Starting phenix.real_space_refine on Mon Mar 11 11:17:25 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvw_4322/03_2024/6fvw_4322_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvw_4322/03_2024/6fvw_4322.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/6fvw_4322/03_2024/6fvw_4322.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvw_4322/03_2024/6fvw_4322.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvw_4322/03_2024/6fvw_4322_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvw_4322/03_2024/6fvw_4322_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= 0.007 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 16 5.49 5 Mg 6 5.21 5 S 396 5.16 5 C 69830 2.51 5 N 18742 2.21 5 O 21604 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "a TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 49": "OD1" <-> "OD2" Residue "a ASP 61": "OD1" <-> "OD2" Residue "a TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 89": "OD1" <-> "OD2" Residue "a GLU 100": "OE1" <-> "OE2" Residue "a PHE 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 111": "OD1" <-> "OD2" Residue "a ASP 115": "OD1" <-> "OD2" Residue "a ASP 158": "OD1" <-> "OD2" Residue "a GLU 177": "OE1" <-> "OE2" Residue "a GLU 183": "OE1" <-> "OE2" Residue "a PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 196": "OE1" <-> "OE2" Residue "a PHE 205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 212": "OD1" <-> "OD2" Residue "a GLU 217": "OE1" <-> "OE2" Residue "a ASP 222": "OD1" <-> "OD2" Residue "a GLU 239": "OE1" <-> "OE2" Residue "b PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 22": "OD1" <-> "OD2" Residue "b GLU 48": "OE1" <-> "OE2" Residue "b TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 103": "OE1" <-> "OE2" Residue "b ASP 140": "OD1" <-> "OD2" Residue "b TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 151": "OD1" <-> "OD2" Residue "b TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 176": "OE1" <-> "OE2" Residue "b ASP 181": "OD1" <-> "OD2" Residue "b GLU 198": "OE1" <-> "OE2" Residue "b ASP 207": "OD1" <-> "OD2" Residue "b GLU 217": "OE1" <-> "OE2" Residue "b ASP 220": "OD1" <-> "OD2" Residue "b PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 242": "OE1" <-> "OE2" Residue "b ASP 245": "OD1" <-> "OD2" Residue "c GLU 16": "OE1" <-> "OE2" Residue "c GLU 27": "OE1" <-> "OE2" Residue "c ASP 42": "OD1" <-> "OD2" Residue "c GLU 58": "OE1" <-> "OE2" Residue "c GLU 64": "OE1" <-> "OE2" Residue "c ASP 71": "OD1" <-> "OD2" Residue "c ASP 105": "OD1" <-> "OD2" Residue "c ARG 113": "NH1" <-> "NH2" Residue "c PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 142": "OD1" <-> "OD2" Residue "c TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 179": "OD1" <-> "OD2" Residue "c ASP 187": "OD1" <-> "OD2" Residue "c GLU 191": "OE1" <-> "OE2" Residue "c ASP 202": "OD1" <-> "OD2" Residue "c TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 209": "OD1" <-> "OD2" Residue "c PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 222": "OD1" <-> "OD2" Residue "c GLU 224": "OE1" <-> "OE2" Residue "c PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 237": "OD1" <-> "OD2" Residue "d ARG 6": "NH1" <-> "NH2" Residue "d GLU 21": "OE1" <-> "OE2" Residue "d GLU 25": "OE1" <-> "OE2" Residue "d PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 81": "OD1" <-> "OD2" Residue "d GLU 87": "OE1" <-> "OE2" Residue "d GLU 101": "OE1" <-> "OE2" Residue "d ASP 102": "OD1" <-> "OD2" Residue "d GLU 107": "OE1" <-> "OE2" Residue "d TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 139": "OD1" <-> "OD2" Residue "d ASP 142": "OD1" <-> "OD2" Residue "d GLU 144": "OE1" <-> "OE2" Residue "d TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 173": "OE1" <-> "OE2" Residue "d TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 183": "OE1" <-> "OE2" Residue "d GLU 190": "OE1" <-> "OE2" Residue "d ASP 218": "OD1" <-> "OD2" Residue "d GLU 227": "OE1" <-> "OE2" Residue "d GLU 228": "OE1" <-> "OE2" Residue "d GLU 242": "OE1" <-> "OE2" Residue "d GLU 245": "OE1" <-> "OE2" Residue "e GLU 7": "OE1" <-> "OE2" Residue "e PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 18": "OE1" <-> "OE2" Residue "e GLU 25": "OE1" <-> "OE2" Residue "e TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 44": "OE1" <-> "OE2" Residue "e ASP 62": "OD1" <-> "OD2" Residue "e GLU 65": "OE1" <-> "OE2" Residue "e ASP 71": "OD1" <-> "OD2" Residue "e ARG 72": "NH1" <-> "NH2" Residue "e TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 104": "OD1" <-> "OD2" Residue "e ASP 118": "OD1" <-> "OD2" Residue "e GLU 130": "OE1" <-> "OE2" Residue "e GLU 131": "OE1" <-> "OE2" Residue "e ASP 148": "OD1" <-> "OD2" Residue "e ASP 150": "OD1" <-> "OD2" Residue "e ASP 151": "OD1" <-> "OD2" Residue "e PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 159": "OE1" <-> "OE2" Residue "e TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 182": "OE1" <-> "OE2" Residue "e GLU 186": "OE1" <-> "OE2" Residue "e GLU 195": "OE1" <-> "OE2" Residue "e GLU 214": "OE1" <-> "OE2" Residue "e TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 232": "OD1" <-> "OD2" Residue "e GLU 242": "OE1" <-> "OE2" Residue "e GLU 245": "OE1" <-> "OE2" Residue "e GLU 247": "OE1" <-> "OE2" Residue "f TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 9": "OD1" <-> "OD2" Residue "f PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 23": "OE1" <-> "OE2" Residue "f TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 67": "OD1" <-> "OD2" Residue "f GLU 68": "OE1" <-> "OE2" Residue "f ASP 80": "OD1" <-> "OD2" Residue "f TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 106": "OE1" <-> "OE2" Residue "f TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 146": "OE1" <-> "OE2" Residue "f GLU 155": "OE1" <-> "OE2" Residue "f TYR 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 173": "OE1" <-> "OE2" Residue "f ASP 183": "OD1" <-> "OD2" Residue "f ASP 203": "OD1" <-> "OD2" Residue "f GLU 204": "OE1" <-> "OE2" Residue "f ASP 209": "OD1" <-> "OD2" Residue "f PHE 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 226": "OD1" <-> "OD2" Residue "f GLU 228": "OE1" <-> "OE2" Residue "g PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 18": "OD1" <-> "OD2" Residue "g ASP 44": "OD1" <-> "OD2" Residue "g ASP 71": "OD1" <-> "OD2" Residue "g TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 84": "OD1" <-> "OD2" Residue "g GLU 95": "OE1" <-> "OE2" Residue "g ASP 114": "OD1" <-> "OD2" Residue "g TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 175": "OE1" <-> "OE2" Residue "g TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 205": "OE1" <-> "OE2" Residue "g ASP 206": "OD1" <-> "OD2" Residue "g ASP 211": "OD1" <-> "OD2" Residue "g PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 234": "OD1" <-> "OD2" Residue "g GLU 238": "OE1" <-> "OE2" Residue "h ASP 19": "OD1" <-> "OD2" Residue "h ASP 60": "OD1" <-> "OD2" Residue "h ASP 66": "OD1" <-> "OD2" Residue "h GLU 93": "OE1" <-> "OE2" Residue "h GLU 97": "OE1" <-> "OE2" Residue "h ASP 100": "OD1" <-> "OD2" Residue "h GLU 153": "OE1" <-> "OE2" Residue "h GLU 159": "OE1" <-> "OE2" Residue "h ASP 162": "OD1" <-> "OD2" Residue "h GLU 193": "OE1" <-> "OE2" Residue "h TYR 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 201": "OE1" <-> "OE2" Residue "i PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 46": "OD1" <-> "OD2" Residue "i TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 133": "OD1" <-> "OD2" Residue "i ASP 149": "OD1" <-> "OD2" Residue "i TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 168": "OE1" <-> "OE2" Residue "i ASP 186": "OD1" <-> "OD2" Residue "i ASP 203": "OD1" <-> "OD2" Residue "i ASP 212": "OD1" <-> "OD2" Residue "i GLU 226": "OE1" <-> "OE2" Residue "i GLU 244": "OE1" <-> "OE2" Residue "i GLU 254": "OE1" <-> "OE2" Residue "i GLU 255": "OE1" <-> "OE2" Residue "j ASP 3": "OD1" <-> "OD2" Residue "j ASP 19": "OD1" <-> "OD2" Residue "j GLU 41": "OE1" <-> "OE2" Residue "j PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 65": "OE1" <-> "OE2" Residue "j TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 78": "OE1" <-> "OE2" Residue "j GLU 85": "OE1" <-> "OE2" Residue "j TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 97": "OE1" <-> "OE2" Residue "j ARG 99": "NH1" <-> "NH2" Residue "j PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 125": "OD1" <-> "OD2" Residue "j ASP 131": "OD1" <-> "OD2" Residue "j GLU 132": "OE1" <-> "OE2" Residue "j ASP 135": "OD1" <-> "OD2" Residue "j ASP 144": "OD1" <-> "OD2" Residue "j GLU 155": "OE1" <-> "OE2" Residue "j GLU 165": "OE1" <-> "OE2" Residue "j ASP 178": "OD1" <-> "OD2" Residue "j TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 193": "OD1" <-> "OD2" Residue "j TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 205": "OD1" <-> "OD2" Residue "k ASP 11": "OD1" <-> "OD2" Residue "k ARG 23": "NH1" <-> "NH2" Residue "k ASP 30": "OD1" <-> "OD2" Residue "k ASP 32": "OD1" <-> "OD2" Residue "k GLU 49": "OE1" <-> "OE2" Residue "k ASP 52": "OD1" <-> "OD2" Residue "k ASP 72": "OD1" <-> "OD2" Residue "k GLU 74": "OE1" <-> "OE2" Residue "k TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 120": "OD1" <-> "OD2" Residue "k TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 155": "OE1" <-> "OE2" Residue "k ASP 159": "OD1" <-> "OD2" Residue "k ASP 175": "OD1" <-> "OD2" Residue "k ASP 185": "OD1" <-> "OD2" Residue "k ASP 193": "OD1" <-> "OD2" Residue "k ASP 194": "OD1" <-> "OD2" Residue "k PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 92": "OD1" <-> "OD2" Residue "l GLU 111": "OE1" <-> "OE2" Residue "l GLU 145": "OE1" <-> "OE2" Residue "l TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 196": "NH1" <-> "NH2" Residue "l ASP 200": "OD1" <-> "OD2" Residue "l ASP 216": "OD1" <-> "OD2" Residue "l ASP 222": "OD1" <-> "OD2" Residue "l TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 257": "OE1" <-> "OE2" Residue "l GLU 270": "OE1" <-> "OE2" Residue "m GLU 26": "OE1" <-> "OE2" Residue "m PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 34": "OD1" <-> "OD2" Residue "m ARG 36": "NH1" <-> "NH2" Residue "m TYR 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 53": "OD1" <-> "OD2" Residue "m PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 68": "OD1" <-> "OD2" Residue "m ASP 70": "OD1" <-> "OD2" Residue "m TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 124": "OE1" <-> "OE2" Residue "m ASP 125": "OD1" <-> "OD2" Residue "m TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 134": "OD1" <-> "OD2" Residue "m TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 142": "OE1" <-> "OE2" Residue "m PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 169": "OE1" <-> "OE2" Residue "m GLU 186": "OE1" <-> "OE2" Residue "m ASP 194": "OD1" <-> "OD2" Residue "m GLU 223": "OE1" <-> "OE2" Residue "m ASP 230": "OD1" <-> "OD2" Residue "n TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 50": "OD1" <-> "OD2" Residue "n GLU 73": "OE1" <-> "OE2" Residue "n ASP 80": "OD1" <-> "OD2" Residue "n ASP 92": "OD1" <-> "OD2" Residue "n GLU 97": "OE1" <-> "OE2" Residue "n ASP 110": "OD1" <-> "OD2" Residue "n ASP 115": "OD1" <-> "OD2" Residue "n GLU 118": "OE1" <-> "OE2" Residue "n TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 193": "OD1" <-> "OD2" Residue "n ASP 197": "OD1" <-> "OD2" Residue "n GLU 207": "OE1" <-> "OE2" Residue "n GLU 208": "OE1" <-> "OE2" Residue "n ARG 215": "NH1" <-> "NH2" Residue "n PHE 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 234": "OD1" <-> "OD2" Residue "n PHE 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 253": "OD1" <-> "OD2" Residue "n ASP 257": "OD1" <-> "OD2" Residue "A TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 22": "OE1" <-> "OE2" Residue "A GLU 29": "OE1" <-> "OE2" Residue "A PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 61": "OD1" <-> "OD2" Residue "A ASP 65": "OD1" <-> "OD2" Residue "A TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 89": "OD1" <-> "OD2" Residue "A GLU 103": "OE1" <-> "OE2" Residue "A TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 111": "OD1" <-> "OD2" Residue "A GLU 149": "OE1" <-> "OE2" Residue "A ASP 158": "OD1" <-> "OD2" Residue "A GLU 183": "OE1" <-> "OE2" Residue "A ASP 192": "OD1" <-> "OD2" Residue "A GLU 197": "OE1" <-> "OE2" Residue "A GLU 200": "OE1" <-> "OE2" Residue "A ASP 212": "OD1" <-> "OD2" Residue "A GLU 217": "OE1" <-> "OE2" Residue "A GLU 224": "OE1" <-> "OE2" Residue "A GLU 239": "OE1" <-> "OE2" Residue "A GLU 243": "OE1" <-> "OE2" Residue "B PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 22": "OD1" <-> "OD2" Residue "B GLU 59": "OE1" <-> "OE2" Residue "B TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 113": "OE1" <-> "OE2" Residue "B GLU 120": "OE1" <-> "OE2" Residue "B PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 184": "OE1" <-> "OE2" Residue "B ASP 187": "OD1" <-> "OD2" Residue "B GLU 198": "OE1" <-> "OE2" Residue "B GLU 201": "OE1" <-> "OE2" Residue "B PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 210": "OE1" <-> "OE2" Residue "B ASP 216": "OD1" <-> "OD2" Residue "B ASP 220": "OD1" <-> "OD2" Residue "B TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 245": "OD1" <-> "OD2" Residue "C GLU 16": "OE1" <-> "OE2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 42": "OD1" <-> "OD2" Residue "C GLU 64": "OE1" <-> "OE2" Residue "C TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 105": "OD1" <-> "OD2" Residue "C GLU 109": "OE1" <-> "OE2" Residue "C ARG 113": "NH1" <-> "NH2" Residue "C PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 142": "OD1" <-> "OD2" Residue "C TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 179": "OD1" <-> "OD2" Residue "C ASP 182": "OD1" <-> "OD2" Residue "C ASP 187": "OD1" <-> "OD2" Residue "C GLU 191": "OE1" <-> "OE2" Residue "C ASP 209": "OD1" <-> "OD2" Residue "C ASP 222": "OD1" <-> "OD2" Residue "C GLU 224": "OE1" <-> "OE2" Residue "C PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 6": "NH1" <-> "NH2" Residue "D ASP 14": "OD1" <-> "OD2" Residue "D GLU 21": "OE1" <-> "OE2" Residue "D GLU 25": "OE1" <-> "OE2" Residue "D GLU 47": "OE1" <-> "OE2" Residue "D ASP 56": "OD1" <-> "OD2" Residue "D ASP 68": "OD1" <-> "OD2" Residue "D PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 87": "OE1" <-> "OE2" Residue "D GLU 101": "OE1" <-> "OE2" Residue "D ASP 102": "OD1" <-> "OD2" Residue "D ASP 142": "OD1" <-> "OD2" Residue "D GLU 144": "OE1" <-> "OE2" Residue "D GLU 173": "OE1" <-> "OE2" Residue "D GLU 176": "OE1" <-> "OE2" Residue "D GLU 189": "OE1" <-> "OE2" Residue "D GLU 190": "OE1" <-> "OE2" Residue "D ASP 218": "OD1" <-> "OD2" Residue "D ASP 220": "OD1" <-> "OD2" Residue "D GLU 228": "OE1" <-> "OE2" Residue "D GLU 239": "OE1" <-> "OE2" Residue "D GLU 242": "OE1" <-> "OE2" Residue "D GLU 245": "OE1" <-> "OE2" Residue "D ASP 247": "OD1" <-> "OD2" Residue "E ASP 9": "OD1" <-> "OD2" Residue "E PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 44": "OE1" <-> "OE2" Residue "E GLU 51": "OE1" <-> "OE2" Residue "E GLU 60": "OE1" <-> "OE2" Residue "E ASP 62": "OD1" <-> "OD2" Residue "E GLU 65": "OE1" <-> "OE2" Residue "E GLU 69": "OE1" <-> "OE2" Residue "E ARG 72": "NH1" <-> "NH2" Residue "E GLU 90": "OE1" <-> "OE2" Residue "E TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 104": "OD1" <-> "OD2" Residue "E GLU 105": "OE1" <-> "OE2" Residue "E ASP 118": "OD1" <-> "OD2" Residue "E GLU 130": "OE1" <-> "OE2" Residue "E GLU 131": "OE1" <-> "OE2" Residue "E ASP 148": "OD1" <-> "OD2" Residue "E ASP 150": "OD1" <-> "OD2" Residue "E ASP 151": "OD1" <-> "OD2" Residue "E PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 159": "OE1" <-> "OE2" Residue "E TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 182": "OE1" <-> "OE2" Residue "E GLU 186": "OE1" <-> "OE2" Residue "E GLU 197": "OE1" <-> "OE2" Residue "E GLU 209": "OE1" <-> "OE2" Residue "E GLU 210": "OE1" <-> "OE2" Residue "E ASP 213": "OD1" <-> "OD2" Residue "E GLU 214": "OE1" <-> "OE2" Residue "E ASP 226": "OD1" <-> "OD2" Residue "E TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 247": "OE1" <-> "OE2" Residue "E GLU 250": "OE1" <-> "OE2" Residue "F PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 67": "OD1" <-> "OD2" Residue "F GLU 68": "OE1" <-> "OE2" Residue "F ASP 80": "OD1" <-> "OD2" Residue "F TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 106": "OE1" <-> "OE2" Residue "F TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 146": "OE1" <-> "OE2" Residue "F GLU 155": "OE1" <-> "OE2" Residue "F TYR 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 183": "OD1" <-> "OD2" Residue "F ASP 187": "OD1" <-> "OD2" Residue "F GLU 204": "OE1" <-> "OE2" Residue "F ASP 219": "OD1" <-> "OD2" Residue "G ASP 18": "OD1" <-> "OD2" Residue "G GLU 32": "OE1" <-> "OE2" Residue "G ASP 44": "OD1" <-> "OD2" Residue "G ASP 71": "OD1" <-> "OD2" Residue "G ASP 84": "OD1" <-> "OD2" Residue "G GLU 95": "OE1" <-> "OE2" Residue "G PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 114": "OD1" <-> "OD2" Residue "G TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 152": "OE1" <-> "OE2" Residue "G TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 205": "OE1" <-> "OE2" Residue "G ASP 206": "OD1" <-> "OD2" Residue "G GLU 209": "OE1" <-> "OE2" Residue "G GLU 223": "OE1" <-> "OE2" Residue "G PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 73": "OE1" <-> "OE2" Residue "1 TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 93": "OE1" <-> "OE2" Residue "1 TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 148": "OD1" <-> "OD2" Residue "1 GLU 158": "OE1" <-> "OE2" Residue "1 GLU 159": "OE1" <-> "OE2" Residue "1 ASP 162": "OD1" <-> "OD2" Residue "1 GLU 193": "OE1" <-> "OE2" Residue "1 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 200": "OD1" <-> "OD2" Residue "2 ASP 46": "OD1" <-> "OD2" Residue "2 ASP 57": "OD1" <-> "OD2" Residue "2 ASP 80": "OD1" <-> "OD2" Residue "2 GLU 82": "OE1" <-> "OE2" Residue "2 TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 102": "OE1" <-> "OE2" Residue "2 PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 133": "OD1" <-> "OD2" Residue "2 ASP 149": "OD1" <-> "OD2" Residue "2 GLU 178": "OE1" <-> "OE2" Residue "2 GLU 179": "OE1" <-> "OE2" Residue "2 ASP 186": "OD1" <-> "OD2" Residue "2 ASP 195": "OD1" <-> "OD2" Residue "2 ASP 212": "OD1" <-> "OD2" Residue "2 GLU 214": "OE1" <-> "OE2" Residue "2 TYR 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 226": "OE1" <-> "OE2" Residue "2 GLU 227": "OE1" <-> "OE2" Residue "2 GLU 255": "OE1" <-> "OE2" Residue "3 ASP 26": "OD1" <-> "OD2" Residue "3 GLU 41": "OE1" <-> "OE2" Residue "3 ASP 59": "OD1" <-> "OD2" Residue "3 GLU 65": "OE1" <-> "OE2" Residue "3 GLU 79": "OE1" <-> "OE2" Residue "3 GLU 83": "OE1" <-> "OE2" Residue "3 GLU 97": "OE1" <-> "OE2" Residue "3 ARG 99": "NH1" <-> "NH2" Residue "3 PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 125": "OD1" <-> "OD2" Residue "3 ASP 131": "OD1" <-> "OD2" Residue "3 ASP 144": "OD1" <-> "OD2" Residue "3 GLU 155": "OE1" <-> "OE2" Residue "3 GLU 159": "OE1" <-> "OE2" Residue "3 GLU 161": "OE1" <-> "OE2" Residue "3 GLU 165": "OE1" <-> "OE2" Residue "3 ASP 178": "OD1" <-> "OD2" Residue "3 TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 2": "OD1" <-> "OD2" Residue "4 ASP 11": "OD1" <-> "OD2" Residue "4 ARG 23": "NH1" <-> "NH2" Residue "4 ASP 33": "OD1" <-> "OD2" Residue "4 PHE 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 49": "OE1" <-> "OE2" Residue "4 GLU 58": "OE1" <-> "OE2" Residue "4 ASP 72": "OD1" <-> "OD2" Residue "4 GLU 74": "OE1" <-> "OE2" Residue "4 GLU 87": "OE1" <-> "OE2" Residue "4 TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 167": "OE1" <-> "OE2" Residue "4 GLU 169": "OE1" <-> "OE2" Residue "4 ASP 185": "OD1" <-> "OD2" Residue "4 ASP 187": "OD1" <-> "OD2" Residue "4 ASP 193": "OD1" <-> "OD2" Residue "5 ASP 126": "OD1" <-> "OD2" Residue "5 TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 193": "OD1" <-> "OD2" Residue "5 ARG 196": "NH1" <-> "NH2" Residue "5 ASP 200": "OD1" <-> "OD2" Residue "5 ASP 243": "OD1" <-> "OD2" Residue "5 GLU 257": "OE1" <-> "OE2" Residue "5 ASP 258": "OD1" <-> "OD2" Residue "5 GLU 270": "OE1" <-> "OE2" Residue "5 GLU 278": "OE1" <-> "OE2" Residue "5 GLU 279": "OE1" <-> "OE2" Residue "5 PHE 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 27": "OD1" <-> "OD2" Residue "6 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 34": "OD1" <-> "OD2" Residue "6 ARG 36": "NH1" <-> "NH2" Residue "6 GLU 48": "OE1" <-> "OE2" Residue "6 ASP 53": "OD1" <-> "OD2" Residue "6 ASP 56": "OD1" <-> "OD2" Residue "6 ASP 86": "OD1" <-> "OD2" Residue "6 ASP 89": "OD1" <-> "OD2" Residue "6 PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 123": "OD1" <-> "OD2" Residue "6 GLU 124": "OE1" <-> "OE2" Residue "6 ASP 125": "OD1" <-> "OD2" Residue "6 TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 134": "OD1" <-> "OD2" Residue "6 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 142": "OE1" <-> "OE2" Residue "6 ASP 159": "OD1" <-> "OD2" Residue "6 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 186": "OE1" <-> "OE2" Residue "6 ASP 194": "OD1" <-> "OD2" Residue "6 PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 208": "OD1" <-> "OD2" Residue "6 ASP 218": "OD1" <-> "OD2" Residue "6 GLU 226": "OE1" <-> "OE2" Residue "7 TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 50": "OD1" <-> "OD2" Residue "7 ASP 80": "OD1" <-> "OD2" Residue "7 ASP 92": "OD1" <-> "OD2" Residue "7 ASP 102": "OD1" <-> "OD2" Residue "7 GLU 106": "OE1" <-> "OE2" Residue "7 ASP 110": "OD1" <-> "OD2" Residue "7 GLU 117": "OE1" <-> "OE2" Residue "7 TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 157": "OD1" <-> "OD2" Residue "7 TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 195": "OE1" <-> "OE2" Residue "7 GLU 208": "OE1" <-> "OE2" Residue "7 ARG 215": "NH1" <-> "NH2" Residue "7 PHE 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 253": "OD1" <-> "OD2" Residue "7 PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 257": "OD1" <-> "OD2" Residue "7 TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 14": "OE1" <-> "OE2" Residue "W ASP 20": "OD1" <-> "OD2" Residue "W PHE 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 27": "OE1" <-> "OE2" Residue "W ASP 31": "OD1" <-> "OD2" Residue "W PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 68": "OE1" <-> "OE2" Residue "W ASP 78": "OD1" <-> "OD2" Residue "W ASP 123": "OD1" <-> "OD2" Residue "W PHE 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 148": "OE1" <-> "OE2" Residue "W GLU 152": "OE1" <-> "OE2" Residue "W GLU 156": "OE1" <-> "OE2" Residue "W TYR 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 183": "OE1" <-> "OE2" Residue "W GLU 193": "OE1" <-> "OE2" Residue "W GLU 194": "OE1" <-> "OE2" Residue "V ASP 22": "OD1" <-> "OD2" Residue "V TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 48": "OE1" <-> "OE2" Residue "V GLU 56": "OE1" <-> "OE2" Residue "V ASP 60": "OD1" <-> "OD2" Residue "V TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 81": "OE1" <-> "OE2" Residue "V ASP 84": "OD1" <-> "OD2" Residue "V ASP 93": "OD1" <-> "OD2" Residue "V ASP 101": "OD1" <-> "OD2" Residue "V TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 122": "OD1" <-> "OD2" Residue "V PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 130": "OE1" <-> "OE2" Residue "V ASP 142": "OD1" <-> "OD2" Residue "V ASP 154": "OD1" <-> "OD2" Residue "V PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 169": "OE1" <-> "OE2" Residue "V ASP 202": "OD1" <-> "OD2" Residue "V TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 209": "OE1" <-> "OE2" Residue "V TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 229": "OD1" <-> "OD2" Residue "V GLU 232": "OE1" <-> "OE2" Residue "V GLU 235": "OE1" <-> "OE2" Residue "V GLU 258": "OE1" <-> "OE2" Residue "V GLU 263": "OE1" <-> "OE2" Residue "V GLU 265": "OE1" <-> "OE2" Residue "V TYR 270": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 275": "OD1" <-> "OD2" Residue "V GLU 282": "OE1" <-> "OE2" Residue "V ASP 285": "OD1" <-> "OD2" Residue "V GLU 289": "OE1" <-> "OE2" Residue "T PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 19": "OD1" <-> "OD2" Residue "T TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 33": "OE1" <-> "OE2" Residue "T ASP 49": "OD1" <-> "OD2" Residue "T PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 79": "OE1" <-> "OE2" Residue "T GLU 98": "OE1" <-> "OE2" Residue "T ASP 100": "OD1" <-> "OD2" Residue "T PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 130": "OD1" <-> "OD2" Residue "T GLU 137": "OE1" <-> "OE2" Residue "T ASP 138": "OD1" <-> "OD2" Residue "T GLU 154": "OE1" <-> "OE2" Residue "T ASP 187": "OD1" <-> "OD2" Residue "T GLU 194": "OE1" <-> "OE2" Residue "T TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 214": "OE1" <-> "OE2" Residue "T GLU 216": "OE1" <-> "OE2" Residue "T GLU 223": "OE1" <-> "OE2" Residue "T PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 246": "OE1" <-> "OE2" Residue "T ASP 247": "OD1" <-> "OD2" Residue "T GLU 248": "OE1" <-> "OE2" Residue "T ASP 254": "OD1" <-> "OD2" Residue "T GLU 261": "OE1" <-> "OE2" Residue "T TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 271": "OE1" <-> "OE2" Residue "X PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 19": "OE1" <-> "OE2" Residue "X ASP 20": "OD1" <-> "OD2" Residue "X GLU 39": "OE1" <-> "OE2" Residue "X GLU 40": "OE1" <-> "OE2" Residue "X GLU 41": "OE1" <-> "OE2" Residue "X GLU 49": "OE1" <-> "OE2" Residue "X GLU 72": "OE1" <-> "OE2" Residue "X GLU 95": "OE1" <-> "OE2" Residue "X TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 118": "OD1" <-> "OD2" Residue "X TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 15": "OD1" <-> "OD2" Residue "Y GLU 22": "OE1" <-> "OE2" Residue "Y GLU 30": "OE1" <-> "OE2" Residue "Y GLU 34": "OE1" <-> "OE2" Residue "Y GLU 47": "OE1" <-> "OE2" Residue "Y GLU 61": "OE1" <-> "OE2" Residue "Y ASP 65": "OD1" <-> "OD2" Residue "Y ASP 66": "OD1" <-> "OD2" Residue "Y GLU 68": "OE1" <-> "OE2" Residue "Y ASP 70": "OD1" <-> "OD2" Residue "Y PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 80": "OE1" <-> "OE2" Residue "Y ASP 82": "OD1" <-> "OD2" Residue "Z GLU 14": "OE1" <-> "OE2" Residue "Z GLU 21": "OE1" <-> "OE2" Residue "Z GLU 35": "OE1" <-> "OE2" Residue "Z GLU 58": "OE1" <-> "OE2" Residue "Z GLU 73": "OE1" <-> "OE2" Residue "Z GLU 128": "OE1" <-> "OE2" Residue "Z GLU 147": "OE1" <-> "OE2" Residue "Z GLU 152": "OE1" <-> "OE2" Residue "Z GLU 160": "OE1" <-> "OE2" Residue "Z GLU 174": "OE1" <-> "OE2" Residue "Z GLU 194": "OE1" <-> "OE2" Residue "Z GLU 226": "OE1" <-> "OE2" Residue "Z GLU 228": "OE1" <-> "OE2" Residue "Z ASP 238": "OD1" <-> "OD2" Residue "Z GLU 260": "OE1" <-> "OE2" Residue "Z GLU 277": "OE1" <-> "OE2" Residue "Z GLU 291": "OE1" <-> "OE2" Residue "Z TYR 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 324": "OE1" <-> "OE2" Residue "Z GLU 337": "OE1" <-> "OE2" Residue "Z GLU 345": "OE1" <-> "OE2" Residue "Z GLU 521": "OE1" <-> "OE2" Residue "Z GLU 557": "OE1" <-> "OE2" Residue "Z GLU 704": "OE1" <-> "OE2" Residue "Z GLU 724": "OE1" <-> "OE2" Residue "Z GLU 726": "OE1" <-> "OE2" Residue "Z GLU 735": "OE1" <-> "OE2" Residue "Z GLU 755": "OE1" <-> "OE2" Residue "Z GLU 770": "OE1" <-> "OE2" Residue "Z GLU 806": "OE1" <-> "OE2" Residue "Z TYR 838": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 841": "OE1" <-> "OE2" Residue "Z ASP 843": "OD1" <-> "OD2" Residue "Z GLU 966": "OE1" <-> "OE2" Residue "Z GLU 969": "OE1" <-> "OE2" Residue "N GLU 26": "OE1" <-> "OE2" Residue "N ASP 33": "OD1" <-> "OD2" Residue "N ASP 45": "OD1" <-> "OD2" Residue "N GLU 47": "OE1" <-> "OE2" Residue "N ASP 52": "OD1" <-> "OD2" Residue "N PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 76": "OE1" <-> "OE2" Residue "N TYR 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 87": "OD1" <-> "OD2" Residue "N ASP 90": "OD1" <-> "OD2" Residue "N ASP 92": "OD1" <-> "OD2" Residue "N GLU 93": "OE1" <-> "OE2" Residue "N PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 107": "OE1" <-> "OE2" Residue "N TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 112": "OE1" <-> "OE2" Residue "N ASP 120": "OD1" <-> "OD2" Residue "N PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 127": "OD1" <-> "OD2" Residue "N ASP 130": "OD1" <-> "OD2" Residue "N GLU 142": "OE1" <-> "OE2" Residue "N TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 167": "OE1" <-> "OE2" Residue "N ASP 175": "OD1" <-> "OD2" Residue "N TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 247": "OE1" <-> "OE2" Residue "N GLU 248": "OE1" <-> "OE2" Residue "N GLU 251": "OE1" <-> "OE2" Residue "N PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 276": "OE1" <-> "OE2" Residue "N TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 297": "OD1" <-> "OD2" Residue "N TYR 299": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 345": "OD1" <-> "OD2" Residue "N PHE 348": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 389": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 394": "NH1" <-> "NH2" Residue "N PHE 399": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 418": "OD1" <-> "OD2" Residue "N ASP 436": "OD1" <-> "OD2" Residue "N GLU 437": "OE1" <-> "OE2" Residue "N ASP 438": "OD1" <-> "OD2" Residue "N GLU 461": "OE1" <-> "OE2" Residue "N TYR 504": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 507": "OE1" <-> "OE2" Residue "N TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 530": "OE1" <-> "OE2" Residue "N ASP 534": "OD1" <-> "OD2" Residue "N GLU 544": "OE1" <-> "OE2" Residue "N ASP 578": "OD1" <-> "OD2" Residue "N PHE 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 598": "OD1" <-> "OD2" Residue "N TYR 599": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 623": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 639": "OD1" <-> "OD2" Residue "N ASP 647": "OD1" <-> "OD2" Residue "N ASP 650": "OD1" <-> "OD2" Residue "N PHE 651": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 669": "OE1" <-> "OE2" Residue "N ASP 677": "OD1" <-> "OD2" Residue "N PHE 697": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 726": "OD1" <-> "OD2" Residue "N TYR 741": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 743": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 748": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 753": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 765": "OD1" <-> "OD2" Residue "N PHE 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 776": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 782": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 784": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 788": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 789": "OE1" <-> "OE2" Residue "N GLU 820": "OE1" <-> "OE2" Residue "N GLU 827": "OE1" <-> "OE2" Residue "N GLU 831": "OE1" <-> "OE2" Residue "N GLU 834": "OE1" <-> "OE2" Residue "N GLU 836": "OE1" <-> "OE2" Residue "N GLU 838": "OE1" <-> "OE2" Residue "N GLU 840": "OE1" <-> "OE2" Residue "N GLU 848": "OE1" <-> "OE2" Residue "N GLU 851": "OE1" <-> "OE2" Residue "N PHE 856": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 857": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 866": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 884": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 887": "OD1" <-> "OD2" Residue "N ASP 907": "OD1" <-> "OD2" Residue "N GLU 918": "OE1" <-> "OE2" Residue "N ASP 925": "OD1" <-> "OD2" Residue "S TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 40": "OE1" <-> "OE2" Residue "S ASP 49": "OD1" <-> "OD2" Residue "S PHE 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 124": "OE1" <-> "OE2" Residue "S PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 192": "OE1" <-> "OE2" Residue "S ASP 204": "OD1" <-> "OD2" Residue "S PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 240": "OD1" <-> "OD2" Residue "S PHE 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 291": "OE1" <-> "OE2" Residue "S GLU 329": "OE1" <-> "OE2" Residue "S TYR 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 360": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 406": "OD1" <-> "OD2" Residue "S TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 429": "OD1" <-> "OD2" Residue "S GLU 439": "OE1" <-> "OE2" Residue "S ASP 440": "OD1" <-> "OD2" Residue "S ASP 453": "OD1" <-> "OD2" Residue "S GLU 455": "OE1" <-> "OE2" Residue "S ASP 456": "OD1" <-> "OD2" Residue "S PHE 461": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 462": "OD1" <-> "OD2" Residue "S GLU 483": "OE1" <-> "OE2" Residue "S GLU 491": "OE1" <-> "OE2" Residue "P ASP 4": "OD1" <-> "OD2" Residue "P ASP 12": "OD1" <-> "OD2" Residue "P GLU 19": "OE1" <-> "OE2" Residue "P GLU 20": "OE1" <-> "OE2" Residue "P ASP 25": "OD1" <-> "OD2" Residue "P ASP 37": "OD1" <-> "OD2" Residue "P GLU 57": "OE1" <-> "OE2" Residue "P ASP 74": "OD1" <-> "OD2" Residue "P TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 102": "OE1" <-> "OE2" Residue "P TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 120": "OE1" <-> "OE2" Residue "P ASP 142": "OD1" <-> "OD2" Residue "P GLU 149": "OE1" <-> "OE2" Residue "P GLU 150": "OE1" <-> "OE2" Residue "P ASP 158": "OD1" <-> "OD2" Residue "P TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 175": "OE1" <-> "OE2" Residue "P GLU 185": "OE1" <-> "OE2" Residue "P ASP 192": "OD1" <-> "OD2" Residue "P PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 214": "OE1" <-> "OE2" Residue "P TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 233": "OE1" <-> "OE2" Residue "P TYR 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 236": "OE1" <-> "OE2" Residue "P ASP 253": "OD1" <-> "OD2" Residue "P TYR 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 287": "OD1" <-> "OD2" Residue "P GLU 294": "OE1" <-> "OE2" Residue "P GLU 297": "OE1" <-> "OE2" Residue "P PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 307": "OE1" <-> "OE2" Residue "P TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 326": "OD1" <-> "OD2" Residue "P GLU 332": "OE1" <-> "OE2" Residue "P GLU 347": "OE1" <-> "OE2" Residue "P GLU 355": "OE1" <-> "OE2" Residue "P GLU 373": "OE1" <-> "OE2" Residue "P GLU 377": "OE1" <-> "OE2" Residue "P ASP 382": "OD1" <-> "OD2" Residue "P GLU 424": "OE1" <-> "OE2" Residue "P GLU 427": "OE1" <-> "OE2" Residue "P GLU 437": "OE1" <-> "OE2" Residue "Q GLU 9": "OE1" <-> "OE2" Residue "Q GLU 17": "OE1" <-> "OE2" Residue "Q GLU 22": "OE1" <-> "OE2" Residue "Q ASP 34": "OD1" <-> "OD2" Residue "Q ASP 48": "OD1" <-> "OD2" Residue "Q GLU 55": "OE1" <-> "OE2" Residue "Q GLU 76": "OE1" <-> "OE2" Residue "Q PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 105": "OE1" <-> "OE2" Residue "Q ASP 109": "OD1" <-> "OD2" Residue "Q ASP 112": "OD1" <-> "OD2" Residue "Q ASP 113": "OD1" <-> "OD2" Residue "Q GLU 119": "OE1" <-> "OE2" Residue "Q GLU 123": "OE1" <-> "OE2" Residue "Q GLU 128": "OE1" <-> "OE2" Residue "Q TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 160": "OD1" <-> "OD2" Residue "Q PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 170": "OD1" <-> "OD2" Residue "Q TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 228": "OE1" <-> "OE2" Residue "Q TYR 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 241": "OE1" <-> "OE2" Residue "Q PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 244": "OE1" <-> "OE2" Residue "Q TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 277": "OD1" <-> "OD2" Residue "Q TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 289": "OE1" <-> "OE2" Residue "Q TYR 291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 297": "OD1" <-> "OD2" Residue "Q GLU 304": "OE1" <-> "OE2" Residue "Q ASP 313": "OD1" <-> "OD2" Residue "Q TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 322": "OE1" <-> "OE2" Residue "Q GLU 329": "OE1" <-> "OE2" Residue "Q TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 344": "OE1" <-> "OE2" Residue "Q GLU 355": "OE1" <-> "OE2" Residue "Q GLU 358": "OE1" <-> "OE2" Residue "Q GLU 374": "OE1" <-> "OE2" Residue "Q ASP 383": "OD1" <-> "OD2" Residue "Q TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 391": "OD1" <-> "OD2" Residue "Q TYR 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 401": "OE1" <-> "OE2" Residue "Q ASP 406": "OD1" <-> "OD2" Residue "Q ASP 424": "OD1" <-> "OD2" Residue "R GLU 25": "OE1" <-> "OE2" Residue "R GLU 41": "OE1" <-> "OE2" Residue "R GLU 48": "OE1" <-> "OE2" Residue "R TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 80": "OE1" <-> "OE2" Residue "R GLU 90": "OE1" <-> "OE2" Residue "R GLU 97": "OE1" <-> "OE2" Residue "R GLU 112": "OE1" <-> "OE2" Residue "R GLU 121": "OE1" <-> "OE2" Residue "R ASP 123": "OD1" <-> "OD2" Residue "R GLU 127": "OE1" <-> "OE2" Residue "R ASP 146": "OD1" <-> "OD2" Residue "R GLU 151": "OE1" <-> "OE2" Residue "R ASP 169": "OD1" <-> "OD2" Residue "R PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 183": "OD1" <-> "OD2" Residue "R TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 199": "OE1" <-> "OE2" Residue "R TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 262": "OE1" <-> "OE2" Residue "R ASP 265": "OD1" <-> "OD2" Residue "R ASP 272": "OD1" <-> "OD2" Residue "R TYR 301": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 343": "OE1" <-> "OE2" Residue "R ASP 365": "OD1" <-> "OD2" Residue "R ASP 367": "OD1" <-> "OD2" Residue "R PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 6": "OE1" <-> "OE2" Residue "U ASP 20": "OD1" <-> "OD2" Residue "U ASP 40": "OD1" <-> "OD2" Residue "U PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 69": "OD1" <-> "OD2" Residue "U TYR 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 78": "OE1" <-> "OE2" Residue "U GLU 87": "OE1" <-> "OE2" Residue "U TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 124": "OD1" <-> "OD2" Residue "U ASP 135": "OD1" <-> "OD2" Residue "U GLU 141": "OE1" <-> "OE2" Residue "U ASP 145": "OD1" <-> "OD2" Residue "U PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 162": "OE1" <-> "OE2" Residue "U GLU 167": "OE1" <-> "OE2" Residue "U GLU 168": "OE1" <-> "OE2" Residue "U GLU 172": "OE1" <-> "OE2" Residue "U ASP 180": "OD1" <-> "OD2" Residue "U ASP 206": "OD1" <-> "OD2" Residue "U GLU 209": "OE1" <-> "OE2" Residue "U ASP 244": "OD1" <-> "OD2" Residue "U ASP 245": "OD1" <-> "OD2" Residue "U GLU 250": "OE1" <-> "OE2" Residue "U ASP 253": "OD1" <-> "OD2" Residue "U GLU 272": "OE1" <-> "OE2" Residue "U PHE 288": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 293": "OE1" <-> "OE2" Residue "U GLU 303": "OE1" <-> "OE2" Residue "O GLU 6": "OE1" <-> "OE2" Residue "O ASP 19": "OD1" <-> "OD2" Residue "O PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 27": "OE1" <-> "OE2" Residue "O GLU 34": "OE1" <-> "OE2" Residue "O GLU 43": "OE1" <-> "OE2" Residue "O ASP 51": "OD1" <-> "OD2" Residue "O ARG 60": "NH1" <-> "NH2" Residue "O ASP 63": "OD1" <-> "OD2" Residue "O PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 88": "OD1" <-> "OD2" Residue "O PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 93": "OD1" <-> "OD2" Residue "O GLU 94": "OE1" <-> "OE2" Residue "O TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 101": "OD1" <-> "OD2" Residue "O GLU 108": "OE1" <-> "OE2" Residue "O ASP 121": "OD1" <-> "OD2" Residue "O GLU 132": "OE1" <-> "OE2" Residue "O ASP 151": "OD1" <-> "OD2" Residue "O GLU 154": "OE1" <-> "OE2" Residue "O ASP 158": "OD1" <-> "OD2" Residue "O TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 184": "OD1" <-> "OD2" Residue "O TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 200": "OE1" <-> "OE2" Residue "O GLU 209": "OE1" <-> "OE2" Residue "O ASP 216": "OD1" <-> "OD2" Residue "O TYR 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 264": "OD1" <-> "OD2" Residue "O ASP 267": "OD1" <-> "OD2" Residue "O GLU 298": "OE1" <-> "OE2" Residue "O GLU 311": "OE1" <-> "OE2" Residue "O ASP 342": "OD1" <-> "OD2" Residue "O ASP 375": "OD1" <-> "OD2" Residue "O GLU 378": "OE1" <-> "OE2" Residue "H GLU 53": "OE1" <-> "OE2" Residue "H ASP 55": "OD1" <-> "OD2" Residue "H ASP 58": "OD1" <-> "OD2" Residue "H GLU 60": "OE1" <-> "OE2" Residue "H GLU 65": "OE1" <-> "OE2" Residue "H GLU 71": "OE1" <-> "OE2" Residue "H ASP 73": "OD1" <-> "OD2" Residue "H GLU 93": "OE1" <-> "OE2" Residue "H GLU 94": "OE1" <-> "OE2" Residue "H GLU 111": "OE1" <-> "OE2" Residue "H GLU 114": "OE1" <-> "OE2" Residue "H ASP 135": "OD1" <-> "OD2" Residue "H ASP 137": "OD1" <-> "OD2" Residue "H GLU 138": "OE1" <-> "OE2" Residue "H ASP 139": "OD1" <-> "OD2" Residue "H ASP 142": "OD1" <-> "OD2" Residue "H TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 161": "OE1" <-> "OE2" Residue "H ASP 167": "OD1" <-> "OD2" Residue "H GLU 169": "OE1" <-> "OE2" Residue "H GLU 184": "OE1" <-> "OE2" Residue "H GLU 201": "OE1" <-> "OE2" Residue "H GLU 202": "OE1" <-> "OE2" Residue "H ASP 205": "OD1" <-> "OD2" Residue "H ASP 210": "OD1" <-> "OD2" Residue "H GLU 219": "OE1" <-> "OE2" Residue "H GLU 226": "OE1" <-> "OE2" Residue "H PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 241": "OD1" <-> "OD2" Residue "H ASP 268": "OD1" <-> "OD2" Residue "H PHE 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 293": "OE1" <-> "OE2" Residue "H GLU 296": "OE1" <-> "OE2" Residue "H PHE 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 312": "OD1" <-> "OD2" Residue "H ASP 320": "OD1" <-> "OD2" Residue "H ASP 321": "OD1" <-> "OD2" Residue "H ASP 326": "OD1" <-> "OD2" Residue "H ASP 344": "OD1" <-> "OD2" Residue "H PHE 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 376": "OE1" <-> "OE2" Residue "H PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 383": "OE1" <-> "OE2" Residue "H GLU 405": "OE1" <-> "OE2" Residue "H GLU 418": "OE1" <-> "OE2" Residue "H GLU 440": "OE1" <-> "OE2" Residue "H TYR 463": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 63": "OE1" <-> "OE2" Residue "I ASP 67": "OD1" <-> "OD2" Residue "I GLU 72": "OE1" <-> "OE2" Residue "I PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 86": "OE1" <-> "OE2" Residue "I GLU 90": "OE1" <-> "OE2" Residue "I GLU 92": "OE1" <-> "OE2" Residue "I GLU 97": "OE1" <-> "OE2" Residue "I GLU 111": "OE1" <-> "OE2" Residue "I ASP 116": "OD1" <-> "OD2" Residue "I TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 137": "OD1" <-> "OD2" Residue "I ASP 162": "OD1" <-> "OD2" Residue "I ASP 163": "OD1" <-> "OD2" Residue "I ASP 174": "OD1" <-> "OD2" Residue "I GLU 179": "OE1" <-> "OE2" Residue "I ASP 183": "OD1" <-> "OD2" Residue "I GLU 188": "OE1" <-> "OE2" Residue "I GLU 209": "OE1" <-> "OE2" Residue "I TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 251": "OE1" <-> "OE2" Residue "I ASP 259": "OD1" <-> "OD2" Residue "I ASP 285": "OD1" <-> "OD2" Residue "I GLU 299": "OE1" <-> "OE2" Residue "I GLU 301": "OE1" <-> "OE2" Residue "I ASP 314": "OD1" <-> "OD2" Residue "I ASP 321": "OD1" <-> "OD2" Residue "I ASP 335": "OD1" <-> "OD2" Residue "I GLU 351": "OE1" <-> "OE2" Residue "I ASP 374": "OD1" <-> "OD2" Residue "I GLU 378": "OE1" <-> "OE2" Residue "I ASP 415": "OD1" <-> "OD2" Residue "I PHE 416": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 421": "OE1" <-> "OE2" Residue "I GLU 429": "OE1" <-> "OE2" Residue "I GLU 433": "OE1" <-> "OE2" Residue "K ASP 46": "OD1" <-> "OD2" Residue "K TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 57": "OE1" <-> "OE2" Residue "K GLU 84": "OE1" <-> "OE2" Residue "K GLU 85": "OE1" <-> "OE2" Residue "K ASP 104": "OD1" <-> "OD2" Residue "K TYR 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 127": "OD1" <-> "OD2" Residue "K GLU 165": "OE1" <-> "OE2" Residue "K ASP 173": "OD1" <-> "OD2" Residue "K ASP 178": "OD1" <-> "OD2" Residue "K GLU 183": "OE1" <-> "OE2" Residue "K ASP 196": "OD1" <-> "OD2" Residue "K TYR 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 199": "OE1" <-> "OE2" Residue "K ASP 204": "OD1" <-> "OD2" Residue "K GLU 241": "OE1" <-> "OE2" Residue "K TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 272": "OD1" <-> "OD2" Residue "K ASP 283": "OD1" <-> "OD2" Residue "K ASP 289": "OD1" <-> "OD2" Residue "K PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 339": "OE1" <-> "OE2" Residue "K GLU 348": "OE1" <-> "OE2" Residue "K PHE 353": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 389": "OE1" <-> "OE2" Residue "K ASP 406": "OD1" <-> "OD2" Residue "K GLU 409": "OE1" <-> "OE2" Residue "K ASP 418": "OD1" <-> "OD2" Residue "K ASP 422": "OD1" <-> "OD2" Residue "K PHE 426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 49": "OE1" <-> "OE2" Residue "L GLU 51": "OE1" <-> "OE2" Residue "L ASP 71": "OD1" <-> "OD2" Residue "L ASP 83": "OD1" <-> "OD2" Residue "L GLU 85": "OE1" <-> "OE2" Residue "L ASP 89": "OD1" <-> "OD2" Residue "L GLU 92": "OE1" <-> "OE2" Residue "L ASP 94": "OD1" <-> "OD2" Residue "L GLU 107": "OE1" <-> "OE2" Residue "L GLU 111": "OE1" <-> "OE2" Residue "L GLU 114": "OE1" <-> "OE2" Residue "L TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 174": "OE1" <-> "OE2" Residue "L ASP 181": "OD1" <-> "OD2" Residue "L GLU 188": "OE1" <-> "OE2" Residue "L GLU 198": "OE1" <-> "OE2" Residue "L PHE 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 265": "OE1" <-> "OE2" Residue "L GLU 272": "OE1" <-> "OE2" Residue "L GLU 274": "OE1" <-> "OE2" Residue "L ASP 284": "OD1" <-> "OD2" Residue "L PHE 291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 313": "OD1" <-> "OD2" Residue "L ASP 344": "OD1" <-> "OD2" Residue "L GLU 348": "OE1" <-> "OE2" Residue "L PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 377": "OE1" <-> "OE2" Residue "L ASP 384": "OD1" <-> "OD2" Residue "L ASP 390": "OD1" <-> "OD2" Residue "L ASP 406": "OD1" <-> "OD2" Residue "L ASP 408": "OD1" <-> "OD2" Residue "L GLU 424": "OE1" <-> "OE2" Residue "L GLU 433": "OE1" <-> "OE2" Residue "M ASP 15": "OD1" <-> "OD2" Residue "M ASP 16": "OD1" <-> "OD2" Residue "M GLU 17": "OE1" <-> "OE2" Residue "M GLU 29": "OE1" <-> "OE2" Residue "M ASP 38": "OD1" <-> "OD2" Residue "M GLU 54": "OE1" <-> "OE2" Residue "M ASP 64": "OD1" <-> "OD2" Residue "M TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 92": "OE1" <-> "OE2" Residue "M GLU 95": "OE1" <-> "OE2" Residue "M ASP 109": "OD1" <-> "OD2" Residue "M PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 138": "OD1" <-> "OD2" Residue "M ASP 144": "OD1" <-> "OD2" Residue "M ASP 151": "OD1" <-> "OD2" Residue "M ASP 157": "OD1" <-> "OD2" Residue "M GLU 171": "OE1" <-> "OE2" Residue "M ASP 173": "OD1" <-> "OD2" Residue "M GLU 178": "OE1" <-> "OE2" Residue "M ASP 182": "OD1" <-> "OD2" Residue "M GLU 191": "OE1" <-> "OE2" Residue "M ASP 205": "OD1" <-> "OD2" Residue "M TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 258": "OE1" <-> "OE2" Residue "M ASP 265": "OD1" <-> "OD2" Residue "M GLU 300": "OE1" <-> "OE2" Residue "M GLU 307": "OE1" <-> "OE2" Residue "M ASP 318": "OD1" <-> "OD2" Residue "M ASP 334": "OD1" <-> "OD2" Residue "M ASP 344": "OD1" <-> "OD2" Residue "M GLU 348": "OE1" <-> "OE2" Residue "M ASP 355": "OD1" <-> "OD2" Residue "M ASP 371": "OD1" <-> "OD2" Residue "M ASP 372": "OD1" <-> "OD2" Residue "M GLU 378": "OE1" <-> "OE2" Residue "M GLU 397": "OE1" <-> "OE2" Residue "M GLU 417": "OE1" <-> "OE2" Residue "M PHE 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 433": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 13": "OE1" <-> "OE2" Residue "J TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 29": "OE1" <-> "OE2" Residue "J GLU 31": "OE1" <-> "OE2" Residue "J GLU 39": "OE1" <-> "OE2" Residue "J GLU 45": "OE1" <-> "OE2" Residue "J ASP 53": "OD1" <-> "OD2" Residue "J GLU 67": "OE1" <-> "OE2" Residue "J ASP 81": "OD1" <-> "OD2" Residue "J TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 140": "OE1" <-> "OE2" Residue "J ASP 144": "OD1" <-> "OD2" Residue "J TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 148": "OD1" <-> "OD2" Residue "J GLU 159": "OE1" <-> "OE2" Residue "J GLU 162": "OE1" <-> "OE2" Residue "J GLU 165": "OE1" <-> "OE2" Residue "J GLU 172": "OE1" <-> "OE2" Residue "J PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 217": "OE1" <-> "OE2" Residue "J GLU 225": "OE1" <-> "OE2" Residue "J GLU 232": "OE1" <-> "OE2" Residue "J PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 239": "OE1" <-> "OE2" Residue "J ASP 248": "OD1" <-> "OD2" Residue "J ASP 251": "OD1" <-> "OD2" Residue "J ASP 280": "OD1" <-> "OD2" Residue "J ASP 298": "OD1" <-> "OD2" Residue "J ASP 311": "OD1" <-> "OD2" Residue "J GLU 315": "OE1" <-> "OE2" Residue "J PHE 316": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 357": "OD1" <-> "OD2" Residue "J GLU 372": "OE1" <-> "OE2" Residue "J ASP 381": "OD1" <-> "OD2" Residue "J PHE 382": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 383": "OE1" <-> "OE2" Residue "J GLU 395": "OE1" <-> "OE2" Time to flip residues: 0.29s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 110594 Number of models: 1 Model: "" Number of chains: 59 Chain: "a" Number of atoms: 1924 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1924 Classifications: {'peptide': 244} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 233} Chain: "b" Number of atoms: 1892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1892 Classifications: {'peptide': 247} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 234} Chain: "c" Number of atoms: 1884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1884 Classifications: {'peptide': 241} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 235} Chain: "d" Number of atoms: 1986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 1986 Classifications: {'peptide': 252} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 241} Chain: "e" Number of atoms: 1889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 245, 1889 Classifications: {'peptide': 245} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 239} Chain: "f" Number of atoms: 1784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1784 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 224} Chain: "g" Number of atoms: 1905 Number of conformers: 1 Conformer: "" Number of residues, atoms: 245, 1905 Classifications: {'peptide': 245} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 235} 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: 1720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1720 Classifications: {'peptide': 226} Modifications used: {'COO': 1} 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: 1562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1562 Classifications: {'peptide': 195} Modifications used: {'COO': 1} 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: 1816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1816 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 223} Chain: "A" Number of atoms: 1924 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1924 Classifications: {'peptide': 244} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 233} Chain: "B" Number of atoms: 1892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1892 Classifications: {'peptide': 247} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 234} Chain: "C" Number of atoms: 1884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1884 Classifications: {'peptide': 241} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 235} Chain: "D" Number of atoms: 1986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 1986 Classifications: {'peptide': 252} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 241} Chain: "E" Number of atoms: 1889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 245, 1889 Classifications: {'peptide': 245} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 239} Chain: "F" Number of atoms: 1784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1784 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 224} Chain: "G" Number of atoms: 1905 Number of conformers: 1 Conformer: "" Number of residues, atoms: 245, 1905 Classifications: {'peptide': 245} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 235} 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: 1720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1720 Classifications: {'peptide': 226} Modifications used: {'COO': 1} 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: 1562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1562 Classifications: {'peptide': 195} Modifications used: {'COO': 1} 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: "W" Number of atoms: 1535 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1535 Classifications: {'peptide': 197} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 187} Chain: "V" Number of atoms: 2274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 289, 2274 Classifications: {'peptide': 289} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 282} Chain: "T" Number of atoms: 2193 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2193 Classifications: {'peptide': 266} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 7, 'TRANS': 257} Chain: "X" Number of atoms: 1033 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1033 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 117} Chain: "Y" Number of atoms: 731 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 731 Classifications: {'peptide': 89} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 87} Chain: "Z" Number of atoms: 7005 Number of conformers: 1 Conformer: "" Number of residues, atoms: 906, 7005 Classifications: {'peptide': 906} Link IDs: {'PTRANS': 30, 'TRANS': 875} Chain breaks: 1 Chain: "N" Number of atoms: 7158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 922, 7158 Classifications: {'peptide': 922} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 24, 'TRANS': 896} Chain: "S" Number of atoms: 3895 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3895 Classifications: {'peptide': 475} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 463} Chain: "P" Number of atoms: 3609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 440, 3609 Classifications: {'peptide': 440} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 430} Chain: "Q" Number of atoms: 3499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 434, 3499 Classifications: {'peptide': 434} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 7, 'TRANS': 425} Chain: "R" Number of atoms: 3259 Number of conformers: 1 Conformer: "" Number of residues, atoms: 405, 3259 Classifications: {'peptide': 405} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 397} Chain: "U" Number of atoms: 2427 Number of conformers: 1 Conformer: "" Number of residues, atoms: 304, 2427 Classifications: {'peptide': 304} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 294} Chain: "O" Number of atoms: 3186 Number of conformers: 1 Conformer: "" Number of residues, atoms: 388, 3186 Classifications: {'peptide': 388} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 378} Chain: "H" Number of atoms: 3313 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3313 Classifications: {'peptide': 426} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PCIS': 2, 'PTRANS': 19, 'TRANS': 403} 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': 1, 'PTRANS': 16, 'TRANS': 367} Chain: "K" Number of atoms: 3041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 3041 Classifications: {'peptide': 384} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 14, 'TRANS': 365} Chain: "L" Number of atoms: 3083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 388, 3083 Classifications: {'peptide': 388} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PCIS': 1, 'PTRANS': 16, 'TRANS': 368} Chain: "M" Number of atoms: 3285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 421, 3285 Classifications: {'peptide': 421} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 12, 'TRANS': 404} Chain: "J" Number of atoms: 3156 Number of conformers: 1 Conformer: "" Number of residues, atoms: 403, 3156 Classifications: {'peptide': 403} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 385} 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: 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} Chain: "L" 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} 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: 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: "H" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "I" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "K" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "L" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "M" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "J" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Time building chain proxies: 40.13, per 1000 atoms: 0.36 Number of scatterers: 110594 At special positions: 0 Unit cell: (340.86, 219.42, 204.24, 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 396 16.00 P 16 15.00 Mg 6 11.99 O 21604 8.00 N 18742 7.00 C 69830 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 29.17 Conformation dependent library (CDL) restraints added in 14.8 seconds 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26242 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 538 helices and 92 sheets defined 57.4% alpha, 13.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 47.06 Creating SS restraints... Processing helix chain 'a' and resid 10 through 15 removed outlier: 5.530A pdb=" N ARG a 14 " --> pdb=" O ALA a 10 " (cutoff:3.500A) Processing helix chain 'a' and resid 25 through 37 removed outlier: 3.645A pdb=" N GLU a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA a 31 " --> pdb=" O GLN a 27 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N PHE a 32 " --> pdb=" O VAL a 28 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LYS a 33 " --> pdb=" O GLU a 29 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N ASN a 36 " --> pdb=" O PHE a 32 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N GLN a 37 " --> pdb=" O LYS a 33 " (cutoff:3.500A) Processing helix chain 'a' and resid 65 through 70 removed outlier: 4.138A pdb=" N VAL a 69 " --> pdb=" O ASP a 65 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N SER a 70 " --> pdb=" O PRO a 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 65 through 70' Processing helix chain 'a' and resid 86 through 108 removed outlier: 3.915A pdb=" N ARG a 105 " --> pdb=" O ALA a 101 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N TYR a 106 " --> pdb=" O ALA a 102 " (cutoff:3.500A) Processing helix chain 'a' and resid 113 through 132 removed outlier: 3.522A pdb=" N LEU a 117 " --> pdb=" O PRO a 113 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N ALA a 132 " --> pdb=" O TYR a 128 " (cutoff:3.500A) Processing helix chain 'a' and resid 174 through 190 removed outlier: 3.665A pdb=" N ILE a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN a 181 " --> pdb=" O GLU a 177 " (cutoff:3.500A) Processing helix chain 'a' and resid 198 through 215 removed outlier: 3.998A pdb=" N VAL a 202 " --> pdb=" O SER a 198 " (cutoff:3.500A) Processing helix chain 'a' and resid 219 through 224 removed outlier: 4.523A pdb=" N LEU a 223 " --> pdb=" O SER a 219 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU a 224 " --> pdb=" O LYS a 220 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 219 through 224' Processing helix chain 'a' and resid 237 through 251 removed outlier: 3.741A pdb=" N GLU a 243 " --> pdb=" O GLU a 239 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ARG a 244 " --> pdb=" O ASN a 240 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLN a 251 " --> pdb=" O ALA a 247 " (cutoff:3.500A) Processing helix chain 'A' and resid 10 through 15 removed outlier: 6.336A pdb=" N ARG A 14 " --> pdb=" O ALA A 10 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS A 15 " --> pdb=" O GLY A 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 10 through 15' Processing helix chain 'A' and resid 25 through 37 removed outlier: 3.907A pdb=" N PHE A 32 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LYS A 33 " --> pdb=" O GLU A 29 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N THR A 35 " --> pdb=" O ALA A 31 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N ASN A 36 " --> pdb=" O PHE A 32 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N GLN A 37 " --> pdb=" O LYS A 33 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 70 removed outlier: 3.652A pdb=" N VAL A 69 " --> pdb=" O ASP A 65 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N SER A 70 " --> pdb=" O PRO A 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 65 through 70' Processing helix chain 'A' and resid 86 through 108 removed outlier: 3.590A pdb=" N ARG A 105 " --> pdb=" O ALA A 101 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N TYR A 106 " --> pdb=" O ALA A 102 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 132 removed outlier: 3.531A pdb=" N THR A 129 " --> pdb=" O SER A 125 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N ALA A 132 " --> pdb=" O TYR A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 190 removed outlier: 3.680A pdb=" N ILE A 178 " --> pdb=" O LYS A 174 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 215 removed outlier: 3.652A pdb=" N VAL A 202 " --> pdb=" O SER A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 219 through 224 removed outlier: 3.525A pdb=" N LEU A 223 " --> pdb=" O SER A 219 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N GLU A 224 " --> pdb=" O LYS A 220 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 219 through 224' Processing helix chain 'A' and resid 237 through 251 removed outlier: 3.847A pdb=" N GLU A 243 " --> pdb=" O GLU A 239 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ARG A 244 " --> pdb=" O ASN A 240 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLN A 251 " --> pdb=" O ALA A 247 " (cutoff:3.500A) Processing helix chain 'b' and resid 18 through 32 removed outlier: 3.763A pdb=" N ASP b 22 " --> pdb=" O LEU b 18 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LYS b 29 " --> pdb=" O LEU b 25 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLY b 31 " --> pdb=" O ALA b 27 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N VAL b 32 " --> pdb=" O VAL b 28 " (cutoff:3.500A) Processing helix chain 'b' and resid 57 through 62 removed outlier: 4.387A pdb=" N LEU b 61 " --> pdb=" O MET b 57 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N SER b 62 " --> pdb=" O SER b 58 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 57 through 62' Processing helix chain 'b' and resid 78 through 101 removed outlier: 3.880A pdb=" N TYR b 82 " --> pdb=" O MET b 78 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ARG b 83 " --> pdb=" O GLY b 79 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N VAL b 84 " --> pdb=" O PRO b 80 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TYR b 97 " --> pdb=" O ALA b 93 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ARG b 99 " --> pdb=" O THR b 95 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N ILE b 100 " --> pdb=" O SER b 96 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N TYR b 101 " --> pdb=" O TYR b 97 " (cutoff:3.500A) Processing helix chain 'b' and resid 106 through 124 removed outlier: 3.571A pdb=" N LEU b 110 " --> pdb=" O PRO b 106 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER b 124 " --> pdb=" O GLU b 120 " (cutoff:3.500A) Processing helix chain 'b' and resid 167 through 179 removed outlier: 3.707A pdb=" N THR b 173 " --> pdb=" O VAL b 169 " (cutoff:3.500A) Processing helix chain 'b' and resid 184 through 201 removed outlier: 3.725A pdb=" N HIS b 190 " --> pdb=" O GLU b 186 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLU b 198 " --> pdb=" O LEU b 194 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N SER b 199 " --> pdb=" O THR b 195 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N VAL b 200 " --> pdb=" O LEU b 196 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N GLU b 201 " --> pdb=" O LYS b 197 " (cutoff:3.500A) Processing helix chain 'b' and resid 205 through 210 removed outlier: 5.518A pdb=" N GLU b 210 " --> pdb=" O GLY b 206 " (cutoff:3.500A) Processing helix chain 'b' and resid 218 through 223 removed outlier: 3.606A pdb=" N LEU b 222 " --> pdb=" O ASN b 218 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N GLY b 223 " --> pdb=" O PRO b 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 218 through 223' Processing helix chain 'b' and resid 239 through 250 removed outlier: 3.537A pdb=" N ARG b 246 " --> pdb=" O GLU b 242 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU b 250 " --> pdb=" O ARG b 246 " (cutoff:3.500A) Processing helix chain 'B' and resid 18 through 32 removed outlier: 3.501A pdb=" N LYS B 29 " --> pdb=" O LEU B 25 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLN B 30 " --> pdb=" O THR B 26 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLY B 31 " --> pdb=" O ALA B 27 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N VAL B 32 " --> pdb=" O VAL B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 57 through 62 removed outlier: 4.841A pdb=" N LEU B 61 " --> pdb=" O MET B 57 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N SER B 62 " --> pdb=" O SER B 58 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 57 through 62' Processing helix chain 'B' and resid 78 through 101 removed outlier: 3.798A pdb=" N TYR B 82 " --> pdb=" O MET B 78 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ARG B 83 " --> pdb=" O GLY B 79 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N VAL B 84 " --> pdb=" O PRO B 80 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N ARG B 99 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N ILE B 100 " --> pdb=" O SER B 96 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 124 removed outlier: 3.742A pdb=" N SER B 112 " --> pdb=" O LYS B 108 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU B 113 " --> pdb=" O LEU B 109 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE B 117 " --> pdb=" O GLU B 113 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N SER B 124 " --> pdb=" O GLU B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 167 through 179 removed outlier: 3.595A pdb=" N THR B 173 " --> pdb=" O VAL B 169 " (cutoff:3.500A) Processing helix chain 'B' and resid 184 through 201 removed outlier: 3.574A pdb=" N HIS B 190 " --> pdb=" O GLU B 186 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLU B 198 " --> pdb=" O LEU B 194 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N SER B 199 " --> pdb=" O THR B 195 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL B 200 " --> pdb=" O LEU B 196 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLU B 201 " --> pdb=" O LYS B 197 " (cutoff:3.500A) Processing helix chain 'B' and resid 205 through 210 removed outlier: 3.562A pdb=" N ILE B 209 " --> pdb=" O ASN B 205 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N GLU B 210 " --> pdb=" O GLY B 206 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 205 through 210' Processing helix chain 'B' and resid 218 through 223 removed outlier: 3.930A pdb=" N LEU B 222 " --> pdb=" O ASN B 218 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N GLY B 223 " --> pdb=" O PRO B 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 218 through 223' Processing helix chain 'B' and resid 239 through 250 removed outlier: 3.556A pdb=" N ARG B 246 " --> pdb=" O GLU B 242 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU B 250 " --> pdb=" O ARG B 246 " (cutoff:3.500A) Processing helix chain 'c' and resid 5 through 10 removed outlier: 6.148A pdb=" N ARG c 9 " --> pdb=" O ARG c 5 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N THR c 10 " --> pdb=" O TYR c 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 5 through 10' Processing helix chain 'c' and resid 19 through 33 removed outlier: 3.793A pdb=" N ILE c 29 " --> pdb=" O ALA c 25 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N SER c 30 " --> pdb=" O LEU c 26 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N HIS c 31 " --> pdb=" O GLU c 27 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ALA c 32 " --> pdb=" O SER c 28 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N GLY c 33 " --> pdb=" O ILE c 29 " (cutoff:3.500A) Processing helix chain 'c' and resid 58 through 63 removed outlier: 6.225A pdb=" N SER c 62 " --> pdb=" O GLU c 58 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N THR c 63 " --> pdb=" O GLN c 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 58 through 63' Processing helix chain 'c' and resid 80 through 102 removed outlier: 3.871A pdb=" N ILE c 86 " --> pdb=" O ALA c 82 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU c 87 " --> pdb=" O ASP c 83 " (cutoff:3.500A) Processing helix chain 'c' and resid 107 through 125 removed outlier: 3.504A pdb=" N ILE c 118 " --> pdb=" O ARG c 114 " (cutoff:3.500A) Processing helix chain 'c' and resid 168 through 180 removed outlier: 3.520A pdb=" N ASP c 179 " --> pdb=" O LEU c 175 " (cutoff:3.500A) Processing helix chain 'c' and resid 185 through 201 removed outlier: 3.638A pdb=" N LYS c 199 " --> pdb=" O LYS c 195 " (cutoff:3.500A) Processing helix chain 'c' and resid 207 through 212 removed outlier: 3.680A pdb=" N LEU c 211 " --> pdb=" O THR c 207 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU c 212 " --> pdb=" O TYR c 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 207 through 212' Processing helix chain 'c' and resid 231 through 243 removed outlier: 3.591A pdb=" N LEU c 239 " --> pdb=" O ILE c 235 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL c 240 " --> pdb=" O LYS c 236 " (cutoff:3.500A) Processing helix chain 'C' and resid 5 through 10 removed outlier: 6.088A pdb=" N ARG C 9 " --> pdb=" O ARG C 5 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N THR C 10 " --> pdb=" O TYR C 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 5 through 10' Processing helix chain 'C' and resid 19 through 33 removed outlier: 4.113A pdb=" N ILE C 29 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N SER C 30 " --> pdb=" O LEU C 26 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N HIS C 31 " --> pdb=" O GLU C 27 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ALA C 32 " --> pdb=" O SER C 28 " (cutoff:3.500A) removed outlier: 5.386A pdb=" N GLY C 33 " --> pdb=" O ILE C 29 " (cutoff:3.500A) Processing helix chain 'C' and resid 58 through 63 removed outlier: 6.084A pdb=" N SER C 62 " --> pdb=" O GLU C 58 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N THR C 63 " --> pdb=" O GLN C 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 58 through 63' Processing helix chain 'C' and resid 80 through 102 removed outlier: 3.927A pdb=" N ILE C 86 " --> pdb=" O ALA C 82 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU C 87 " --> pdb=" O ASP C 83 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LEU C 99 " --> pdb=" O ALA C 95 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 125 removed outlier: 3.531A pdb=" N LEU C 111 " --> pdb=" O PRO C 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N TYR C 122 " --> pdb=" O ILE C 118 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N THR C 123 " --> pdb=" O LYS C 119 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 180 removed outlier: 4.074A pdb=" N ASP C 179 " --> pdb=" O LEU C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 185 through 201 removed outlier: 3.603A pdb=" N GLU C 191 " --> pdb=" O ASP C 187 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LYS C 199 " --> pdb=" O LYS C 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 207 through 212 removed outlier: 4.235A pdb=" N LEU C 211 " --> pdb=" O THR C 207 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N GLU C 212 " --> pdb=" O TYR C 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 207 through 212' Processing helix chain 'C' and resid 231 through 243 removed outlier: 3.629A pdb=" N LEU C 239 " --> pdb=" O ILE C 235 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N VAL C 240 " --> pdb=" O LYS C 236 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS C 241 " --> pdb=" O ASP C 237 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 31 removed outlier: 3.512A pdb=" N VAL d 27 " --> pdb=" O ALA d 23 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LYS d 28 " --> pdb=" O LEU d 24 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ARG d 29 " --> pdb=" O GLU d 25 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N GLY d 30 " --> pdb=" O ALA d 26 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N THR d 31 " --> pdb=" O VAL d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 79 through 100 removed outlier: 4.404A pdb=" N ILE d 84 " --> pdb=" O ALA d 80 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU d 85 " --> pdb=" O ASP d 81 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ARG d 97 " --> pdb=" O ALA d 93 " (cutoff:3.500A) Processing helix chain 'd' and resid 105 through 124 removed outlier: 4.881A pdb=" N GLY d 124 " --> pdb=" O TYR d 120 " (cutoff:3.500A) Processing helix chain 'd' and resid 167 through 179 removed outlier: 3.745A pdb=" N VAL d 171 " --> pdb=" O ASN d 167 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N PHE d 174 " --> pdb=" O THR d 170 " (cutoff:3.500A) Processing helix chain 'd' and resid 187 through 204 removed outlier: 3.923A pdb=" N GLU d 201 " --> pdb=" O ARG d 197 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N VAL d 202 " --> pdb=" O SER d 198 " (cutoff:3.500A) Processing helix chain 'd' and resid 206 through 211 removed outlier: 5.736A pdb=" N ILE d 210 " --> pdb=" O GLY d 206 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N GLU d 211 " --> pdb=" O ALA d 207 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 206 through 211' Processing helix chain 'd' and resid 225 through 254 removed outlier: 3.599A pdb=" N ILE d 229 " --> pdb=" O SER d 225 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 31 removed outlier: 3.709A pdb=" N GLU D 25 " --> pdb=" O GLU D 21 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LYS D 28 " --> pdb=" O LEU D 24 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ARG D 29 " --> pdb=" O GLU D 25 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLY D 30 " --> pdb=" O ALA D 26 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N THR D 31 " --> pdb=" O VAL D 27 " (cutoff:3.500A) Processing helix chain 'D' and resid 79 through 100 removed outlier: 3.888A pdb=" N ARG D 83 " --> pdb=" O ASN D 79 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ILE D 84 " --> pdb=" O ALA D 80 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU D 85 " --> pdb=" O ASP D 81 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N ARG D 97 " --> pdb=" O ALA D 93 " (cutoff:3.500A) Processing helix chain 'D' and resid 105 through 124 removed outlier: 4.933A pdb=" N GLY D 124 " --> pdb=" O TYR D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 167 through 179 removed outlier: 3.901A pdb=" N VAL D 171 " --> pdb=" O ASN D 167 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N PHE D 174 " --> pdb=" O THR D 170 " (cutoff:3.500A) Processing helix chain 'D' and resid 187 through 204 removed outlier: 3.921A pdb=" N GLU D 201 " --> pdb=" O ARG D 197 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N VAL D 202 " --> pdb=" O SER D 198 " (cutoff:3.500A) Processing helix chain 'D' and resid 206 through 211 removed outlier: 5.365A pdb=" N ILE D 210 " --> pdb=" O GLY D 206 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N GLU D 211 " --> pdb=" O ALA D 207 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 206 through 211' Processing helix chain 'D' and resid 225 through 254 removed outlier: 3.602A pdb=" N GLN D 235 " --> pdb=" O GLN D 231 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE D 236 " --> pdb=" O TYR D 232 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N SER D 252 " --> pdb=" O LYS D 248 " (cutoff:3.500A) Processing helix chain 'e' and resid 21 through 35 removed outlier: 3.599A pdb=" N SER e 27 " --> pdb=" O GLN e 23 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N LEU e 28 " --> pdb=" O VAL e 24 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLU e 29 " --> pdb=" O GLU e 25 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ALA e 30 " --> pdb=" O TYR e 26 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ILE e 31 " --> pdb=" O SER e 27 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS e 32 " --> pdb=" O LEU e 28 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU e 33 " --> pdb=" O GLU e 29 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY e 34 " --> pdb=" O ALA e 30 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N SER e 35 " --> pdb=" O ILE e 31 " (cutoff:3.500A) Processing helix chain 'e' and resid 83 through 103 removed outlier: 4.118A pdb=" N SER e 87 " --> pdb=" O ALA e 83 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA e 92 " --> pdb=" O MET e 88 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 122 removed outlier: 3.858A pdb=" N LEU e 119 " --> pdb=" O SER e 115 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ARG e 122 " --> pdb=" O ASP e 118 " (cutoff:3.500A) Processing helix chain 'e' and resid 175 through 187 removed outlier: 3.506A pdb=" N GLU e 182 " --> pdb=" O GLY e 178 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASN e 185 " --> pdb=" O ALA e 181 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU e 186 " --> pdb=" O GLU e 182 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 208 removed outlier: 3.883A pdb=" N GLN e 206 " --> pdb=" O LYS e 202 " (cutoff:3.500A) Processing helix chain 'e' and resid 213 through 218 removed outlier: 3.627A pdb=" N ALA e 217 " --> pdb=" O ASP e 213 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N GLN e 218 " --> pdb=" O GLU e 214 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 213 through 218' Processing helix chain 'e' and resid 232 through 250 removed outlier: 3.507A pdb=" N LEU e 239 " --> pdb=" O LYS e 235 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ALA e 248 " --> pdb=" O LYS e 244 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ALA e 249 " --> pdb=" O GLU e 245 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU e 250 " --> pdb=" O LYS e 246 " (cutoff:3.500A) Processing helix chain 'e' and resid 6 through 11 removed outlier: 5.755A pdb=" N ASP e 9 " --> pdb=" O SER e 6 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N ARG e 10 " --> pdb=" O GLU e 7 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N GLY e 11 " --> pdb=" O TYR e 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 6 through 11' Processing helix chain 'E' and resid 21 through 35 removed outlier: 3.931A pdb=" N LEU E 28 " --> pdb=" O VAL E 24 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLU E 29 " --> pdb=" O GLU E 25 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA E 30 " --> pdb=" O TYR E 26 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE E 31 " --> pdb=" O SER E 27 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LYS E 32 " --> pdb=" O LEU E 28 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU E 33 " --> pdb=" O GLU E 29 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLY E 34 " --> pdb=" O ALA E 30 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N SER E 35 " --> pdb=" O ILE E 31 " (cutoff:3.500A) Processing helix chain 'E' and resid 83 through 103 removed outlier: 4.377A pdb=" N SER E 87 " --> pdb=" O ALA E 83 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ALA E 92 " --> pdb=" O MET E 88 " (cutoff:3.500A) Processing helix chain 'E' and resid 108 through 122 removed outlier: 3.518A pdb=" N LEU E 119 " --> pdb=" O SER E 115 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ARG E 122 " --> pdb=" O ASP E 118 " (cutoff:3.500A) Processing helix chain 'E' and resid 175 through 187 removed outlier: 3.954A pdb=" N ASN E 185 " --> pdb=" O ALA E 181 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N TRP E 187 " --> pdb=" O LEU E 183 " (cutoff:3.500A) Processing helix chain 'E' and resid 192 through 208 removed outlier: 3.507A pdb=" N LEU E 201 " --> pdb=" O GLU E 197 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLN E 206 " --> pdb=" O LYS E 202 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL E 207 " --> pdb=" O ILE E 203 " (cutoff:3.500A) Processing helix chain 'E' and resid 213 through 218 removed outlier: 4.871A pdb=" N GLN E 218 " --> pdb=" O GLU E 214 " (cutoff:3.500A) Processing helix chain 'E' and resid 232 through 250 removed outlier: 3.529A pdb=" N ALA E 249 " --> pdb=" O GLU E 245 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLU E 250 " --> pdb=" O LYS E 246 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 11 removed outlier: 5.917A pdb=" N ASP E 9 " --> pdb=" O SER E 6 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N ARG E 10 " --> pdb=" O GLU E 7 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N GLY E 11 " --> pdb=" O TYR E 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 6 through 11' Processing helix chain 'f' and resid 19 through 33 removed outlier: 3.844A pdb=" N GLU f 23 " --> pdb=" O LEU f 19 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ILE f 29 " --> pdb=" O ALA f 25 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N LYS f 30 " --> pdb=" O LEU f 26 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLY f 32 " --> pdb=" O ALA f 28 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N SER f 33 " --> pdb=" O ILE f 29 " (cutoff:3.500A) Processing helix chain 'f' and resid 77 through 98 removed outlier: 3.567A pdb=" N ALA f 81 " --> pdb=" O LEU f 77 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N VAL f 83 " --> pdb=" O PRO f 79 " (cutoff:3.500A) Processing helix chain 'f' and resid 104 through 123 removed outlier: 3.514A pdb=" N LEU f 112 " --> pdb=" O ALA f 108 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LYS f 118 " --> pdb=" O ASP f 114 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ASN f 119 " --> pdb=" O LYS f 115 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N THR f 120 " --> pdb=" O ALA f 116 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N SER f 122 " --> pdb=" O LYS f 118 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N TYR f 123 " --> pdb=" O ASN f 119 " (cutoff:3.500A) Processing helix chain 'f' and resid 165 through 176 removed outlier: 3.542A pdb=" N THR f 175 " --> pdb=" O TYR f 171 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 183 removed outlier: 5.573A pdb=" N ASP f 183 " --> pdb=" O PHE f 179 " (cutoff:3.500A) Processing helix chain 'f' and resid 185 through 202 removed outlier: 3.773A pdb=" N LEU f 189 " --> pdb=" O ASN f 185 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLN f 199 " --> pdb=" O GLU f 195 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N SER f 200 " --> pdb=" O ALA f 196 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU f 201 " --> pdb=" O ILE f 197 " (cutoff:3.500A) removed outlier: 5.489A pdb=" N ARG f 202 " --> pdb=" O SER f 198 " (cutoff:3.500A) Processing helix chain 'f' and resid 207 through 212 removed outlier: 6.518A pdb=" N SER f 212 " --> pdb=" O VAL f 208 " (cutoff:3.500A) Processing helix chain 'f' and resid 227 through 232 removed outlier: 3.993A pdb=" N ALA f 231 " --> pdb=" O GLY f 227 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N LYS f 232 " --> pdb=" O GLU f 228 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 227 through 232' Processing helix chain 'f' and resid 3 through 9 removed outlier: 4.885A pdb=" N TYR f 6 " --> pdb=" O ARG f 3 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ASP f 7 " --> pdb=" O ASN f 4 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N GLY f 8 " --> pdb=" O ASN f 5 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASP f 9 " --> pdb=" O TYR f 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 3 through 9' Processing helix chain 'F' and resid 19 through 33 removed outlier: 3.505A pdb=" N GLU F 23 " --> pdb=" O LEU F 19 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LYS F 30 " --> pdb=" O LEU F 26 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N SER F 33 " --> pdb=" O ILE F 29 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 98 removed outlier: 3.522A pdb=" N ALA F 81 " --> pdb=" O LEU F 77 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL F 83 " --> pdb=" O PRO F 79 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 123 removed outlier: 3.912A pdb=" N HIS F 110 " --> pdb=" O GLU F 106 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS F 118 " --> pdb=" O ASP F 114 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ASN F 119 " --> pdb=" O LYS F 115 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR F 120 " --> pdb=" O ALA F 116 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N TYR F 123 " --> pdb=" O ASN F 119 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 176 Processing helix chain 'F' and resid 177 through 183 removed outlier: 5.311A pdb=" N ASP F 183 " --> pdb=" O PHE F 179 " (cutoff:3.500A) Processing helix chain 'F' and resid 185 through 202 removed outlier: 3.951A pdb=" N LEU F 189 " --> pdb=" O ASN F 185 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLN F 199 " --> pdb=" O GLU F 195 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N SER F 200 " --> pdb=" O ALA F 196 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU F 201 " --> pdb=" O ILE F 197 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N ARG F 202 " --> pdb=" O SER F 198 " (cutoff:3.500A) Processing helix chain 'F' and resid 207 through 212 removed outlier: 3.710A pdb=" N LEU F 211 " --> pdb=" O THR F 207 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N SER F 212 " --> pdb=" O VAL F 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 207 through 212' Processing helix chain 'F' and resid 227 through 232 removed outlier: 5.238A pdb=" N LYS F 232 " --> pdb=" O GLU F 228 " (cutoff:3.500A) Processing helix chain 'F' and resid 3 through 9 removed outlier: 5.152A pdb=" N TYR F 6 " --> pdb=" O ARG F 3 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ASP F 7 " --> pdb=" O ASN F 4 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N GLY F 8 " --> pdb=" O ASN F 5 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ASP F 9 " --> pdb=" O TYR F 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 3 through 9' Processing helix chain 'g' and resid 21 through 35 removed outlier: 3.782A pdb=" N VAL g 28 " --> pdb=" O VAL g 24 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VAL g 31 " --> pdb=" O ALA g 27 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ASN g 33 " --> pdb=" O LYS g 29 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLY g 34 " --> pdb=" O ALA g 30 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N THR g 35 " --> pdb=" O VAL g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 81 through 103 removed outlier: 3.504A pdb=" N GLY g 85 " --> pdb=" O LEU g 81 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE g 99 " --> pdb=" O GLU g 95 " (cutoff:3.500A) Processing helix chain 'g' and resid 108 through 126 removed outlier: 3.515A pdb=" N ARG g 115 " --> pdb=" O ALA g 111 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLN g 121 " --> pdb=" O GLY g 117 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N THR g 124 " --> pdb=" O VAL g 120 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N TYR g 126 " --> pdb=" O ALA g 122 " (cutoff:3.500A) Processing helix chain 'g' and resid 168 through 183 Processing helix chain 'g' and resid 190 through 208 removed outlier: 3.898A pdb=" N LYS g 194 " --> pdb=" O ARG g 190 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU g 205 " --> pdb=" O TYR g 201 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N ASP g 206 " --> pdb=" O LEU g 202 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASN g 207 " --> pdb=" O ALA g 203 " (cutoff:3.500A) Processing helix chain 'g' and resid 233 through 248 removed outlier: 3.595A pdb=" N ASN g 248 " --> pdb=" O GLN g 244 " (cutoff:3.500A) Processing helix chain 'g' and resid 220 through 225 Processing helix chain 'G' and resid 21 through 35 removed outlier: 3.702A pdb=" N VAL G 28 " --> pdb=" O VAL G 24 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ASN G 33 " --> pdb=" O LYS G 29 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLY G 34 " --> pdb=" O ALA G 30 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N THR G 35 " --> pdb=" O VAL G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 81 through 103 removed outlier: 3.548A pdb=" N LEU G 88 " --> pdb=" O ASP G 84 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS G 101 " --> pdb=" O ALA G 97 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 126 removed outlier: 4.142A pdb=" N TYR G 126 " --> pdb=" O ALA G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 183 Processing helix chain 'G' and resid 190 through 208 removed outlier: 3.863A pdb=" N LYS G 194 " --> pdb=" O ARG G 190 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE G 200 " --> pdb=" O ALA G 196 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLU G 205 " --> pdb=" O TYR G 201 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N ASP G 206 " --> pdb=" O LEU G 202 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ASN G 207 " --> pdb=" O ALA G 203 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS G 208 " --> pdb=" O HIS G 204 " (cutoff:3.500A) Processing helix chain 'G' and resid 233 through 248 removed outlier: 3.711A pdb=" N ASN G 248 " --> pdb=" O GLN G 244 " (cutoff:3.500A) Processing helix chain 'G' and resid 220 through 225 Processing helix chain 'h' and resid 57 through 79 removed outlier: 3.608A pdb=" N THR h 61 " --> pdb=" O SER h 57 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASP h 66 " --> pdb=" O GLN h 62 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ILE h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLN h 78 " --> pdb=" O LEU h 74 " (cutoff:3.500A) Processing helix chain 'h' and resid 83 through 99 Processing helix chain 'h' and resid 143 through 151 removed outlier: 3.958A pdb=" N LYS h 149 " --> pdb=" O GLY h 145 " (cutoff:3.500A) Processing helix chain 'h' and resid 156 through 175 Processing helix chain 'h' and resid 198 through 205 removed outlier: 4.361A pdb=" N GLN h 204 " --> pdb=" O ASP h 200 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU h 205 " --> pdb=" O GLU h 201 " (cutoff:3.500A) Processing helix chain '1' and resid 57 through 79 removed outlier: 3.561A pdb=" N ASP 1 66 " --> pdb=" O GLN 1 62 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ILE 1 67 " --> pdb=" O ALA 1 63 " (cutoff:3.500A) Processing helix chain '1' and resid 83 through 99 removed outlier: 3.558A pdb=" N VAL 1 90 " --> pdb=" O THR 1 86 " (cutoff:3.500A) Processing helix chain '1' and resid 143 through 151 removed outlier: 3.536A pdb=" N ASP 1 148 " --> pdb=" O TYR 1 144 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LYS 1 149 " --> pdb=" O GLY 1 145 " (cutoff:3.500A) Processing helix chain '1' and resid 156 through 175 Processing helix chain '1' and resid 198 through 205 removed outlier: 3.590A pdb=" N TYR 1 202 " --> pdb=" O TYR 1 198 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N GLN 1 204 " --> pdb=" O ASP 1 200 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEU 1 205 " --> pdb=" O GLU 1 201 " (cutoff:3.500A) Processing helix chain 'i' and resid 77 through 100 removed outlier: 3.618A pdb=" N THR i 81 " --> pdb=" O THR i 77 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLN i 86 " --> pdb=" O GLU i 82 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASN i 91 " --> pdb=" O LEU i 87 " (cutoff:3.500A) Processing helix chain 'i' and resid 104 through 120 removed outlier: 3.656A pdb=" N ALA i 108 " --> pdb=" O ARG i 104 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS i 118 " --> pdb=" O GLN i 114 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N TYR i 119 " --> pdb=" O HIS i 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 159 through 171 removed outlier: 4.189A pdb=" N ALA i 165 " --> pdb=" O LEU i 161 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N VAL i 166 " --> pdb=" O ALA i 162 " (cutoff:3.500A) Processing helix chain 'i' and resid 176 through 195 removed outlier: 3.513A pdb=" N LYS i 182 " --> pdb=" O GLU i 178 " (cutoff:3.500A) Processing helix chain '2' and resid 77 through 100 removed outlier: 3.570A pdb=" N ASN 2 91 " --> pdb=" O LEU 2 87 " (cutoff:3.500A) Processing helix chain '2' and resid 104 through 120 removed outlier: 3.796A pdb=" N ALA 2 108 " --> pdb=" O ARG 2 104 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N TYR 2 119 " --> pdb=" O HIS 2 115 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLN 2 120 " --> pdb=" O LEU 2 116 " (cutoff:3.500A) Processing helix chain '2' and resid 159 through 171 removed outlier: 3.680A pdb=" N ALA 2 165 " --> pdb=" O LEU 2 161 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N VAL 2 166 " --> pdb=" O ALA 2 162 " (cutoff:3.500A) Processing helix chain '2' and resid 176 through 195 removed outlier: 3.574A pdb=" N ILE 2 188 " --> pdb=" O ALA 2 184 " (cutoff:3.500A) Processing helix chain 'j' and resid 3 through 9 removed outlier: 3.605A pdb=" N ASN j 8 " --> pdb=" O PRO j 4 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLY j 9 " --> pdb=" O SER j 5 " (cutoff:3.500A) Processing helix chain 'j' and resid 56 through 79 removed outlier: 3.669A pdb=" N LEU j 73 " --> pdb=" O TYR j 69 " (cutoff:3.500A) Processing helix chain 'j' and resid 83 through 99 removed outlier: 3.812A pdb=" N GLN j 89 " --> pdb=" O GLU j 85 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU j 95 " --> pdb=" O VAL j 91 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU j 97 " --> pdb=" O SER j 93 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N ARG j 98 " --> pdb=" O SER j 94 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N ARG j 99 " --> pdb=" O LEU j 95 " (cutoff:3.500A) Processing helix chain 'j' and resid 142 through 154 removed outlier: 3.949A pdb=" N GLY j 148 " --> pdb=" O ASP j 144 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU j 151 " --> pdb=" O PHE j 147 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU j 153 " --> pdb=" O MET j 149 " (cutoff:3.500A) Processing helix chain 'j' and resid 159 through 179 removed outlier: 3.505A pdb=" N PHE j 164 " --> pdb=" O PRO j 160 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLU j 165 " --> pdb=" O GLU j 161 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ASN j 173 " --> pdb=" O GLN j 169 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ALA j 174 " --> pdb=" O ALA j 170 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP j 178 " --> pdb=" O ALA j 174 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N ALA j 179 " --> pdb=" O ALA j 175 " (cutoff:3.500A) Processing helix chain '3' and resid 3 through 9 removed outlier: 4.047A pdb=" N ILE 3 7 " --> pdb=" O ASP 3 3 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N ASN 3 8 " --> pdb=" O PRO 3 4 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLY 3 9 " --> pdb=" O SER 3 5 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 3 through 9' Processing helix chain '3' and resid 56 through 79 Processing helix chain '3' and resid 83 through 99 removed outlier: 4.454A pdb=" N GLN 3 89 " --> pdb=" O GLU 3 85 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LEU 3 90 " --> pdb=" O THR 3 86 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N ARG 3 98 " --> pdb=" O SER 3 94 " (cutoff:3.500A) Processing helix chain '3' and resid 142 through 154 removed outlier: 3.709A pdb=" N GLY 3 148 " --> pdb=" O ASP 3 144 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU 3 151 " --> pdb=" O PHE 3 147 " (cutoff:3.500A) Processing helix chain '3' and resid 159 through 179 removed outlier: 3.536A pdb=" N SER 3 168 " --> pdb=" O PHE 3 164 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N ALA 3 179 " --> pdb=" O ALA 3 175 " (cutoff:3.500A) Processing helix chain 'k' and resid 50 through 72 removed outlier: 6.879A pdb=" N VAL k 54 " --> pdb=" O ALA k 50 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N TYR k 67 " --> pdb=" O ASN k 63 " (cutoff:3.500A) Processing helix chain 'k' and resid 76 through 94 removed outlier: 4.198A pdb=" N ARG k 93 " --> pdb=" O ALA k 89 " (cutoff:3.500A) Processing helix chain 'k' and resid 134 through 148 removed outlier: 4.611A pdb=" N PHE k 138 " --> pdb=" O GLY k 134 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N TYR k 139 " --> pdb=" O TYR k 135 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE k 141 " --> pdb=" O GLY k 137 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N SER k 142 " --> pdb=" O PHE k 138 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU k 143 " --> pdb=" O TYR k 139 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ASP k 145 " --> pdb=" O PHE k 141 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N HIS k 146 " --> pdb=" O SER k 142 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS k 147 " --> pdb=" O LEU k 143 " (cutoff:3.500A) Processing helix chain 'k' and resid 153 through 172 removed outlier: 3.518A pdb=" N ASP k 159 " --> pdb=" O GLU k 155 " (cutoff:3.500A) Processing helix chain '4' and resid 50 through 72 removed outlier: 7.076A pdb=" N VAL 4 54 " --> pdb=" O ALA 4 50 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N GLN 4 55 " --> pdb=" O GLY 4 51 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU 4 58 " --> pdb=" O VAL 4 54 " (cutoff:3.500A) Processing helix chain '4' and resid 76 through 94 removed outlier: 3.526A pdb=" N LYS 4 90 " --> pdb=" O GLN 4 86 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ARG 4 93 " --> pdb=" O ALA 4 89 " (cutoff:3.500A) Processing helix chain '4' and resid 134 through 148 removed outlier: 4.692A pdb=" N PHE 4 138 " --> pdb=" O GLY 4 134 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N TYR 4 139 " --> pdb=" O TYR 4 135 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N THR 4 140 " --> pdb=" O SER 4 136 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N PHE 4 141 " --> pdb=" O GLY 4 137 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N SER 4 142 " --> pdb=" O PHE 4 138 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LEU 4 143 " --> pdb=" O TYR 4 139 " (cutoff:3.500A) Processing helix chain '4' and resid 153 through 172 removed outlier: 3.641A pdb=" N LYS 4 170 " --> pdb=" O GLN 4 166 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ARG 4 171 " --> pdb=" O GLU 4 167 " (cutoff:3.500A) Processing helix chain 'l' and resid 123 through 146 removed outlier: 3.617A pdb=" N THR l 132 " --> pdb=" O GLN l 128 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ARG l 139 " --> pdb=" O GLY l 135 " (cutoff:3.500A) Processing helix chain 'l' and resid 150 through 166 removed outlier: 3.949A pdb=" N TYR l 165 " --> pdb=" O LEU l 161 " (cutoff:3.500A) Processing helix chain 'l' and resid 207 through 219 removed outlier: 3.568A pdb=" N TYR l 212 " --> pdb=" O GLN l 208 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N GLY l 213 " --> pdb=" O THR l 209 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N VAL l 214 " --> pdb=" O PHE l 210 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N SER l 217 " --> pdb=" O GLY l 213 " (cutoff:3.500A) Processing helix chain 'l' and resid 224 through 243 removed outlier: 3.737A pdb=" N ARG l 242 " --> pdb=" O ALA l 238 " (cutoff:3.500A) Processing helix chain 'l' and resid 267 through 279 removed outlier: 3.970A pdb=" N TRP l 273 " --> pdb=" O GLY l 269 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYS l 274 " --> pdb=" O GLU l 270 " (cutoff:3.500A) Processing helix chain '5' and resid 123 through 146 Processing helix chain '5' and resid 150 through 166 removed outlier: 3.545A pdb=" N ILE 5 157 " --> pdb=" O ALA 5 153 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU 5 158 " --> pdb=" O ALA 5 154 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN 5 164 " --> pdb=" O ASN 5 160 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N TYR 5 165 " --> pdb=" O LEU 5 161 " (cutoff:3.500A) Processing helix chain '5' and resid 207 through 219 removed outlier: 3.722A pdb=" N GLY 5 213 " --> pdb=" O THR 5 209 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N VAL 5 214 " --> pdb=" O PHE 5 210 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER 5 217 " --> pdb=" O GLY 5 213 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASN 5 218 " --> pdb=" O VAL 5 214 " (cutoff:3.500A) Processing helix chain '5' and resid 224 through 243 removed outlier: 3.595A pdb=" N SER 5 235 " --> pdb=" O LEU 5 231 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ILE 5 236 " --> pdb=" O GLY 5 232 " (cutoff:3.500A) Processing helix chain '5' and resid 267 through 279 removed outlier: 3.996A pdb=" N TRP 5 273 " --> pdb=" O GLY 5 269 " (cutoff:3.500A) Processing helix chain 'm' and resid 65 through 87 Processing helix chain 'm' and resid 93 through 109 removed outlier: 3.687A pdb=" N ARG m 99 " --> pdb=" O ASN m 95 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N LYS m 108 " --> pdb=" O LEU m 104 " (cutoff:3.500A) Processing helix chain 'm' and resid 150 through 162 Proline residue: m 156 - end of helix Processing helix chain 'm' and resid 184 through 203 Processing helix chain '6' and resid 65 through 87 removed outlier: 3.944A pdb=" N LYS 6 81 " --> pdb=" O LYS 6 77 " (cutoff:3.500A) Processing helix chain '6' and resid 93 through 109 removed outlier: 4.560A pdb=" N LYS 6 108 " --> pdb=" O LEU 6 104 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N ARG 6 109 " --> pdb=" O LEU 6 105 " (cutoff:3.500A) Processing helix chain '6' and resid 150 through 162 removed outlier: 3.544A pdb=" N ILE 6 154 " --> pdb=" O ALA 6 150 " (cutoff:3.500A) Proline residue: 6 156 - end of helix removed outlier: 3.563A pdb=" N ASN 6 160 " --> pdb=" O PRO 6 156 " (cutoff:3.500A) Processing helix chain '6' and resid 184 through 203 removed outlier: 3.617A pdb=" N LEU 6 191 " --> pdb=" O GLU 6 187 " (cutoff:3.500A) Processing helix chain 'n' and resid 89 through 110 removed outlier: 4.012A pdb=" N HIS n 95 " --> pdb=" O SER n 91 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N ASP n 110 " --> pdb=" O GLU n 106 " (cutoff:3.500A) Processing helix chain 'n' and resid 121 through 140 removed outlier: 3.618A pdb=" N ILE n 125 " --> pdb=" O GLU n 121 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL n 132 " --> pdb=" O TYR n 128 " (cutoff:3.500A) Processing helix chain 'n' and resid 178 through 184 removed outlier: 4.193A pdb=" N HIS n 182 " --> pdb=" O GLY n 178 " (cutoff:3.500A) Processing helix chain 'n' and resid 185 through 193 removed outlier: 3.567A pdb=" N LYS n 190 " --> pdb=" O PRO n 186 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N VAL n 191 " --> pdb=" O LEU n 187 " (cutoff:3.500A) Processing helix chain 'n' and resid 194 through 202 removed outlier: 4.330A pdb=" N ILE n 198 " --> pdb=" O ARG n 194 " (cutoff:3.500A) Proline residue: n 199 - end of helix removed outlier: 5.474A pdb=" N THR n 202 " --> pdb=" O ILE n 198 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 194 through 202' Processing helix chain 'n' and resid 203 through 221 Processing helix chain 'n' and resid 254 through 259 removed outlier: 4.420A pdb=" N ILE n 258 " --> pdb=" O PHE n 254 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N LYS n 259 " --> pdb=" O ALA n 255 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 254 through 259' Processing helix chain '7' and resid 89 through 111 removed outlier: 3.557A pdb=" N VAL 7 104 " --> pdb=" O LEU 7 100 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N ASP 7 110 " --> pdb=" O GLU 7 106 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ASN 7 111 " --> pdb=" O ASN 7 107 " (cutoff:3.500A) Processing helix chain '7' and resid 121 through 140 removed outlier: 3.579A pdb=" N VAL 7 132 " --> pdb=" O TYR 7 128 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LYS 7 139 " --> pdb=" O GLN 7 135 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N MET 7 140 " --> pdb=" O ARG 7 136 " (cutoff:3.500A) Processing helix chain '7' and resid 178 through 183 removed outlier: 4.457A pdb=" N HIS 7 182 " --> pdb=" O GLY 7 178 " (cutoff:3.500A) Processing helix chain '7' and resid 184 through 193 removed outlier: 3.798A pdb=" N LEU 7 188 " --> pdb=" O ALA 7 184 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL 7 191 " --> pdb=" O LEU 7 187 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASP 7 193 " --> pdb=" O ARG 7 189 " (cutoff:3.500A) Processing helix chain '7' and resid 197 through 202 removed outlier: 5.997A pdb=" N THR 7 202 " --> pdb=" O ILE 7 198 " (cutoff:3.500A) Processing helix chain '7' and resid 203 through 221 removed outlier: 3.622A pdb=" N VAL 7 216 " --> pdb=" O ASN 7 212 " (cutoff:3.500A) Processing helix chain '7' and resid 252 through 259 removed outlier: 4.535A pdb=" N LYS 7 256 " --> pdb=" O TRP 7 252 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ASP 7 257 " --> pdb=" O ASP 7 253 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ILE 7 258 " --> pdb=" O PHE 7 254 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N LYS 7 259 " --> pdb=" O ALA 7 255 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 252 through 259' Processing helix chain 'W' and resid 13 through 18 removed outlier: 4.169A pdb=" N ARG W 17 " --> pdb=" O SER W 13 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N ASN W 18 " --> pdb=" O GLU W 14 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 13 through 18' Processing helix chain 'W' and resid 24 through 44 removed outlier: 3.588A pdb=" N ASP W 31 " --> pdb=" O GLU W 27 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL W 33 " --> pdb=" O GLN W 29 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU W 34 " --> pdb=" O ILE W 30 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N PHE W 35 " --> pdb=" O ASP W 31 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG W 41 " --> pdb=" O PHE W 37 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 79 removed outlier: 4.039A pdb=" N ILE W 72 " --> pdb=" O GLU W 68 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N ASP W 78 " --> pdb=" O ALA W 74 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N THR W 79 " --> pdb=" O GLY W 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 86 through 101 removed outlier: 3.516A pdb=" N LEU W 96 " --> pdb=" O GLN W 92 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N HIS W 100 " --> pdb=" O LEU W 96 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N ARG W 101 " --> pdb=" O THR W 97 " (cutoff:3.500A) Processing helix chain 'W' and resid 121 through 136 removed outlier: 3.931A pdb=" N ARG W 127 " --> pdb=" O ASP W 123 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS W 130 " --> pdb=" O ILE W 126 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LYS W 134 " --> pdb=" O LYS W 130 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ASN W 135 " --> pdb=" O THR W 131 " (cutoff:3.500A) Processing helix chain 'W' and resid 143 through 150 removed outlier: 7.052A pdb=" N ILE W 147 " --> pdb=" O ASN W 143 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLU W 148 " --> pdb=" O PHE W 144 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N GLN W 149 " --> pdb=" O GLY W 145 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N ASN W 150 " --> pdb=" O GLU W 146 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 143 through 150' Processing helix chain 'W' and resid 153 through 162 removed outlier: 4.773A pdb=" N PHE W 157 " --> pdb=" O LEU W 153 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA W 159 " --> pdb=" O ASP W 155 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 189 Proline residue: W 189 - end of helix Processing helix chain 'V' and resid 30 through 45 removed outlier: 3.988A pdb=" N LEU V 35 " --> pdb=" O SER V 31 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LYS V 36 " --> pdb=" O ILE V 32 " (cutoff:3.500A) Processing helix chain 'V' and resid 84 through 99 removed outlier: 3.686A pdb=" N GLN V 88 " --> pdb=" O ASP V 84 " (cutoff:3.500A) Processing helix chain 'V' and resid 119 through 134 removed outlier: 3.876A pdb=" N SER V 128 " --> pdb=" O ASN V 124 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N PHE V 129 " --> pdb=" O THR V 125 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N SER V 134 " --> pdb=" O GLU V 130 " (cutoff:3.500A) Processing helix chain 'V' and resid 142 through 147 removed outlier: 5.878A pdb=" N VAL V 147 " --> pdb=" O PRO V 143 " (cutoff:3.500A) Processing helix chain 'V' and resid 160 through 167 removed outlier: 3.783A pdb=" N LEU V 164 " --> pdb=" O ASP V 160 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ILE V 165 " --> pdb=" O THR V 161 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 176 removed outlier: 4.540A pdb=" N THR V 174 " --> pdb=" O PRO V 170 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N SER V 175 " --> pdb=" O ARG V 171 " (cutoff:3.500A) removed outlier: 5.515A pdb=" N ASN V 176 " --> pdb=" O GLN V 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 170 through 176' Processing helix chain 'V' and resid 184 through 195 removed outlier: 3.738A pdb=" N HIS V 190 " --> pdb=" O GLN V 186 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLY V 191 " --> pdb=" O ALA V 187 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ASN V 193 " --> pdb=" O ILE V 189 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG V 194 " --> pdb=" O HIS V 190 " (cutoff:3.500A) Processing helix chain 'V' and resid 206 through 215 Processing helix chain 'V' and resid 217 through 227 removed outlier: 4.281A pdb=" N TRP V 221 " --> pdb=" O HIS V 217 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLN V 222 " --> pdb=" O LYS V 218 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY V 224 " --> pdb=" O GLN V 220 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU V 225 " --> pdb=" O TRP V 221 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LYS V 226 " --> pdb=" O GLN V 222 " (cutoff:3.500A) removed outlier: 5.903A pdb=" N MET V 227 " --> pdb=" O SER V 223 " (cutoff:3.500A) Processing helix chain 'V' and resid 229 through 258 removed outlier: 3.736A pdb=" N LYS V 233 " --> pdb=" O ASP V 229 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET V 244 " --> pdb=" O ALA V 240 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL V 245 " --> pdb=" O THR V 241 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LYS V 246 " --> pdb=" O LYS V 242 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE V 247 " --> pdb=" O SER V 243 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU V 249 " --> pdb=" O VAL V 245 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N GLN V 250 " --> pdb=" O LYS V 246 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N SER V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS V 253 " --> pdb=" O GLU V 249 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILE V 255 " --> pdb=" O TYR V 251 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N GLU V 257 " --> pdb=" O LYS V 253 " (cutoff:3.500A) removed outlier: 5.300A pdb=" N GLU V 258 " --> pdb=" O ARG V 254 " (cutoff:3.500A) Processing helix chain 'V' and resid 262 through 271 removed outlier: 3.644A pdb=" N LEU V 266 " --> pdb=" O THR V 262 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LYS V 267 " --> pdb=" O GLU V 263 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N TYR V 270 " --> pdb=" O LEU V 266 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL V 271 " --> pdb=" O LYS V 267 " (cutoff:3.500A) Processing helix chain 'V' and resid 275 through 306 removed outlier: 3.526A pdb=" N LEU V 288 " --> pdb=" O ALA V 284 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS V 306 " --> pdb=" O SER V 302 " (cutoff:3.500A) Processing helix chain 'T' and resid 7 through 18 removed outlier: 3.666A pdb=" N SER T 12 " --> pdb=" O THR T 8 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU T 16 " --> pdb=" O SER T 12 " (cutoff:3.500A) Processing helix chain 'T' and resid 19 through 28 removed outlier: 3.717A pdb=" N CYS T 23 " --> pdb=" O ASP T 19 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU T 26 " --> pdb=" O ALA T 22 " (cutoff:3.500A) Proline residue: T 28 - end of helix Processing helix chain 'T' and resid 29 through 42 removed outlier: 3.750A pdb=" N ILE T 35 " --> pdb=" O LYS T 31 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS T 36 " --> pdb=" O ILE T 32 " (cutoff:3.500A) Proline residue: T 42 - end of helix Processing helix chain 'T' and resid 49 through 73 removed outlier: 3.817A pdb=" N ASN T 53 " --> pdb=" O ASP T 49 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ILE T 57 " --> pdb=" O ASN T 53 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N THR T 58 " --> pdb=" O ASP T 54 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ILE T 61 " --> pdb=" O ILE T 57 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU T 62 " --> pdb=" O THR T 58 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU T 67 " --> pdb=" O GLU T 63 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE T 70 " --> pdb=" O ALA T 66 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLN T 71 " --> pdb=" O LEU T 67 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 91 Proline residue: T 87 - end of helix removed outlier: 3.605A pdb=" N PHE T 90 " --> pdb=" O LYS T 86 " (cutoff:3.500A) Processing helix chain 'T' and resid 99 through 117 removed outlier: 4.753A pdb=" N SER T 103 " --> pdb=" O SER T 99 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N LYS T 104 " --> pdb=" O ASP T 100 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU T 105 " --> pdb=" O LYS T 101 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU T 111 " --> pdb=" O SER T 107 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU T 114 " --> pdb=" O LEU T 110 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLN T 116 " --> pdb=" O ASN T 112 " (cutoff:3.500A) Processing helix chain 'T' and resid 118 through 133 removed outlier: 3.803A pdb=" N GLN T 127 " --> pdb=" O HIS T 123 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N TYR T 128 " --> pdb=" O SER T 124 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS T 131 " --> pdb=" O GLN T 127 " (cutoff:3.500A) Processing helix chain 'T' and resid 141 through 155 Proline residue: T 145 - end of helix removed outlier: 3.625A pdb=" N LEU T 148 " --> pdb=" O TYR T 144 " (cutoff:3.500A) Processing helix chain 'T' and resid 156 through 171 removed outlier: 4.042A pdb=" N ALA T 160 " --> pdb=" O SER T 156 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLN T 169 " --> pdb=" O GLN T 165 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N ILE T 171 " --> pdb=" O GLY T 167 " (cutoff:3.500A) Processing helix chain 'T' and resid 175 through 196 removed outlier: 4.187A pdb=" N ASP T 179 " --> pdb=" O ASP T 175 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N ILE T 180 " --> pdb=" O SER T 176 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA T 190 " --> pdb=" O ARG T 186 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LYS T 191 " --> pdb=" O ASP T 187 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N LEU T 195 " --> pdb=" O LYS T 191 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER T 196 " --> pdb=" O ASN T 192 " (cutoff:3.500A) Processing helix chain 'T' and resid 201 through 210 Processing helix chain 'T' and resid 213 through 225 removed outlier: 3.538A pdb=" N ARG T 224 " --> pdb=" O PHE T 220 " (cutoff:3.500A) Processing helix chain 'T' and resid 234 through 250 removed outlier: 4.768A pdb=" N GLN T 238 " --> pdb=" O TYR T 234 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N SER T 239 " --> pdb=" O PHE T 235 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU T 241 " --> pdb=" O ASN T 237 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLU T 246 " --> pdb=" O LYS T 242 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET T 249 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N MET T 250 " --> pdb=" O GLU T 246 " (cutoff:3.500A) Processing helix chain 'T' and resid 251 through 257 removed outlier: 4.071A pdb=" N GLN T 255 " --> pdb=" O HIS T 251 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N THR T 257 " --> pdb=" O GLU T 253 " (cutoff:3.500A) Processing helix chain 'T' and resid 258 through 272 removed outlier: 3.646A pdb=" N SER T 269 " --> pdb=" O ASP T 265 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ILE T 270 " --> pdb=" O TYR T 266 " (cutoff:3.500A) Processing helix chain 'X' and resid 117 through 131 removed outlier: 4.680A pdb=" N ILE X 121 " --> pdb=" O LYS X 117 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE X 126 " --> pdb=" O TYR X 122 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU X 129 " --> pdb=" O MET X 125 " (cutoff:3.500A) Processing helix chain 'Y' and resid 5 through 13 removed outlier: 3.525A pdb=" N GLN Y 9 " --> pdb=" O VAL Y 5 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS Y 13 " --> pdb=" O GLN Y 9 " (cutoff:3.500A) Processing helix chain 'Y' and resid 16 through 31 removed outlier: 4.816A pdb=" N ASN Y 21 " --> pdb=" O THR Y 17 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N GLU Y 22 " --> pdb=" O LYS Y 18 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU Y 30 " --> pdb=" O LYS Y 26 " (cutoff:3.500A) Processing helix chain 'Y' and resid 33 through 41 removed outlier: 3.858A pdb=" N ASP Y 37 " --> pdb=" O ASP Y 33 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N PHE Y 38 " --> pdb=" O GLU Y 34 " (cutoff:3.500A) Proline residue: Y 39 - end of helix No H-bonds generated for 'chain 'Y' and resid 33 through 41' Processing helix chain 'Y' and resid 71 through 89 removed outlier: 4.080A pdb=" N LEU Y 81 " --> pdb=" O LEU Y 77 " (cutoff:3.500A) Processing helix chain 'Z' and resid 8 through 19 removed outlier: 3.541A pdb=" N GLU Z 14 " --> pdb=" O GLN Z 10 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ILE Z 18 " --> pdb=" O GLU Z 14 " (cutoff:3.500A) Processing helix chain 'Z' and resid 24 through 33 Processing helix chain 'Z' and resid 38 through 56 removed outlier: 3.863A pdb=" N ALA Z 43 " --> pdb=" O SER Z 39 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N LYS Z 46 " --> pdb=" O ASP Z 42 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N THR Z 47 " --> pdb=" O ALA Z 43 " (cutoff:3.500A) Processing helix chain 'Z' and resid 60 through 77 removed outlier: 4.131A pdb=" N TYR Z 64 " --> pdb=" O ASP Z 60 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N SER Z 67 " --> pdb=" O LEU Z 63 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ALA Z 70 " --> pdb=" O ALA Z 66 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N LEU Z 71 " --> pdb=" O SER Z 67 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU Z 73 " --> pdb=" O ASN Z 69 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE Z 75 " --> pdb=" O LEU Z 71 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N LYS Z 76 " --> pdb=" O LYS Z 72 " (cutoff:3.500A) Processing helix chain 'Z' and resid 84 through 93 Proline residue: Z 88 - end of helix removed outlier: 5.132A pdb=" N ARG Z 93 " --> pdb=" O LEU Z 89 " (cutoff:3.500A) Processing helix chain 'Z' and resid 94 through 104 removed outlier: 3.757A pdb=" N ASP Z 98 " --> pdb=" O PRO Z 94 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE Z 102 " --> pdb=" O ASP Z 98 " (cutoff:3.500A) Processing helix chain 'Z' and resid 109 through 127 removed outlier: 3.639A pdb=" N ALA Z 116 " --> pdb=" O LYS Z 112 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASP Z 117 " --> pdb=" O SER Z 113 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N VAL Z 118 " --> pdb=" O SER Z 114 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ILE Z 121 " --> pdb=" O ASP Z 117 " (cutoff:3.500A) Processing helix chain 'Z' and resid 130 through 141 removed outlier: 4.131A pdb=" N SER Z 134 " --> pdb=" O GLY Z 130 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU Z 139 " --> pdb=" O LEU Z 135 " (cutoff:3.500A) Processing helix chain 'Z' and resid 146 through 170 removed outlier: 4.496A pdb=" N GLY Z 150 " --> pdb=" O PHE Z 146 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N HIS Z 151 " --> pdb=" O GLU Z 147 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N ILE Z 154 " --> pdb=" O GLY Z 150 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ARG Z 155 " --> pdb=" O HIS Z 151 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N HIS Z 156 " --> pdb=" O GLU Z 152 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N GLU Z 160 " --> pdb=" O HIS Z 156 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILE Z 161 " --> pdb=" O LEU Z 157 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU Z 163 " --> pdb=" O LEU Z 159 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N GLN Z 168 " --> pdb=" O VAL Z 164 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N VAL Z 169 " --> pdb=" O TYR Z 165 " (cutoff:3.500A) Processing helix chain 'Z' and resid 186 through 204 removed outlier: 3.855A pdb=" N THR Z 190 " --> pdb=" O GLY Z 186 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N SER Z 191 " --> pdb=" O SER Z 187 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N GLY Z 192 " --> pdb=" O ALA Z 188 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASP Z 199 " --> pdb=" O PHE Z 195 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG Z 202 " --> pdb=" O GLU Z 198 " (cutoff:3.500A) Processing helix chain 'Z' and resid 207 through 216 removed outlier: 3.950A pdb=" N LEU Z 212 " --> pdb=" O VAL Z 208 " (cutoff:3.500A) Processing helix chain 'Z' and resid 217 through 232 removed outlier: 3.963A pdb=" N VAL Z 221 " --> pdb=" O GLU Z 217 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU Z 224 " --> pdb=" O ALA Z 220 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLU Z 226 " --> pdb=" O ASP Z 222 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ILE Z 227 " --> pdb=" O LEU Z 223 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE Z 230 " --> pdb=" O GLU Z 226 " (cutoff:3.500A) Processing helix chain 'Z' and resid 237 through 253 removed outlier: 3.608A pdb=" N THR Z 241 " --> pdb=" O VAL Z 237 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N CYS Z 246 " --> pdb=" O PHE Z 242 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N CYS Z 252 " --> pdb=" O TYR Z 248 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL Z 253 " --> pdb=" O MET Z 249 " (cutoff:3.500A) Processing helix chain 'Z' and resid 257 through 276 removed outlier: 3.516A pdb=" N ALA Z 263 " --> pdb=" O PRO Z 259 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N THR Z 267 " --> pdb=" O ALA Z 263 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N ASN Z 276 " --> pdb=" O TYR Z 272 " (cutoff:3.500A) Processing helix chain 'Z' and resid 277 through 289 removed outlier: 3.970A pdb=" N ALA Z 281 " --> pdb=" O GLU Z 277 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA Z 283 " --> pdb=" O THR Z 279 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU Z 284 " --> pdb=" O ASP Z 280 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ARG Z 287 " --> pdb=" O ALA Z 283 " (cutoff:3.500A) Processing helix chain 'Z' and resid 290 through 305 removed outlier: 3.686A pdb=" N ILE Z 294 " --> pdb=" O GLU Z 290 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER Z 296 " --> pdb=" O ASP Z 292 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N VAL Z 297 " --> pdb=" O MET Z 293 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N THR Z 301 " --> pdb=" O VAL Z 297 " (cutoff:3.500A) Proline residue: Z 304 - end of helix Processing helix chain 'Z' and resid 309 through 322 removed outlier: 4.791A pdb=" N ILE Z 313 " --> pdb=" O GLN Z 309 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N GLU Z 322 " --> pdb=" O LYS Z 318 " (cutoff:3.500A) Processing helix chain 'Z' and resid 325 through 339 removed outlier: 3.559A pdb=" N ILE Z 329 " --> pdb=" O GLY Z 325 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ILE Z 330 " --> pdb=" O VAL Z 326 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N GLY Z 333 " --> pdb=" O ILE Z 329 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N LYS Z 334 " --> pdb=" O ILE Z 330 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LEU Z 335 " --> pdb=" O GLY Z 331 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N SER Z 336 " --> pdb=" O ASN Z 332 " (cutoff:3.500A) Processing helix chain 'Z' and resid 341 through 351 removed outlier: 4.395A pdb=" N GLU Z 345 " --> pdb=" O TYR Z 341 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ASN Z 347 " --> pdb=" O ALA Z 343 " (cutoff:3.500A) Proline residue: Z 351 - end of helix Processing helix chain 'Z' and resid 352 through 366 removed outlier: 3.822A pdb=" N ASP Z 356 " --> pdb=" O LYS Z 352 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS Z 359 " --> pdb=" O GLU Z 355 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N SER Z 360 " --> pdb=" O ASP Z 356 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ASN Z 364 " --> pdb=" O SER Z 360 " (cutoff:3.500A) Processing helix chain 'Z' and resid 377 through 392 removed outlier: 3.943A pdb=" N LEU Z 381 " --> pdb=" O ALA Z 377 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N PHE Z 385 " --> pdb=" O LEU Z 381 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLY Z 388 " --> pdb=" O SER Z 384 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN Z 391 " --> pdb=" O ASN Z 387 " (cutoff:3.500A) Processing helix chain 'Z' and resid 397 through 404 removed outlier: 3.732A pdb=" N VAL Z 401 " --> pdb=" O ASP Z 397 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N ASP Z 404 " --> pdb=" O ILE Z 400 " (cutoff:3.500A) Processing helix chain 'Z' and resid 405 through 410 removed outlier: 3.512A pdb=" N LYS Z 409 " --> pdb=" O ASN Z 405 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR Z 410 " --> pdb=" O TRP Z 406 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 405 through 410' Processing helix chain 'Z' and resid 412 through 427 removed outlier: 4.011A pdb=" N THR Z 416 " --> pdb=" O GLY Z 412 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER Z 424 " --> pdb=" O ALA Z 420 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE Z 425 " --> pdb=" O SER Z 421 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N TYR Z 426 " --> pdb=" O ILE Z 422 " (cutoff:3.500A) Processing helix chain 'Z' and resid 432 through 443 removed outlier: 4.118A pdb=" N LEU Z 436 " --> pdb=" O GLY Z 432 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS Z 438 " --> pdb=" O GLN Z 434 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N TYR Z 439 " --> pdb=" O GLN Z 435 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N TYR Z 441 " --> pdb=" O ASP Z 437 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N VAL Z 442 " --> pdb=" O LYS Z 438 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ASP Z 443 " --> pdb=" O TYR Z 439 " (cutoff:3.500A) Processing helix chain 'Z' and resid 444 through 461 removed outlier: 4.151A pdb=" N LYS Z 448 " --> pdb=" O GLU Z 444 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU Z 452 " --> pdb=" O LYS Z 448 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU Z 453 " --> pdb=" O ALA Z 449 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N SER Z 460 " --> pdb=" O GLY Z 456 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N GLY Z 461 " --> pdb=" O ILE Z 457 " (cutoff:3.500A) Processing helix chain 'Z' and resid 469 through 481 removed outlier: 3.853A pdb=" N LEU Z 473 " --> pdb=" O PRO Z 469 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N ASP Z 476 " --> pdb=" O LEU Z 472 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N TYR Z 477 " --> pdb=" O LEU Z 473 " (cutoff:3.500A) Proline residue: Z 481 - end of helix Processing helix chain 'Z' and resid 482 through 498 Processing helix chain 'Z' and resid 502 through 513 Proline residue: Z 511 - end of helix Processing helix chain 'Z' and resid 522 through 536 removed outlier: 4.864A pdb=" N ALA Z 526 " --> pdb=" O THR Z 522 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N SER Z 527 " --> pdb=" O ALA Z 523 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N LEU Z 530 " --> pdb=" O ALA Z 526 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N GLY Z 536 " --> pdb=" O HIS Z 532 " (cutoff:3.500A) Processing helix chain 'Z' and resid 542 through 556 removed outlier: 3.648A pdb=" N ILE Z 546 " --> pdb=" O ILE Z 542 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N PHE Z 550 " --> pdb=" O ILE Z 546 " (cutoff:3.500A) Processing helix chain 'Z' and resid 559 through 575 removed outlier: 3.607A pdb=" N VAL Z 563 " --> pdb=" O LYS Z 559 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU Z 568 " --> pdb=" O ARG Z 564 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY Z 571 " --> pdb=" O ALA Z 567 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N MET Z 575 " --> pdb=" O GLY Z 571 " (cutoff:3.500A) Processing helix chain 'Z' and resid 579 through 592 removed outlier: 4.601A pdb=" N ASP Z 583 " --> pdb=" O GLU Z 579 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL Z 584 " --> pdb=" O GLN Z 580 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N GLU Z 586 " --> pdb=" O ASP Z 582 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR Z 587 " --> pdb=" O ASP Z 583 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N ILE Z 591 " --> pdb=" O THR Z 587 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N GLU Z 592 " --> pdb=" O ILE Z 588 " (cutoff:3.500A) Processing helix chain 'Z' and resid 594 through 608 removed outlier: 3.691A pdb=" N ALA Z 598 " --> pdb=" O PRO Z 594 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ILE Z 599 " --> pdb=" O MET Z 595 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL Z 601 " --> pdb=" O SER Z 597 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N LEU Z 602 " --> pdb=" O ALA Z 598 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N SER Z 605 " --> pdb=" O VAL Z 601 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N CYS Z 606 " --> pdb=" O LEU Z 602 " (cutoff:3.500A) Processing helix chain 'Z' and resid 612 through 635 removed outlier: 5.603A pdb=" N LEU Z 616 " --> pdb=" O GLY Z 612 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ILE Z 617 " --> pdb=" O ASP Z 613 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LEU Z 620 " --> pdb=" O LEU Z 616 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ARG Z 623 " --> pdb=" O ASP Z 619 " (cutoff:3.500A) Proline residue: Z 626 - end of helix removed outlier: 3.913A pdb=" N LYS Z 630 " --> pdb=" O PRO Z 626 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU Z 633 " --> pdb=" O VAL Z 629 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA Z 635 " --> pdb=" O GLY Z 631 " (cutoff:3.500A) Processing helix chain 'Z' and resid 700 through 727 removed outlier: 3.562A pdb=" N GLU Z 704 " --> pdb=" O GLU Z 700 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP Z 712 " --> pdb=" O GLY Z 708 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS Z 713 " --> pdb=" O LYS Z 709 " (cutoff:3.500A) Processing helix chain 'Z' and resid 729 through 750 removed outlier: 4.661A pdb=" N VAL Z 733 " --> pdb=" O GLU Z 729 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ASP Z 734 " --> pdb=" O ALA Z 730 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU Z 736 " --> pdb=" O ILE Z 732 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA Z 737 " --> pdb=" O VAL Z 733 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU Z 748 " --> pdb=" O ALA Z 744 " (cutoff:3.500A) Processing helix chain 'Z' and resid 751 through 768 removed outlier: 4.098A pdb=" N GLU Z 755 " --> pdb=" O ASP Z 751 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N MET Z 756 " --> pdb=" O ILE Z 752 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ARG Z 759 " --> pdb=" O GLU Z 755 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N GLY Z 762 " --> pdb=" O LEU Z 758 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N HIS Z 763 " --> pdb=" O ARG Z 759 " (cutoff:3.500A) Processing helix chain 'Z' and resid 774 through 788 removed outlier: 4.249A pdb=" N LEU Z 778 " --> pdb=" O ARG Z 774 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ILE Z 782 " --> pdb=" O LEU Z 778 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N VAL Z 783 " --> pdb=" O ALA Z 779 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N SER Z 786 " --> pdb=" O ILE Z 782 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP Z 787 " --> pdb=" O VAL Z 783 " (cutoff:3.500A) Proline residue: Z 788 - end of helix Processing helix chain 'Z' and resid 790 through 801 removed outlier: 4.363A pdb=" N ASP Z 794 " --> pdb=" O MET Z 790 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR Z 795 " --> pdb=" O LYS Z 791 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG Z 798 " --> pdb=" O ASP Z 794 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N PHE Z 799 " --> pdb=" O THR Z 795 " (cutoff:3.500A) Processing helix chain 'Z' and resid 806 through 820 removed outlier: 5.079A pdb=" N ASN Z 810 " --> pdb=" O GLU Z 806 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER Z 811 " --> pdb=" O VAL Z 807 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE Z 813 " --> pdb=" O MET Z 809 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N CYS Z 818 " --> pdb=" O ALA Z 814 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLY Z 819 " --> pdb=" O MET Z 815 " (cutoff:3.500A) Processing helix chain 'Z' and resid 825 through 841 removed outlier: 3.969A pdb=" N LEU Z 831 " --> pdb=" O LEU Z 827 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ARG Z 832 " --> pdb=" O ALA Z 828 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N TYR Z 837 " --> pdb=" O GLN Z 833 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N SER Z 839 " --> pdb=" O ALA Z 835 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ARG Z 840 " --> pdb=" O SER Z 836 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N GLU Z 841 " --> pdb=" O TYR Z 837 " (cutoff:3.500A) Processing helix chain 'Z' and resid 860 through 870 removed outlier: 5.628A pdb=" N MET Z 864 " --> pdb=" O GLY Z 860 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ASP Z 865 " --> pdb=" O THR Z 861 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N VAL Z 866 " --> pdb=" O MET Z 862 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASP Z 869 " --> pdb=" O ASP Z 865 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ALA Z 870 " --> pdb=" O VAL Z 866 " (cutoff:3.500A) Processing helix chain 'Z' and resid 875 through 883 removed outlier: 3.765A pdb=" N SER Z 880 " --> pdb=" O VAL Z 876 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ILE Z 881 " --> pdb=" O THR Z 877 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N THR Z 883 " --> pdb=" O ALA Z 879 " (cutoff:3.500A) Processing helix chain 'N' and resid 6 through 15 removed outlier: 3.645A pdb=" N ALA N 11 " --> pdb=" O ALA N 7 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEU N 12 " --> pdb=" O PRO N 8 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N LEU N 13 " --> pdb=" O LEU N 9 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ARG N 14 " --> pdb=" O LEU N 10 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU N 15 " --> pdb=" O ALA N 11 " (cutoff:3.500A) Processing helix chain 'N' and resid 17 through 32 removed outlier: 3.636A pdb=" N LYS N 21 " --> pdb=" O GLN N 17 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU N 25 " --> pdb=" O LYS N 21 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU N 26 " --> pdb=" O THR N 22 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ASN N 30 " --> pdb=" O GLU N 26 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N VAL N 31 " --> pdb=" O SER N 27 " (cutoff:3.500A) Processing helix chain 'N' and resid 35 through 44 removed outlier: 4.910A pdb=" N ILE N 39 " --> pdb=" O LEU N 35 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N SER N 40 " --> pdb=" O TRP N 36 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N ASN N 41 " --> pdb=" O SER N 37 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N GLU N 42 " --> pdb=" O GLU N 38 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N LEU N 43 " --> pdb=" O ILE N 39 " (cutoff:3.500A) Proline residue: N 44 - end of helix No H-bonds generated for 'chain 'N' and resid 35 through 44' Processing helix chain 'N' and resid 45 through 53 removed outlier: 3.500A pdb=" N LEU N 49 " --> pdb=" O ASP N 45 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N TYR N 50 " --> pdb=" O ILE N 46 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ASP N 51 " --> pdb=" O GLU N 47 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASP N 52 " --> pdb=" O ALA N 48 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N ASP N 53 " --> pdb=" O LEU N 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 45 through 53' Processing helix chain 'N' and resid 57 through 73 removed outlier: 3.908A pdb=" N LYS N 67 " --> pdb=" O LEU N 63 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL N 68 " --> pdb=" O ILE N 64 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N TYR N 69 " --> pdb=" O ALA N 65 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N TYR N 70 " --> pdb=" O SER N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 74 through 86 removed outlier: 3.729A pdb=" N LYS N 86 " --> pdb=" O ALA N 82 " (cutoff:3.500A) Processing helix chain 'N' and resid 89 through 96 removed outlier: 4.844A pdb=" N GLU N 93 " --> pdb=" O PHE N 89 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N LYS N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLN N 96 " --> pdb=" O ASP N 92 " (cutoff:3.500A) Processing helix chain 'N' and resid 98 through 117 removed outlier: 5.146A pdb=" N VAL N 102 " --> pdb=" O VAL N 98 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N VAL N 110 " --> pdb=" O ILE N 106 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLN N 111 " --> pdb=" O GLU N 107 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LYS N 115 " --> pdb=" O GLN N 111 " (cutoff:3.500A) Processing helix chain 'N' and resid 130 through 148 removed outlier: 3.893A pdb=" N ILE N 141 " --> pdb=" O PHE N 137 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS N 146 " --> pdb=" O GLU N 142 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ALA N 147 " --> pdb=" O LYS N 143 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N SER N 148 " --> pdb=" O CYS N 144 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 161 removed outlier: 4.575A pdb=" N ALA N 153 " --> pdb=" O GLU N 149 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU N 159 " --> pdb=" O GLY N 155 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N TYR N 161 " --> pdb=" O ALA N 157 " (cutoff:3.500A) Processing helix chain 'N' and resid 162 through 174 removed outlier: 4.563A pdb=" N ILE N 166 " --> pdb=" O ARG N 162 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N LYS N 173 " --> pdb=" O ALA N 169 " (cutoff:3.500A) Processing helix chain 'N' and resid 178 through 196 removed outlier: 3.794A pdb=" N VAL N 183 " --> pdb=" O THR N 179 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE N 186 " --> pdb=" O ASN N 182 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LEU N 189 " --> pdb=" O ILE N 185 " (cutoff:3.500A) Processing helix chain 'N' and resid 199 through 217 removed outlier: 3.684A pdb=" N SER N 205 " --> pdb=" O LYS N 201 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ARG N 208 " --> pdb=" O SER N 204 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N PHE N 211 " --> pdb=" O LEU N 207 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N MET N 217 " --> pdb=" O PHE N 213 " (cutoff:3.500A) Processing helix chain 'N' and resid 221 through 233 removed outlier: 3.952A pdb=" N LEU N 225 " --> pdb=" O ASP N 221 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL N 228 " --> pdb=" O THR N 224 " (cutoff:3.500A) Processing helix chain 'N' and resid 234 through 249 removed outlier: 3.559A pdb=" N ALA N 238 " --> pdb=" O ASP N 234 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS N 244 " --> pdb=" O GLN N 240 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU N 245 " --> pdb=" O LEU N 241 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASN N 249 " --> pdb=" O LEU N 245 " (cutoff:3.500A) Processing helix chain 'N' and resid 250 through 265 Processing helix chain 'N' and resid 266 through 281 removed outlier: 4.063A pdb=" N LEU N 270 " --> pdb=" O SER N 266 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU N 271 " --> pdb=" O GLN N 267 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE N 272 " --> pdb=" O GLN N 268 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N THR N 275 " --> pdb=" O GLU N 271 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU N 276 " --> pdb=" O ILE N 272 " (cutoff:3.500A) Processing helix chain 'N' and resid 283 through 292 removed outlier: 3.584A pdb=" N LEU N 287 " --> pdb=" O ASP N 283 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ILE N 289 " --> pdb=" O ALA N 285 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY N 292 " --> pdb=" O ASN N 288 " (cutoff:3.500A) Processing helix chain 'N' and resid 293 through 307 removed outlier: 4.157A pdb=" N ASP N 297 " --> pdb=" O LEU N 293 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N TYR N 299 " --> pdb=" O THR N 295 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN N 300 " --> pdb=" O CYS N 296 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ASN N 305 " --> pdb=" O THR N 301 " (cutoff:3.500A) Processing helix chain 'N' and resid 310 through 320 removed outlier: 4.327A pdb=" N LEU N 314 " --> pdb=" O ASP N 310 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS N 316 " --> pdb=" O GLY N 312 " (cutoff:3.500A) Processing helix chain 'N' and resid 325 through 341 removed outlier: 3.818A pdb=" N GLY N 337 " --> pdb=" O SER N 333 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N PHE N 338 " --> pdb=" O VAL N 334 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ALA N 341 " --> pdb=" O GLY N 337 " (cutoff:3.500A) Processing helix chain 'N' and resid 345 through 353 removed outlier: 5.257A pdb=" N ILE N 349 " --> pdb=" O ASP N 345 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA N 351 " --> pdb=" O SER N 347 " (cutoff:3.500A) Processing helix chain 'N' and resid 354 through 359 removed outlier: 4.384A pdb=" N ALA N 359 " --> pdb=" O TRP N 355 " (cutoff:3.500A) Processing helix chain 'N' and resid 361 through 376 removed outlier: 4.331A pdb=" N PHE N 365 " --> pdb=" O ASN N 361 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR N 368 " --> pdb=" O LYS N 364 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LEU N 371 " --> pdb=" O ALA N 367 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLY N 372 " --> pdb=" O THR N 368 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL N 373 " --> pdb=" O ALA N 369 " (cutoff:3.500A) Processing helix chain 'N' and resid 381 through 387 removed outlier: 4.699A pdb=" N MET N 386 " --> pdb=" O GLY N 382 " (cutoff:3.500A) Processing helix chain 'N' and resid 397 through 413 removed outlier: 3.713A pdb=" N LYS N 401 " --> pdb=" O SER N 397 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N LEU N 405 " --> pdb=" O LYS N 401 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LEU N 410 " --> pdb=" O TYR N 406 " (cutoff:3.500A) Processing helix chain 'N' and resid 416 through 431 removed outlier: 3.596A pdb=" N ASP N 421 " --> pdb=" O ARG N 417 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR N 422 " --> pdb=" O ASP N 418 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASN N 425 " --> pdb=" O ASP N 421 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE N 426 " --> pdb=" O TYR N 422 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN N 430 " --> pdb=" O ILE N 426 " (cutoff:3.500A) Processing helix chain 'N' and resid 436 through 455 removed outlier: 3.607A pdb=" N LEU N 448 " --> pdb=" O HIS N 444 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLY N 451 " --> pdb=" O SER N 447 " (cutoff:3.500A) Processing helix chain 'N' and resid 459 through 473 removed outlier: 4.027A pdb=" N TYR N 463 " --> pdb=" O ASN N 459 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS N 467 " --> pdb=" O TYR N 463 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLU N 468 " --> pdb=" O GLU N 464 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL N 469 " --> pdb=" O ALA N 465 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP N 473 " --> pdb=" O VAL N 469 " (cutoff:3.500A) Processing helix chain 'N' and resid 475 through 490 removed outlier: 5.522A pdb=" N GLU N 479 " --> pdb=" O ALA N 475 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALA N 480 " --> pdb=" O THR N 476 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N CYS N 488 " --> pdb=" O GLY N 484 " (cutoff:3.500A) Processing helix chain 'N' and resid 494 through 509 removed outlier: 3.549A pdb=" N ILE N 498 " --> pdb=" O LYS N 494 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N GLN N 509 " --> pdb=" O SER N 505 " (cutoff:3.500A) Processing helix chain 'N' and resid 510 through 526 removed outlier: 3.507A pdb=" N THR N 514 " --> pdb=" O HIS N 510 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG N 515 " --> pdb=" O GLY N 511 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA N 522 " --> pdb=" O ALA N 518 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU N 523 " --> pdb=" O VAL N 519 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ILE N 524 " --> pdb=" O GLY N 520 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN N 525 " --> pdb=" O LEU N 521 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TYR N 526 " --> pdb=" O ALA N 522 " (cutoff:3.500A) Processing helix chain 'N' and resid 532 through 542 removed outlier: 3.553A pdb=" N LYS N 538 " --> pdb=" O ASP N 534 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N SER N 542 " --> pdb=" O LYS N 538 " (cutoff:3.500A) Processing helix chain 'N' and resid 544 through 560 removed outlier: 3.501A pdb=" N ARG N 548 " --> pdb=" O GLU N 544 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N PHE N 553 " --> pdb=" O TYR N 549 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ILE N 555 " --> pdb=" O GLY N 551 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N TYR N 559 " --> pdb=" O ILE N 555 " (cutoff:3.500A) Processing helix chain 'N' and resid 564 through 578 removed outlier: 3.508A pdb=" N VAL N 568 " --> pdb=" O ASN N 564 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N VAL N 576 " --> pdb=" O LEU N 572 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASP N 578 " --> pdb=" O VAL N 574 " (cutoff:3.500A) Processing helix chain 'N' and resid 580 through 596 removed outlier: 3.745A pdb=" N ARG N 584 " --> pdb=" O ASN N 580 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL N 588 " --> pdb=" O ARG N 584 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N GLY N 592 " --> pdb=" O VAL N 588 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N PHE N 593 " --> pdb=" O ILE N 589 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N VAL N 594 " --> pdb=" O ALA N 590 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU N 596 " --> pdb=" O GLY N 592 " (cutoff:3.500A) Processing helix chain 'N' and resid 598 through 612 removed outlier: 5.651A pdb=" N VAL N 602 " --> pdb=" O ASP N 598 " (cutoff:3.500A) Proline residue: N 603 - end of helix removed outlier: 3.510A pdb=" N VAL N 606 " --> pdb=" O VAL N 602 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N LEU N 608 " --> pdb=" O ARG N 604 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N LEU N 609 " --> pdb=" O ILE N 605 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LYS N 611 " --> pdb=" O GLN N 607 " (cutoff:3.500A) Processing helix chain 'N' and resid 614 through 630 removed outlier: 3.871A pdb=" N ALA N 622 " --> pdb=" O ARG N 618 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N PHE N 623 " --> pdb=" O CYS N 619 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA N 624 " --> pdb=" O GLY N 620 " (cutoff:3.500A) Processing helix chain 'N' and resid 634 through 647 removed outlier: 3.763A pdb=" N ILE N 638 " --> pdb=" O LEU N 634 " (cutoff:3.500A) Proline residue: N 643 - end of helix removed outlier: 3.997A pdb=" N LYS N 646 " --> pdb=" O ASP N 642 " (cutoff:3.500A) Processing helix chain 'N' and resid 649 through 665 removed outlier: 3.896A pdb=" N ILE N 658 " --> pdb=" O GLN N 654 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N SER N 661 " --> pdb=" O MET N 657 " (cutoff:3.500A) Processing helix chain 'N' and resid 668 through 673 Proline residue: N 673 - end of helix Processing helix chain 'N' and resid 674 through 689 removed outlier: 3.942A pdb=" N LYS N 680 " --> pdb=" O ALA N 676 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N PHE N 682 " --> pdb=" O ILE N 678 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N LYS N 689 " --> pdb=" O VAL N 685 " (cutoff:3.500A) Processing helix chain 'N' and resid 692 through 708 removed outlier: 3.565A pdb=" N GLY N 704 " --> pdb=" O CYS N 700 " (cutoff:3.500A) Processing helix chain 'N' and resid 726 through 739 removed outlier: 4.386A pdb=" N VAL N 730 " --> pdb=" O ASP N 726 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL N 731 " --> pdb=" O THR N 727 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU N 733 " --> pdb=" O SER N 729 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN N 738 " --> pdb=" O VAL N 734 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N PHE N 739 " --> pdb=" O MET N 735 " (cutoff:3.500A) Processing helix chain 'N' and resid 748 through 754 removed outlier: 4.831A pdb=" N SER N 752 " --> pdb=" O PHE N 748 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N PHE N 753 " --> pdb=" O LEU N 749 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N THR N 754 " --> pdb=" O SER N 750 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 748 through 754' Processing helix chain 'N' and resid 792 through 811 removed outlier: 4.437A pdb=" N VAL N 796 " --> pdb=" O SER N 792 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL N 803 " --> pdb=" O VAL N 799 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU N 804 " --> pdb=" O ALA N 800 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA N 808 " --> pdb=" O LEU N 804 " (cutoff:3.500A) Processing helix chain 'N' and resid 812 through 826 removed outlier: 4.556A pdb=" N LYS N 816 " --> pdb=" O ALA N 812 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU N 820 " --> pdb=" O LYS N 816 " (cutoff:3.500A) Proline residue: N 823 - end of helix Processing helix chain 'N' and resid 875 through 880 removed outlier: 5.505A pdb=" N ARG N 880 " --> pdb=" O PRO N 876 " (cutoff:3.500A) Processing helix chain 'N' and resid 919 through 925 Processing helix chain 'N' and resid 837 through 842 removed outlier: 6.268A pdb=" N ASN N 842 " --> pdb=" O LYS N 837 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 837 through 842' Processing helix chain 'S' and resid 18 through 45 removed outlier: 3.802A pdb=" N LEU S 34 " --> pdb=" O GLN S 30 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LYS S 36 " --> pdb=" O GLN S 32 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL S 37 " --> pdb=" O GLU S 33 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N SER S 42 " --> pdb=" O LEU S 38 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LYS S 43 " --> pdb=" O ASN S 39 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N THR S 44 " --> pdb=" O GLU S 40 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N THR S 45 " --> pdb=" O ILE S 41 " (cutoff:3.500A) Processing helix chain 'S' and resid 46 through 69 Proline residue: S 50 - end of helix removed outlier: 3.599A pdb=" N ILE S 53 " --> pdb=" O ASP S 49 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N TRP S 54 " --> pdb=" O PRO S 50 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ASP S 59 " --> pdb=" O ARG S 55 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU S 60 " --> pdb=" O SER S 56 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER S 62 " --> pdb=" O LYS S 58 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LEU S 63 " --> pdb=" O ASP S 59 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N LEU S 68 " --> pdb=" O ARG S 64 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N LEU S 69 " --> pdb=" O ASN S 65 " (cutoff:3.500A) Processing helix chain 'S' and resid 70 through 81 removed outlier: 4.283A pdb=" N LEU S 74 " --> pdb=" O ASN S 70 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N CYS S 75 " --> pdb=" O ALA S 71 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N PHE S 76 " --> pdb=" O GLU S 72 " (cutoff:3.500A) removed outlier: 5.397A pdb=" N LEU S 81 " --> pdb=" O THR S 77 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 97 removed outlier: 4.640A pdb=" N PHE S 88 " --> pdb=" O ASP S 84 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N LEU S 92 " --> pdb=" O PHE S 88 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU S 93 " --> pdb=" O LYS S 89 " (cutoff:3.500A) Processing helix chain 'S' and resid 99 through 104 removed outlier: 3.570A pdb=" N SER S 103 " --> pdb=" O ASN S 99 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL S 104 " --> pdb=" O HIS S 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 99 through 104' Processing helix chain 'S' and resid 119 through 126 removed outlier: 3.621A pdb=" N THR S 123 " --> pdb=" O TYR S 119 " (cutoff:3.500A) Processing helix chain 'S' and resid 131 through 150 removed outlier: 3.594A pdb=" N LEU S 140 " --> pdb=" O CYS S 136 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU S 141 " --> pdb=" O PHE S 137 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL S 142 " --> pdb=" O MET S 138 " (cutoff:3.500A) Processing helix chain 'S' and resid 152 through 170 removed outlier: 5.599A pdb=" N VAL S 156 " --> pdb=" O LEU S 152 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE S 164 " --> pdb=" O ARG S 160 " (cutoff:3.500A) Proline residue: S 165 - end of helix removed outlier: 3.879A pdb=" N LEU S 168 " --> pdb=" O ILE S 164 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR S 170 " --> pdb=" O ASN S 166 " (cutoff:3.500A) Processing helix chain 'S' and resid 178 through 198 removed outlier: 4.455A pdb=" N LYS S 182 " --> pdb=" O LEU S 178 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N LEU S 183 " --> pdb=" O ILE S 179 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N PHE S 185 " --> pdb=" O ALA S 181 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR S 186 " --> pdb=" O LYS S 182 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE S 187 " --> pdb=" O LEU S 183 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N SER S 198 " --> pdb=" O LEU S 194 " (cutoff:3.500A) Processing helix chain 'S' and resid 200 through 225 removed outlier: 3.708A pdb=" N ASN S 205 " --> pdb=" O ILE S 201 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ILE S 208 " --> pdb=" O ASP S 204 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE S 209 " --> pdb=" O ASN S 205 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N MET S 214 " --> pdb=" O LEU S 210 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LYS S 219 " --> pdb=" O MET S 215 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE S 220 " --> pdb=" O LYS S 216 " (cutoff:3.500A) Processing helix chain 'S' and resid 226 through 245 removed outlier: 3.646A pdb=" N LYS S 230 " --> pdb=" O ASP S 226 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP S 240 " --> pdb=" O LEU S 236 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N PHE S 241 " --> pdb=" O ILE S 237 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU S 242 " --> pdb=" O LEU S 238 " (cutoff:3.500A) Processing helix chain 'S' and resid 246 through 256 removed outlier: 4.073A pdb=" N ALA S 250 " --> pdb=" O GLU S 246 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ASP S 252 " --> pdb=" O ASP S 248 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LYS S 256 " --> pdb=" O ASP S 252 " (cutoff:3.500A) Processing helix chain 'S' and resid 265 through 284 removed outlier: 3.743A pdb=" N ARG S 271 " --> pdb=" O SER S 267 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N TYR S 275 " --> pdb=" O ARG S 271 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS S 278 " --> pdb=" O PHE S 274 " (cutoff:3.500A) Processing helix chain 'S' and resid 285 through 300 removed outlier: 4.005A pdb=" N ALA S 289 " --> pdb=" O ASP S 285 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ILE S 294 " --> pdb=" O ASN S 290 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE S 297 " --> pdb=" O ILE S 293 " (cutoff:3.500A) Processing helix chain 'S' and resid 303 through 325 removed outlier: 6.628A pdb=" N LEU S 307 " --> pdb=" O ASN S 303 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N GLY S 308 " --> pdb=" O SER S 304 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N PHE S 309 " --> pdb=" O LYS S 305 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N CYS S 318 " --> pdb=" O ASN S 314 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N CYS S 319 " --> pdb=" O LYS S 315 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLY S 325 " --> pdb=" O GLN S 321 " (cutoff:3.500A) Processing helix chain 'S' and resid 329 through 337 removed outlier: 4.155A pdb=" N PHE S 333 " --> pdb=" O GLU S 329 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N HIS S 334 " --> pdb=" O LEU S 330 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER S 336 " --> pdb=" O PHE S 332 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ASN S 337 " --> pdb=" O PHE S 333 " (cutoff:3.500A) Processing helix chain 'S' and resid 342 through 355 removed outlier: 3.928A pdb=" N GLY S 355 " --> pdb=" O ALA S 351 " (cutoff:3.500A) Processing helix chain 'S' and resid 356 through 368 removed outlier: 4.159A pdb=" N PHE S 360 " --> pdb=" O ASP S 356 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR S 365 " --> pdb=" O THR S 361 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS S 368 " --> pdb=" O ILE S 364 " (cutoff:3.500A) Processing helix chain 'S' and resid 369 through 375 Processing helix chain 'S' and resid 381 through 398 removed outlier: 3.680A pdb=" N SER S 385 " --> pdb=" O VAL S 381 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL S 387 " --> pdb=" O LEU S 383 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N ILE S 388 " --> pdb=" O ARG S 384 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYS S 389 " --> pdb=" O SER S 385 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ARG S 393 " --> pdb=" O LYS S 389 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE S 394 " --> pdb=" O THR S 390 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ILE S 395 " --> pdb=" O GLY S 391 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU S 397 " --> pdb=" O ARG S 393 " (cutoff:3.500A) Processing helix chain 'S' and resid 403 through 412 removed outlier: 3.658A pdb=" N ILE S 407 " --> pdb=" O SER S 403 " (cutoff:3.500A) Processing helix chain 'S' and resid 415 through 430 removed outlier: 3.532A pdb=" N VAL S 419 " --> pdb=" O SER S 415 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU S 420 " --> pdb=" O GLU S 416 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG S 425 " --> pdb=" O TYR S 421 " (cutoff:3.500A) Processing helix chain 'S' and resid 450 through 489 removed outlier: 4.833A pdb=" N SER S 454 " --> pdb=" O ASN S 450 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N GLU S 455 " --> pdb=" O ILE S 451 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N ASP S 456 " --> pdb=" O TYR S 452 " (cutoff:3.500A) Proline residue: S 457 - end of helix removed outlier: 3.613A pdb=" N VAL S 460 " --> pdb=" O ASP S 456 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU S 463 " --> pdb=" O GLN S 459 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG S 464 " --> pdb=" O VAL S 460 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N PHE S 467 " --> pdb=" O GLU S 463 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP S 473 " --> pdb=" O ASN S 469 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU S 476 " --> pdb=" O HIS S 472 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL S 477 " --> pdb=" O ASP S 473 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ARG S 480 " --> pdb=" O LEU S 476 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TYR S 481 " --> pdb=" O VAL S 477 " (cutoff:3.500A) Proline residue: S 482 - end of helix Processing helix chain 'S' and resid 105 through 110 removed outlier: 7.589A pdb=" N LEU S 110 " --> pdb=" O PRO S 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 105 through 110' Processing helix chain 'P' and resid 3 through 21 removed outlier: 4.956A pdb=" N ILE P 7 " --> pdb=" O ARG P 3 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS P 8 " --> pdb=" O ASP P 4 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR P 13 " --> pdb=" O ALA P 9 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU P 17 " --> pdb=" O TYR P 13 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLU P 19 " --> pdb=" O GLN P 15 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLU P 20 " --> pdb=" O ILE P 16 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE P 21 " --> pdb=" O LEU P 17 " (cutoff:3.500A) Processing helix chain 'P' and resid 22 through 31 removed outlier: 3.946A pdb=" N GLN P 29 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASN P 30 " --> pdb=" O SER P 26 " (cutoff:3.500A) Processing helix chain 'P' and resid 32 through 44 removed outlier: 3.579A pdb=" N LEU P 36 " --> pdb=" O CYS P 32 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLN P 38 " --> pdb=" O SER P 34 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N LEU P 39 " --> pdb=" O ALA P 35 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LEU P 42 " --> pdb=" O GLN P 38 " (cutoff:3.500A) Processing helix chain 'P' and resid 49 through 55 Processing helix chain 'P' and resid 56 through 69 removed outlier: 4.094A pdb=" N ALA P 60 " --> pdb=" O LYS P 56 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N VAL P 63 " --> pdb=" O LEU P 59 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ASP P 64 " --> pdb=" O ALA P 60 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER P 68 " --> pdb=" O ASP P 64 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ARG P 69 " --> pdb=" O LEU P 65 " (cutoff:3.500A) Processing helix chain 'P' and resid 70 through 86 removed outlier: 4.597A pdb=" N ASP P 74 " --> pdb=" O ASN P 70 " (cutoff:3.500A) Processing helix chain 'P' and resid 89 through 108 removed outlier: 6.185A pdb=" N ILE P 93 " --> pdb=" O LEU P 89 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N GLN P 94 " --> pdb=" O LYS P 90 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N MET P 96 " --> pdb=" O SER P 92 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE P 97 " --> pdb=" O ILE P 93 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL P 100 " --> pdb=" O MET P 96 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N MET P 101 " --> pdb=" O ILE P 97 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLU P 102 " --> pdb=" O GLN P 98 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LYS P 108 " --> pdb=" O LEU P 104 " (cutoff:3.500A) Processing helix chain 'P' and resid 110 through 129 removed outlier: 3.554A pdb=" N ILE P 116 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ILE P 119 " --> pdb=" O ARG P 115 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N VAL P 124 " --> pdb=" O GLU P 120 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N VAL P 125 " --> pdb=" O THR P 121 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLU P 127 " --> pdb=" O ARG P 123 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N LYS P 129 " --> pdb=" O VAL P 125 " (cutoff:3.500A) Processing helix chain 'P' and resid 131 through 149 removed outlier: 3.516A pdb=" N GLU P 135 " --> pdb=" O PHE P 131 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ALA P 137 " --> pdb=" O GLU P 133 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ARG P 138 " --> pdb=" O VAL P 134 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL P 139 " --> pdb=" O GLU P 135 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ASP P 142 " --> pdb=" O ARG P 138 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE P 146 " --> pdb=" O ASP P 142 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N GLU P 149 " --> pdb=" O GLU P 145 " (cutoff:3.500A) Processing helix chain 'P' and resid 152 through 164 removed outlier: 3.660A pdb=" N ASP P 158 " --> pdb=" O ASP P 154 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU P 160 " --> pdb=" O ALA P 156 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU P 163 " --> pdb=" O ILE P 159 " (cutoff:3.500A) Processing helix chain 'P' and resid 172 through 191 removed outlier: 3.610A pdb=" N GLN P 178 " --> pdb=" O SER P 174 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N PHE P 179 " --> pdb=" O GLU P 175 " (cutoff:3.500A) Processing helix chain 'P' and resid 192 through 204 removed outlier: 3.532A pdb=" N ALA P 196 " --> pdb=" O ASP P 192 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N VAL P 198 " --> pdb=" O SER P 194 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ARG P 201 " --> pdb=" O THR P 197 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ILE P 203 " --> pdb=" O LEU P 199 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LEU P 204 " --> pdb=" O SER P 200 " (cutoff:3.500A) Processing helix chain 'P' and resid 205 through 210 removed outlier: 4.699A pdb=" N LYS P 209 " --> pdb=" O LYS P 205 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N ASN P 210 " --> pdb=" O LYS P 206 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 205 through 210' Processing helix chain 'P' and resid 211 through 232 removed outlier: 4.961A pdb=" N SER P 215 " --> pdb=" O PRO P 211 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N LEU P 216 " --> pdb=" O LYS P 212 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU P 219 " --> pdb=" O SER P 215 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N VAL P 225 " --> pdb=" O TYR P 221 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N LYS P 226 " --> pdb=" O ASN P 222 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE P 227 " --> pdb=" O LEU P 223 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS P 231 " --> pdb=" O ILE P 227 " (cutoff:3.500A) Processing helix chain 'P' and resid 233 through 248 removed outlier: 4.191A pdb=" N VAL P 237 " --> pdb=" O GLU P 233 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA P 238 " --> pdb=" O TYR P 234 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLN P 239 " --> pdb=" O LEU P 235 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N TYR P 240 " --> pdb=" O GLU P 236 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE P 244 " --> pdb=" O TYR P 240 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N ASP P 248 " --> pdb=" O ILE P 244 " (cutoff:3.500A) Processing helix chain 'P' and resid 249 through 254 removed outlier: 5.378A pdb=" N GLU P 254 " --> pdb=" O ILE P 250 " (cutoff:3.500A) Processing helix chain 'P' and resid 255 through 272 Proline residue: P 259 - end of helix removed outlier: 3.636A pdb=" N HIS P 263 " --> pdb=" O PRO P 259 " (cutoff:3.500A) Proline residue: P 272 - end of helix Processing helix chain 'P' and resid 274 through 288 removed outlier: 4.744A pdb=" N ASN P 278 " --> pdb=" O GLY P 274 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ASP P 279 " --> pdb=" O ASN P 275 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ILE P 284 " --> pdb=" O LEU P 280 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ASN P 288 " --> pdb=" O ILE P 284 " (cutoff:3.500A) Processing helix chain 'P' and resid 289 through 294 removed outlier: 4.368A pdb=" N LEU P 293 " --> pdb=" O ASN P 289 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N GLU P 294 " --> pdb=" O LEU P 290 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 289 through 294' Processing helix chain 'P' and resid 295 through 305 removed outlier: 3.571A pdb=" N LEU P 299 " --> pdb=" O SER P 295 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LYS P 301 " --> pdb=" O GLU P 297 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LEU P 302 " --> pdb=" O SER P 298 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N PHE P 303 " --> pdb=" O LEU P 299 " (cutoff:3.500A) Processing helix chain 'P' and resid 310 through 323 removed outlier: 3.603A pdb=" N VAL P 314 " --> pdb=" O ARG P 310 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS P 316 " --> pdb=" O PRO P 312 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLU P 319 " --> pdb=" O GLN P 315 " (cutoff:3.500A) Proline residue: P 320 - end of helix removed outlier: 3.653A pdb=" N ASN P 323 " --> pdb=" O GLU P 319 " (cutoff:3.500A) Processing helix chain 'P' and resid 332 through 357 removed outlier: 4.968A pdb=" N HIS P 336 " --> pdb=" O GLU P 332 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N HIS P 337 " --> pdb=" O ALA P 333 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N TRP P 338 " --> pdb=" O ASN P 334 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N GLU P 339 " --> pdb=" O LYS P 335 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N ASP P 340 " --> pdb=" O HIS P 336 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG P 344 " --> pdb=" O ASP P 340 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU P 355 " --> pdb=" O ARG P 351 " (cutoff:3.500A) Processing helix chain 'P' and resid 361 through 370 removed outlier: 4.196A pdb=" N GLU P 367 " --> pdb=" O LEU P 363 " (cutoff:3.500A) Processing helix chain 'P' and resid 372 through 387 removed outlier: 3.863A pdb=" N LEU P 383 " --> pdb=" O TYR P 379 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASN P 385 " --> pdb=" O SER P 381 " (cutoff:3.500A) Processing helix chain 'P' and resid 407 through 440 removed outlier: 3.635A pdb=" N LEU P 411 " --> pdb=" O ASN P 407 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU P 412 " --> pdb=" O SER P 408 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU P 414 " --> pdb=" O GLN P 410 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N TRP P 415 " --> pdb=" O LEU P 411 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N HIS P 431 " --> pdb=" O GLU P 427 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N THR P 434 " --> pdb=" O GLY P 430 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1 through 18 removed outlier: 3.712A pdb=" N VAL Q 15 " --> pdb=" O ALA Q 11 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN Q 16 " --> pdb=" O ARG Q 12 " (cutoff:3.500A) Processing helix chain 'Q' and resid 19 through 39 removed outlier: 4.152A pdb=" N ALA Q 23 " --> pdb=" O GLN Q 19 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ASP Q 32 " --> pdb=" O LEU Q 28 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER Q 36 " --> pdb=" O ASP Q 32 " (cutoff:3.500A) Processing helix chain 'Q' and resid 51 through 64 removed outlier: 3.772A pdb=" N GLU Q 55 " --> pdb=" O ARG Q 51 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ILE Q 58 " --> pdb=" O GLN Q 54 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU Q 59 " --> pdb=" O GLU Q 55 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU Q 61 " --> pdb=" O SER Q 57 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N GLY Q 62 " --> pdb=" O ILE Q 58 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N GLN Q 63 " --> pdb=" O LEU Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 71 through 88 removed outlier: 3.820A pdb=" N ARG Q 75 " --> pdb=" O LYS Q 71 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE Q 78 " --> pdb=" O LEU Q 74 " (cutoff:3.500A) Proline residue: Q 79 - end of helix removed outlier: 4.823A pdb=" N THR Q 82 " --> pdb=" O ILE Q 78 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N GLU Q 83 " --> pdb=" O PRO Q 79 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N TYR Q 84 " --> pdb=" O HIS Q 80 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N MET Q 85 " --> pdb=" O SER Q 81 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N MET Q 86 " --> pdb=" O THR Q 82 " (cutoff:3.500A) Processing helix chain 'Q' and resid 90 through 108 removed outlier: 4.304A pdb=" N VAL Q 94 " --> pdb=" O LYS Q 90 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N LYS Q 95 " --> pdb=" O SER Q 91 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLU Q 105 " --> pdb=" O ILE Q 101 " (cutoff:3.500A) Proline residue: Q 108 - end of helix Processing helix chain 'Q' and resid 110 through 128 removed outlier: 3.912A pdb=" N GLN Q 114 " --> pdb=" O SER Q 110 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE Q 115 " --> pdb=" O LEU Q 111 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N PHE Q 116 " --> pdb=" O ASP Q 112 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N VAL Q 117 " --> pdb=" O ASP Q 113 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLU Q 128 " --> pdb=" O PHE Q 124 " (cutoff:3.500A) Processing helix chain 'Q' and resid 130 through 149 removed outlier: 3.710A pdb=" N LYS Q 134 " --> pdb=" O ARG Q 130 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N SER Q 136 " --> pdb=" O PHE Q 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N LEU Q 137 " --> pdb=" O LEU Q 133 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N THR Q 143 " --> pdb=" O ILE Q 139 " (cutoff:3.500A) Processing helix chain 'Q' and resid 150 through 167 removed outlier: 4.128A pdb=" N SER Q 154 " --> pdb=" O GLN Q 150 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LEU Q 157 " --> pdb=" O ASP Q 153 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASP Q 160 " --> pdb=" O ALA Q 156 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LYS Q 167 " --> pdb=" O ARG Q 163 " (cutoff:3.500A) Processing helix chain 'Q' and resid 171 through 189 removed outlier: 4.660A pdb=" N VAL Q 175 " --> pdb=" O LYS Q 171 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP Q 176 " --> pdb=" O PRO Q 172 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL Q 177 " --> pdb=" O SER Q 173 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LYS Q 183 " --> pdb=" O LEU Q 179 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LYS Q 187 " --> pdb=" O LYS Q 183 " (cutoff:3.500A) Processing helix chain 'Q' and resid 190 through 206 removed outlier: 3.693A pdb=" N LYS Q 195 " --> pdb=" O LEU Q 191 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N ASN Q 206 " --> pdb=" O ARG Q 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 211 through 230 removed outlier: 3.695A pdb=" N CYS Q 227 " --> pdb=" O GLY Q 223 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU Q 228 " --> pdb=" O ILE Q 224 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP Q 229 " --> pdb=" O LEU Q 225 " (cutoff:3.500A) Processing helix chain 'Q' and resid 231 through 250 removed outlier: 3.643A pdb=" N ALA Q 235 " --> pdb=" O ASP Q 231 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N THR Q 250 " --> pdb=" O TYR Q 246 " (cutoff:3.500A) Processing helix chain 'Q' and resid 253 through 273 removed outlier: 3.942A pdb=" N LYS Q 257 " --> pdb=" O ASN Q 253 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLN Q 260 " --> pdb=" O GLU Q 256 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU Q 266 " --> pdb=" O LEU Q 262 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LYS Q 269 " --> pdb=" O MET Q 265 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU Q 272 " --> pdb=" O SER Q 268 " (cutoff:3.500A) Processing helix chain 'Q' and resid 274 through 283 removed outlier: 3.633A pdb=" N VAL Q 278 " --> pdb=" O LEU Q 274 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ASN Q 283 " --> pdb=" O LYS Q 279 " (cutoff:3.500A) Processing helix chain 'Q' and resid 293 through 309 removed outlier: 3.696A pdb=" N ASP Q 297 " --> pdb=" O SER Q 293 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS Q 300 " --> pdb=" O ILE Q 296 " (cutoff:3.500A) Processing helix chain 'Q' and resid 310 through 322 removed outlier: 3.584A pdb=" N PHE Q 314 " --> pdb=" O SER Q 310 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N THR Q 316 " --> pdb=" O LEU Q 312 " (cutoff:3.500A) Processing helix chain 'Q' and resid 323 through 329 removed outlier: 3.801A pdb=" N ASP Q 328 " --> pdb=" O GLU Q 324 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N GLU Q 329 " --> pdb=" O LEU Q 325 " (cutoff:3.500A) Processing helix chain 'Q' and resid 330 through 352 removed outlier: 3.656A pdb=" N ASN Q 336 " --> pdb=" O ARG Q 332 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA Q 337 " --> pdb=" O SER Q 333 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N LYS Q 349 " --> pdb=" O SER Q 345 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ILE Q 350 " --> pdb=" O ASN Q 346 " (cutoff:3.500A) Processing helix chain 'Q' and resid 358 through 367 Processing helix chain 'Q' and resid 369 through 384 removed outlier: 3.550A pdb=" N LEU Q 382 " --> pdb=" O SER Q 378 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP Q 383 " --> pdb=" O GLN Q 379 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LYS Q 384 " --> pdb=" O MET Q 380 " (cutoff:3.500A) Processing helix chain 'Q' and resid 406 through 434 removed outlier: 4.006A pdb=" N SER Q 411 " --> pdb=" O ALA Q 407 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLU Q 414 " --> pdb=" O ASP Q 410 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LYS Q 421 " --> pdb=" O GLY Q 417 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N VAL Q 422 " --> pdb=" O GLN Q 418 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL Q 423 " --> pdb=" O LEU Q 419 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ASP Q 424 " --> pdb=" O ASN Q 420 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LEU Q 433 " --> pdb=" O LYS Q 429 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N TYR Q 434 " --> pdb=" O ALA Q 430 " (cutoff:3.500A) Processing helix chain 'Q' and resid 41 through 46 removed outlier: 5.934A pdb=" N VAL Q 46 " --> pdb=" O ALA Q 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 41 through 46' Processing helix chain 'R' and resid 22 through 35 removed outlier: 3.741A pdb=" N LEU R 32 " --> pdb=" O GLU R 28 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N LEU R 33 " --> pdb=" O LYS R 29 " (cutoff:3.500A) Processing helix chain 'R' and resid 39 through 58 removed outlier: 3.583A pdb=" N GLU R 48 " --> pdb=" O LYS R 44 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE R 49 " --> pdb=" O GLU R 45 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS R 53 " --> pdb=" O PHE R 49 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE R 54 " --> pdb=" O VAL R 50 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS R 55 " --> pdb=" O LEU R 51 " (cutoff:3.500A) Processing helix chain 'R' and resid 59 through 71 removed outlier: 3.862A pdb=" N GLU R 68 " --> pdb=" O LYS R 64 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU R 69 " --> pdb=" O TYR R 65 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU R 71 " --> pdb=" O CYS R 67 " (cutoff:3.500A) Processing helix chain 'R' and resid 95 through 123 removed outlier: 3.530A pdb=" N ASN R 114 " --> pdb=" O ILE R 110 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLU R 115 " --> pdb=" O LYS R 111 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N LYS R 116 " --> pdb=" O GLU R 112 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU R 122 " --> pdb=" O GLN R 118 " (cutoff:3.500A) Processing helix chain 'R' and resid 127 through 145 removed outlier: 3.772A pdb=" N ALA R 131 " --> pdb=" O GLU R 127 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLN R 132 " --> pdb=" O LEU R 128 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA R 142 " --> pdb=" O GLY R 138 " (cutoff:3.500A) Processing helix chain 'R' and resid 146 through 161 removed outlier: 4.014A pdb=" N ALA R 150 " --> pdb=" O ASP R 146 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS R 152 " --> pdb=" O ASP R 148 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU R 158 " --> pdb=" O LEU R 154 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ALA R 161 " --> pdb=" O SER R 157 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 182 removed outlier: 3.921A pdb=" N LEU R 177 " --> pdb=" O THR R 173 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N GLY R 178 " --> pdb=" O ILE R 174 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N PHE R 179 " --> pdb=" O ALA R 175 " (cutoff:3.500A) Processing helix chain 'R' and resid 183 through 202 removed outlier: 4.070A pdb=" N VAL R 187 " --> pdb=" O ASP R 183 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU R 189 " --> pdb=" O LEU R 185 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LYS R 190 " --> pdb=" O TYR R 186 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU R 191 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLU R 192 " --> pdb=" O LYS R 188 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ALA R 193 " --> pdb=" O GLU R 189 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N GLU R 199 " --> pdb=" O ASN R 195 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LYS R 200 " --> pdb=" O SER R 196 " (cutoff:3.500A) Processing helix chain 'R' and resid 204 through 222 removed outlier: 4.024A pdb=" N ASN R 208 " --> pdb=" O TRP R 204 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ARG R 209 " --> pdb=" O GLU R 205 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ARG R 222 " --> pdb=" O CYS R 218 " (cutoff:3.500A) Processing helix chain 'R' and resid 224 through 238 removed outlier: 4.576A pdb=" N LYS R 229 " --> pdb=" O LYS R 225 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA R 236 " --> pdb=" O VAL R 232 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N THR R 237 " --> pdb=" O ASP R 233 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N PHE R 238 " --> pdb=" O SER R 234 " (cutoff:3.500A) Processing helix chain 'R' and resid 245 through 261 removed outlier: 3.704A pdb=" N ILE R 249 " --> pdb=" O SER R 245 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL R 255 " --> pdb=" O THR R 251 " (cutoff:3.500A) Processing helix chain 'R' and resid 262 through 269 removed outlier: 3.968A pdb=" N LYS R 267 " --> pdb=" O ARG R 263 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N SER R 268 " --> pdb=" O THR R 264 " (cutoff:3.500A) Processing helix chain 'R' and resid 273 through 280 removed outlier: 5.163A pdb=" N LEU R 279 " --> pdb=" O GLU R 275 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE R 280 " --> pdb=" O LEU R 276 " (cutoff:3.500A) Processing helix chain 'R' and resid 283 through 299 removed outlier: 3.668A pdb=" N LEU R 292 " --> pdb=" O SER R 288 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N SER R 295 " --> pdb=" O SER R 291 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N TYR R 297 " --> pdb=" O THR R 293 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SER R 299 " --> pdb=" O SER R 295 " (cutoff:3.500A) Processing helix chain 'R' and resid 301 through 315 removed outlier: 4.044A pdb=" N PHE R 305 " --> pdb=" O TYR R 301 " (cutoff:3.500A) Proline residue: R 306 - end of helix removed outlier: 3.662A pdb=" N GLU R 310 " --> pdb=" O PRO R 306 " (cutoff:3.500A) Processing helix chain 'R' and resid 319 through 326 removed outlier: 4.339A pdb=" N ARG R 324 " --> pdb=" O LYS R 320 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N HIS R 325 " --> pdb=" O TYR R 321 " (cutoff:3.500A) Processing helix chain 'R' and resid 327 through 345 removed outlier: 3.851A pdb=" N GLU R 343 " --> pdb=" O ALA R 339 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N SER R 344 " --> pdb=" O GLN R 340 " (cutoff:3.500A) Processing helix chain 'R' and resid 349 through 358 removed outlier: 3.506A pdb=" N MET R 353 " --> pdb=" O SER R 349 " (cutoff:3.500A) Processing helix chain 'R' and resid 360 through 375 removed outlier: 3.595A pdb=" N LEU R 364 " --> pdb=" O SER R 360 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ASN R 366 " --> pdb=" O ALA R 362 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N PHE R 371 " --> pdb=" O ASP R 367 " (cutoff:3.500A) Proline residue: R 373 - end of helix Processing helix chain 'R' and resid 395 through 424 removed outlier: 3.543A pdb=" N THR R 424 " --> pdb=" O ALA R 420 " (cutoff:3.500A) Processing helix chain 'U' and resid 11 through 25 removed outlier: 3.522A pdb=" N LEU U 15 " --> pdb=" O ALA U 11 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU U 19 " --> pdb=" O LEU U 15 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLU U 23 " --> pdb=" O LEU U 19 " (cutoff:3.500A) Processing helix chain 'U' and resid 69 through 84 removed outlier: 4.528A pdb=" N ILE U 73 " --> pdb=" O ASP U 69 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N GLU U 74 " --> pdb=" O HIS U 70 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ASN U 75 " --> pdb=" O ASN U 71 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LYS U 82 " --> pdb=" O GLU U 78 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE U 83 " --> pdb=" O MET U 79 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ASN U 84 " --> pdb=" O CYS U 80 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 112 removed outlier: 4.742A pdb=" N LEU U 104 " --> pdb=" O ARG U 100 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N LYS U 105 " --> pdb=" O ALA U 101 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ILE U 106 " --> pdb=" O SER U 102 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASN U 107 " --> pdb=" O ASP U 103 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU U 109 " --> pdb=" O LYS U 105 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N LYS U 112 " --> pdb=" O GLU U 108 " (cutoff:3.500A) Processing helix chain 'U' and resid 164 through 176 removed outlier: 4.038A pdb=" N ILE U 169 " --> pdb=" O GLU U 165 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N GLY U 170 " --> pdb=" O ALA U 166 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL U 171 " --> pdb=" O GLU U 167 " (cutoff:3.500A) removed outlier: 5.268A pdb=" N ARG U 176 " --> pdb=" O GLU U 172 " (cutoff:3.500A) Processing helix chain 'U' and resid 185 through 217 removed outlier: 3.607A pdb=" N THR U 191 " --> pdb=" O SER U 187 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN U 193 " --> pdb=" O ARG U 189 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU U 200 " --> pdb=" O SER U 196 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ILE U 215 " --> pdb=" O LEU U 211 " (cutoff:3.500A) Processing helix chain 'U' and resid 222 through 236 removed outlier: 3.756A pdb=" N ASP U 231 " --> pdb=" O GLY U 227 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL U 232 " --> pdb=" O LYS U 228 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N PHE U 233 " --> pdb=" O LEU U 229 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASN U 234 " --> pdb=" O GLN U 230 " (cutoff:3.500A) Processing helix chain 'U' and resid 241 through 304 removed outlier: 3.983A pdb=" N ASP U 245 " --> pdb=" O THR U 241 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL U 249 " --> pdb=" O ASP U 245 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VAL U 267 " --> pdb=" O LYS U 263 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU U 272 " --> pdb=" O LYS U 268 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N MET U 274 " --> pdb=" O ASN U 270 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU U 281 " --> pdb=" O TYR U 277 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N PHE U 288 " --> pdb=" O SER U 284 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LEU U 291 " --> pdb=" O ALA U 287 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ILE U 296 " --> pdb=" O ILE U 292 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN U 297 " --> pdb=" O GLU U 293 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE U 301 " --> pdb=" O GLN U 297 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLN U 304 " --> pdb=" O LYS U 300 " (cutoff:3.500A) Processing helix chain 'O' and resid 6 through 18 removed outlier: 4.846A pdb=" N ILE O 10 " --> pdb=" O GLU O 6 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU O 14 " --> pdb=" O ILE O 10 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG O 15 " --> pdb=" O LEU O 11 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N MET O 16 " --> pdb=" O SER O 12 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU O 17 " --> pdb=" O THR O 13 " (cutoff:3.500A) Processing helix chain 'O' and resid 19 through 36 removed outlier: 3.974A pdb=" N HIS O 23 " --> pdb=" O ASP O 19 " (cutoff:3.500A) Proline residue: O 24 - end of helix removed outlier: 3.798A pdb=" N GLU O 27 " --> pdb=" O HIS O 23 " (cutoff:3.500A) Processing helix chain 'O' and resid 37 through 53 removed outlier: 4.425A pdb=" N LEU O 41 " --> pdb=" O LEU O 37 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLU O 43 " --> pdb=" O PHE O 39 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHE O 49 " --> pdb=" O LEU O 45 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N ASP O 50 " --> pdb=" O THR O 46 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ASP O 51 " --> pdb=" O LYS O 47 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA O 52 " --> pdb=" O PHE O 48 " (cutoff:3.500A) Processing helix chain 'O' and resid 56 through 69 removed outlier: 3.928A pdb=" N ARG O 60 " --> pdb=" O PRO O 56 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ASN O 64 " --> pdb=" O ARG O 60 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N PHE O 65 " --> pdb=" O LEU O 61 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N SER O 67 " --> pdb=" O ASP O 63 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS O 68 " --> pdb=" O ASN O 64 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N PHE O 69 " --> pdb=" O PHE O 65 " (cutoff:3.500A) Processing helix chain 'O' and resid 74 through 90 removed outlier: 3.803A pdb=" N VAL O 78 " --> pdb=" O ASN O 74 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR O 81 " --> pdb=" O SER O 77 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU O 82 " --> pdb=" O VAL O 78 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ALA O 84 " --> pdb=" O LYS O 80 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER O 85 " --> pdb=" O TYR O 81 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP O 88 " --> pdb=" O ALA O 84 " (cutoff:3.500A) removed outlier: 5.489A pdb=" N LYS O 90 " --> pdb=" O LEU O 86 " (cutoff:3.500A) Processing helix chain 'O' and resid 91 through 113 removed outlier: 3.917A pdb=" N SER O 95 " --> pdb=" O ASP O 91 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN O 105 " --> pdb=" O ASP O 101 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N SER O 111 " --> pdb=" O GLN O 107 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LYS O 112 " --> pdb=" O GLU O 108 " (cutoff:3.500A) Processing helix chain 'O' and resid 122 through 141 removed outlier: 4.848A pdb=" N ILE O 126 " --> pdb=" O HIS O 122 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N LEU O 127 " --> pdb=" O GLY O 123 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LEU O 128 " --> pdb=" O ASP O 124 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ILE O 129 " --> pdb=" O GLY O 125 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASP O 130 " --> pdb=" O ILE O 126 " (cutoff:3.500A) Processing helix chain 'O' and resid 142 through 161 removed outlier: 3.502A pdb=" N ALA O 146 " --> pdb=" O ASP O 142 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASP O 152 " --> pdb=" O ASP O 148 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR O 156 " --> pdb=" O ASP O 152 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LYS O 159 " --> pdb=" O LYS O 155 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LYS O 160 " --> pdb=" O THR O 156 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N ASP O 161 " --> pdb=" O LEU O 157 " (cutoff:3.500A) Processing helix chain 'O' and resid 164 through 183 removed outlier: 4.247A pdb=" N THR O 168 " --> pdb=" O PRO O 164 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN O 169 " --> pdb=" O LEU O 165 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N SER O 173 " --> pdb=" O ASN O 169 " (cutoff:3.500A) Processing helix chain 'O' and resid 184 through 199 removed outlier: 3.574A pdb=" N THR O 198 " --> pdb=" O LEU O 194 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 224 removed outlier: 3.728A pdb=" N ARG O 210 " --> pdb=" O THR O 206 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLN O 211 " --> pdb=" O LEU O 207 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER O 218 " --> pdb=" O ALA O 214 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU O 223 " --> pdb=" O ILE O 219 " (cutoff:3.500A) Processing helix chain 'O' and resid 229 through 237 removed outlier: 3.548A pdb=" N HIS O 236 " --> pdb=" O GLU O 232 " (cutoff:3.500A) Proline residue: O 237 - end of helix Processing helix chain 'O' and resid 238 through 243 removed outlier: 4.521A pdb=" N ILE O 242 " --> pdb=" O ILE O 238 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N VAL O 243 " --> pdb=" O MET O 239 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 238 through 243' Processing helix chain 'O' and resid 246 through 261 removed outlier: 4.330A pdb=" N TRP O 250 " --> pdb=" O SER O 246 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N LEU O 251 " --> pdb=" O ASN O 247 " (cutoff:3.500A) Processing helix chain 'O' and resid 263 through 277 removed outlier: 3.737A pdb=" N SER O 268 " --> pdb=" O ASP O 264 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU O 269 " --> pdb=" O LYS O 265 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N VAL O 272 " --> pdb=" O SER O 268 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N SER O 275 " --> pdb=" O LYS O 271 " (cutoff:3.500A) Processing helix chain 'O' and resid 278 through 284 removed outlier: 4.441A pdb=" N GLN O 282 " --> pdb=" O PRO O 278 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N HIS O 283 " --> pdb=" O ILE O 279 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU O 284 " --> pdb=" O LEU O 280 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 278 through 284' Processing helix chain 'O' and resid 285 through 304 removed outlier: 3.688A pdb=" N CYS O 292 " --> pdb=" O ARG O 288 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE O 297 " --> pdb=" O LEU O 293 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL O 300 " --> pdb=" O LEU O 296 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS O 303 " --> pdb=" O THR O 299 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N ASN O 304 " --> pdb=" O VAL O 300 " (cutoff:3.500A) Processing helix chain 'O' and resid 309 through 318 removed outlier: 4.226A pdb=" N ILE O 313 " --> pdb=" O SER O 309 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS O 315 " --> pdb=" O GLU O 311 " (cutoff:3.500A) Processing helix chain 'O' and resid 320 through 335 removed outlier: 3.569A pdb=" N VAL O 324 " --> pdb=" O PRO O 320 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLU O 325 " --> pdb=" O LYS O 321 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N HIS O 326 " --> pdb=" O ASP O 322 " (cutoff:3.500A) Processing helix chain 'O' and resid 359 through 388 removed outlier: 3.717A pdb=" N VAL O 371 " --> pdb=" O LYS O 367 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU O 372 " --> pdb=" O ASP O 368 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N TRP O 373 " --> pdb=" O ARG O 369 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASP O 375 " --> pdb=" O VAL O 371 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N GLN O 376 " --> pdb=" O GLU O 372 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL O 377 " --> pdb=" O TRP O 373 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS O 382 " --> pdb=" O GLU O 378 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS O 383 " --> pdb=" O LYS O 379 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU O 385 " --> pdb=" O GLY O 381 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N GLY O 388 " --> pdb=" O MET O 384 " (cutoff:3.500A) Processing helix chain 'H' and resid 43 through 70 removed outlier: 5.273A pdb=" N LYS H 48 " --> pdb=" O PRO H 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLN H 51 " --> pdb=" O ALA H 47 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASN H 54 " --> pdb=" O LYS H 50 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE H 63 " --> pdb=" O ILE H 59 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LYS H 64 " --> pdb=" O GLU H 60 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA H 67 " --> pdb=" O ILE H 63 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY H 68 " --> pdb=" O LYS H 64 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL H 69 " --> pdb=" O GLU H 65 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N LYS H 70 " --> pdb=" O LYS H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 90 removed outlier: 3.641A pdb=" N ASP H 83 " --> pdb=" O SER H 79 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ILE H 84 " --> pdb=" O HIS H 80 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ARG H 88 " --> pdb=" O ILE H 84 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 112 Processing helix chain 'H' and resid 164 through 169 removed outlier: 3.650A pdb=" N ILE H 168 " --> pdb=" O SER H 164 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N GLU H 169 " --> pdb=" O PRO H 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 164 through 169' Processing helix chain 'H' and resid 192 through 201 removed outlier: 3.512A pdb=" N THR H 196 " --> pdb=" O ASP H 192 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N MET H 197 " --> pdb=" O PRO H 193 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N MET H 198 " --> pdb=" O SER H 194 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N GLU H 201 " --> pdb=" O MET H 197 " (cutoff:3.500A) Processing helix chain 'H' and resid 207 through 213 removed outlier: 3.733A pdb=" N VAL H 211 " --> pdb=" O THR H 207 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N GLY H 212 " --> pdb=" O TYR H 208 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N GLY H 213 " --> pdb=" O SER H 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 207 through 213' Processing helix chain 'H' and resid 215 through 231 removed outlier: 3.508A pdb=" N VAL H 225 " --> pdb=" O LEU H 221 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LEU H 227 " --> pdb=" O GLU H 223 " (cutoff:3.500A) Proline residue: H 228 - end of helix Processing helix chain 'H' and resid 232 through 239 Processing helix chain 'H' and resid 255 through 268 removed outlier: 3.586A pdb=" N ALA H 264 " --> pdb=" O ALA H 260 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ASP H 268 " --> pdb=" O ALA H 264 " (cutoff:3.500A) Processing helix chain 'H' and resid 275 through 281 removed outlier: 4.042A pdb=" N VAL H 280 " --> pdb=" O GLY H 276 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N GLN H 281 " --> pdb=" O SER H 277 " (cutoff:3.500A) Processing helix chain 'H' and resid 285 through 302 removed outlier: 3.803A pdb=" N ARG H 289 " --> pdb=" O GLY H 285 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL H 291 " --> pdb=" O GLY H 287 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS H 301 " --> pdb=" O MET H 297 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N LYS H 302 " --> pdb=" O ALA H 298 " (cutoff:3.500A) Processing helix chain 'H' and resid 325 through 344 removed outlier: 3.591A pdb=" N LEU H 336 " --> pdb=" O THR H 332 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN H 339 " --> pdb=" O GLU H 335 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE H 343 " --> pdb=" O GLN H 339 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASP H 344 " --> pdb=" O LEU H 340 " (cutoff:3.500A) Processing helix chain 'H' and resid 357 through 362 removed outlier: 4.918A pdb=" N LEU H 361 " --> pdb=" O ARG H 357 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N ASP H 362 " --> pdb=" O PRO H 358 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 357 through 362' Processing helix chain 'H' and resid 367 through 372 removed outlier: 4.918A pdb=" N ILE H 371 " --> pdb=" O ARG H 367 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N ASP H 372 " --> pdb=" O PRO H 368 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 367 through 372' Processing helix chain 'H' and resid 381 through 397 removed outlier: 3.647A pdb=" N ARG H 390 " --> pdb=" O ALA H 386 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE H 391 " --> pdb=" O ASN H 387 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N HIS H 392 " --> pdb=" O ILE H 388 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N SER H 395 " --> pdb=" O ILE H 391 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N MET H 396 " --> pdb=" O HIS H 392 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N SER H 397 " --> pdb=" O SER H 393 " (cutoff:3.500A) Processing helix chain 'H' and resid 403 through 412 removed outlier: 3.879A pdb=" N ILE H 407 " --> pdb=" O ARG H 403 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N SER H 408 " --> pdb=" O TRP H 404 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG H 409 " --> pdb=" O GLU H 405 " (cutoff:3.500A) Proline residue: H 412 - end of helix Processing helix chain 'H' and resid 415 through 434 removed outlier: 4.300A pdb=" N CYS H 423 " --> pdb=" O LEU H 419 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N THR H 424 " --> pdb=" O ARG H 420 " (cutoff:3.500A) Processing helix chain 'H' and resid 439 through 458 removed outlier: 3.803A pdb=" N PHE H 443 " --> pdb=" O THR H 439 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS H 456 " --> pdb=" O SER H 452 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N PHE H 457 " --> pdb=" O GLY H 453 " (cutoff:3.500A) Processing helix chain 'H' and resid 311 through 316 removed outlier: 6.037A pdb=" N GLY H 316 " --> pdb=" O ILE H 311 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 311 through 316' Processing helix chain 'I' and resid 53 through 81 removed outlier: 3.784A pdb=" N LEU I 59 " --> pdb=" O CYS I 55 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N MET I 62 " --> pdb=" O LYS I 58 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N SER I 79 " --> pdb=" O PHE I 75 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU I 80 " --> pdb=" O VAL I 76 " (cutoff:3.500A) Processing helix chain 'I' and resid 89 through 101 removed outlier: 4.359A pdb=" N LYS I 93 " --> pdb=" O GLN I 89 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLN I 95 " --> pdb=" O GLU I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 137 through 142 removed outlier: 3.816A pdb=" N LEU I 141 " --> pdb=" O ASP I 137 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N GLU I 142 " --> pdb=" O LYS I 138 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 137 through 142' Processing helix chain 'I' and resid 165 through 173 removed outlier: 4.333A pdb=" N SER I 169 " --> pdb=" O ASP I 165 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL I 170 " --> pdb=" O PRO I 166 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N MET I 173 " --> pdb=" O SER I 169 " (cutoff:3.500A) Processing helix chain 'I' and resid 180 through 185 removed outlier: 4.010A pdb=" N ILE I 184 " --> pdb=" O SER I 180 " (cutoff:3.500A) removed outlier: 8.130A pdb=" N GLY I 185 " --> pdb=" O TYR I 181 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 180 through 185' Processing helix chain 'I' and resid 187 through 198 Processing helix chain 'I' and resid 199 through 204 Processing helix chain 'I' and resid 205 through 212 Processing helix chain 'I' and resid 228 through 241 removed outlier: 4.145A pdb=" N LEU I 232 " --> pdb=" O GLY I 228 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N SER I 241 " --> pdb=" O ALA I 237 " (cutoff:3.500A) Processing helix chain 'I' and resid 248 through 254 removed outlier: 4.348A pdb=" N LEU I 252 " --> pdb=" O VAL I 248 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ILE I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N GLN I 254 " --> pdb=" O SER I 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 248 through 254' Processing helix chain 'I' and resid 258 through 275 removed outlier: 4.065A pdb=" N ARG I 262 " --> pdb=" O GLY I 258 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ILE I 267 " --> pdb=" O LEU I 263 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N PHE I 268 " --> pdb=" O CYS I 264 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU I 273 " --> pdb=" O LYS I 269 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASN I 274 " --> pdb=" O VAL I 270 " (cutoff:3.500A) Processing helix chain 'I' and resid 283 through 288 removed outlier: 4.692A pdb=" N ILE I 287 " --> pdb=" O GLU I 283 " (cutoff:3.500A) Processing helix chain 'I' and resid 297 through 315 removed outlier: 4.340A pdb=" N GLU I 301 " --> pdb=" O GLY I 297 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLN I 303 " --> pdb=" O GLU I 299 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU I 313 " --> pdb=" O LEU I 309 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ASP I 314 " --> pdb=" O LEU I 310 " (cutoff:3.500A) Processing helix chain 'I' and resid 330 through 335 removed outlier: 4.405A pdb=" N LEU I 334 " --> pdb=" O LYS I 330 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ASP I 335 " --> pdb=" O ILE I 331 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 330 through 335' Processing helix chain 'I' and resid 354 through 370 removed outlier: 3.511A pdb=" N LYS I 360 " --> pdb=" O SER I 356 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N SER I 367 " --> pdb=" O GLY I 363 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LYS I 368 " --> pdb=" O ILE I 364 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N MET I 369 " --> pdb=" O HIS I 365 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ASN I 370 " --> pdb=" O THR I 366 " (cutoff:3.500A) Processing helix chain 'I' and resid 376 through 385 removed outlier: 4.289A pdb=" N LEU I 380 " --> pdb=" O ASN I 376 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N THR I 383 " --> pdb=" O THR I 379 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N ASP I 385 " --> pdb=" O VAL I 381 " (cutoff:3.500A) Processing helix chain 'I' and resid 388 through 407 removed outlier: 3.763A pdb=" N ILE I 392 " --> pdb=" O SER I 388 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR I 397 " --> pdb=" O GLN I 393 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ARG I 407 " --> pdb=" O ALA I 403 " (cutoff:3.500A) Processing helix chain 'I' and resid 412 through 428 removed outlier: 3.644A pdb=" N ARG I 422 " --> pdb=" O GLN I 418 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL I 423 " --> pdb=" O ALA I 419 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASN I 426 " --> pdb=" O ARG I 422 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N VAL I 428 " --> pdb=" O MET I 424 " (cutoff:3.500A) Processing helix chain 'I' and resid 430 through 437 Processing helix chain 'K' and resid 49 through 92 removed outlier: 4.569A pdb=" N LYS K 53 " --> pdb=" O PHE K 49 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS K 56 " --> pdb=" O LYS K 52 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU K 61 " --> pdb=" O GLU K 57 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LYS K 69 " --> pdb=" O GLU K 65 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ASP K 70 " --> pdb=" O ASP K 66 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N HIS K 74 " --> pdb=" O ASP K 70 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LYS K 80 " --> pdb=" O LYS K 76 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLU K 85 " --> pdb=" O ARG K 81 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL K 86 " --> pdb=" O ALA K 82 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILE K 89 " --> pdb=" O GLU K 85 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N VAL K 92 " --> pdb=" O ARG K 88 " (cutoff:3.500A) Processing helix chain 'K' and resid 127 through 132 removed outlier: 5.061A pdb=" N LEU K 131 " --> pdb=" O ASP K 127 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N LYS K 132 " --> pdb=" O ARG K 128 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 127 through 132' Processing helix chain 'K' and resid 170 through 175 removed outlier: 3.542A pdb=" N VAL K 174 " --> pdb=" O THR K 170 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N GLY K 175 " --> pdb=" O TYR K 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 170 through 175' Processing helix chain 'K' and resid 178 through 194 removed outlier: 4.083A pdb=" N GLN K 182 " --> pdb=" O ASP K 178 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLU K 183 " --> pdb=" O MET K 179 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU K 190 " --> pdb=" O GLU K 186 " (cutoff:3.500A) Proline residue: K 191 - end of helix Processing helix chain 'K' and resid 195 through 202 removed outlier: 3.552A pdb=" N GLU K 199 " --> pdb=" O ALA K 195 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE K 201 " --> pdb=" O LEU K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 218 through 230 removed outlier: 3.543A pdb=" N ALA K 225 " --> pdb=" O MET K 221 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ASN K 228 " --> pdb=" O LYS K 224 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER K 229 " --> pdb=" O ALA K 225 " (cutoff:3.500A) Processing helix chain 'K' and resid 238 through 243 removed outlier: 4.687A pdb=" N VAL K 243 " --> pdb=" O GLY K 239 " (cutoff:3.500A) Processing helix chain 'K' and resid 248 through 265 removed outlier: 4.232A pdb=" N ARG K 252 " --> pdb=" O GLY K 248 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N MET K 253 " --> pdb=" O GLU K 249 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N VAL K 254 " --> pdb=" O GLY K 250 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ARG K 255 " --> pdb=" O PRO K 251 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASP K 256 " --> pdb=" O ARG K 252 " (cutoff:3.500A) Processing helix chain 'K' and resid 273 through 278 removed outlier: 5.526A pdb=" N ILE K 277 " --> pdb=" O GLU K 273 " (cutoff:3.500A) Processing helix chain 'K' and resid 288 through 305 removed outlier: 4.230A pdb=" N VAL K 292 " --> pdb=" O SER K 288 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN K 293 " --> pdb=" O ASP K 289 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE K 295 " --> pdb=" O GLU K 291 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU K 296 " --> pdb=" O VAL K 292 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASP K 304 " --> pdb=" O LEU K 300 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLY K 305 " --> pdb=" O THR K 301 " (cutoff:3.500A) Processing helix chain 'K' and resid 320 through 325 removed outlier: 5.873A pdb=" N LEU K 324 " --> pdb=" O ARG K 320 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ASP K 325 " --> pdb=" O ALA K 321 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 320 through 325' Processing helix chain 'K' and resid 330 through 335 removed outlier: 6.267A pdb=" N LEU K 334 " --> pdb=" O ARG K 330 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ASP K 335 " --> pdb=" O PRO K 331 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 330 through 335' Processing helix chain 'K' and resid 345 through 360 removed outlier: 3.724A pdb=" N LEU K 351 " --> pdb=" O ARG K 347 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE K 352 " --> pdb=" O GLU K 348 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N ILE K 356 " --> pdb=" O ILE K 352 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ALA K 357 " --> pdb=" O PHE K 353 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER K 358 " --> pdb=" O GLY K 354 " (cutoff:3.500A) Processing helix chain 'K' and resid 367 through 376 removed outlier: 4.682A pdb=" N LEU K 371 " --> pdb=" O ASP K 367 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE K 372 " --> pdb=" O LEU K 368 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE K 373 " --> pdb=" O ASP K 369 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ARG K 374 " --> pdb=" O SER K 370 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASN K 375 " --> pdb=" O LEU K 371 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N ASP K 376 " --> pdb=" O ILE K 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 367 through 376' Processing helix chain 'K' and resid 379 through 398 removed outlier: 3.572A pdb=" N ALA K 394 " --> pdb=" O ALA K 390 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL K 395 " --> pdb=" O GLY K 391 " (cutoff:3.500A) Processing helix chain 'K' and resid 403 through 415 removed outlier: 4.972A pdb=" N GLN K 414 " --> pdb=" O ALA K 410 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N VAL K 415 " --> pdb=" O TYR K 411 " (cutoff:3.500A) Processing helix chain 'K' and resid 420 through 425 removed outlier: 4.487A pdb=" N PHE K 424 " --> pdb=" O THR K 420 " (cutoff:3.500A) Processing helix chain 'L' and resid 51 through 101 removed outlier: 3.779A pdb=" N LYS L 55 " --> pdb=" O GLU L 51 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN L 59 " --> pdb=" O LYS L 55 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE L 60 " --> pdb=" O ALA L 56 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS L 75 " --> pdb=" O ASP L 71 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN L 76 " --> pdb=" O ASP L 72 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE L 81 " --> pdb=" O ARG L 77 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS L 86 " --> pdb=" O ARG L 82 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N LEU L 87 " --> pdb=" O ASP L 83 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR L 91 " --> pdb=" O LEU L 87 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE L 95 " --> pdb=" O THR L 91 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN L 99 " --> pdb=" O ILE L 95 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER L 100 " --> pdb=" O LYS L 96 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ILE L 101 " --> pdb=" O ALA L 97 " (cutoff:3.500A) Processing helix chain 'L' and resid 136 through 141 removed outlier: 3.847A pdb=" N LEU L 140 " --> pdb=" O ASP L 136 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N LYS L 141 " --> pdb=" O ARG L 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 136 through 141' Processing helix chain 'L' and resid 165 through 174 removed outlier: 4.024A pdb=" N MET L 170 " --> pdb=" O LEU L 166 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHE L 173 " --> pdb=" O ASN L 169 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N GLU L 174 " --> pdb=" O MET L 170 " (cutoff:3.500A) Processing helix chain 'L' and resid 179 through 184 removed outlier: 3.742A pdb=" N ILE L 183 " --> pdb=" O THR L 179 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N GLY L 184 " --> pdb=" O PHE L 180 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 179 through 184' Processing helix chain 'L' and resid 186 through 204 removed outlier: 3.660A pdb=" N ARG L 191 " --> pdb=" O THR L 187 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N LEU L 199 " --> pdb=" O GLU L 195 " (cutoff:3.500A) Proline residue: L 200 - end of helix Proline residue: L 204 - end of helix Processing helix chain 'L' and resid 205 through 211 Processing helix chain 'L' and resid 227 through 240 removed outlier: 3.589A pdb=" N LYS L 233 " --> pdb=" O THR L 229 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA L 236 " --> pdb=" O ALA L 232 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N THR L 238 " --> pdb=" O ALA L 234 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ILE L 239 " --> pdb=" O VAL L 235 " (cutoff:3.500A) Processing helix chain 'L' and resid 257 through 274 removed outlier: 4.309A pdb=" N ARG L 261 " --> pdb=" O GLY L 257 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE L 262 " --> pdb=" O GLU L 258 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU L 265 " --> pdb=" O ARG L 261 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N MET L 266 " --> pdb=" O ILE L 262 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N PHE L 267 " --> pdb=" O ILE L 263 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ALA L 268 " --> pdb=" O ARG L 264 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS L 271 " --> pdb=" O PHE L 267 " (cutoff:3.500A) Processing helix chain 'L' and resid 282 through 288 removed outlier: 4.180A pdb=" N ILE L 286 " --> pdb=" O GLU L 282 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLY L 287 " --> pdb=" O VAL L 283 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLY L 288 " --> pdb=" O ASP L 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 282 through 288' Processing helix chain 'L' and resid 295 through 314 removed outlier: 4.343A pdb=" N ARG L 299 " --> pdb=" O THR L 295 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE L 301 " --> pdb=" O ALA L 297 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ARG L 303 " --> pdb=" O ARG L 299 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N THR L 304 " --> pdb=" O GLU L 300 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N LEU L 305 " --> pdb=" O ILE L 301 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N MET L 306 " --> pdb=" O GLN L 302 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N THR L 310 " --> pdb=" O MET L 306 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N MET L 312 " --> pdb=" O LEU L 308 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASP L 313 " --> pdb=" O LEU L 309 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N GLY L 314 " --> pdb=" O THR L 310 " (cutoff:3.500A) Processing helix chain 'L' and resid 334 through 340 removed outlier: 3.962A pdb=" N LEU L 338 " --> pdb=" O ASP L 334 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG L 339 " --> pdb=" O PRO L 335 " (cutoff:3.500A) Proline residue: L 340 - end of helix No H-bonds generated for 'chain 'L' and resid 334 through 340' Processing helix chain 'L' and resid 353 through 369 removed outlier: 4.307A pdb=" N LEU L 358 " --> pdb=" O GLU L 354 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N GLU L 359 " --> pdb=" O ALA L 355 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ILE L 360 " --> pdb=" O GLY L 356 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N PHE L 361 " --> pdb=" O ARG L 357 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS L 362 " --> pdb=" O LEU L 358 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA L 366 " --> pdb=" O LYS L 362 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N LYS L 369 " --> pdb=" O THR L 365 " (cutoff:3.500A) Processing helix chain 'L' and resid 375 through 384 removed outlier: 3.554A pdb=" N VAL L 380 " --> pdb=" O PHE L 376 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LYS L 381 " --> pdb=" O GLU L 377 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N MET L 382 " --> pdb=" O ALA L 378 " (cutoff:3.500A) Processing helix chain 'L' and resid 387 through 406 removed outlier: 3.512A pdb=" N THR L 396 " --> pdb=" O ARG L 392 " (cutoff:3.500A) Processing helix chain 'L' and resid 411 through 430 removed outlier: 3.688A pdb=" N LEU L 415 " --> pdb=" O ASN L 411 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ARG L 420 " --> pdb=" O MET L 416 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLU L 424 " --> pdb=" O ARG L 420 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N VAL L 425 " --> pdb=" O LYS L 421 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LYS L 427 " --> pdb=" O ALA L 423 " (cutoff:3.500A) Processing helix chain 'M' and resid 18 through 25 removed outlier: 3.578A pdb=" N ILE M 22 " --> pdb=" O LEU M 18 " (cutoff:3.500A) Processing helix chain 'M' and resid 31 through 70 removed outlier: 3.562A pdb=" N ASN M 39 " --> pdb=" O LYS M 35 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLU M 40 " --> pdb=" O LEU M 36 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU M 47 " --> pdb=" O ILE M 43 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN M 49 " --> pdb=" O ARG M 45 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET M 58 " --> pdb=" O GLU M 54 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU M 60 " --> pdb=" O ASN M 56 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS M 68 " --> pdb=" O ASP M 64 " (cutoff:3.500A) Processing helix chain 'M' and resid 136 through 141 removed outlier: 4.050A pdb=" N LEU M 140 " --> pdb=" O ASP M 136 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N LYS M 141 " --> pdb=" O PRO M 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 136 through 141' Processing helix chain 'M' and resid 164 through 171 removed outlier: 3.762A pdb=" N GLU M 171 " --> pdb=" O VAL M 167 " (cutoff:3.500A) Processing helix chain 'M' and resid 179 through 184 removed outlier: 4.935A pdb=" N VAL M 183 " --> pdb=" O THR M 179 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N GLY M 184 " --> pdb=" O TYR M 180 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 179 through 184' Processing helix chain 'M' and resid 187 through 204 removed outlier: 7.511A pdb=" N GLU M 191 " --> pdb=" O ASP M 187 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N LEU M 199 " --> pdb=" O GLU M 195 " (cutoff:3.500A) Proline residue: M 200 - end of helix removed outlier: 3.515A pdb=" N ARG M 203 " --> pdb=" O LEU M 199 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA M 204 " --> pdb=" O PRO M 200 " (cutoff:3.500A) Processing helix chain 'M' and resid 205 through 211 Processing helix chain 'M' and resid 227 through 240 removed outlier: 3.613A pdb=" N ALA M 236 " --> pdb=" O ALA M 232 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR M 239 " --> pdb=" O CYS M 235 " (cutoff:3.500A) Processing helix chain 'M' and resid 247 through 253 removed outlier: 4.122A pdb=" N VAL M 252 " --> pdb=" O ALA M 248 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N GLN M 253 " --> pdb=" O PRO M 249 " (cutoff:3.500A) Processing helix chain 'M' and resid 255 through 274 removed outlier: 3.944A pdb=" N GLY M 259 " --> pdb=" O TYR M 255 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ALA M 260 " --> pdb=" O ILE M 256 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LYS M 261 " --> pdb=" O GLY M 257 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N LEU M 262 " --> pdb=" O GLU M 258 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N VAL M 263 " --> pdb=" O GLY M 259 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ARG M 264 " --> pdb=" O ALA M 260 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS M 271 " --> pdb=" O PHE M 267 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLU M 272 " --> pdb=" O ALA M 268 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LYS M 273 " --> pdb=" O LEU M 269 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ALA M 274 " --> pdb=" O ALA M 270 " (cutoff:3.500A) Processing helix chain 'M' and resid 295 through 316 removed outlier: 5.000A pdb=" N ARG M 299 " --> pdb=" O LYS M 295 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU M 300 " --> pdb=" O SER M 296 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL M 301 " --> pdb=" O GLY M 297 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLU M 307 " --> pdb=" O ARG M 303 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N LEU M 308 " --> pdb=" O THR M 304 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU M 309 " --> pdb=" O MET M 305 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N SER M 316 " --> pdb=" O LEU M 312 " (cutoff:3.500A) Processing helix chain 'M' and resid 329 through 334 removed outlier: 3.616A pdb=" N LEU M 333 " --> pdb=" O ARG M 329 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N ASP M 334 " --> pdb=" O VAL M 330 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 329 through 334' Processing helix chain 'M' and resid 353 through 369 removed outlier: 3.671A pdb=" N GLN M 359 " --> pdb=" O ASP M 355 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLN M 362 " --> pdb=" O ALA M 358 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE M 363 " --> pdb=" O GLN M 359 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N HIS M 364 " --> pdb=" O ILE M 360 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N LYS M 367 " --> pdb=" O ILE M 363 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N MET M 368 " --> pdb=" O HIS M 364 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N THR M 369 " --> pdb=" O SER M 365 " (cutoff:3.500A) Processing helix chain 'M' and resid 375 through 384 removed outlier: 3.830A pdb=" N LEU M 379 " --> pdb=" O ASN M 375 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER M 382 " --> pdb=" O GLU M 378 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N ASP M 384 " --> pdb=" O ALA M 380 " (cutoff:3.500A) Processing helix chain 'M' and resid 387 through 406 Processing helix chain 'M' and resid 411 through 424 removed outlier: 3.703A pdb=" N PHE M 415 " --> pdb=" O LYS M 411 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE M 419 " --> pdb=" O PHE M 415 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N SER M 420 " --> pdb=" O VAL M 416 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLU M 421 " --> pdb=" O GLU M 417 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL M 422 " --> pdb=" O GLY M 418 " (cutoff:3.500A) removed outlier: 5.338A pdb=" N ALA M 424 " --> pdb=" O SER M 420 " (cutoff:3.500A) Processing helix chain 'M' and resid 283 through 288 removed outlier: 5.977A pdb=" N THR M 288 " --> pdb=" O LEU M 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 283 through 288' Processing helix chain 'J' and resid 20 through 67 removed outlier: 3.526A pdb=" N GLU J 24 " --> pdb=" O LYS J 20 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN J 28 " --> pdb=" O GLU J 24 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ARG J 35 " --> pdb=" O GLU J 31 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN J 47 " --> pdb=" O ARG J 43 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU J 65 " --> pdb=" O GLU J 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 108 removed outlier: 3.518A pdb=" N LEU J 107 " --> pdb=" O ASN J 103 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N LYS J 108 " --> pdb=" O VAL J 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 103 through 108' Processing helix chain 'J' and resid 131 through 141 removed outlier: 3.587A pdb=" N SER J 135 " --> pdb=" O ASP J 131 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N MET J 137 " --> pdb=" O LEU J 133 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N GLU J 140 " --> pdb=" O LEU J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 146 through 151 removed outlier: 4.093A pdb=" N VAL J 150 " --> pdb=" O THR J 146 " (cutoff:3.500A) Processing helix chain 'J' and resid 153 through 170 removed outlier: 4.740A pdb=" N ILE J 157 " --> pdb=" O LEU J 153 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LEU J 166 " --> pdb=" O GLU J 162 " (cutoff:3.500A) Proline residue: J 167 - end of helix Processing helix chain 'J' and resid 171 through 177 removed outlier: 3.765A pdb=" N SER J 176 " --> pdb=" O GLU J 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 194 through 207 removed outlier: 3.501A pdb=" N ALA J 199 " --> pdb=" O LYS J 195 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N HIS J 204 " --> pdb=" O ARG J 200 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N HIS J 205 " --> pdb=" O ALA J 201 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP J 207 " --> pdb=" O ALA J 203 " (cutoff:3.500A) Processing helix chain 'J' and resid 228 through 241 removed outlier: 4.979A pdb=" N GLU J 232 " --> pdb=" O ARG J 228 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU J 233 " --> pdb=" O MET J 229 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N PHE J 234 " --> pdb=" O VAL J 230 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL J 235 " --> pdb=" O ARG J 231 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU J 239 " --> pdb=" O VAL J 235 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N HIS J 240 " --> pdb=" O MET J 236 " (cutoff:3.500A) Processing helix chain 'J' and resid 264 through 281 removed outlier: 4.110A pdb=" N VAL J 268 " --> pdb=" O GLY J 264 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU J 275 " --> pdb=" O THR J 271 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU J 276 " --> pdb=" O MET J 272 " (cutoff:3.500A) Processing helix chain 'J' and resid 306 through 311 removed outlier: 6.980A pdb=" N ILE J 310 " --> pdb=" O ARG J 306 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ASP J 311 " --> pdb=" O PRO J 307 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 306 through 311' Processing helix chain 'J' and resid 320 through 336 removed outlier: 4.113A pdb=" N GLU J 326 " --> pdb=" O ALA J 322 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE J 327 " --> pdb=" O ALA J 323 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS J 334 " --> pdb=" O ILE J 330 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN J 336 " --> pdb=" O SER J 332 " (cutoff:3.500A) Processing helix chain 'J' and resid 342 through 351 removed outlier: 4.019A pdb=" N ALA J 347 " --> pdb=" O LEU J 343 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N GLU J 348 " --> pdb=" O ARG J 344 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N LYS J 349 " --> pdb=" O LYS J 345 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET J 350 " --> pdb=" O VAL J 346 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ASN J 351 " --> pdb=" O ALA J 347 " (cutoff:3.500A) Processing helix chain 'J' and resid 354 through 373 removed outlier: 4.029A pdb=" N VAL J 358 " --> pdb=" O SER J 354 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N CYS J 362 " --> pdb=" O VAL J 358 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N TYR J 368 " --> pdb=" O GLU J 364 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ALA J 369 " --> pdb=" O ALA J 365 " (cutoff:3.500A) Processing helix chain 'J' and resid 378 through 398 removed outlier: 3.933A pdb=" N GLY J 387 " --> pdb=" O GLU J 383 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS J 388 " --> pdb=" O LEU J 384 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N VAL J 389 " --> pdb=" O ALA J 385 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN J 391 " --> pdb=" O GLY J 387 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N LYS J 392 " --> pdb=" O LYS J 388 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASN J 393 " --> pdb=" O VAL J 389 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA J 397 " --> pdb=" O ASN J 393 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ILE J 398 " --> pdb=" O GLN J 394 " (cutoff:3.500A) Processing helix chain 'J' and resid 216 through 221 removed outlier: 4.919A pdb=" N VAL J 219 " --> pdb=" O ALA J 216 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLN J 220 " --> pdb=" O GLU J 217 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N LYS J 221 " --> pdb=" O LEU J 218 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 216 through 221' Processing sheet with id= 1, first strand: chain 'a' and resid 71 through 75 removed outlier: 6.257A pdb=" N TYR a 71 " --> pdb=" O VAL a 83 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ILE a 79 " --> pdb=" O ILE a 75 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER a 145 " --> pdb=" O SER a 153 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLY a 151 " --> pdb=" O ASP a 147 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'a' and resid 168 through 172 removed outlier: 5.559A pdb=" N ASN a 41 " --> pdb=" O GLN a 56 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N VAL a 225 " --> pdb=" O LEU a 236 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 71 through 75 removed outlier: 5.760A pdb=" N TYR A 71 " --> pdb=" O VAL A 83 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE A 79 " --> pdb=" O ILE A 75 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLY A 151 " --> pdb=" O ASP A 147 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 168 through 172 removed outlier: 5.983A pdb=" N ASN A 41 " --> pdb=" O GLN A 56 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL A 225 " --> pdb=" O LEU A 236 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'b' and resid 64 through 67 removed outlier: 6.614A pdb=" N ILE b 71 " --> pdb=" O LEU b 67 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N ASP b 70 " --> pdb=" O HIS b 139 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N LEU b 147 " --> pdb=" O TRP b 159 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER b 155 " --> pdb=" O ASP b 151 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'b' and resid 161 through 165 removed outlier: 5.333A pdb=" N LEU b 211 " --> pdb=" O LEU b 238 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 64 through 67 removed outlier: 6.706A pdb=" N ILE B 71 " --> pdb=" O LEU B 67 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N ASP B 70 " --> pdb=" O HIS B 139 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N HIS B 139 " --> pdb=" O ASP B 70 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY B 144 " --> pdb=" O ASP B 140 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N LEU B 147 " --> pdb=" O TRP B 159 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N SER B 155 " --> pdb=" O ASP B 151 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 161 through 165 removed outlier: 5.240A pdb=" N LEU B 211 " --> pdb=" O LEU B 238 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'c' and resid 65 through 69 removed outlier: 6.100A pdb=" N LYS c 65 " --> pdb=" O VAL c 77 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL c 77 " --> pdb=" O LYS c 65 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N ILE c 73 " --> pdb=" O LEU c 69 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N PHE c 135 " --> pdb=" O SER c 151 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'c' and resid 162 through 166 removed outlier: 3.589A pdb=" N ALA c 35 " --> pdb=" O VAL c 165 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N THR c 34 " --> pdb=" O GLU c 49 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N PHE c 213 " --> pdb=" O PHE c 230 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 65 through 69 removed outlier: 6.187A pdb=" N LYS C 65 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL C 77 " --> pdb=" O LYS C 65 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N ILE C 73 " --> pdb=" O LEU C 69 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N PHE C 135 " --> pdb=" O SER C 151 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLN C 147 " --> pdb=" O GLY C 139 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 162 through 166 removed outlier: 4.182A pdb=" N THR C 34 " --> pdb=" O GLU C 49 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N PHE C 213 " --> pdb=" O PHE C 230 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'd' and resid 64 through 67 removed outlier: 6.956A pdb=" N VAL d 71 " --> pdb=" O ILE d 67 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'd' and resid 161 through 165 removed outlier: 5.228A pdb=" N CYS d 32 " --> pdb=" O GLU d 47 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASP d 220 " --> pdb=" O LYS d 216 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 64 through 67 removed outlier: 6.593A pdb=" N VAL D 71 " --> pdb=" O ILE D 67 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 161 through 165 removed outlier: 5.082A pdb=" N CYS D 32 " --> pdb=" O GLU D 47 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASP D 220 " --> pdb=" O LYS D 216 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'e' and resid 67 through 70 removed outlier: 6.586A pdb=" N ILE e 74 " --> pdb=" O ILE e 70 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU e 155 " --> pdb=" O TYR e 167 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N THR e 163 " --> pdb=" O GLU e 159 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'e' and resid 169 through 173 removed outlier: 4.860A pdb=" N THR e 36 " --> pdb=" O GLU e 51 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL e 46 " --> pdb=" O ILE e 222 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 67 through 70 removed outlier: 6.289A pdb=" N ILE E 74 " --> pdb=" O ILE E 70 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LEU E 155 " --> pdb=" O TYR E 167 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N TYR E 165 " --> pdb=" O HIS E 157 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N THR E 163 " --> pdb=" O GLU E 159 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 169 through 173 removed outlier: 5.224A pdb=" N THR E 36 " --> pdb=" O GLU E 51 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'f' and resid 69 through 75 removed outlier: 5.848A pdb=" N HIS f 69 " --> pdb=" O TYR f 137 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU f 132 " --> pdb=" O PHE f 147 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ASN f 152 " --> pdb=" O GLN f 148 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'f' and resid 158 through 162 removed outlier: 4.806A pdb=" N VAL f 34 " --> pdb=" O LEU f 49 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 69 through 75 removed outlier: 6.096A pdb=" N HIS F 69 " --> pdb=" O TYR F 137 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU F 132 " --> pdb=" O PHE F 147 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN F 148 " --> pdb=" O ASN F 152 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N ASN F 152 " --> pdb=" O GLN F 148 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 158 through 162 removed outlier: 4.859A pdb=" N VAL F 34 " --> pdb=" O LEU F 49 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'g' and resid 67 through 70 Processing sheet with id= 26, first strand: chain 'g' and resid 162 through 166 removed outlier: 4.652A pdb=" N THR g 36 " --> pdb=" O GLU g 51 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA g 49 " --> pdb=" O ILE g 38 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU g 215 " --> pdb=" O VAL g 50 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASP g 211 " --> pdb=" O ILE g 54 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 67 through 70 Processing sheet with id= 28, first strand: chain 'G' and resid 162 through 166 removed outlier: 4.473A pdb=" N THR G 36 " --> pdb=" O GLU G 51 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU G 215 " --> pdb=" O VAL G 50 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASP G 211 " --> pdb=" O ILE G 54 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'h' and resid 49 through 56 removed outlier: 5.819A pdb=" N LYS h 49 " --> pdb=" O TYR h 111 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY h 105 " --> pdb=" O SER h 55 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS h 116 " --> pdb=" O ASP h 112 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'h' and resid 133 through 137 removed outlier: 4.718A pdb=" N SER h 11 " --> pdb=" O ASP h 26 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain '1' and resid 49 through 56 removed outlier: 6.425A pdb=" N LYS 1 49 " --> pdb=" O TYR 1 111 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE 1 107 " --> pdb=" O CYS 1 53 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain '1' and resid 133 through 137 removed outlier: 5.510A pdb=" N SER 1 11 " --> pdb=" O ASP 1 26 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLY 1 191 " --> pdb=" O THR 1 188 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'i' and resid 62 through 66 removed outlier: 6.625A pdb=" N LYS i 62 " --> pdb=" O GLY i 74 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N ILE i 70 " --> pdb=" O ILE i 66 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE i 128 " --> pdb=" O ALA i 73 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N TYR i 126 " --> pdb=" O ALA i 75 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'i' and resid 153 through 157 removed outlier: 6.525A pdb=" N THR i 31 " --> pdb=" O ASP i 46 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP i 46 " --> pdb=" O THR i 31 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N ASN i 201 " --> pdb=" O THR i 47 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain '2' and resid 62 through 66 removed outlier: 7.160A pdb=" N LYS 2 62 " --> pdb=" O GLY 2 74 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLY 2 74 " --> pdb=" O LYS 2 62 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N ILE 2 70 " --> pdb=" O ILE 2 66 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU 2 127 " --> pdb=" O ILE 2 142 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain '2' and resid 153 through 157 removed outlier: 3.553A pdb=" N LEU 2 154 " --> pdb=" O GLY 2 34 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLY 2 34 " --> pdb=" O LEU 2 154 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LEU 2 156 " --> pdb=" O ILE 2 32 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ILE 2 32 " --> pdb=" O LEU 2 156 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N THR 2 31 " --> pdb=" O ASP 2 46 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N ASN 2 201 " --> pdb=" O THR 2 47 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL 2 204 " --> pdb=" O LEU 2 216 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'j' and resid 49 through 55 removed outlier: 3.629A pdb=" N THR j 54 " --> pdb=" O GLY j 106 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'j' and resid 136 through 140 removed outlier: 3.735A pdb=" N VAL j 12 " --> pdb=" O SER j 139 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N ILE j 11 " --> pdb=" O ASP j 26 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N GLY j 184 " --> pdb=" O LEU j 27 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA j 185 " --> pdb=" O LEU j 200 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N GLU j 194 " --> pdb=" O LYS j 191 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain '3' and resid 49 through 55 Processing sheet with id= 40, first strand: chain '3' and resid 136 through 140 removed outlier: 3.714A pdb=" N VAL 3 12 " --> pdb=" O SER 3 139 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N ILE 3 11 " --> pdb=" O ASP 3 26 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N GLY 3 184 " --> pdb=" O LEU 3 27 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ALA 3 185 " --> pdb=" O LEU 3 200 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N GLU 3 194 " --> pdb=" O LYS 3 191 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'k' and resid 3 through 8 removed outlier: 6.302A pdb=" N ILE k 3 " --> pdb=" O SER k 18 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LYS k 19 " --> pdb=" O GLY k 178 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N GLY k 178 " --> pdb=" O LYS k 19 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL k 181 " --> pdb=" O VAL k 192 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLY k 188 " --> pdb=" O ASP k 185 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'k' and resid 35 through 38 removed outlier: 6.569A pdb=" N THR k 42 " --> pdb=" O LEU k 38 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N GLN k 99 " --> pdb=" O GLU k 49 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain '4' and resid 3 through 8 removed outlier: 7.848A pdb=" N ILE 4 3 " --> pdb=" O SER 4 18 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N SER 4 18 " --> pdb=" O ILE 4 3 " (cutoff:3.500A) removed outlier: 7.910A pdb=" N GLY 4 178 " --> pdb=" O LYS 4 19 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL 4 181 " --> pdb=" O VAL 4 192 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLY 4 188 " --> pdb=" O ASP 4 185 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain '4' and resid 35 through 38 removed outlier: 6.825A pdb=" N THR 4 42 " --> pdb=" O LEU 4 38 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N GLN 4 99 " --> pdb=" O GLU 4 49 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'l' and resid 109 through 112 removed outlier: 6.560A pdb=" N LEU l 116 " --> pdb=" O ILE l 112 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR l 119 " --> pdb=" O MET l 175 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N MET l 175 " --> pdb=" O THR l 119 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR l 174 " --> pdb=" O VAL l 190 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N THR l 195 " --> pdb=" O ASP l 191 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'l' and resid 201 through 205 removed outlier: 6.933A pdb=" N THR l 77 " --> pdb=" O ASP l 92 " (cutoff:3.500A) removed outlier: 5.193A pdb=" N SER l 249 " --> pdb=" O SER l 93 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N VAL l 250 " --> pdb=" O ASN l 265 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ASN l 265 " --> pdb=" O VAL l 250 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N LEU l 252 " --> pdb=" O HIS l 263 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain '5' and resid 109 through 112 removed outlier: 6.763A pdb=" N LEU 5 116 " --> pdb=" O ILE 5 112 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR 5 119 " --> pdb=" O MET 5 175 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N MET 5 175 " --> pdb=" O THR 5 119 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR 5 174 " --> pdb=" O VAL 5 190 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N TYR 5 188 " --> pdb=" O ILE 5 176 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY 5 178 " --> pdb=" O THR 5 186 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N THR 5 180 " --> pdb=" O GLY 5 184 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N THR 5 195 " --> pdb=" O ASP 5 191 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain '5' and resid 201 through 205 removed outlier: 6.845A pdb=" N THR 5 77 " --> pdb=" O ASP 5 92 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASP 5 92 " --> pdb=" O THR 5 77 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE 5 87 " --> pdb=" O VAL 5 255 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N SER 5 249 " --> pdb=" O SER 5 93 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N VAL 5 250 " --> pdb=" O ASN 5 265 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N ASN 5 265 " --> pdb=" O VAL 5 250 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N LEU 5 252 " --> pdb=" O HIS 5 263 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'm' and resid 51 through 54 removed outlier: 6.425A pdb=" N ILE m 58 " --> pdb=" O CYS m 54 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N THR m 117 " --> pdb=" O PHE m 133 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'm' and resid 144 through 148 removed outlier: 3.512A pdb=" N ARG m 145 " --> pdb=" O GLY m 22 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N GLY m 17 " --> pdb=" O ARG m 36 " (cutoff:3.500A) removed outlier: 7.932A pdb=" N ARG m 36 " --> pdb=" O GLY m 17 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N THR m 19 " --> pdb=" O ASP m 34 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N GLY m 209 " --> pdb=" O THR m 35 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ASP m 208 " --> pdb=" O LEU m 227 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY m 219 " --> pdb=" O THR m 216 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain '6' and resid 51 through 54 removed outlier: 6.152A pdb=" N ILE 6 58 " --> pdb=" O CYS 6 54 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N THR 6 117 " --> pdb=" O PHE 6 133 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain '6' and resid 144 through 148 removed outlier: 6.742A pdb=" N GLY 6 17 " --> pdb=" O ARG 6 36 " (cutoff:3.500A) removed outlier: 8.018A pdb=" N ARG 6 36 " --> pdb=" O GLY 6 17 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N THR 6 19 " --> pdb=" O ASP 6 34 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N GLY 6 209 " --> pdb=" O THR 6 35 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ASP 6 208 " --> pdb=" O LEU 6 227 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'n' and resid 75 through 78 removed outlier: 3.689A pdb=" N THR n 82 " --> pdb=" O VAL n 78 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N ASN n 81 " --> pdb=" O VAL n 152 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR n 170 " --> pdb=" O TYR n 162 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN n 164 " --> pdb=" O VAL n 168 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N VAL n 168 " --> pdb=" O ASN n 164 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'n' and resid 174 through 177 removed outlier: 4.545A pdb=" N VAL n 44 " --> pdb=" O THR n 177 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N VAL n 39 " --> pdb=" O SER n 62 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N SER n 62 " --> pdb=" O VAL n 39 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N GLY n 41 " --> pdb=" O LEU n 60 " (cutoff:3.500A) removed outlier: 8.307A pdb=" N LEU n 60 " --> pdb=" O GLY n 41 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N SER n 43 " --> pdb=" O ASP n 58 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ASP n 58 " --> pdb=" O SER n 43 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N ASN n 227 " --> pdb=" O ASN n 59 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'n' and resid 226 through 229 removed outlier: 8.071A pdb=" N ARG n 226 " --> pdb=" O VAL n 247 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N VAL n 247 " --> pdb=" O ARG n 226 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE n 228 " --> pdb=" O LEU n 245 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain '7' and resid 75 through 78 removed outlier: 3.503A pdb=" N THR 7 82 " --> pdb=" O VAL 7 78 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ASN 7 81 " --> pdb=" O VAL 7 152 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain '7' and resid 174 through 177 removed outlier: 4.531A pdb=" N VAL 7 44 " --> pdb=" O THR 7 177 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N VAL 7 39 " --> pdb=" O SER 7 62 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N SER 7 62 " --> pdb=" O VAL 7 39 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY 7 41 " --> pdb=" O LEU 7 60 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N LEU 7 60 " --> pdb=" O GLY 7 41 " (cutoff:3.500A) removed outlier: 7.189A pdb=" N SER 7 43 " --> pdb=" O ASP 7 58 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ASP 7 58 " --> pdb=" O SER 7 43 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY 7 238 " --> pdb=" O ASP 7 234 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'W' and resid 47 through 54 removed outlier: 3.662A pdb=" N GLY W 54 " --> pdb=" O ILE W 10 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ASP W 11 " --> pdb=" O PHE W 113 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ALA W 138 " --> pdb=" O GLN W 108 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'V' and resid 25 through 29 removed outlier: 3.614A pdb=" N VAL V 63 " --> pdb=" O THR V 26 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'V' and resid 47 through 54 removed outlier: 5.088A pdb=" N MET V 47 " --> pdb=" O PRO V 112 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL V 49 " --> pdb=" O SER V 110 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY V 51 " --> pdb=" O TYR V 108 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLY V 106 " --> pdb=" O MET V 53 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'V' and resid 137 through 141 Processing sheet with id= 62, first strand: chain 'X' and resid 8 through 12 removed outlier: 4.140A pdb=" N ILE X 8 " --> pdb=" O ILE X 35 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N PHE X 10 " --> pdb=" O ILE X 33 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'X' and resid 46 through 51 removed outlier: 4.477A pdb=" N TRP X 46 " --> pdb=" O LEU X 68 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'X' and resid 72 through 77 removed outlier: 5.733A pdb=" N GLU X 72 " --> pdb=" O VAL X 90 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N TYR X 97 " --> pdb=" O LEU X 89 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N PHE X 91 " --> pdb=" O GLU X 95 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N GLU X 95 " --> pdb=" O PHE X 91 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Z' and resid 926 through 931 removed outlier: 4.221A pdb=" N ASN Z 905 " --> pdb=" O THR Z 946 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N THR Z 946 " --> pdb=" O ASN Z 905 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Z' and resid 952 through 955 removed outlier: 7.018A pdb=" N GLU Z 966 " --> pdb=" O VAL Z 955 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'N' and resid 757 through 761 removed outlier: 3.683A pdb=" N ILE N 759 " --> pdb=" O GLY N 901 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE N 761 " --> pdb=" O VAL N 903 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'N' and resid 771 through 776 No H-bonds generated for sheet with id= 68 Processing sheet with id= 69, first strand: chain 'S' and resid 433 through 437 removed outlier: 6.758A pdb=" N GLU S 433 " --> pdb=" O THR S 446 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'Q' and resid 387 through 391 removed outlier: 4.194A pdb=" N TYR Q 387 " --> pdb=" O TYR Q 400 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N TYR Q 400 " --> pdb=" O TYR Q 387 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 379 through 383 removed outlier: 3.716A pdb=" N VAL R 380 " --> pdb=" O GLU R 389 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'U' and resid 7 through 10 Processing sheet with id= 73, first strand: chain 'U' and resid 86 through 89 removed outlier: 9.179A pdb=" N LYS U 86 " --> pdb=" O ASP U 40 " (cutoff:3.500A) removed outlier: 5.692A pdb=" N LYS U 88 " --> pdb=" O LEU U 38 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N LEU U 38 " --> pdb=" O LYS U 88 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLY U 35 " --> pdb=" O TYR U 93 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N GLY U 91 " --> pdb=" O ILE U 37 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'U' and resid 119 through 124 removed outlier: 3.920A pdb=" N ASP U 124 " --> pdb=" O PRO U 133 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA U 136 " --> pdb=" O LEU U 157 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'O' and resid 339 through 343 Processing sheet with id= 76, first strand: chain 'H' and resid 98 through 102 removed outlier: 4.398A pdb=" N MET H 172 " --> pdb=" O CYS H 102 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'H' and resid 146 through 149 removed outlier: 4.636A pdb=" N ALA H 153 " --> pdb=" O LEU H 149 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'H' and resid 270 through 274 Processing sheet with id= 79, first strand: chain 'I' and resid 111 through 114 removed outlier: 7.058A pdb=" N ILE I 119 " --> pdb=" O GLU I 110 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N CYS I 145 " --> pdb=" O LEU I 109 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'I' and resid 243 through 247 removed outlier: 4.273A pdb=" N THR I 243 " --> pdb=" O PRO I 276 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ILE I 247 " --> pdb=" O PHE I 280 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASP I 282 " --> pdb=" O ILE I 247 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N SER I 277 " --> pdb=" O ASP I 321 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS I 323 " --> pdb=" O SER I 277 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LYS I 217 " --> pdb=" O VAL I 322 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL I 324 " --> pdb=" O LYS I 217 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR I 328 " --> pdb=" O LEU I 221 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N GLY I 223 " --> pdb=" O THR I 328 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ARG I 346 " --> pdb=" O GLY I 218 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ILE I 220 " --> pdb=" O ARG I 346 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE I 348 " --> pdb=" O ILE I 220 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N TYR I 222 " --> pdb=" O ILE I 348 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA I 224 " --> pdb=" O PHE I 350 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'I' and resid 116 through 121 removed outlier: 6.491A pdb=" N ASP I 116 " --> pdb=" O ILE I 132 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'K' and resid 116 through 122 removed outlier: 4.565A pdb=" N MET K 116 " --> pdb=" O SER K 112 " (cutoff:3.500A) removed outlier: 5.512A pdb=" N ASN K 106 " --> pdb=" O ILE K 122 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N ILE K 109 " --> pdb=" O LEU K 100 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N MET K 135 " --> pdb=" O PHE K 99 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'K' and resid 233 through 237 removed outlier: 3.554A pdb=" N ILE K 268 " --> pdb=" O ALA K 233 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLY K 213 " --> pdb=" O THR K 318 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'L' and resid 103 through 106 Processing sheet with id= 85, first strand: chain 'L' and resid 115 through 121 removed outlier: 6.448A pdb=" N GLU L 115 " --> pdb=" O VAL L 131 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'L' and resid 241 through 247 removed outlier: 4.179A pdb=" N CYS L 276 " --> pdb=" O GLN L 320 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS L 322 " --> pdb=" O CYS L 276 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N VAL L 218 " --> pdb=" O ILE L 323 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL L 347 " --> pdb=" O LEU L 219 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N TYR L 221 " --> pdb=" O VAL L 347 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'M' and resid 84 through 87 removed outlier: 6.717A pdb=" N ALA M 116 " --> pdb=" O MET M 86 " (cutoff:3.500A) removed outlier: 7.190A pdb=" N VAL M 118 " --> pdb=" O VAL M 83 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ASP M 144 " --> pdb=" O VAL M 82 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N LEU M 145 " --> pdb=" O LEU M 159 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU M 159 " --> pdb=" O LEU M 145 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'M' and resid 241 through 246 removed outlier: 7.325A pdb=" N LYS M 216 " --> pdb=" O VAL M 321 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N VAL M 323 " --> pdb=" O LYS M 216 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA M 218 " --> pdb=" O VAL M 323 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N THR M 327 " --> pdb=" O MET M 220 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY M 222 " --> pdb=" O THR M 327 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N GLY M 217 " --> pdb=" O LEU M 343 " (cutoff:3.500A) removed outlier: 5.284A pdb=" N ARG M 345 " --> pdb=" O GLY M 217 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'M' and resid 116 through 121 removed outlier: 4.469A pdb=" N ALA M 117 " --> pdb=" O LEU M 129 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N LEU M 129 " --> pdb=" O ALA M 117 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN M 125 " --> pdb=" O THR M 121 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'J' and resid 92 through 97 removed outlier: 4.150A pdb=" N GLY J 92 " --> pdb=" O VAL J 88 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N LEU J 85 " --> pdb=" O ILE J 76 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N GLY J 69 " --> pdb=" O SER J 117 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER J 117 " --> pdb=" O GLY J 69 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ARG J 112 " --> pdb=" O LEU J 126 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LYS J 124 " --> pdb=" O CYS J 114 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'J' and resid 208 through 212 No H-bonds generated for sheet with id= 91 Processing sheet with id= 92, first strand: chain 'J' and resid 290 through 294 removed outlier: 4.309A pdb=" N GLY J 189 " --> pdb=" O THR J 294 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ARG J 312 " --> pdb=" O GLY J 184 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE J 186 " --> pdb=" O ARG J 312 " (cutoff:3.500A) 5300 hydrogen bonds defined for protein. 15741 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: 45.44 Time building geometry restraints manager: 32.70 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.30: 19369 1.30 - 1.46: 37765 1.46 - 1.61: 54017 1.61 - 1.77: 685 1.77 - 1.93: 608 Bond restraints: 112444 Sorted by residual: bond pdb=" CA PRO K 151 " pdb=" C PRO K 151 " ideal model delta sigma weight residual 1.514 1.434 0.080 5.50e-03 3.31e+04 2.11e+02 bond pdb=" O3A ATP H 501 " pdb=" PB ATP H 501 " ideal model delta sigma weight residual 1.592 1.749 -0.157 1.10e-02 8.26e+03 2.05e+02 bond pdb=" CA SER G 79 " pdb=" C SER G 79 " ideal model delta sigma weight residual 1.522 1.357 0.165 1.20e-02 6.94e+03 1.90e+02 bond pdb=" ND1 HIS c 125 " pdb=" CE1 HIS c 125 " ideal model delta sigma weight residual 1.321 1.450 -0.129 1.00e-02 1.00e+04 1.66e+02 bond pdb=" CA ARG G 72 " pdb=" C ARG G 72 " ideal model delta sigma weight residual 1.524 1.415 0.109 8.80e-03 1.29e+04 1.54e+02 ... (remaining 112439 not shown) Histogram of bond angle deviations from ideal: 84.08 - 100.43: 776 100.43 - 116.77: 78665 116.77 - 133.12: 72361 133.12 - 149.46: 148 149.46 - 165.81: 8 Bond angle restraints: 151958 Sorted by residual: angle pdb=" PA ATP J 501 " pdb=" O3A ATP J 501 " pdb=" PB ATP J 501 " ideal model delta sigma weight residual 136.83 165.81 -28.98 1.00e+00 1.00e+00 8.40e+02 angle pdb=" CA ASP I 165 " pdb=" C ASP I 165 " pdb=" N PRO I 166 " ideal model delta sigma weight residual 117.95 131.62 -13.67 7.70e-01 1.69e+00 3.15e+02 angle pdb=" PA ATP H 501 " pdb=" O3A ATP H 501 " pdb=" PB ATP H 501 " ideal model delta sigma weight residual 136.83 153.35 -16.52 1.00e+00 1.00e+00 2.73e+02 angle pdb=" PB ATP M 501 " pdb=" O3B ATP M 501 " pdb=" PG ATP M 501 " ideal model delta sigma weight residual 139.87 155.36 -15.49 1.00e+00 1.00e+00 2.40e+02 angle pdb=" N ILE c 106 " pdb=" CA ILE c 106 " pdb=" CB ILE c 106 " ideal model delta sigma weight residual 110.08 123.93 -13.85 9.30e-01 1.16e+00 2.22e+02 ... (remaining 151953 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.55: 66010 32.55 - 65.10: 1850 65.10 - 97.65: 688 97.65 - 130.20: 11 130.20 - 162.75: 3 Dihedral angle restraints: 68562 sinusoidal: 27781 harmonic: 40781 Sorted by residual: dihedral pdb=" CA ARG K 333 " pdb=" C ARG K 333 " pdb=" N LEU K 334 " pdb=" CA LEU K 334 " ideal model delta harmonic sigma weight residual -180.00 -46.88 -133.12 0 5.00e+00 4.00e-02 7.09e+02 dihedral pdb=" CA GLY d 3 " pdb=" C GLY d 3 " pdb=" N TYR d 4 " pdb=" CA TYR d 4 " ideal model delta harmonic sigma weight residual -180.00 -53.31 -126.69 0 5.00e+00 4.00e-02 6.42e+02 dihedral pdb=" CA GLY D 3 " pdb=" C GLY D 3 " pdb=" N TYR D 4 " pdb=" CA TYR D 4 " ideal model delta harmonic sigma weight residual -180.00 -55.89 -124.11 0 5.00e+00 4.00e-02 6.16e+02 ... (remaining 68559 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.219: 12659 0.219 - 0.438: 4043 0.438 - 0.657: 493 0.657 - 0.877: 33 0.877 - 1.096: 3 Chirality restraints: 17231 Sorted by residual: chirality pdb=" CA ASP Z 142 " pdb=" N ASP Z 142 " pdb=" C ASP Z 142 " pdb=" CB ASP Z 142 " both_signs ideal model delta sigma weight residual False 2.51 1.41 1.10 2.00e-01 2.50e+01 3.00e+01 chirality pdb=" CA ARG K 330 " pdb=" N ARG K 330 " pdb=" C ARG K 330 " pdb=" CB ARG K 330 " both_signs ideal model delta sigma weight residual False 2.51 1.45 1.06 2.00e-01 2.50e+01 2.81e+01 chirality pdb=" CA ARG K 333 " pdb=" N ARG K 333 " pdb=" C ARG K 333 " pdb=" CB ARG K 333 " both_signs ideal model delta sigma weight residual False 2.51 1.45 1.06 2.00e-01 2.50e+01 2.79e+01 ... (remaining 17228 not shown) Planarity restraints: 19602 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR b 97 " 0.298 2.00e-02 2.50e+03 1.85e-01 6.84e+02 pdb=" CG TYR b 97 " -0.029 2.00e-02 2.50e+03 pdb=" CD1 TYR b 97 " -0.142 2.00e-02 2.50e+03 pdb=" CD2 TYR b 97 " -0.117 2.00e-02 2.50e+03 pdb=" CE1 TYR b 97 " -0.143 2.00e-02 2.50e+03 pdb=" CE2 TYR b 97 " -0.176 2.00e-02 2.50e+03 pdb=" CZ TYR b 97 " -0.005 2.00e-02 2.50e+03 pdb=" OH TYR b 97 " 0.314 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR K 411 " -0.304 2.00e-02 2.50e+03 1.71e-01 5.88e+02 pdb=" CG TYR K 411 " 0.052 2.00e-02 2.50e+03 pdb=" CD1 TYR K 411 " 0.168 2.00e-02 2.50e+03 pdb=" CD2 TYR K 411 " 0.152 2.00e-02 2.50e+03 pdb=" CE1 TYR K 411 " 0.094 2.00e-02 2.50e+03 pdb=" CE2 TYR K 411 " 0.094 2.00e-02 2.50e+03 pdb=" CZ TYR K 411 " 0.009 2.00e-02 2.50e+03 pdb=" OH TYR K 411 " -0.266 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 106 " 0.302 2.00e-02 2.50e+03 1.59e-01 5.09e+02 pdb=" CG TYR A 106 " -0.090 2.00e-02 2.50e+03 pdb=" CD1 TYR A 106 " -0.119 2.00e-02 2.50e+03 pdb=" CD2 TYR A 106 " -0.210 2.00e-02 2.50e+03 pdb=" CE1 TYR A 106 " -0.086 2.00e-02 2.50e+03 pdb=" CE2 TYR A 106 " -0.034 2.00e-02 2.50e+03 pdb=" CZ TYR A 106 " 0.049 2.00e-02 2.50e+03 pdb=" OH TYR A 106 " 0.187 2.00e-02 2.50e+03 ... (remaining 19599 not shown) Histogram of nonbonded interaction distances: 0.44 - 1.33: 45 1.33 - 2.22: 191 2.22 - 3.11: 71743 3.11 - 4.01: 289598 4.01 - 4.90: 532760 Warning: very small nonbonded interaction distances. Nonbonded interactions: 894337 Sorted by model distance: nonbonded pdb=" O LYS D 250 " pdb=" CZ TYR Z 970 " model vdw 0.436 3.260 nonbonded pdb=" NH1 ARG Z 909 " pdb=" CG TYR I 181 " model vdw 0.472 3.340 nonbonded pdb=" CB GLU Z 735 " pdb=" NZ LYS I 66 " model vdw 0.555 3.520 nonbonded pdb=" CD LYS Z 728 " pdb=" N MET I 62 " model vdw 0.635 3.520 nonbonded pdb=" CD LYS Z 213 " pdb=" NZ LYS N 816 " model vdw 0.664 3.520 ... (remaining 894332 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 34 through 262) } 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' 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: 2.110 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.060 Extract box with map and model: 15.510 Check model and map are aligned: 1.170 Set scattering table: 0.730 Process input model: 250.450 Find NCS groups from input model: 6.320 Set up NCS constraints: 0.540 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: 0.010 Load rotamer database and sin/cos tables:1.980 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 278.890 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5558 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 : 0.035 0.219 112444 Z= 2.286 Angle : 3.520 41.123 151958 Z= 2.387 Chirality : 0.201 1.096 17231 Planarity : 0.027 0.314 19602 Dihedral : 17.660 162.746 42320 Min Nonbonded Distance : 0.436 Molprobity Statistics. All-atom Clashscore : 3.52 Ramachandran Plot: Outliers : 1.99 % Allowed : 5.68 % Favored : 92.34 % Rotamer: Outliers : 2.98 % Allowed : 7.79 % Favored : 89.24 % Cbeta Deviations : 6.77 % Peptide Plane: Cis-proline : 2.76 % Cis-general : 0.09 % Twisted Proline : 1.15 % Twisted General : 0.34 % 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: -2.29 (0.06), residues: 13936 helix: -0.76 (0.06), residues: 6312 sheet: -0.75 (0.11), residues: 2003 loop : -2.67 (0.06), residues: 5621 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.196 0.045 TRP 5 221 HIS 0.067 0.016 HIS V 109 PHE 0.214 0.039 PHE c 131 TYR 0.314 0.051 TYR b 97 ARG 0.090 0.013 ARG B 90 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6817 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 6457 time to evaluate : 8.900 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 143 PHE cc_start: 0.5520 (m-80) cc_final: 0.5180 (m-80) REVERT: a 156 LYS cc_start: 0.7533 (ttpt) cc_final: 0.5903 (tttt) REVERT: a 203 VAL cc_start: 0.5517 (t) cc_final: 0.5216 (t) REVERT: a 225 VAL cc_start: 0.6448 (t) cc_final: 0.6154 (t) REVERT: a 227 VAL cc_start: 0.4808 (t) cc_final: 0.3793 (t) REVERT: b 86 VAL cc_start: 0.6883 (t) cc_final: 0.6455 (t) REVERT: b 155 SER cc_start: 0.7007 (m) cc_final: 0.6624 (m) REVERT: b 240 SER cc_start: 0.6930 (p) cc_final: 0.6488 (t) REVERT: c 10 THR cc_start: 0.6975 (p) cc_final: 0.5312 (p) REVERT: c 70 ASN cc_start: 0.6557 (OUTLIER) cc_final: 0.6293 (p0) REVERT: c 90 THR cc_start: 0.7242 (m) cc_final: 0.6798 (m) REVERT: c 192 LEU cc_start: 0.6527 (tp) cc_final: 0.5919 (tt) REVERT: d 10 ILE cc_start: 0.7918 (mt) cc_final: 0.7660 (mt) REVERT: d 71 VAL cc_start: 0.6527 (OUTLIER) cc_final: 0.6110 (m) REVERT: d 132 SER cc_start: 0.6296 (m) cc_final: 0.6073 (p) REVERT: e 73 HIS cc_start: 0.7210 (p-80) cc_final: 0.6884 (p-80) REVERT: e 105 GLU cc_start: 0.5971 (mt-10) cc_final: 0.5474 (mt-10) REVERT: e 208 MET cc_start: 0.2130 (ttm) cc_final: 0.1748 (ttm) REVERT: f 50 LYS cc_start: 0.7822 (mttt) cc_final: 0.7551 (mttt) REVERT: f 88 LEU cc_start: 0.8296 (tp) cc_final: 0.7514 (tp) REVERT: g 50 VAL cc_start: 0.5978 (p) cc_final: 0.5679 (p) REVERT: g 70 VAL cc_start: 0.7245 (t) cc_final: 0.6734 (t) REVERT: g 121 GLN cc_start: 0.6616 (tp40) cc_final: 0.6272 (tm-30) REVERT: g 220 SER cc_start: 0.4642 (m) cc_final: 0.4290 (t) REVERT: h 106 ILE cc_start: 0.7812 (mt) cc_final: 0.7408 (mt) REVERT: h 143 ILE cc_start: 0.8513 (pt) cc_final: 0.8200 (pt) REVERT: h 164 ILE cc_start: 0.7958 (mt) cc_final: 0.7346 (mt) REVERT: h 168 LEU cc_start: 0.8285 (mt) cc_final: 0.7891 (mt) REVERT: i 54 ILE cc_start: 0.8310 (mm) cc_final: 0.8077 (mm) REVERT: i 80 ASP cc_start: 0.8781 (m-30) cc_final: 0.8519 (m-30) REVERT: i 113 LYS cc_start: 0.8159 (ttpt) cc_final: 0.7699 (ttpt) REVERT: j 63 LEU cc_start: 0.8051 (mt) cc_final: 0.7480 (mt) REVERT: j 125 ASP cc_start: 0.7184 (p0) cc_final: 0.6976 (p0) REVERT: j 126 LEU cc_start: 0.7360 (mt) cc_final: 0.6841 (mt) REVERT: j 195 VAL cc_start: 0.7902 (t) cc_final: 0.7077 (t) REVERT: j 196 VAL cc_start: 0.7675 (OUTLIER) cc_final: 0.7345 (p) REVERT: k 2 ASP cc_start: 0.5894 (m-30) cc_final: 0.4362 (m-30) REVERT: k 43 LEU cc_start: 0.7093 (tp) cc_final: 0.6775 (tp) REVERT: k 54 VAL cc_start: 0.8062 (OUTLIER) cc_final: 0.7836 (t) REVERT: k 82 SER cc_start: 0.8924 (t) cc_final: 0.8712 (p) REVERT: k 116 LEU cc_start: 0.7566 (tp) cc_final: 0.7058 (tp) REVERT: k 122 LEU cc_start: 0.7695 (mt) cc_final: 0.7088 (mt) REVERT: k 143 LEU cc_start: 0.7949 (tp) cc_final: 0.7425 (tp) REVERT: k 154 THR cc_start: 0.7579 (m) cc_final: 0.7142 (p) REVERT: k 164 CYS cc_start: 0.8188 (m) cc_final: 0.7853 (m) REVERT: k 191 GLN cc_start: 0.8196 (tp-100) cc_final: 0.7866 (tm-30) REVERT: l 127 CYS cc_start: 0.7705 (m) cc_final: 0.7500 (p) REVERT: l 170 LEU cc_start: 0.7948 (tp) cc_final: 0.7553 (tp) REVERT: l 200 ASP cc_start: 0.5681 (t0) cc_final: 0.5305 (t70) REVERT: l 231 LEU cc_start: 0.8479 (tp) cc_final: 0.8204 (tp) REVERT: l 242 ARG cc_start: 0.8305 (mmt180) cc_final: 0.7635 (tpp80) REVERT: m 46 ARG cc_start: 0.7997 (mmt180) cc_final: 0.7666 (mmm-85) REVERT: m 73 VAL cc_start: 0.8771 (t) cc_final: 0.8352 (m) REVERT: m 78 ASN cc_start: 0.6210 (t0) cc_final: 0.6008 (t0) REVERT: m 81 LYS cc_start: 0.7926 (mtpt) cc_final: 0.7666 (mtmt) REVERT: m 83 TYR cc_start: 0.6171 (t80) cc_final: 0.5796 (t80) REVERT: m 101 ILE cc_start: 0.8138 (mt) cc_final: 0.7896 (mt) REVERT: m 109 ARG cc_start: 0.8081 (OUTLIER) cc_final: 0.7764 (ttp80) REVERT: m 164 PHE cc_start: 0.6839 (m-80) cc_final: 0.6605 (m-80) REVERT: m 201 GLU cc_start: 0.6531 (mt-10) cc_final: 0.5785 (mt-10) REVERT: n 50 ASP cc_start: 0.6498 (p0) cc_final: 0.6097 (p0) REVERT: n 51 ASN cc_start: 0.6981 (m110) cc_final: 0.6505 (m110) REVERT: n 75 LEU cc_start: 0.7978 (mt) cc_final: 0.7666 (mt) REVERT: n 91 SER cc_start: 0.8701 (m) cc_final: 0.8120 (m) REVERT: n 92 ASP cc_start: 0.7066 (m-30) cc_final: 0.5976 (m-30) REVERT: n 215 ARG cc_start: 0.7933 (mtp180) cc_final: 0.7598 (mtp180) REVERT: n 217 LEU cc_start: 0.8831 (mt) cc_final: 0.8486 (mt) REVERT: n 250 MET cc_start: 0.8356 (mmm) cc_final: 0.8076 (tpp) REVERT: A 57 LYS cc_start: 0.7699 (ttmt) cc_final: 0.7116 (mtpt) REVERT: A 76 SER cc_start: 0.8783 (p) cc_final: 0.8519 (p) REVERT: A 82 VAL cc_start: 0.8651 (p) cc_final: 0.8397 (p) REVERT: A 103 GLU cc_start: 0.8188 (tt0) cc_final: 0.7738 (tt0) REVERT: A 119 LYS cc_start: 0.9058 (tttt) cc_final: 0.8487 (ttpp) REVERT: A 123 ASN cc_start: 0.8703 (m-40) cc_final: 0.7835 (m-40) REVERT: A 141 LEU cc_start: 0.8357 (mt) cc_final: 0.7791 (mm) REVERT: A 150 LEU cc_start: 0.7913 (mt) cc_final: 0.7302 (mt) REVERT: A 155 TYR cc_start: 0.8730 (m-80) cc_final: 0.8331 (m-10) REVERT: A 159 PRO cc_start: 0.9301 (Cg_endo) cc_final: 0.8919 (Cg_exo) REVERT: A 193 HIS cc_start: 0.6003 (m-70) cc_final: 0.5785 (m170) REVERT: A 227 VAL cc_start: 0.8186 (t) cc_final: 0.7936 (t) REVERT: B 35 LEU cc_start: 0.9027 (pp) cc_final: 0.8785 (pp) REVERT: B 38 LYS cc_start: 0.8875 (ttpp) cc_final: 0.8542 (tttt) REVERT: B 82 TYR cc_start: 0.8418 (t80) cc_final: 0.8198 (t80) REVERT: B 164 ILE cc_start: 0.9002 (pt) cc_final: 0.8741 (pt) REVERT: B 187 ASP cc_start: 0.4548 (m-30) cc_final: 0.4104 (m-30) REVERT: B 208 THR cc_start: 0.8519 (p) cc_final: 0.8136 (t) REVERT: B 220 ASP cc_start: 0.7320 (m-30) cc_final: 0.7039 (m-30) REVERT: B 238 LEU cc_start: 0.8132 (mp) cc_final: 0.7721 (mp) REVERT: B 243 ILE cc_start: 0.8343 (mt) cc_final: 0.7961 (mt) REVERT: C 30 SER cc_start: 0.9304 (m) cc_final: 0.8983 (p) REVERT: C 89 ASN cc_start: 0.8162 (OUTLIER) cc_final: 0.7737 (t0) REVERT: C 93 ILE cc_start: 0.9123 (mt) cc_final: 0.8762 (mm) REVERT: C 110 ILE cc_start: 0.8866 (mt) cc_final: 0.8583 (mt) REVERT: C 112 VAL cc_start: 0.9194 (t) cc_final: 0.8631 (t) REVERT: C 120 GLN cc_start: 0.7243 (tp40) cc_final: 0.6903 (tm-30) REVERT: C 135 PHE cc_start: 0.7506 (m-80) cc_final: 0.6769 (m-80) REVERT: C 148 LEU cc_start: 0.8992 (tp) cc_final: 0.8448 (tp) REVERT: C 175 LEU cc_start: 0.7957 (mt) cc_final: 0.7101 (mt) REVERT: C 191 GLU cc_start: 0.6539 (tt0) cc_final: 0.6246 (tp30) REVERT: C 195 LYS cc_start: 0.7550 (mtpt) cc_final: 0.7073 (tptp) REVERT: C 200 THR cc_start: 0.8382 (p) cc_final: 0.8164 (p) REVERT: C 228 LYS cc_start: 0.7320 (tttt) cc_final: 0.6971 (ttmt) REVERT: C 235 ILE cc_start: 0.8165 (mt) cc_final: 0.7914 (mt) REVERT: D 19 GLN cc_start: 0.7724 (OUTLIER) cc_final: 0.7443 (mm-40) REVERT: D 21 GLU cc_start: 0.7089 (mm-30) cc_final: 0.6734 (mm-30) REVERT: D 32 CYS cc_start: 0.5051 (t) cc_final: 0.4666 (t) REVERT: D 95 SER cc_start: 0.9276 (m) cc_final: 0.9038 (p) REVERT: D 102 ASP cc_start: 0.8194 (m-30) cc_final: 0.7897 (m-30) REVERT: D 164 ILE cc_start: 0.9051 (pt) cc_final: 0.8639 (pt) REVERT: D 174 PHE cc_start: 0.6525 (t80) cc_final: 0.6144 (t80) REVERT: D 176 GLU cc_start: 0.6809 (mt-10) cc_final: 0.6588 (mt-10) REVERT: D 188 VAL cc_start: 0.8336 (t) cc_final: 0.8090 (p) REVERT: E 16 SER cc_start: 0.7757 (t) cc_final: 0.7331 (p) REVERT: E 78 MET cc_start: 0.8343 (ptm) cc_final: 0.8061 (ptp) REVERT: E 98 THR cc_start: 0.8580 (p) cc_final: 0.8136 (t) REVERT: E 100 ASN cc_start: 0.8006 (m110) cc_final: 0.7626 (t0) REVERT: E 113 THR cc_start: 0.8226 (m) cc_final: 0.7251 (m) REVERT: E 117 CYS cc_start: 0.9026 (m) cc_final: 0.8480 (m) REVERT: E 138 PHE cc_start: 0.7575 (m-10) cc_final: 0.7339 (m-10) REVERT: E 190 SER cc_start: 0.6628 (p) cc_final: 0.6347 (m) REVERT: E 199 LEU cc_start: 0.9061 (tp) cc_final: 0.8828 (tp) REVERT: E 212 LEU cc_start: 0.9071 (tp) cc_final: 0.8790 (tp) REVERT: E 243 LEU cc_start: 0.8667 (tp) cc_final: 0.8463 (tp) REVERT: F 10 THR cc_start: 0.8841 (t) cc_final: 0.8639 (p) REVERT: F 35 THR cc_start: 0.7997 (t) cc_final: 0.7582 (t) REVERT: F 38 LEU cc_start: 0.8824 (pt) cc_final: 0.8322 (pt) REVERT: F 87 TYR cc_start: 0.9109 (t80) cc_final: 0.8894 (t80) REVERT: F 88 LEU cc_start: 0.8711 (tp) cc_final: 0.8479 (tp) REVERT: F 100 ASN cc_start: 0.7236 (t0) cc_final: 0.6730 (t0) REVERT: F 138 ASP cc_start: 0.9007 (p0) cc_final: 0.8741 (p0) REVERT: F 171 TYR cc_start: 0.8406 (t80) cc_final: 0.8196 (t80) REVERT: F 177 ASP cc_start: 0.6945 (OUTLIER) cc_final: 0.6514 (p0) REVERT: F 234 ILE cc_start: 0.7643 (tp) cc_final: 0.7414 (tp) REVERT: G 9 ASP cc_start: 0.7921 (p0) cc_final: 0.7430 (p0) REVERT: G 23 GLN cc_start: 0.7880 (mm110) cc_final: 0.7143 (mm-40) REVERT: G 67 ILE cc_start: 0.8711 (mt) cc_final: 0.7908 (mt) REVERT: G 88 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8536 (tt) REVERT: G 118 GLN cc_start: 0.8332 (mm-40) cc_final: 0.7992 (mm110) REVERT: G 150 MET cc_start: 0.7184 (tmm) cc_final: 0.6475 (ttp) REVERT: G 236 LEU cc_start: 0.7575 (tp) cc_final: 0.7175 (tp) REVERT: 1 13 MET cc_start: 0.8622 (ptm) cc_final: 0.8396 (ppp) REVERT: 1 15 VAL cc_start: 0.7277 (t) cc_final: 0.6574 (t) REVERT: 1 38 ARG cc_start: 0.7865 (ttm170) cc_final: 0.7425 (mtm-85) REVERT: 1 66 ASP cc_start: 0.8343 (m-30) cc_final: 0.7778 (m-30) REVERT: 1 67 ILE cc_start: 0.9453 (mt) cc_final: 0.9086 (mm) REVERT: 1 68 VAL cc_start: 0.9330 (t) cc_final: 0.9124 (t) REVERT: 1 107 ILE cc_start: 0.8512 (mt) cc_final: 0.8137 (mt) REVERT: 1 147 CYS cc_start: 0.8454 (m) cc_final: 0.7555 (t) REVERT: 1 152 ARG cc_start: 0.6500 (ptt-90) cc_final: 0.5427 (ptt180) REVERT: 1 163 PHE cc_start: 0.6987 (t80) cc_final: 0.6635 (t80) REVERT: 1 165 LYS cc_start: 0.9047 (ttpp) cc_final: 0.8313 (ttmt) REVERT: 1 168 LEU cc_start: 0.9187 (mt) cc_final: 0.8716 (mt) REVERT: 1 182 ILE cc_start: 0.8973 (mm) cc_final: 0.8653 (mm) REVERT: 2 54 ILE cc_start: 0.8390 (pt) cc_final: 0.8183 (pt) REVERT: 2 87 LEU cc_start: 0.8710 (OUTLIER) cc_final: 0.8465 (tm) REVERT: 2 106 VAL cc_start: 0.8383 (m) cc_final: 0.7945 (t) REVERT: 2 164 MET cc_start: 0.7310 (tpp) cc_final: 0.7065 (tpt) REVERT: 3 50 PHE cc_start: 0.9106 (m-80) cc_final: 0.8766 (m-10) REVERT: 3 51 LEU cc_start: 0.8916 (tp) cc_final: 0.8636 (tp) REVERT: 3 97 GLU cc_start: 0.7523 (mt-10) cc_final: 0.7083 (tt0) REVERT: 3 131 ASP cc_start: 0.6258 (m-30) cc_final: 0.5713 (m-30) REVERT: 3 146 LEU cc_start: 0.8844 (mt) cc_final: 0.8624 (mt) REVERT: 3 183 TRP cc_start: 0.6804 (m-10) cc_final: 0.6564 (m-10) REVERT: 3 197 LYS cc_start: 0.8794 (mtpt) cc_final: 0.8384 (mtpt) REVERT: 4 33 ASP cc_start: 0.7886 (m-30) cc_final: 0.7570 (m-30) REVERT: 4 38 LEU cc_start: 0.8873 (mt) cc_final: 0.8448 (mt) REVERT: 4 80 VAL cc_start: 0.9250 (t) cc_final: 0.8829 (t) REVERT: 4 82 SER cc_start: 0.9289 (m) cc_final: 0.8745 (m) REVERT: 4 101 ASN cc_start: 0.8478 (p0) cc_final: 0.7692 (p0) REVERT: 4 146 HIS cc_start: 0.7092 (t-90) cc_final: 0.6750 (t70) REVERT: 4 160 LEU cc_start: 0.8011 (tp) cc_final: 0.7568 (tp) REVERT: 4 186 LYS cc_start: 0.7650 (OUTLIER) cc_final: 0.6927 (pttm) REVERT: 5 91 VAL cc_start: 0.8294 (m) cc_final: 0.8010 (m) REVERT: 5 127 CYS cc_start: 0.8346 (m) cc_final: 0.7827 (t) REVERT: 5 151 VAL cc_start: 0.9248 (t) cc_final: 0.8723 (t) REVERT: 5 163 TYR cc_start: 0.8346 (t80) cc_final: 0.7933 (t80) REVERT: 5 179 TYR cc_start: 0.7431 (OUTLIER) cc_final: 0.6870 (t80) REVERT: 5 200 ASP cc_start: 0.7941 (m-30) cc_final: 0.7653 (m-30) REVERT: 5 255 VAL cc_start: 0.8792 (t) cc_final: 0.8291 (t) REVERT: 5 258 ASP cc_start: 0.8366 (p0) cc_final: 0.8119 (p0) REVERT: 5 262 TYR cc_start: 0.8557 (t80) cc_final: 0.8294 (t80) REVERT: 6 59 VAL cc_start: 0.8452 (OUTLIER) cc_final: 0.8233 (m) REVERT: 6 60 MET cc_start: 0.7857 (ttt) cc_final: 0.7515 (ttt) REVERT: 6 72 LEU cc_start: 0.8827 (tp) cc_final: 0.8568 (tt) REVERT: 6 82 TRP cc_start: 0.8550 (m100) cc_final: 0.8198 (m100) REVERT: 6 83 TYR cc_start: 0.9139 (t80) cc_final: 0.8606 (t80) REVERT: 6 86 ASP cc_start: 0.6714 (m-30) cc_final: 0.6430 (m-30) REVERT: 6 118 ILE cc_start: 0.8489 (mt) cc_final: 0.8203 (mt) REVERT: 6 139 TYR cc_start: 0.8514 (p90) cc_final: 0.7655 (p90) REVERT: 6 155 MET cc_start: 0.7955 (tpp) cc_final: 0.7688 (tpp) REVERT: 6 195 SER cc_start: 0.8347 (p) cc_final: 0.7351 (t) REVERT: 6 210 LEU cc_start: 0.7767 (tp) cc_final: 0.7191 (tp) REVERT: 7 86 ILE cc_start: 0.9138 (mt) cc_final: 0.8369 (mt) REVERT: 7 94 GLN cc_start: 0.8334 (mm-40) cc_final: 0.8020 (mm-40) REVERT: 7 123 SER cc_start: 0.8802 (p) cc_final: 0.8375 (t) REVERT: 7 165 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.9023 (pt) REVERT: 7 185 ASN cc_start: 0.6352 (t0) cc_final: 0.5519 (t0) REVERT: 7 188 LEU cc_start: 0.8301 (mt) cc_final: 0.8085 (mt) REVERT: 7 210 ILE cc_start: 0.8899 (mm) cc_final: 0.8416 (tp) REVERT: 7 212 ASN cc_start: 0.7008 (t0) cc_final: 0.6253 (t0) REVERT: 7 214 MET cc_start: 0.6685 (mmt) cc_final: 0.6395 (mmp) REVERT: 7 232 ILE cc_start: 0.7199 (mt) cc_final: 0.6667 (mt) REVERT: W 125 LEU cc_start: 0.6315 (mt) cc_final: 0.5483 (mt) REVERT: V 26 THR cc_start: 0.6646 (OUTLIER) cc_final: 0.6250 (p) REVERT: V 29 ILE cc_start: 0.7888 (mt) cc_final: 0.7534 (mt) REVERT: V 35 LEU cc_start: 0.8505 (mt) cc_final: 0.7800 (mt) REVERT: V 66 VAL cc_start: 0.8051 (t) cc_final: 0.7829 (t) REVERT: V 108 TYR cc_start: 0.6697 (p90) cc_final: 0.6353 (p90) REVERT: V 116 CYS cc_start: 0.8930 (m) cc_final: 0.7740 (t) REVERT: V 296 LEU cc_start: 0.7784 (tp) cc_final: 0.7179 (tp) REVERT: V 301 ASN cc_start: 0.4759 (m-40) cc_final: 0.4127 (m-40) REVERT: T 55 LEU cc_start: 0.7775 (tp) cc_final: 0.7177 (tp) REVERT: T 85 LEU cc_start: 0.6466 (tp) cc_final: 0.6204 (tp) REVERT: T 111 LEU cc_start: 0.6728 (mt) cc_final: 0.6202 (mm) REVERT: T 121 LYS cc_start: 0.5128 (mmtt) cc_final: 0.4906 (mmtt) REVERT: T 161 TRP cc_start: 0.4604 (t-100) cc_final: 0.4287 (t-100) REVERT: T 180 ILE cc_start: 0.7722 (mt) cc_final: 0.7394 (tp) REVERT: X 39 GLU cc_start: -0.0086 (OUTLIER) cc_final: -0.2348 (tt0) REVERT: Z 81 SER cc_start: 0.1594 (OUTLIER) cc_final: 0.1241 (m) REVERT: Z 282 ILE cc_start: 0.3309 (mm) cc_final: 0.2211 (tp) REVERT: Z 306 MET cc_start: 0.3153 (mmt) cc_final: 0.2758 (mmt) REVERT: Z 466 GLU cc_start: 0.4244 (mm-30) cc_final: 0.3577 (tp30) REVERT: Z 563 VAL cc_start: -0.1113 (OUTLIER) cc_final: -0.2122 (t) REVERT: Z 595 MET cc_start: -0.0668 (ttt) cc_final: -0.1787 (ttt) REVERT: Z 609 THR cc_start: 0.0162 (OUTLIER) cc_final: -0.0341 (m) REVERT: Z 707 LYS cc_start: 0.6381 (tttt) cc_final: 0.5998 (mmtm) REVERT: Z 894 MET cc_start: -0.2615 (mtt) cc_final: -0.3259 (ptt) REVERT: N 28 ILE cc_start: 0.6581 (mt) cc_final: 0.6167 (mt) REVERT: N 35 LEU cc_start: 0.3647 (mt) cc_final: 0.3146 (mt) REVERT: N 87 ASP cc_start: 0.1735 (OUTLIER) cc_final: 0.1366 (m-30) REVERT: N 271 GLU cc_start: 0.4363 (mt-10) cc_final: 0.4091 (mt-10) REVERT: N 375 HIS cc_start: 0.4177 (t-170) cc_final: 0.3546 (t-90) REVERT: N 412 TYR cc_start: 0.6326 (m-80) cc_final: 0.6107 (m-80) REVERT: N 419 THR cc_start: 0.7486 (m) cc_final: 0.7177 (m) REVERT: N 424 LYS cc_start: 0.6791 (mtmt) cc_final: 0.5593 (mtmm) REVERT: N 439 VAL cc_start: 0.5642 (t) cc_final: 0.4549 (t) REVERT: N 476 THR cc_start: 0.7706 (p) cc_final: 0.7154 (p) REVERT: N 589 ILE cc_start: 0.7970 (mt) cc_final: 0.7723 (mt) REVERT: N 623 PHE cc_start: 0.7463 (m-80) cc_final: 0.6983 (m-80) REVERT: N 734 VAL cc_start: 0.7290 (OUTLIER) cc_final: 0.7022 (t) REVERT: N 738 GLN cc_start: 0.6767 (mm-40) cc_final: 0.6499 (mm-40) REVERT: N 824 ASN cc_start: 0.5450 (m-40) cc_final: 0.4516 (m-40) REVERT: N 835 LYS cc_start: 0.1153 (OUTLIER) cc_final: 0.0701 (tptt) REVERT: N 904 VAL cc_start: 0.6267 (t) cc_final: 0.5777 (t) REVERT: S 186 TYR cc_start: 0.1858 (m-80) cc_final: 0.0616 (m-80) REVERT: S 244 ASN cc_start: 0.2515 (OUTLIER) cc_final: 0.2010 (t0) REVERT: S 284 LEU cc_start: 0.4441 (OUTLIER) cc_final: 0.4163 (mt) REVERT: S 442 PHE cc_start: 0.4031 (p90) cc_final: 0.3779 (p90) REVERT: S 453 ASP cc_start: 0.7823 (m-30) cc_final: 0.7143 (t0) REVERT: P 17 LEU cc_start: 0.6926 (tp) cc_final: 0.6620 (tt) REVERT: P 125 VAL cc_start: 0.6742 (m) cc_final: 0.6421 (m) REVERT: P 135 GLU cc_start: 0.6786 (mm-30) cc_final: 0.6366 (mm-30) REVERT: P 139 VAL cc_start: 0.6620 (OUTLIER) cc_final: 0.6295 (m) REVERT: P 146 ILE cc_start: 0.7996 (mt) cc_final: 0.7605 (mt) REVERT: P 180 ILE cc_start: 0.7083 (mm) cc_final: 0.5717 (mm) REVERT: P 240 TYR cc_start: 0.5966 (m-10) cc_final: 0.5655 (m-10) REVERT: P 264 ILE cc_start: 0.8255 (mt) cc_final: 0.7951 (mt) REVERT: P 303 PHE cc_start: 0.7153 (m-80) cc_final: 0.6817 (m-10) REVERT: P 305 THR cc_start: 0.4765 (t) cc_final: 0.4098 (t) REVERT: P 344 ARG cc_start: 0.5530 (mmt-90) cc_final: 0.5309 (mmp80) REVERT: P 409 SER cc_start: 0.8112 (m) cc_final: 0.7757 (p) REVERT: P 416 SER cc_start: 0.7920 (m) cc_final: 0.7596 (t) REVERT: Q 68 MET cc_start: 0.2655 (ttm) cc_final: 0.2229 (ttm) REVERT: Q 85 MET cc_start: 0.0894 (tpt) cc_final: -0.0153 (tmm) REVERT: Q 110 SER cc_start: 0.4163 (m) cc_final: 0.3822 (m) REVERT: Q 162 LEU cc_start: 0.6277 (tp) cc_final: 0.5930 (tt) REVERT: Q 184 VAL cc_start: 0.8005 (t) cc_final: 0.7519 (t) REVERT: Q 197 SER cc_start: 0.7976 (p) cc_final: 0.6619 (t) REVERT: Q 218 LEU cc_start: 0.8679 (tp) cc_final: 0.8257 (tp) REVERT: Q 241 GLU cc_start: 0.6969 (tt0) cc_final: 0.6745 (tt0) REVERT: Q 261 VAL cc_start: 0.8163 (t) cc_final: 0.7721 (t) REVERT: Q 277 ASP cc_start: 0.6632 (m-30) cc_final: 0.5224 (m-30) REVERT: Q 278 VAL cc_start: 0.7656 (t) cc_final: 0.7012 (t) REVERT: Q 315 ASN cc_start: 0.5435 (t0) cc_final: 0.5219 (t0) REVERT: Q 344 GLU cc_start: 0.6175 (tt0) cc_final: 0.5308 (tt0) REVERT: Q 368 LEU cc_start: 0.8059 (mt) cc_final: 0.7047 (mt) REVERT: R 144 ILE cc_start: 0.6234 (pt) cc_final: 0.5958 (pt) REVERT: R 168 ILE cc_start: 0.7459 (mt) cc_final: 0.7191 (mm) REVERT: R 171 MET cc_start: 0.6785 (mtt) cc_final: 0.6532 (mtm) REVERT: R 213 TYR cc_start: 0.7018 (m-80) cc_final: 0.6632 (m-10) REVERT: R 219 LEU cc_start: 0.8707 (tp) cc_final: 0.8431 (tp) REVERT: R 256 THR cc_start: 0.8908 (p) cc_final: 0.8054 (t) REVERT: R 266 LEU cc_start: 0.7236 (tp) cc_final: 0.7004 (tp) REVERT: R 293 THR cc_start: 0.8384 (OUTLIER) cc_final: 0.7718 (t) REVERT: R 297 TYR cc_start: 0.6439 (t80) cc_final: 0.5676 (t80) REVERT: R 301 TYR cc_start: 0.7321 (m-80) cc_final: 0.7077 (m-10) REVERT: R 371 PHE cc_start: 0.6883 (m-80) cc_final: 0.6599 (m-10) REVERT: R 400 TYR cc_start: 0.6060 (t80) cc_final: 0.5528 (t80) REVERT: U 37 ILE cc_start: 0.7568 (pt) cc_final: 0.7050 (mt) REVERT: U 76 MET cc_start: 0.7034 (tpp) cc_final: 0.6407 (tpp) REVERT: U 94 HIS cc_start: 0.6785 (t70) cc_final: 0.6468 (t-170) REVERT: U 123 VAL cc_start: 0.8920 (t) cc_final: 0.8656 (t) REVERT: U 148 THR cc_start: 0.4595 (m) cc_final: 0.3876 (p) REVERT: U 186 LEU cc_start: 0.7831 (tp) cc_final: 0.7059 (mt) REVERT: U 215 ILE cc_start: 0.7047 (pt) cc_final: 0.6662 (tt) REVERT: U 219 LEU cc_start: 0.6059 (mt) cc_final: 0.5821 (mt) REVERT: U 235 LEU cc_start: 0.7968 (mt) cc_final: 0.7467 (mt) REVERT: U 243 ASP cc_start: 0.6428 (t70) cc_final: 0.6115 (t70) REVERT: O 81 TYR cc_start: 0.3452 (p90) cc_final: 0.3038 (p90) REVERT: O 217 LEU cc_start: 0.6752 (OUTLIER) cc_final: 0.6418 (mt) REVERT: O 258 LEU cc_start: 0.7513 (OUTLIER) cc_final: 0.7189 (tt) REVERT: O 358 ILE cc_start: 0.4402 (mm) cc_final: 0.3916 (mm) REVERT: H 195 VAL cc_start: 0.7267 (OUTLIER) cc_final: 0.7061 (p) REVERT: H 208 TYR cc_start: 0.6648 (OUTLIER) cc_final: 0.6307 (t80) REVERT: H 227 LEU cc_start: 0.8612 (mt) cc_final: 0.8291 (mt) REVERT: H 238 LEU cc_start: 0.6429 (OUTLIER) cc_final: 0.5956 (tp) REVERT: H 270 THR cc_start: 0.6659 (p) cc_final: 0.6415 (p) REVERT: H 295 PHE cc_start: 0.7572 (t80) cc_final: 0.6574 (t80) REVERT: H 300 THR cc_start: 0.7264 (m) cc_final: 0.7035 (m) REVERT: H 332 THR cc_start: 0.8818 (p) cc_final: 0.8561 (t) REVERT: H 340 LEU cc_start: 0.7743 (mp) cc_final: 0.7321 (mp) REVERT: H 406 LEU cc_start: 0.8259 (tp) cc_final: 0.7878 (tp) REVERT: H 412 PRO cc_start: 0.6963 (Cg_endo) cc_final: 0.6438 (Cg_exo) REVERT: I 176 SER cc_start: 0.8023 (m) cc_final: 0.7738 (t) REVERT: I 192 GLN cc_start: 0.7209 (OUTLIER) cc_final: 0.6064 (tm130) REVERT: I 234 LYS cc_start: 0.8064 (mtpt) cc_final: 0.7857 (mmtp) REVERT: I 247 ILE cc_start: 0.7457 (OUTLIER) cc_final: 0.7195 (tt) REVERT: I 290 LYS cc_start: 0.4465 (OUTLIER) cc_final: 0.4229 (pmmt) REVERT: I 309 LEU cc_start: 0.7903 (tt) cc_final: 0.7561 (tt) REVERT: I 310 LEU cc_start: 0.8173 (OUTLIER) cc_final: 0.7865 (tp) REVERT: I 346 ARG cc_start: 0.7077 (mtt90) cc_final: 0.6458 (mmm-85) REVERT: I 424 MET cc_start: 0.7036 (mtt) cc_final: 0.6568 (mtp) REVERT: K 66 ASP cc_start: 0.6550 (m-30) cc_final: 0.5731 (m-30) REVERT: K 71 GLU cc_start: 0.6800 (mt-10) cc_final: 0.6206 (mt-10) REVERT: K 75 LEU cc_start: 0.9051 (mt) cc_final: 0.8442 (mt) REVERT: K 86 VAL cc_start: 0.6231 (t) cc_final: 0.6019 (t) REVERT: K 184 ILE cc_start: 0.8497 (mt) cc_final: 0.8096 (mt) REVERT: K 382 VAL cc_start: 0.7753 (t) cc_final: 0.7496 (t) REVERT: K 386 ILE cc_start: 0.8831 (mt) cc_final: 0.7966 (mm) REVERT: K 406 ASP cc_start: 0.5603 (m-30) cc_final: 0.5246 (m-30) REVERT: L 119 VAL cc_start: 0.7736 (m) cc_final: 0.6853 (m) REVERT: L 154 THR cc_start: 0.7353 (m) cc_final: 0.7005 (p) REVERT: L 198 GLU cc_start: 0.5620 (tt0) cc_final: 0.5085 (tt0) REVERT: L 226 THR cc_start: 0.6352 (OUTLIER) cc_final: 0.6094 (t) REVERT: L 308 LEU cc_start: 0.5556 (tp) cc_final: 0.5101 (tp) REVERT: L 316 ASP cc_start: 0.4777 (m-30) cc_final: 0.3930 (m-30) REVERT: L 375 ASP cc_start: 0.5357 (p0) cc_final: 0.4775 (m-30) REVERT: L 394 CYS cc_start: 0.7631 (p) cc_final: 0.6814 (t) REVERT: L 396 THR cc_start: 0.7461 (m) cc_final: 0.7146 (p) REVERT: M 37 LEU cc_start: 0.7484 (mt) cc_final: 0.6337 (tt) REVERT: M 191 GLU cc_start: 0.5348 (tt0) cc_final: 0.4949 (tt0) REVERT: M 229 THR cc_start: 0.7860 (m) cc_final: 0.6429 (t) REVERT: M 335 PRO cc_start: 0.7811 (Cg_endo) cc_final: 0.7086 (Cg_exo) REVERT: M 361 LEU cc_start: 0.7100 (mt) cc_final: 0.6893 (mt) REVERT: M 395 THR cc_start: 0.8360 (OUTLIER) cc_final: 0.7864 (m) REVERT: M 401 ILE cc_start: 0.8241 (mt) cc_final: 0.8017 (mt) REVERT: M 410 VAL cc_start: 0.7175 (OUTLIER) cc_final: 0.6335 (t) REVERT: J 49 ASN cc_start: 0.8170 (m-40) cc_final: 0.7050 (t0) REVERT: J 58 ILE cc_start: 0.8891 (mm) cc_final: 0.8480 (mm) REVERT: J 70 SER cc_start: 0.6531 (m) cc_final: 0.6221 (m) REVERT: J 157 ILE cc_start: 0.7888 (mt) cc_final: 0.7578 (mt) REVERT: J 162 GLU cc_start: 0.6608 (mm-30) cc_final: 0.6278 (mm-30) REVERT: J 205 HIS cc_start: 0.6654 (m90) cc_final: 0.4988 (m90) REVERT: J 327 ILE cc_start: 0.7357 (mt) cc_final: 0.6780 (mt) REVERT: J 330 ILE cc_start: 0.7253 (pt) cc_final: 0.5773 (mm) outliers start: 360 outliers final: 72 residues processed: 6624 average time/residue: 0.9437 time to fit residues: 10636.9531 Evaluate side-chains 4553 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 4443 time to evaluate : 8.949 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 1166 optimal weight: 5.9990 chunk 1047 optimal weight: 5.9990 chunk 581 optimal weight: 1.9990 chunk 357 optimal weight: 0.9990 chunk 706 optimal weight: 8.9990 chunk 559 optimal weight: 0.9990 chunk 1083 optimal weight: 5.9990 chunk 419 optimal weight: 0.9990 chunk 658 optimal weight: 9.9990 chunk 806 optimal weight: 4.9990 chunk 1255 optimal weight: 0.9990 overall best weight: 1.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 56 GLN a 84 ASN a 209 HIS b 94 HIS b 139 HIS c 31 HIS ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 209 ASN ** e 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 114 GLN ** e 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 180 GLN f 21 GLN f 41 ASN f 119 ASN f 143 HIS g 64 ASN g 90 ASN g 118 GLN g 123 HIS g 127 ASN g 147 HIS h 47 HIS h 69 GLN ** i 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 146 HIS k 166 GLN k 191 GLN l 218 ASN l 241 HIS l 263 HIS m 9 GLN m 103 HIS m 143 GLN ** m 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 167 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 35 GLN n 227 ASN n 236 ASN A 27 GLN A 221 ASN ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 139 HIS B 244 ASN ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 125 HIS C 173 GLN ** C 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 GLN D 117 GLN ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 178 ASN D 209 ASN E 23 GLN E 147 HIS E 157 HIS ** E 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 206 GLN E 215 ASN ** F 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 23 GLN G 64 ASN G 68 GLN G 87 HIS G 123 HIS G 127 ASN ** G 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 182 HIS 1 47 HIS 1 69 GLN 2 189 GLN 2 218 ASN 3 113 ASN ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 263 HIS 6 57 ASN ** 6 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 103 HIS 6 161 GLN 7 111 ASN 7 145 ASN W 58 ASN W 149 GLN W 150 ASN W 184 ASN ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 215 ASN V 222 GLN T 74 ASN T 84 GLN T 94 HIS T 165 GLN X 18 ASN X 94 ASN Y 9 GLN Y 56 GLN ** Z 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 317 GLN ** Z 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 387 ASN Z 429 ASN Z 539 ASN Z 871 HIS ** Z 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 926 ASN N 17 GLN N 34 GLN ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 226 ASN N 240 GLN N 256 GLN N 300 ASN N 306 ASN N 564 ASN N 614 ASN N 688 ASN N 712 ASN S 65 ASN S 79 ASN S 100 HIS ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 177 ASN ** S 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 302 HIS ** S 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 312 GLN S 314 ASN S 450 ASN ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 222 ASN P 263 HIS P 285 GLN ** P 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 366 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 401 ASN ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 431 HIS Q 16 ASN Q 25 GLN Q 37 GLN ** Q 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 190 ASN Q 252 HIS Q 307 ASN Q 315 ASN Q 392 GLN R 73 ASN R 81 HIS R 130 GLN R 136 ASN R 184 GLN R 208 ASN R 287 GLN R 376 GLN U 156 HIS U 193 GLN ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 251 ASN U 304 GLN O 40 GLN O 105 GLN O 114 GLN O 117 ASN O 169 ASN O 212 GLN O 256 ASN O 376 GLN H 130 ASN H 131 GLN H 281 GLN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 465 GLN H 467 ASN I 95 GLN ** I 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 365 HIS K 64 GLN K 72 GLN ** K 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN L 103 GLN L 273 HIS L 302 GLN ** L 364 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 49 GLN ** M 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 96 ASN M 328 ASN M 362 GLN J 40 ASN ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 205 HIS ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 287 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 295 ASN J 331 HIS Total number of N/Q/H flips: 159 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5955 moved from start: 0.5111 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.106 112444 Z= 0.284 Angle : 0.843 17.135 151958 Z= 0.453 Chirality : 0.048 0.446 17231 Planarity : 0.006 0.131 19602 Dihedral : 7.658 140.463 15364 Min Nonbonded Distance : 1.835 Molprobity Statistics. All-atom Clashscore : 13.55 Ramachandran Plot: Outliers : 0.43 % Allowed : 3.76 % Favored : 95.81 % Rotamer: Outliers : 0.35 % Allowed : 4.71 % Favored : 94.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.10 % Twisted Proline : 0.23 % Twisted General : 0.15 % 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: -0.95 (0.06), residues: 13936 helix: 0.35 (0.06), residues: 6655 sheet: -0.17 (0.11), residues: 1990 loop : -2.07 (0.07), residues: 5291 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.003 TRP j 183 HIS 0.017 0.002 HIS Q 135 PHE 0.043 0.003 PHE J 210 TYR 0.075 0.003 TYR A 106 ARG 0.033 0.001 ARG I 61 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5359 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 5317 time to evaluate : 8.959 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: a 156 LYS cc_start: 0.7498 (ttpt) cc_final: 0.6206 (tttt) REVERT: a 205 PHE cc_start: 0.5396 (t80) cc_final: 0.5194 (t80) REVERT: b 99 ARG cc_start: 0.7066 (mtt90) cc_final: 0.6839 (mtt90) REVERT: b 224 TYR cc_start: 0.7161 (p90) cc_final: 0.5974 (p90) REVERT: b 227 ILE cc_start: 0.8249 (mt) cc_final: 0.7973 (mt) REVERT: b 235 PHE cc_start: 0.6536 (t80) cc_final: 0.6125 (t80) REVERT: c 118 ILE cc_start: 0.7387 (tt) cc_final: 0.6620 (tt) REVERT: c 184 MET cc_start: 0.3527 (tpt) cc_final: 0.2721 (tpt) REVERT: c 192 LEU cc_start: 0.6682 (tp) cc_final: 0.6211 (tt) REVERT: d 132 SER cc_start: 0.6030 (m) cc_final: 0.5336 (p) REVERT: d 146 LYS cc_start: 0.5836 (mmtp) cc_final: 0.5466 (mmmm) REVERT: e 20 ARG cc_start: 0.5553 (mmm-85) cc_final: 0.5309 (mmt180) REVERT: e 24 VAL cc_start: 0.8505 (t) cc_final: 0.8245 (t) REVERT: e 138 PHE cc_start: 0.6090 (m-80) cc_final: 0.5595 (m-10) REVERT: e 172 ILE cc_start: 0.6749 (pt) cc_final: 0.6511 (pt) REVERT: f 29 ILE cc_start: 0.7092 (mt) cc_final: 0.6730 (mt) REVERT: f 82 ARG cc_start: 0.6244 (tpt170) cc_final: 0.5832 (tpp80) REVERT: f 88 LEU cc_start: 0.8319 (tp) cc_final: 0.7758 (tp) REVERT: g 31 VAL cc_start: 0.8070 (t) cc_final: 0.7708 (t) REVERT: g 156 SER cc_start: 0.6419 (m) cc_final: 0.5908 (m) REVERT: g 210 LYS cc_start: 0.5307 (ptpt) cc_final: 0.5018 (mmtt) REVERT: g 234 ASP cc_start: 0.6277 (p0) cc_final: 0.6003 (p0) REVERT: h 13 MET cc_start: 0.7566 (pmm) cc_final: 0.7359 (pmm) REVERT: h 38 ARG cc_start: 0.7525 (ptt180) cc_final: 0.7278 (ptt180) REVERT: h 69 GLN cc_start: 0.7308 (tt0) cc_final: 0.6306 (tt0) REVERT: h 96 TYR cc_start: 0.7186 (t80) cc_final: 0.6610 (t80) REVERT: h 102 LEU cc_start: 0.8639 (mm) cc_final: 0.7899 (mm) REVERT: h 141 THR cc_start: 0.8547 (p) cc_final: 0.8296 (p) REVERT: h 183 ARG cc_start: 0.7705 (mtp-110) cc_final: 0.7457 (mtp85) REVERT: i 110 GLN cc_start: 0.7006 (tp40) cc_final: 0.6653 (tp40) REVERT: i 113 LYS cc_start: 0.8285 (ttpt) cc_final: 0.7595 (ttpt) REVERT: i 155 SER cc_start: 0.7996 (p) cc_final: 0.7639 (p) REVERT: i 160 SER cc_start: 0.8222 (p) cc_final: 0.8005 (t) REVERT: i 164 MET cc_start: 0.7472 (tpt) cc_final: 0.7044 (tpp) REVERT: i 168 GLU cc_start: 0.8002 (mm-30) cc_final: 0.7600 (mm-30) REVERT: i 188 ILE cc_start: 0.8461 (mm) cc_final: 0.8250 (mm) REVERT: i 206 VAL cc_start: 0.8506 (OUTLIER) cc_final: 0.8218 (m) REVERT: i 219 TYR cc_start: 0.6743 (t80) cc_final: 0.6539 (t80) REVERT: j 23 ILE cc_start: 0.7923 (tt) cc_final: 0.7483 (tt) REVERT: j 36 VAL cc_start: 0.7973 (t) cc_final: 0.7648 (t) REVERT: j 63 LEU cc_start: 0.8275 (mt) cc_final: 0.8037 (mt) REVERT: j 121 ILE cc_start: 0.8008 (pt) cc_final: 0.7744 (pt) REVERT: j 153 LEU cc_start: 0.8847 (mt) cc_final: 0.8426 (mt) REVERT: k 17 SER cc_start: 0.6101 (p) cc_final: 0.5826 (p) REVERT: k 96 ARG cc_start: 0.8157 (mmm160) cc_final: 0.7905 (mmm160) REVERT: k 116 LEU cc_start: 0.7729 (tp) cc_final: 0.7301 (tp) REVERT: k 117 TYR cc_start: 0.6184 (m-10) cc_final: 0.5908 (m-10) REVERT: k 156 GLU cc_start: 0.6199 (pt0) cc_final: 0.5657 (pt0) REVERT: k 161 LEU cc_start: 0.7189 (tt) cc_final: 0.6803 (tt) REVERT: k 164 CYS cc_start: 0.8806 (m) cc_final: 0.8538 (m) REVERT: l 127 CYS cc_start: 0.8733 (m) cc_final: 0.8127 (m) REVERT: l 165 TYR cc_start: 0.6361 (m-10) cc_final: 0.6080 (m-10) REVERT: l 217 SER cc_start: 0.9135 (p) cc_final: 0.8867 (p) REVERT: l 223 LEU cc_start: 0.6835 (tp) cc_final: 0.6486 (tp) REVERT: l 242 ARG cc_start: 0.8372 (mmt180) cc_final: 0.7953 (tpp80) REVERT: m 73 VAL cc_start: 0.8679 (t) cc_final: 0.8437 (m) REVERT: m 77 LYS cc_start: 0.8854 (mttm) cc_final: 0.8550 (mttm) REVERT: m 83 TYR cc_start: 0.6692 (t80) cc_final: 0.5293 (t80) REVERT: m 101 ILE cc_start: 0.8482 (mt) cc_final: 0.8065 (mt) REVERT: m 164 PHE cc_start: 0.7038 (m-80) cc_final: 0.6820 (m-80) REVERT: n 50 ASP cc_start: 0.6386 (p0) cc_final: 0.5922 (p0) REVERT: n 51 ASN cc_start: 0.6632 (m110) cc_final: 0.6418 (m110) REVERT: n 78 VAL cc_start: 0.8278 (t) cc_final: 0.7895 (t) REVERT: n 86 ILE cc_start: 0.8503 (mt) cc_final: 0.7478 (mt) REVERT: n 92 ASP cc_start: 0.7151 (m-30) cc_final: 0.6588 (m-30) REVERT: n 99 LEU cc_start: 0.8416 (mt) cc_final: 0.8186 (mt) REVERT: n 133 MET cc_start: 0.7767 (mmm) cc_final: 0.7506 (mmm) REVERT: n 140 MET cc_start: 0.8248 (mmm) cc_final: 0.7952 (tpp) REVERT: n 159 PHE cc_start: 0.8369 (t80) cc_final: 0.7373 (t80) REVERT: n 207 GLU cc_start: 0.6907 (tt0) cc_final: 0.6578 (tt0) REVERT: n 215 ARG cc_start: 0.7725 (mtp180) cc_final: 0.7288 (mtm110) REVERT: n 216 VAL cc_start: 0.8409 (t) cc_final: 0.8022 (t) REVERT: A 76 SER cc_start: 0.8562 (p) cc_final: 0.8267 (t) REVERT: A 119 LYS cc_start: 0.9333 (tttt) cc_final: 0.8844 (tttt) REVERT: A 123 ASN cc_start: 0.8752 (m-40) cc_final: 0.8392 (m-40) REVERT: A 155 TYR cc_start: 0.8562 (m-80) cc_final: 0.8024 (m-10) REVERT: A 171 THR cc_start: 0.8291 (m) cc_final: 0.7840 (m) REVERT: A 207 ILE cc_start: 0.8152 (tp) cc_final: 0.7886 (tp) REVERT: A 240 ASN cc_start: 0.6197 (m-40) cc_final: 0.5972 (m-40) REVERT: A 243 GLU cc_start: 0.6287 (pt0) cc_final: 0.5966 (pt0) REVERT: A 245 LEU cc_start: 0.8472 (mp) cc_final: 0.8229 (tp) REVERT: B 37 ILE cc_start: 0.8971 (mp) cc_final: 0.8694 (mm) REVERT: B 82 TYR cc_start: 0.8458 (t80) cc_final: 0.8201 (t80) REVERT: B 85 LEU cc_start: 0.8529 (tt) cc_final: 0.8300 (tt) REVERT: B 177 LYS cc_start: 0.6085 (tptt) cc_final: 0.5419 (tmtt) REVERT: B 208 THR cc_start: 0.8531 (p) cc_final: 0.7906 (t) REVERT: B 214 ILE cc_start: 0.9150 (mp) cc_final: 0.8780 (mp) REVERT: B 243 ILE cc_start: 0.8570 (mt) cc_final: 0.8308 (mt) REVERT: C 21 GLN cc_start: 0.7666 (mm-40) cc_final: 0.7437 (tp40) REVERT: C 22 VAL cc_start: 0.8530 (t) cc_final: 0.8169 (t) REVERT: C 30 SER cc_start: 0.9336 (m) cc_final: 0.9025 (p) REVERT: C 57 LEU cc_start: 0.8502 (tp) cc_final: 0.8244 (tt) REVERT: C 93 ILE cc_start: 0.9172 (mt) cc_final: 0.8948 (mm) REVERT: C 98 TYR cc_start: 0.8625 (t80) cc_final: 0.8016 (t80) REVERT: C 106 ILE cc_start: 0.9230 (tt) cc_final: 0.9029 (tt) REVERT: C 110 ILE cc_start: 0.9115 (mt) cc_final: 0.8846 (mt) REVERT: C 134 SER cc_start: 0.7502 (m) cc_final: 0.7292 (m) REVERT: C 135 PHE cc_start: 0.7583 (m-80) cc_final: 0.7214 (m-80) REVERT: C 175 LEU cc_start: 0.8243 (mt) cc_final: 0.7803 (mt) REVERT: C 195 LYS cc_start: 0.8532 (mtpt) cc_final: 0.7548 (tptp) REVERT: C 199 LYS cc_start: 0.7465 (mtpt) cc_final: 0.6939 (ttpt) REVERT: C 213 PHE cc_start: 0.6442 (m-80) cc_final: 0.6228 (m-80) REVERT: C 225 VAL cc_start: 0.8747 (t) cc_final: 0.8500 (t) REVERT: C 226 TYR cc_start: 0.7830 (t80) cc_final: 0.7607 (t80) REVERT: C 228 LYS cc_start: 0.7703 (tttt) cc_final: 0.6950 (ttmt) REVERT: D 21 GLU cc_start: 0.7913 (mm-30) cc_final: 0.7222 (mm-30) REVERT: D 107 GLU cc_start: 0.7789 (tp30) cc_final: 0.7558 (tp30) REVERT: D 138 PHE cc_start: 0.8914 (m-80) cc_final: 0.7883 (m-80) REVERT: D 194 LEU cc_start: 0.6854 (tp) cc_final: 0.6621 (tp) REVERT: E 25 GLU cc_start: 0.7519 (mm-30) cc_final: 0.7289 (mm-30) REVERT: E 35 SER cc_start: 0.8559 (t) cc_final: 0.8272 (p) REVERT: E 50 VAL cc_start: 0.8542 (m) cc_final: 0.8336 (m) REVERT: E 89 ILE cc_start: 0.9144 (mt) cc_final: 0.8897 (mt) REVERT: E 90 GLU cc_start: 0.7528 (tp30) cc_final: 0.7299 (tp30) REVERT: E 94 THR cc_start: 0.9168 (m) cc_final: 0.8894 (m) REVERT: E 98 THR cc_start: 0.9183 (p) cc_final: 0.8723 (t) REVERT: E 102 TYR cc_start: 0.7723 (m-10) cc_final: 0.7377 (m-10) REVERT: E 113 THR cc_start: 0.8506 (m) cc_final: 0.8218 (m) REVERT: E 117 CYS cc_start: 0.8617 (m) cc_final: 0.8124 (m) REVERT: E 160 PRO cc_start: 0.9372 (Cg_endo) cc_final: 0.9076 (Cg_exo) REVERT: E 176 SER cc_start: 0.9096 (p) cc_final: 0.8494 (p) REVERT: E 183 LEU cc_start: 0.8849 (mp) cc_final: 0.8525 (mm) REVERT: E 194 LYS cc_start: 0.7740 (tptm) cc_final: 0.7355 (tptp) REVERT: E 212 LEU cc_start: 0.9308 (tp) cc_final: 0.9041 (tp) REVERT: F 7 ASP cc_start: 0.7636 (p0) cc_final: 0.7421 (p0) REVERT: F 38 LEU cc_start: 0.8507 (pt) cc_final: 0.8293 (pt) REVERT: F 67 ASP cc_start: 0.7618 (t0) cc_final: 0.6300 (t0) REVERT: F 70 MET cc_start: 0.7067 (ttm) cc_final: 0.6564 (tpp) REVERT: F 87 TYR cc_start: 0.9236 (t80) cc_final: 0.8987 (t80) REVERT: F 135 ILE cc_start: 0.9502 (pt) cc_final: 0.8882 (pt) REVERT: F 177 ASP cc_start: 0.6794 (p0) cc_final: 0.6308 (p0) REVERT: G 9 ASP cc_start: 0.7803 (p0) cc_final: 0.7550 (p0) REVERT: G 68 GLN cc_start: 0.8163 (mp10) cc_final: 0.7937 (mm-40) REVERT: G 160 TYR cc_start: 0.8612 (m-10) cc_final: 0.8363 (m-80) REVERT: G 242 PHE cc_start: 0.7850 (t80) cc_final: 0.7392 (t80) REVERT: 1 39 VAL cc_start: 0.9198 (m) cc_final: 0.8848 (m) REVERT: 1 67 ILE cc_start: 0.9179 (mt) cc_final: 0.8944 (mm) REVERT: 1 96 TYR cc_start: 0.8445 (t80) cc_final: 0.8046 (t80) REVERT: 1 100 ASP cc_start: 0.7716 (p0) cc_final: 0.7111 (p0) REVERT: 1 107 ILE cc_start: 0.8808 (mt) cc_final: 0.8568 (mt) REVERT: 1 115 ASN cc_start: 0.8429 (m-40) cc_final: 0.8127 (m-40) REVERT: 1 124 LEU cc_start: 0.9671 (mm) cc_final: 0.9366 (mm) REVERT: 1 147 CYS cc_start: 0.8317 (m) cc_final: 0.7918 (t) REVERT: 1 148 ASP cc_start: 0.7482 (t0) cc_final: 0.7234 (t70) REVERT: 1 165 LYS cc_start: 0.8944 (ttpp) cc_final: 0.8558 (ttmt) REVERT: 1 172 ILE cc_start: 0.9654 (mm) cc_final: 0.9435 (mm) REVERT: 1 192 VAL cc_start: 0.8494 (t) cc_final: 0.8279 (t) REVERT: 2 164 MET cc_start: 0.7835 (tpp) cc_final: 0.7313 (tpp) REVERT: 2 232 TYR cc_start: 0.7198 (m-80) cc_final: 0.6652 (m-80) REVERT: 3 11 ILE cc_start: 0.8667 (pt) cc_final: 0.8433 (pt) REVERT: 3 44 PHE cc_start: 0.8270 (m-10) cc_final: 0.8066 (m-10) REVERT: 3 50 PHE cc_start: 0.8771 (m-80) cc_final: 0.8030 (m-80) REVERT: 3 51 LEU cc_start: 0.8767 (tp) cc_final: 0.8476 (tp) REVERT: 3 68 ARG cc_start: 0.8602 (tmm-80) cc_final: 0.7821 (ttp80) REVERT: 3 91 VAL cc_start: 0.9391 (t) cc_final: 0.9143 (t) REVERT: 3 93 SER cc_start: 0.9165 (p) cc_final: 0.8438 (t) REVERT: 3 125 ASP cc_start: 0.9136 (p0) cc_final: 0.8832 (p0) REVERT: 3 138 VAL cc_start: 0.8659 (m) cc_final: 0.8458 (m) REVERT: 3 188 TYR cc_start: 0.8716 (m-10) cc_final: 0.8467 (m-10) REVERT: 4 13 VAL cc_start: 0.8566 (t) cc_final: 0.8361 (t) REVERT: 4 14 ILE cc_start: 0.8605 (mm) cc_final: 0.8400 (mt) REVERT: 4 101 ASN cc_start: 0.8499 (p0) cc_final: 0.7902 (p0) REVERT: 4 165 VAL cc_start: 0.8078 (m) cc_final: 0.7833 (t) REVERT: 5 79 LEU cc_start: 0.7803 (pt) cc_final: 0.7582 (pt) REVERT: 5 119 THR cc_start: 0.8257 (p) cc_final: 0.7830 (p) REVERT: 5 120 MET cc_start: 0.7479 (ttm) cc_final: 0.6936 (ttm) REVERT: 5 127 CYS cc_start: 0.8475 (m) cc_final: 0.8057 (m) REVERT: 5 146 LYS cc_start: 0.8694 (mtpt) cc_final: 0.7829 (mtmt) REVERT: 5 160 ASN cc_start: 0.8867 (m110) cc_final: 0.8428 (t0) REVERT: 5 200 ASP cc_start: 0.7702 (m-30) cc_final: 0.7420 (m-30) REVERT: 5 203 CYS cc_start: 0.6301 (t) cc_final: 0.5825 (t) REVERT: 5 234 ARG cc_start: 0.8107 (tpt90) cc_final: 0.7752 (mmm160) REVERT: 5 249 SER cc_start: 0.7340 (t) cc_final: 0.7056 (p) REVERT: 6 44 ASN cc_start: 0.7858 (m110) cc_final: 0.7517 (t0) REVERT: 6 83 TYR cc_start: 0.9158 (t80) cc_final: 0.8661 (t80) REVERT: 6 88 ASN cc_start: 0.8471 (p0) cc_final: 0.8044 (p0) REVERT: 6 90 LYS cc_start: 0.7839 (tptm) cc_final: 0.7575 (tptm) REVERT: 6 139 TYR cc_start: 0.8645 (p90) cc_final: 0.8246 (p90) REVERT: 6 165 LYS cc_start: 0.7730 (tppt) cc_final: 0.7171 (tppt) REVERT: 6 212 ILE cc_start: 0.8730 (tp) cc_final: 0.8525 (mp) REVERT: 6 220 VAL cc_start: 0.8978 (m) cc_final: 0.8719 (m) REVERT: 7 54 ILE cc_start: 0.9043 (mt) cc_final: 0.8767 (mm) REVERT: 7 72 VAL cc_start: 0.8723 (t) cc_final: 0.8470 (t) REVERT: 7 76 ILE cc_start: 0.8961 (mt) cc_final: 0.8604 (mt) REVERT: 7 78 VAL cc_start: 0.8814 (t) cc_final: 0.8559 (t) REVERT: 7 121 GLU cc_start: 0.6575 (mt-10) cc_final: 0.6166 (mt-10) REVERT: 7 123 SER cc_start: 0.9049 (p) cc_final: 0.8713 (m) REVERT: 7 164 ASN cc_start: 0.9151 (p0) cc_final: 0.8516 (p0) REVERT: 7 188 LEU cc_start: 0.8624 (mt) cc_final: 0.8369 (mt) REVERT: W 27 GLU cc_start: 0.5849 (pm20) cc_final: 0.5399 (mm-30) REVERT: V 29 ILE cc_start: 0.7400 (mt) cc_final: 0.6915 (mt) REVERT: V 103 MET cc_start: 0.5893 (ttm) cc_final: 0.5630 (ttm) REVERT: V 108 TYR cc_start: 0.7370 (p90) cc_final: 0.7073 (p90) REVERT: V 116 CYS cc_start: 0.9034 (m) cc_final: 0.8293 (t) REVERT: V 296 LEU cc_start: 0.7840 (tp) cc_final: 0.7406 (tp) REVERT: T 200 LEU cc_start: 0.7235 (mt) cc_final: 0.7020 (mt) REVERT: Z 124 MET cc_start: 0.5363 (mtt) cc_final: 0.4368 (mtt) REVERT: Z 193 PHE cc_start: 0.5108 (m-10) cc_final: 0.4235 (m-80) REVERT: Z 306 MET cc_start: 0.3367 (mmt) cc_final: 0.3161 (mmt) REVERT: Z 595 MET cc_start: -0.1627 (ttt) cc_final: -0.1873 (ttt) REVERT: Z 704 GLU cc_start: 0.5373 (mm-30) cc_final: 0.4484 (mm-30) REVERT: Z 759 ARG cc_start: 0.7014 (mtm-85) cc_final: 0.6705 (mtm-85) REVERT: Z 862 MET cc_start: 0.3700 (ttm) cc_final: 0.3167 (tpt) REVERT: Z 894 MET cc_start: -0.1630 (mtt) cc_final: -0.3103 (ptt) REVERT: Z 896 LYS cc_start: -0.1342 (mmtt) cc_final: -0.1738 (mmtt) REVERT: Z 956 LEU cc_start: 0.4152 (mt) cc_final: 0.3662 (tt) REVERT: N 145 LEU cc_start: 0.7095 (mm) cc_final: 0.6819 (mm) REVERT: N 170 LEU cc_start: 0.6798 (mt) cc_final: 0.6570 (mt) REVERT: N 375 HIS cc_start: 0.3668 (t-170) cc_final: 0.1776 (t-170) REVERT: N 427 ILE cc_start: 0.7755 (pt) cc_final: 0.7381 (pt) REVERT: N 517 LEU cc_start: 0.7995 (mt) cc_final: 0.7738 (mt) REVERT: N 594 VAL cc_start: 0.7643 (t) cc_final: 0.7327 (t) REVERT: N 621 THR cc_start: 0.8476 (p) cc_final: 0.8012 (p) REVERT: N 657 MET cc_start: 0.7993 (mmm) cc_final: 0.7075 (mmm) REVERT: S 140 LEU cc_start: 0.4811 (tp) cc_final: 0.4493 (tp) REVERT: S 141 LEU cc_start: 0.7032 (mt) cc_final: 0.6790 (mt) REVERT: S 186 TYR cc_start: 0.1789 (m-80) cc_final: 0.0572 (m-80) REVERT: S 194 LEU cc_start: 0.5637 (tp) cc_final: 0.5421 (tp) REVERT: S 213 THR cc_start: 0.7759 (p) cc_final: 0.7432 (p) REVERT: S 229 THR cc_start: 0.5813 (m) cc_final: 0.5568 (t) REVERT: S 256 LYS cc_start: 0.7929 (OUTLIER) cc_final: 0.7627 (tmmt) REVERT: S 271 ARG cc_start: 0.5850 (mmm-85) cc_final: 0.5644 (mmm-85) REVERT: S 291 GLU cc_start: 0.7210 (tt0) cc_final: 0.6164 (tt0) REVERT: S 397 LEU cc_start: 0.8146 (tp) cc_final: 0.7838 (mt) REVERT: S 409 LEU cc_start: 0.7715 (tt) cc_final: 0.7329 (tt) REVERT: S 420 GLU cc_start: 0.7030 (mt-10) cc_final: 0.6674 (mt-10) REVERT: S 453 ASP cc_start: 0.7220 (m-30) cc_final: 0.6768 (t0) REVERT: P 1 MET cc_start: 0.4192 (tmm) cc_final: 0.3903 (tmm) REVERT: P 125 VAL cc_start: 0.6974 (m) cc_final: 0.6007 (t) REVERT: P 158 ASP cc_start: 0.5658 (t70) cc_final: 0.5322 (t70) REVERT: P 194 SER cc_start: 0.8209 (m) cc_final: 0.7710 (m) REVERT: P 220 TYR cc_start: 0.6308 (t80) cc_final: 0.6010 (t80) REVERT: P 313 ILE cc_start: 0.8099 (mp) cc_final: 0.7890 (tp) REVERT: P 343 LYS cc_start: 0.6828 (mmmt) cc_final: 0.6465 (mmmt) REVERT: P 344 ARG cc_start: 0.6734 (mmt-90) cc_final: 0.6005 (mmp-170) REVERT: P 348 HIS cc_start: 0.6343 (t-90) cc_final: 0.5565 (t-90) REVERT: P 380 ILE cc_start: 0.8168 (mt) cc_final: 0.7956 (mt) REVERT: Q 1 MET cc_start: -0.0931 (mtm) cc_final: -0.1668 (mmm) REVERT: Q 85 MET cc_start: -0.0170 (tpt) cc_final: -0.0660 (tmm) REVERT: Q 174 LEU cc_start: 0.7913 (OUTLIER) cc_final: 0.7694 (tt) REVERT: Q 188 LEU cc_start: 0.9306 (mt) cc_final: 0.8758 (mt) REVERT: Q 225 LEU cc_start: 0.7712 (tp) cc_final: 0.7494 (tp) REVERT: Q 261 VAL cc_start: 0.9037 (t) cc_final: 0.8530 (t) REVERT: Q 289 GLU cc_start: 0.5191 (OUTLIER) cc_final: 0.4770 (mm-30) REVERT: Q 299 MET cc_start: 0.7986 (mmp) cc_final: 0.7777 (mmp) REVERT: Q 334 HIS cc_start: 0.6365 (m90) cc_final: 0.5969 (m-70) REVERT: Q 368 LEU cc_start: 0.8258 (mt) cc_final: 0.7534 (mp) REVERT: Q 380 MET cc_start: 0.5908 (mtm) cc_final: 0.5509 (mtm) REVERT: Q 415 LEU cc_start: 0.8105 (tp) cc_final: 0.7863 (tp) REVERT: R 38 VAL cc_start: 0.7178 (m) cc_final: 0.6475 (t) REVERT: R 171 MET cc_start: 0.7472 (mtt) cc_final: 0.7189 (mtm) REVERT: R 224 PHE cc_start: 0.7019 (m-80) cc_final: 0.6619 (m-80) REVERT: R 248 SER cc_start: 0.8399 (m) cc_final: 0.6535 (p) REVERT: R 256 THR cc_start: 0.8773 (p) cc_final: 0.8109 (t) REVERT: R 337 VAL cc_start: 0.8686 (p) cc_final: 0.8309 (p) REVERT: R 381 ILE cc_start: 0.8075 (pt) cc_final: 0.7804 (mm) REVERT: R 399 GLN cc_start: 0.8143 (mm-40) cc_final: 0.7819 (mm-40) REVERT: U 14 VAL cc_start: 0.7907 (t) cc_final: 0.7673 (t) REVERT: U 37 ILE cc_start: 0.7586 (pt) cc_final: 0.6617 (mt) REVERT: U 73 ILE cc_start: 0.7867 (mt) cc_final: 0.7500 (mt) REVERT: U 77 ASN cc_start: 0.7581 (t0) cc_final: 0.7193 (t0) REVERT: U 94 HIS cc_start: 0.7599 (t70) cc_final: 0.7046 (t-170) REVERT: U 104 LEU cc_start: 0.6672 (mt) cc_final: 0.6288 (mt) REVERT: U 205 LYS cc_start: 0.8156 (ptmt) cc_final: 0.7681 (ttmt) REVERT: O 32 PHE cc_start: 0.6887 (m-10) cc_final: 0.6648 (m-10) REVERT: O 40 GLN cc_start: 0.6321 (OUTLIER) cc_final: 0.6072 (mp10) REVERT: O 106 PHE cc_start: 0.5940 (m-10) cc_final: 0.5704 (m-10) REVERT: O 270 ILE cc_start: 0.5158 (tt) cc_final: 0.4555 (mt) REVERT: O 294 MET cc_start: 0.4132 (mmt) cc_final: 0.3050 (mmt) REVERT: O 369 ARG cc_start: 0.7671 (mtt180) cc_final: 0.6928 (mtt180) REVERT: H 295 PHE cc_start: 0.7549 (t80) cc_final: 0.6209 (t80) REVERT: H 337 ILE cc_start: 0.8894 (pt) cc_final: 0.8591 (pt) REVERT: H 353 PHE cc_start: 0.7067 (m-80) cc_final: 0.6227 (m-10) REVERT: H 368 PRO cc_start: 0.7745 (Cg_exo) cc_final: 0.7413 (Cg_endo) REVERT: H 396 MET cc_start: 0.7181 (mtm) cc_final: 0.6976 (mtt) REVERT: H 405 GLU cc_start: 0.6453 (pt0) cc_final: 0.5895 (pt0) REVERT: H 408 SER cc_start: 0.8355 (m) cc_final: 0.7582 (m) REVERT: H 428 MET cc_start: 0.6952 (tpt) cc_final: 0.6234 (tpt) REVERT: I 55 CYS cc_start: 0.6380 (p) cc_final: 0.5762 (t) REVERT: I 64 ARG cc_start: 0.5463 (ttm110) cc_final: 0.5139 (tpp80) REVERT: I 147 VAL cc_start: 0.7611 (m) cc_final: 0.7411 (p) REVERT: I 190 GLN cc_start: 0.8817 (pm20) cc_final: 0.8579 (pm20) REVERT: I 196 GLU cc_start: 0.6265 (tt0) cc_final: 0.5763 (tt0) REVERT: I 234 LYS cc_start: 0.7868 (mtpt) cc_final: 0.7627 (mmtp) REVERT: I 248 VAL cc_start: 0.8382 (p) cc_final: 0.8128 (p) REVERT: I 309 LEU cc_start: 0.7985 (tt) cc_final: 0.7689 (tt) REVERT: I 318 ASP cc_start: 0.6259 (t70) cc_final: 0.5142 (t70) REVERT: I 424 MET cc_start: 0.7738 (mtt) cc_final: 0.6737 (tpt) REVERT: K 61 LEU cc_start: 0.7651 (tt) cc_final: 0.6631 (tp) REVERT: K 64 GLN cc_start: 0.8218 (mt0) cc_final: 0.7547 (mt0) REVERT: K 71 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6964 (mm-30) REVERT: K 72 GLN cc_start: 0.7407 (OUTLIER) cc_final: 0.7171 (mm-40) REVERT: K 73 ARG cc_start: 0.5732 (tpt90) cc_final: 0.5481 (tpt90) REVERT: K 174 VAL cc_start: 0.8387 (t) cc_final: 0.8145 (t) REVERT: K 191 PRO cc_start: 0.8332 (Cg_exo) cc_final: 0.7937 (Cg_endo) REVERT: K 269 ILE cc_start: 0.8336 (mt) cc_final: 0.8120 (mt) REVERT: K 270 PHE cc_start: 0.8350 (t80) cc_final: 0.7573 (t80) REVERT: K 271 ILE cc_start: 0.7946 (mt) cc_final: 0.7616 (mt) REVERT: K 353 PHE cc_start: 0.8095 (m-80) cc_final: 0.7622 (m-80) REVERT: K 371 LEU cc_start: 0.7814 (mt) cc_final: 0.6773 (mt) REVERT: K 389 GLU cc_start: 0.6825 (pm20) cc_final: 0.6567 (pm20) REVERT: K 406 ASP cc_start: 0.6631 (m-30) cc_final: 0.5538 (m-30) REVERT: L 262 ILE cc_start: 0.7090 (mt) cc_final: 0.6625 (tp) REVERT: L 264 ARG cc_start: 0.6122 (ptp-110) cc_final: 0.5717 (ptp-110) REVERT: L 278 ILE cc_start: 0.6908 (mt) cc_final: 0.6194 (mt) REVERT: L 359 GLU cc_start: 0.7276 (pp20) cc_final: 0.6849 (pp20) REVERT: L 394 CYS cc_start: 0.7360 (p) cc_final: 0.6148 (t) REVERT: M 37 LEU cc_start: 0.7368 (mt) cc_final: 0.6305 (tt) REVERT: M 189 GLN cc_start: 0.6937 (mm-40) cc_final: 0.6604 (mp10) REVERT: M 228 LYS cc_start: 0.7184 (mttt) cc_final: 0.6426 (mttt) REVERT: M 240 ASN cc_start: 0.6399 (p0) cc_final: 0.6167 (p0) REVERT: M 267 PHE cc_start: 0.6429 (p90) cc_final: 0.5976 (p90) REVERT: M 288 THR cc_start: 0.6758 (p) cc_final: 0.6532 (p) REVERT: M 335 PRO cc_start: 0.7912 (Cg_endo) cc_final: 0.7573 (Cg_exo) REVERT: M 401 ILE cc_start: 0.8635 (mt) cc_final: 0.8025 (tp) REVERT: M 405 ASN cc_start: 0.7765 (m110) cc_final: 0.7086 (m-40) REVERT: J 28 GLN cc_start: 0.6968 (mm-40) cc_final: 0.6124 (mm-40) REVERT: J 49 ASN cc_start: 0.6867 (m-40) cc_final: 0.5693 (m110) REVERT: J 107 LEU cc_start: 0.8587 (mt) cc_final: 0.8066 (mt) REVERT: J 156 GLN cc_start: 0.7887 (mp10) cc_final: 0.7437 (mp10) REVERT: J 230 VAL cc_start: 0.6210 (t) cc_final: 0.5969 (t) REVERT: J 330 ILE cc_start: 0.7356 (pt) cc_final: 0.6029 (mm) REVERT: J 335 MET cc_start: 0.5861 (ptp) cc_final: 0.5540 (ptp) REVERT: J 377 VAL cc_start: 0.9428 (p) cc_final: 0.9088 (t) outliers start: 42 outliers final: 11 residues processed: 5343 average time/residue: 0.9252 time to fit residues: 8510.9349 Evaluate side-chains 4179 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 4162 time to evaluate : 9.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 697 optimal weight: 5.9990 chunk 389 optimal weight: 5.9990 chunk 1044 optimal weight: 0.8980 chunk 854 optimal weight: 10.0000 chunk 346 optimal weight: 1.9990 chunk 1257 optimal weight: 5.9990 chunk 1358 optimal weight: 0.9980 chunk 1119 optimal weight: 5.9990 chunk 1246 optimal weight: 0.8980 chunk 428 optimal weight: 0.7980 chunk 1008 optimal weight: 5.9990 overall best weight: 1.1182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 56 GLN ** a 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 HIS ** c 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 91 HIS e 154 GLN e 225 GLN f 21 GLN ** f 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 HIS g 225 ASN ** i 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 229 GLN ** j 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 218 ASN m 16 ASN m 102 GLN ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 37 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 184 ASN B 94 HIS ** B 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 HIS ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 GLN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 206 GLN F 93 ASN G 118 GLN G 121 GLN 1 69 GLN 2 64 HIS 3 169 GLN 4 99 GLN ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 16 ASN 6 78 ASN 7 145 ASN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 HIS V 88 GLN ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 116 GLN ** T 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 112 ASN ** Z 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 435 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 549 ASN Z 771 HIS Z 810 ASN ** Z 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 96 GLN ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 340 HIS ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 654 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 674 GLN N 707 ASN ** N 738 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 766 GLN S 65 ASN S 99 ASN ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 191 HIS S 205 ASN ** S 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 242 GLN P 296 GLN ** P 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 336 HIS ** P 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 HIS Q 307 ASN ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 418 GLN R 23 ASN R 114 ASN R 149 ASN ** R 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 323 ASN ** U 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 50 ASN U 94 HIS U 142 GLN U 156 HIS U 234 ASN U 256 ASN ** U 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 40 GLN O 117 ASN O 235 HIS H 89 GLN H 109 ASN H 182 ASN H 330 GLN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 95 GLN I 311 ASN I 312 GLN ** K 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 419 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 175 GLN L 364 HIS L 393 ASN ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 328 ASN M 387 ASN M 390 GLN ** M 412 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 GLN ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 277 ASN ** J 287 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 379 GLN Total number of N/Q/H flips: 79 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6062 moved from start: 0.6047 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.094 112444 Z= 0.238 Angle : 0.731 18.631 151958 Z= 0.386 Chirality : 0.045 0.440 17231 Planarity : 0.005 0.103 19602 Dihedral : 7.000 141.154 15364 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 15.09 Ramachandran Plot: Outliers : 0.34 % Allowed : 3.95 % Favored : 95.72 % Rotamer: Outliers : 0.20 % Allowed : 3.71 % Favored : 96.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.09 % Twisted Proline : 0.23 % Twisted General : 0.05 % 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: -0.56 (0.07), residues: 13936 helix: 0.64 (0.06), residues: 6673 sheet: -0.00 (0.11), residues: 1964 loop : -1.82 (0.08), residues: 5299 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP T 226 HIS 0.016 0.001 HIS g 204 PHE 0.035 0.002 PHE 5 272 TYR 0.067 0.002 TYR A 106 ARG 0.022 0.001 ARG I 61 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4995 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 4971 time to evaluate : 8.953 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: a 98 LYS cc_start: 0.8663 (mtmm) cc_final: 0.8287 (mtmm) REVERT: a 156 LYS cc_start: 0.7078 (ttpt) cc_final: 0.6258 (ttpt) REVERT: b 224 TYR cc_start: 0.6736 (p90) cc_final: 0.6490 (p90) REVERT: c 184 MET cc_start: 0.3991 (tpt) cc_final: 0.2983 (tpt) REVERT: c 192 LEU cc_start: 0.6613 (tp) cc_final: 0.6205 (tt) REVERT: d 78 LEU cc_start: 0.5757 (mp) cc_final: 0.5514 (mp) REVERT: e 156 PHE cc_start: 0.5605 (m-10) cc_final: 0.5280 (m-10) REVERT: f 56 LEU cc_start: 0.6793 (mm) cc_final: 0.6261 (mm) REVERT: f 82 ARG cc_start: 0.6274 (tpt170) cc_final: 0.5759 (ttm-80) REVERT: f 88 LEU cc_start: 0.8389 (tp) cc_final: 0.7610 (tp) REVERT: f 95 SER cc_start: 0.7296 (m) cc_final: 0.7021 (m) REVERT: f 138 ASP cc_start: 0.6942 (p0) cc_final: 0.6681 (p0) REVERT: f 140 SER cc_start: 0.8810 (m) cc_final: 0.8099 (p) REVERT: f 145 LEU cc_start: 0.5848 (mt) cc_final: 0.5624 (mt) REVERT: f 173 GLU cc_start: 0.6694 (mm-30) cc_final: 0.6479 (mm-30) REVERT: f 177 ASP cc_start: 0.6468 (t0) cc_final: 0.6066 (t0) REVERT: f 179 PHE cc_start: 0.6449 (p90) cc_final: 0.5966 (p90) REVERT: f 181 LYS cc_start: 0.8105 (mmmt) cc_final: 0.7808 (tppt) REVERT: f 194 VAL cc_start: 0.7162 (t) cc_final: 0.6597 (t) REVERT: g 110 PRO cc_start: 0.8168 (Cg_exo) cc_final: 0.7750 (Cg_endo) REVERT: g 141 VAL cc_start: 0.7518 (t) cc_final: 0.7229 (t) REVERT: h 68 VAL cc_start: 0.9270 (t) cc_final: 0.8930 (t) REVERT: h 96 TYR cc_start: 0.7150 (t80) cc_final: 0.6796 (t80) REVERT: h 98 ASN cc_start: 0.8097 (t0) cc_final: 0.7383 (t0) REVERT: h 118 GLU cc_start: 0.4658 (tt0) cc_final: 0.4120 (tt0) REVERT: h 120 TYR cc_start: 0.7861 (m-10) cc_final: 0.6498 (m-10) REVERT: i 65 ARG cc_start: 0.6378 (ttm170) cc_final: 0.5989 (ptp-170) REVERT: i 70 ILE cc_start: 0.8484 (mt) cc_final: 0.8080 (mt) REVERT: i 80 ASP cc_start: 0.8491 (m-30) cc_final: 0.8215 (m-30) REVERT: i 110 GLN cc_start: 0.6982 (tp40) cc_final: 0.6449 (tp40) REVERT: i 113 LYS cc_start: 0.8280 (ttpt) cc_final: 0.7650 (ttpt) REVERT: i 155 SER cc_start: 0.7748 (p) cc_final: 0.7470 (p) REVERT: i 164 MET cc_start: 0.7696 (tpt) cc_final: 0.7190 (tpp) REVERT: j 23 ILE cc_start: 0.7865 (tt) cc_final: 0.7573 (tt) REVERT: j 28 ARG cc_start: 0.7759 (tpt-90) cc_final: 0.7551 (tpt-90) REVERT: j 63 LEU cc_start: 0.8175 (mt) cc_final: 0.6223 (mt) REVERT: j 64 ASN cc_start: 0.8045 (t0) cc_final: 0.7636 (t0) REVERT: j 66 MET cc_start: 0.8018 (ppp) cc_final: 0.7643 (ppp) REVERT: j 67 PHE cc_start: 0.7241 (m-10) cc_final: 0.6668 (m-80) REVERT: j 87 PHE cc_start: 0.7063 (t80) cc_final: 0.6856 (t80) REVERT: j 131 ASP cc_start: 0.6901 (p0) cc_final: 0.6352 (p0) REVERT: j 168 SER cc_start: 0.8440 (p) cc_final: 0.8217 (p) REVERT: j 172 LEU cc_start: 0.8962 (mt) cc_final: 0.8691 (mt) REVERT: j 178 ASP cc_start: 0.8723 (t70) cc_final: 0.8480 (t0) REVERT: j 183 TRP cc_start: 0.8284 (t60) cc_final: 0.7843 (t60) REVERT: k 43 LEU cc_start: 0.7372 (tt) cc_final: 0.6789 (tt) REVERT: k 44 MET cc_start: 0.5779 (tpp) cc_final: 0.5241 (tpp) REVERT: k 116 LEU cc_start: 0.7761 (tp) cc_final: 0.7464 (tp) REVERT: k 156 GLU cc_start: 0.6337 (pt0) cc_final: 0.5831 (pt0) REVERT: k 172 MET cc_start: 0.8023 (tpp) cc_final: 0.7678 (tpp) REVERT: l 223 LEU cc_start: 0.7122 (tp) cc_final: 0.6701 (tp) REVERT: m 70 ASP cc_start: 0.7510 (m-30) cc_final: 0.7250 (m-30) REVERT: m 77 LYS cc_start: 0.8556 (mttm) cc_final: 0.7827 (mmtm) REVERT: m 83 TYR cc_start: 0.6109 (t80) cc_final: 0.5126 (t80) REVERT: m 101 ILE cc_start: 0.8552 (mt) cc_final: 0.7854 (mt) REVERT: m 102 GLN cc_start: 0.7964 (OUTLIER) cc_final: 0.7399 (tp-100) REVERT: m 164 PHE cc_start: 0.6993 (m-80) cc_final: 0.6611 (m-80) REVERT: n 50 ASP cc_start: 0.6589 (p0) cc_final: 0.6197 (p0) REVERT: n 55 ILE cc_start: 0.8577 (tt) cc_final: 0.8241 (tt) REVERT: n 98 ARG cc_start: 0.7909 (mtp180) cc_final: 0.7670 (mtm-85) REVERT: n 99 LEU cc_start: 0.8838 (mt) cc_final: 0.8496 (mt) REVERT: n 102 ASP cc_start: 0.7587 (m-30) cc_final: 0.7232 (m-30) REVERT: n 105 THR cc_start: 0.8447 (p) cc_final: 0.6987 (p) REVERT: n 113 LEU cc_start: 0.7222 (tp) cc_final: 0.6818 (tp) REVERT: n 164 ASN cc_start: 0.7605 (p0) cc_final: 0.7319 (p0) REVERT: n 187 LEU cc_start: 0.7552 (tp) cc_final: 0.7335 (tp) REVERT: n 207 GLU cc_start: 0.6612 (tt0) cc_final: 0.6344 (tt0) REVERT: A 119 LYS cc_start: 0.9316 (tttt) cc_final: 0.8883 (ttpt) REVERT: A 123 ASN cc_start: 0.8533 (m-40) cc_final: 0.8197 (m-40) REVERT: A 127 ILE cc_start: 0.9122 (tp) cc_final: 0.8710 (tt) REVERT: A 155 TYR cc_start: 0.8714 (m-80) cc_final: 0.7502 (m-10) REVERT: A 171 THR cc_start: 0.8429 (m) cc_final: 0.7872 (m) REVERT: A 211 ILE cc_start: 0.7372 (mm) cc_final: 0.7100 (mm) REVERT: B 37 ILE cc_start: 0.8910 (mp) cc_final: 0.8682 (mm) REVERT: B 38 LYS cc_start: 0.8906 (ttpt) cc_final: 0.8669 (tttt) REVERT: B 149 GLN cc_start: 0.7309 (tt0) cc_final: 0.7033 (tt0) REVERT: B 198 GLU cc_start: 0.6281 (mt-10) cc_final: 0.5892 (mt-10) REVERT: B 208 THR cc_start: 0.8572 (p) cc_final: 0.7886 (t) REVERT: B 213 ILE cc_start: 0.9242 (pt) cc_final: 0.9019 (pt) REVERT: B 243 ILE cc_start: 0.8639 (mt) cc_final: 0.8382 (mt) REVERT: C 21 GLN cc_start: 0.8022 (mm-40) cc_final: 0.7675 (tp40) REVERT: C 38 ILE cc_start: 0.8714 (mp) cc_final: 0.8392 (mm) REVERT: C 135 PHE cc_start: 0.7801 (m-80) cc_final: 0.7360 (m-80) REVERT: C 175 LEU cc_start: 0.8247 (mt) cc_final: 0.7691 (mt) REVERT: C 178 MET cc_start: 0.6381 (mtp) cc_final: 0.5850 (tpp) REVERT: C 191 GLU cc_start: 0.6432 (tp30) cc_final: 0.6166 (tp30) REVERT: C 195 LYS cc_start: 0.8481 (mtpt) cc_final: 0.7601 (tptp) REVERT: C 199 LYS cc_start: 0.7571 (mtpt) cc_final: 0.7073 (ttpt) REVERT: D 16 HIS cc_start: 0.8374 (m90) cc_final: 0.7882 (m170) REVERT: D 21 GLU cc_start: 0.7754 (mm-30) cc_final: 0.7479 (mm-30) REVERT: D 24 LEU cc_start: 0.8980 (mt) cc_final: 0.8628 (mt) REVERT: D 71 VAL cc_start: 0.9235 (m) cc_final: 0.8714 (p) REVERT: D 73 LEU cc_start: 0.9200 (tp) cc_final: 0.8941 (tp) REVERT: D 118 GLN cc_start: 0.7922 (tp40) cc_final: 0.7586 (tm-30) REVERT: D 138 PHE cc_start: 0.8980 (m-80) cc_final: 0.8507 (m-10) REVERT: D 149 GLN cc_start: 0.7026 (tm-30) cc_final: 0.6004 (tm-30) REVERT: D 150 THR cc_start: 0.7893 (t) cc_final: 0.7451 (t) REVERT: D 191 CYS cc_start: 0.7596 (t) cc_final: 0.6985 (t) REVERT: E 35 SER cc_start: 0.8495 (t) cc_final: 0.7949 (p) REVERT: E 62 ASP cc_start: 0.8062 (p0) cc_final: 0.7670 (p0) REVERT: E 94 THR cc_start: 0.9068 (m) cc_final: 0.8775 (m) REVERT: E 98 THR cc_start: 0.9088 (p) cc_final: 0.8651 (t) REVERT: E 100 ASN cc_start: 0.8792 (t0) cc_final: 0.8182 (t0) REVERT: E 110 GLU cc_start: 0.7370 (tt0) cc_final: 0.6761 (tt0) REVERT: E 113 THR cc_start: 0.8405 (m) cc_final: 0.8031 (m) REVERT: E 117 CYS cc_start: 0.8672 (m) cc_final: 0.8005 (m) REVERT: E 121 LEU cc_start: 0.8769 (mt) cc_final: 0.8523 (mt) REVERT: E 131 GLU cc_start: 0.7807 (tm-30) cc_final: 0.7329 (tm-30) REVERT: E 154 GLN cc_start: 0.8030 (OUTLIER) cc_final: 0.7740 (mp10) REVERT: E 167 TYR cc_start: 0.9096 (m-80) cc_final: 0.8657 (m-80) REVERT: E 176 SER cc_start: 0.9161 (p) cc_final: 0.8392 (p) REVERT: E 204 LEU cc_start: 0.8801 (tp) cc_final: 0.8589 (tp) REVERT: F 7 ASP cc_start: 0.7978 (p0) cc_final: 0.7536 (p0) REVERT: F 66 CYS cc_start: 0.8276 (t) cc_final: 0.8023 (t) REVERT: F 87 TYR cc_start: 0.9197 (t80) cc_final: 0.8966 (t80) REVERT: F 93 ASN cc_start: 0.8421 (t0) cc_final: 0.8038 (t0) REVERT: F 132 LEU cc_start: 0.8229 (mt) cc_final: 0.7945 (mt) REVERT: F 135 ILE cc_start: 0.9470 (pt) cc_final: 0.8702 (pt) REVERT: F 156 LEU cc_start: 0.8193 (mp) cc_final: 0.7460 (mp) REVERT: F 176 LEU cc_start: 0.7446 (tp) cc_final: 0.7079 (tp) REVERT: F 177 ASP cc_start: 0.6752 (p0) cc_final: 0.6504 (p0) REVERT: G 24 VAL cc_start: 0.9094 (t) cc_final: 0.8851 (t) REVERT: G 60 VAL cc_start: 0.8974 (t) cc_final: 0.8632 (t) REVERT: G 64 ASN cc_start: 0.8642 (m-40) cc_final: 0.8371 (m-40) REVERT: G 149 TYR cc_start: 0.8087 (m-10) cc_final: 0.7848 (m-10) REVERT: 1 48 ASP cc_start: 0.8372 (m-30) cc_final: 0.7872 (m-30) REVERT: 1 61 THR cc_start: 0.8168 (p) cc_final: 0.7577 (p) REVERT: 1 100 ASP cc_start: 0.7895 (p0) cc_final: 0.7223 (p0) REVERT: 1 107 ILE cc_start: 0.8843 (mt) cc_final: 0.8586 (mt) REVERT: 1 124 LEU cc_start: 0.9726 (mm) cc_final: 0.9505 (mm) REVERT: 1 152 ARG cc_start: 0.6318 (ptt-90) cc_final: 0.5395 (ptt90) REVERT: 1 165 LYS cc_start: 0.8850 (ttpp) cc_final: 0.8027 (ttmt) REVERT: 2 49 SER cc_start: 0.8378 (p) cc_final: 0.8153 (p) REVERT: 2 82 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6948 (mt-10) REVERT: 2 128 ILE cc_start: 0.8735 (mm) cc_final: 0.8469 (mm) REVERT: 2 164 MET cc_start: 0.7900 (tpp) cc_final: 0.7137 (tpp) REVERT: 2 182 LYS cc_start: 0.8760 (pttp) cc_final: 0.8057 (pttt) REVERT: 2 189 GLN cc_start: 0.5839 (tp40) cc_final: 0.4982 (tp-100) REVERT: 3 11 ILE cc_start: 0.8778 (pt) cc_final: 0.8555 (pt) REVERT: 3 18 LYS cc_start: 0.8272 (tttp) cc_final: 0.7895 (tttp) REVERT: 3 44 PHE cc_start: 0.8321 (m-10) cc_final: 0.7821 (m-10) REVERT: 3 48 HIS cc_start: 0.8831 (p90) cc_final: 0.8344 (p-80) REVERT: 3 50 PHE cc_start: 0.8822 (m-80) cc_final: 0.8330 (m-80) REVERT: 3 58 THR cc_start: 0.8884 (t) cc_final: 0.8500 (m) REVERT: 3 64 ASN cc_start: 0.9200 (t0) cc_final: 0.8649 (t0) REVERT: 3 91 VAL cc_start: 0.9301 (t) cc_final: 0.9016 (t) REVERT: 3 93 SER cc_start: 0.9407 (p) cc_final: 0.8814 (t) REVERT: 3 96 TYR cc_start: 0.8639 (t80) cc_final: 0.8391 (t80) REVERT: 3 125 ASP cc_start: 0.8909 (p0) cc_final: 0.8510 (p0) REVERT: 3 166 THR cc_start: 0.8610 (p) cc_final: 0.7707 (p) REVERT: 3 183 TRP cc_start: 0.7176 (m-10) cc_final: 0.6675 (m-10) REVERT: 3 203 ARG cc_start: 0.7922 (ptm-80) cc_final: 0.7691 (ptm-80) REVERT: 4 84 VAL cc_start: 0.8519 (t) cc_final: 0.8294 (t) REVERT: 4 101 ASN cc_start: 0.8550 (p0) cc_final: 0.8100 (p0) REVERT: 4 152 MET cc_start: 0.6581 (pmm) cc_final: 0.6329 (pmm) REVERT: 4 172 MET cc_start: 0.8400 (tmm) cc_final: 0.7675 (tmm) REVERT: 5 78 THR cc_start: 0.8468 (p) cc_final: 0.8206 (p) REVERT: 5 101 VAL cc_start: 0.8792 (t) cc_final: 0.8483 (t) REVERT: 5 108 LYS cc_start: 0.8399 (tppp) cc_final: 0.8067 (tptm) REVERT: 5 127 CYS cc_start: 0.8261 (m) cc_final: 0.7959 (m) REVERT: 5 146 LYS cc_start: 0.8630 (mtpt) cc_final: 0.7783 (mtmt) REVERT: 5 160 ASN cc_start: 0.8984 (m110) cc_final: 0.8338 (t0) REVERT: 5 183 GLU cc_start: 0.6482 (mt-10) cc_final: 0.6137 (mt-10) REVERT: 5 234 ARG cc_start: 0.8177 (tpt90) cc_final: 0.7867 (tpt170) REVERT: 5 241 HIS cc_start: 0.7473 (t-170) cc_final: 0.7246 (t-170) REVERT: 5 249 SER cc_start: 0.7157 (t) cc_final: 0.6641 (p) REVERT: 6 27 ASP cc_start: 0.7629 (p0) cc_final: 0.7190 (p0) REVERT: 6 44 ASN cc_start: 0.8329 (m110) cc_final: 0.7485 (m-40) REVERT: 6 88 ASN cc_start: 0.8353 (p0) cc_final: 0.8054 (p0) REVERT: 6 139 TYR cc_start: 0.8345 (p90) cc_final: 0.8065 (p90) REVERT: 6 210 LEU cc_start: 0.7892 (tp) cc_final: 0.7187 (tp) REVERT: 7 94 GLN cc_start: 0.8384 (mm-40) cc_final: 0.8165 (mm-40) REVERT: 7 113 LEU cc_start: 0.8112 (pp) cc_final: 0.7839 (pp) REVERT: 7 123 SER cc_start: 0.8816 (p) cc_final: 0.8592 (m) REVERT: 7 164 ASN cc_start: 0.9394 (p0) cc_final: 0.8759 (p0) REVERT: 7 198 ILE cc_start: 0.8567 (mt) cc_final: 0.8275 (mt) REVERT: 7 240 THR cc_start: 0.6907 (p) cc_final: 0.6269 (p) REVERT: V 58 VAL cc_start: 0.6635 (m) cc_final: 0.5873 (m) REVERT: V 103 MET cc_start: 0.5423 (ttm) cc_final: 0.5162 (ttm) REVERT: V 108 TYR cc_start: 0.7096 (p90) cc_final: 0.6865 (p90) REVERT: V 116 CYS cc_start: 0.8942 (m) cc_final: 0.8255 (t) REVERT: V 117 TRP cc_start: 0.4597 (t60) cc_final: 0.4072 (t60) REVERT: V 288 LEU cc_start: 0.7952 (tp) cc_final: 0.7672 (tp) REVERT: V 296 LEU cc_start: 0.7528 (tp) cc_final: 0.7242 (tp) REVERT: V 297 THR cc_start: 0.8619 (m) cc_final: 0.8396 (p) REVERT: T 56 MET cc_start: 0.5508 (ptp) cc_final: 0.5303 (ptp) REVERT: T 88 TYR cc_start: 0.1245 (m-80) cc_final: 0.1002 (m-80) REVERT: T 153 MET cc_start: 0.6653 (ttm) cc_final: 0.6430 (ttm) REVERT: T 264 MET cc_start: 0.7591 (ptp) cc_final: 0.7029 (ptp) REVERT: Z 96 TYR cc_start: -0.2795 (t80) cc_final: -0.3562 (t80) REVERT: Z 124 MET cc_start: 0.5956 (mtt) cc_final: 0.5687 (mtt) REVERT: Z 193 PHE cc_start: 0.5038 (m-10) cc_final: 0.3238 (m-80) REVERT: Z 704 GLU cc_start: 0.5540 (mm-30) cc_final: 0.4563 (mm-30) REVERT: Z 707 LYS cc_start: 0.6215 (mmtm) cc_final: 0.5982 (mmtt) REVERT: Z 862 MET cc_start: 0.4009 (ttm) cc_final: 0.3193 (tpt) REVERT: Z 894 MET cc_start: -0.2147 (mtt) cc_final: -0.3480 (ptt) REVERT: N 101 ILE cc_start: 0.7712 (pt) cc_final: 0.6547 (tt) REVERT: N 107 GLU cc_start: 0.6222 (mp0) cc_final: 0.5983 (mp0) REVERT: N 185 ILE cc_start: 0.5599 (mt) cc_final: 0.5359 (mt) REVERT: N 375 HIS cc_start: 0.4050 (t-170) cc_final: 0.2795 (t-90) REVERT: N 390 LEU cc_start: 0.5671 (mt) cc_final: 0.5274 (mt) REVERT: N 427 ILE cc_start: 0.7942 (pt) cc_final: 0.7589 (pt) REVERT: N 485 MET cc_start: 0.4273 (tpp) cc_final: 0.3960 (mmm) REVERT: N 517 LEU cc_start: 0.8140 (mt) cc_final: 0.7838 (mt) REVERT: N 553 PHE cc_start: 0.6930 (m-80) cc_final: 0.6573 (m-80) REVERT: N 554 THR cc_start: 0.8097 (m) cc_final: 0.7721 (m) REVERT: N 594 VAL cc_start: 0.7570 (t) cc_final: 0.7284 (t) REVERT: N 729 SER cc_start: 0.8658 (m) cc_final: 0.8022 (p) REVERT: N 731 VAL cc_start: 0.7954 (t) cc_final: 0.7467 (t) REVERT: S 140 LEU cc_start: 0.5041 (tp) cc_final: 0.4679 (tp) REVERT: S 186 TYR cc_start: 0.2083 (m-80) cc_final: 0.1153 (m-80) REVERT: S 213 THR cc_start: 0.7853 (p) cc_final: 0.7232 (p) REVERT: S 229 THR cc_start: 0.6640 (m) cc_final: 0.6310 (t) REVERT: S 271 ARG cc_start: 0.6275 (mmm-85) cc_final: 0.5938 (mmm-85) REVERT: S 453 ASP cc_start: 0.7093 (m-30) cc_final: 0.6872 (t0) REVERT: P 1 MET cc_start: 0.4696 (tmm) cc_final: 0.4424 (tmm) REVERT: P 125 VAL cc_start: 0.7234 (m) cc_final: 0.6568 (t) REVERT: P 173 MET cc_start: 0.6889 (ptp) cc_final: 0.6626 (ptp) REVERT: P 187 SER cc_start: 0.8323 (m) cc_final: 0.8061 (t) REVERT: P 194 SER cc_start: 0.8016 (m) cc_final: 0.7591 (m) REVERT: P 313 ILE cc_start: 0.8458 (mp) cc_final: 0.8027 (tp) REVERT: P 348 HIS cc_start: 0.6353 (t-90) cc_final: 0.6093 (t-90) REVERT: P 395 ARG cc_start: 0.3165 (mmt180) cc_final: 0.2773 (mmt180) REVERT: Q 85 MET cc_start: 0.0300 (tpt) cc_final: -0.0401 (tmm) REVERT: Q 188 LEU cc_start: 0.9273 (mt) cc_final: 0.9050 (mp) REVERT: Q 244 GLU cc_start: 0.7625 (tt0) cc_final: 0.7002 (tt0) REVERT: Q 252 HIS cc_start: 0.4476 (m-70) cc_final: 0.4165 (m-70) REVERT: Q 261 VAL cc_start: 0.9078 (t) cc_final: 0.8640 (t) REVERT: Q 299 MET cc_start: 0.7943 (mmp) cc_final: 0.7656 (mmp) REVERT: Q 307 ASN cc_start: 0.6602 (OUTLIER) cc_final: 0.6243 (t0) REVERT: Q 315 ASN cc_start: 0.7268 (p0) cc_final: 0.7065 (p0) REVERT: Q 331 THR cc_start: 0.6891 (m) cc_final: 0.6660 (m) REVERT: Q 340 ASP cc_start: 0.7743 (t70) cc_final: 0.7338 (t70) REVERT: Q 343 LEU cc_start: 0.8294 (tt) cc_final: 0.8087 (tt) REVERT: R 171 MET cc_start: 0.7501 (mtt) cc_final: 0.7084 (mtm) REVERT: R 212 THR cc_start: 0.7934 (m) cc_final: 0.7679 (m) REVERT: R 248 SER cc_start: 0.7714 (m) cc_final: 0.6433 (p) REVERT: R 256 THR cc_start: 0.8520 (p) cc_final: 0.7981 (t) REVERT: R 308 LEU cc_start: 0.8096 (mt) cc_final: 0.7860 (mt) REVERT: R 337 VAL cc_start: 0.8695 (p) cc_final: 0.8131 (p) REVERT: R 371 PHE cc_start: 0.6136 (m-80) cc_final: 0.5836 (m-10) REVERT: R 399 GLN cc_start: 0.8090 (mm-40) cc_final: 0.7513 (tp40) REVERT: U 20 ASP cc_start: 0.4554 (t0) cc_final: 0.4344 (t0) REVERT: U 94 HIS cc_start: 0.7659 (t-170) cc_final: 0.7353 (t-170) REVERT: U 231 ASP cc_start: 0.6720 (t0) cc_final: 0.5493 (t0) REVERT: U 235 LEU cc_start: 0.8038 (mt) cc_final: 0.7679 (mt) REVERT: H 226 GLU cc_start: 0.6912 (pp20) cc_final: 0.6590 (pp20) REVERT: H 295 PHE cc_start: 0.7514 (t80) cc_final: 0.6683 (t80) REVERT: H 334 LEU cc_start: 0.8207 (tp) cc_final: 0.7721 (tp) REVERT: H 337 ILE cc_start: 0.8810 (pt) cc_final: 0.8508 (pt) REVERT: H 368 PRO cc_start: 0.7188 (Cg_exo) cc_final: 0.6596 (Cg_endo) REVERT: H 381 ASP cc_start: 0.7064 (p0) cc_final: 0.6791 (p0) REVERT: H 421 SER cc_start: 0.8174 (p) cc_final: 0.7891 (p) REVERT: H 428 MET cc_start: 0.7128 (tpt) cc_final: 0.6296 (tpt) REVERT: I 55 CYS cc_start: 0.6888 (p) cc_final: 0.6081 (p) REVERT: I 56 LYS cc_start: 0.7522 (mppt) cc_final: 0.6409 (mppt) REVERT: I 190 GLN cc_start: 0.8854 (pm20) cc_final: 0.8565 (pm20) REVERT: I 214 LYS cc_start: 0.8041 (pttp) cc_final: 0.7677 (pttp) REVERT: I 309 LEU cc_start: 0.8002 (tt) cc_final: 0.7573 (tt) REVERT: I 318 ASP cc_start: 0.6163 (t70) cc_final: 0.4964 (t70) REVERT: I 424 MET cc_start: 0.7462 (mtt) cc_final: 0.7246 (tpt) REVERT: K 61 LEU cc_start: 0.7349 (tt) cc_final: 0.6825 (tt) REVERT: K 64 GLN cc_start: 0.8251 (mt0) cc_final: 0.7906 (mt0) REVERT: K 71 GLU cc_start: 0.7053 (mt-10) cc_final: 0.6766 (mm-30) REVERT: K 90 GLN cc_start: 0.7320 (tp-100) cc_final: 0.7009 (tp-100) REVERT: K 131 LEU cc_start: 0.8007 (mt) cc_final: 0.7709 (mm) REVERT: K 188 VAL cc_start: 0.8212 (p) cc_final: 0.7825 (p) REVERT: K 189 GLU cc_start: 0.6527 (pp20) cc_final: 0.5788 (pp20) REVERT: K 191 PRO cc_start: 0.8506 (Cg_exo) cc_final: 0.8135 (Cg_endo) REVERT: K 219 LYS cc_start: 0.6770 (mtmt) cc_final: 0.6173 (mtmt) REVERT: K 270 PHE cc_start: 0.8448 (t80) cc_final: 0.7670 (t80) REVERT: K 271 ILE cc_start: 0.8278 (mt) cc_final: 0.7913 (mm) REVERT: K 299 LEU cc_start: 0.7948 (tp) cc_final: 0.7707 (tp) REVERT: K 316 MET cc_start: 0.5442 (ptp) cc_final: 0.5202 (ptp) REVERT: K 353 PHE cc_start: 0.8200 (m-80) cc_final: 0.7682 (m-80) REVERT: K 371 LEU cc_start: 0.7936 (mt) cc_final: 0.7107 (mt) REVERT: K 386 ILE cc_start: 0.8316 (mt) cc_final: 0.8063 (tt) REVERT: K 403 LEU cc_start: 0.6868 (tt) cc_final: 0.6541 (mt) REVERT: L 262 ILE cc_start: 0.7778 (mt) cc_final: 0.7465 (tp) REVERT: L 266 MET cc_start: 0.6057 (ppp) cc_final: 0.5778 (ppp) REVERT: L 306 MET cc_start: 0.6465 (mpp) cc_final: 0.5887 (mpp) REVERT: L 361 PHE cc_start: 0.6012 (m-80) cc_final: 0.5716 (m-10) REVERT: L 394 CYS cc_start: 0.7649 (p) cc_final: 0.6041 (t) REVERT: M 189 GLN cc_start: 0.7047 (mm-40) cc_final: 0.6576 (mm-40) REVERT: M 213 ARG cc_start: 0.7058 (mtp180) cc_final: 0.6835 (mtp-110) REVERT: M 269 LEU cc_start: 0.7298 (mt) cc_final: 0.7092 (mt) REVERT: M 279 PHE cc_start: 0.7507 (t80) cc_final: 0.7239 (t80) REVERT: M 374 ILE cc_start: 0.8949 (mt) cc_final: 0.8726 (mt) REVERT: M 401 ILE cc_start: 0.8448 (mt) cc_final: 0.7960 (tp) REVERT: M 405 ASN cc_start: 0.7510 (m110) cc_final: 0.7125 (m-40) REVERT: M 416 VAL cc_start: 0.8837 (t) cc_final: 0.8606 (t) REVERT: J 143 PRO cc_start: 0.7114 (Cg_endo) cc_final: 0.6898 (Cg_exo) REVERT: J 210 PHE cc_start: 0.7064 (m-10) cc_final: 0.6621 (m-10) REVERT: J 274 GLU cc_start: 0.5799 (tt0) cc_final: 0.5394 (tt0) REVERT: J 330 ILE cc_start: 0.7528 (pt) cc_final: 0.6091 (mm) REVERT: J 335 MET cc_start: 0.6730 (ptp) cc_final: 0.6162 (ptp) REVERT: J 377 VAL cc_start: 0.9319 (p) cc_final: 0.9115 (t) outliers start: 24 outliers final: 4 residues processed: 4982 average time/residue: 0.9800 time to fit residues: 8490.0540 Evaluate side-chains 4100 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 4093 time to evaluate : 8.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 1242 optimal weight: 9.9990 chunk 945 optimal weight: 9.9990 chunk 652 optimal weight: 4.9990 chunk 139 optimal weight: 10.0000 chunk 600 optimal weight: 9.9990 chunk 844 optimal weight: 5.9990 chunk 1261 optimal weight: 10.0000 chunk 1335 optimal weight: 0.0980 chunk 659 optimal weight: 0.0980 chunk 1195 optimal weight: 0.8980 chunk 360 optimal weight: 3.9990 overall best weight: 2.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 56 GLN ** a 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 HIS ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 87 HIS ** g 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 HIS h 69 GLN ** h 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 189 GLN ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 204 GLN ** k 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 128 GLN l 218 ASN l 241 HIS ** n 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 94 HIS B 119 GLN B 143 ASN B 218 ASN ** C 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 GLN F 100 ASN F 121 GLN G 118 GLN G 121 GLN G 147 HIS 3 38 ASN ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 166 GLN 5 99 ASN 6 9 GLN 6 102 GLN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 58 ASN W 95 GLN V 40 HIS ** V 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 279 HIS ** T 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 166 ASN Z 215 ASN ** Z 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 338 HIS ** Z 435 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 549 ASN ** Z 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 249 ASN N 306 ASN ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 340 HIS ** N 654 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 738 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 207 ASN S 227 ASN ** S 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 242 GLN ** P 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 186 HIS ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 372 GLN ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 149 ASN R 223 ASN R 325 HIS U 4 GLN ** U 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 62 ASN ** U 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 270 ASN ** O 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 235 HIS O 256 ASN ** O 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 89 GLN H 95 HIS H 121 ASN H 182 ASN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 95 GLN I 311 ASN K 72 GLN K 144 ASN L 67 HIS L 203 ASN L 393 ASN L 409 HIS ** M 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 ASN ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 277 ASN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6224 moved from start: 0.6683 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.124 112444 Z= 0.268 Angle : 0.720 14.884 151958 Z= 0.380 Chirality : 0.045 0.334 17231 Planarity : 0.005 0.109 19602 Dihedral : 6.713 148.747 15364 Min Nonbonded Distance : 1.853 Molprobity Statistics. All-atom Clashscore : 15.73 Ramachandran Plot: Outliers : 0.26 % Allowed : 4.13 % Favored : 95.61 % Rotamer: Outliers : 0.11 % Allowed : 3.58 % Favored : 96.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.09 % Twisted Proline : 0.23 % Twisted General : 0.03 % 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: -0.49 (0.07), residues: 13936 helix: 0.63 (0.06), residues: 6693 sheet: -0.06 (0.11), residues: 1997 loop : -1.65 (0.08), residues: 5246 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.002 TRP 2 193 HIS 0.016 0.001 HIS I 68 PHE 0.049 0.002 PHE 5 272 TYR 0.075 0.002 TYR A 106 ARG 0.015 0.001 ARG c 143 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4842 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 4829 time to evaluate : 8.881 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: a 36 ASN cc_start: 0.6259 (m-40) cc_final: 0.5802 (m110) REVERT: a 112 MET cc_start: 0.7704 (ttp) cc_final: 0.6923 (ttt) REVERT: a 156 LYS cc_start: 0.7130 (ttpt) cc_final: 0.6552 (ttpt) REVERT: b 47 THR cc_start: 0.5935 (t) cc_final: 0.5547 (t) REVERT: b 109 LEU cc_start: 0.8037 (mm) cc_final: 0.7783 (mm) REVERT: c 50 ARG cc_start: 0.3332 (mmt180) cc_final: 0.3056 (mmt180) REVERT: c 140 TYR cc_start: 0.6870 (t80) cc_final: 0.6527 (t80) REVERT: c 184 MET cc_start: 0.4085 (tpt) cc_final: 0.3018 (tpt) REVERT: c 192 LEU cc_start: 0.6562 (tp) cc_final: 0.5967 (tt) REVERT: d 100 LEU cc_start: 0.8163 (mm) cc_final: 0.7915 (mm) REVERT: d 104 VAL cc_start: 0.7606 (t) cc_final: 0.7366 (t) REVERT: d 200 LEU cc_start: 0.6936 (pp) cc_final: 0.6656 (pp) REVERT: e 88 MET cc_start: 0.7764 (tpp) cc_final: 0.6964 (tpp) REVERT: e 156 PHE cc_start: 0.5708 (m-10) cc_final: 0.5335 (m-10) REVERT: e 172 ILE cc_start: 0.6673 (pt) cc_final: 0.6434 (pt) REVERT: f 88 LEU cc_start: 0.8062 (tp) cc_final: 0.7718 (tp) REVERT: f 95 SER cc_start: 0.7389 (m) cc_final: 0.7045 (m) REVERT: f 110 HIS cc_start: 0.7186 (t70) cc_final: 0.6861 (t-170) REVERT: f 145 LEU cc_start: 0.5543 (mt) cc_final: 0.5251 (mt) REVERT: g 98 SER cc_start: 0.7580 (t) cc_final: 0.7361 (t) REVERT: g 141 VAL cc_start: 0.7890 (t) cc_final: 0.7586 (t) REVERT: g 204 HIS cc_start: 0.5783 (m-70) cc_final: 0.5560 (m-70) REVERT: g 210 LYS cc_start: 0.5598 (ptpt) cc_final: 0.5319 (mmtt) REVERT: h 13 MET cc_start: 0.7878 (pmm) cc_final: 0.7102 (pmm) REVERT: h 68 VAL cc_start: 0.9245 (t) cc_final: 0.8906 (t) REVERT: h 81 THR cc_start: 0.8221 (t) cc_final: 0.7939 (t) REVERT: h 98 ASN cc_start: 0.7907 (t0) cc_final: 0.7374 (t0) REVERT: h 106 ILE cc_start: 0.8223 (mp) cc_final: 0.7916 (mp) REVERT: h 160 THR cc_start: 0.6339 (p) cc_final: 0.6008 (p) REVERT: h 165 LYS cc_start: 0.8890 (ptmm) cc_final: 0.8368 (ptpp) REVERT: h 183 ARG cc_start: 0.7574 (mtp-110) cc_final: 0.7103 (mtm-85) REVERT: i 60 CYS cc_start: 0.6665 (p) cc_final: 0.6441 (p) REVERT: i 80 ASP cc_start: 0.8620 (m-30) cc_final: 0.8389 (m-30) REVERT: i 98 TYR cc_start: 0.7565 (t80) cc_final: 0.7347 (t80) REVERT: i 110 GLN cc_start: 0.7008 (tp40) cc_final: 0.6579 (tp40) REVERT: i 113 LYS cc_start: 0.8289 (ttpt) cc_final: 0.7618 (ttpt) REVERT: i 119 TYR cc_start: 0.8242 (m-80) cc_final: 0.7847 (m-80) REVERT: i 161 LEU cc_start: 0.8558 (mp) cc_final: 0.7660 (mp) REVERT: i 164 MET cc_start: 0.7647 (tpt) cc_final: 0.7226 (tpp) REVERT: i 186 ASP cc_start: 0.6914 (m-30) cc_final: 0.6601 (m-30) REVERT: i 188 ILE cc_start: 0.8668 (mm) cc_final: 0.8372 (tp) REVERT: j 13 VAL cc_start: 0.8333 (t) cc_final: 0.8089 (t) REVERT: j 28 ARG cc_start: 0.7872 (tpt-90) cc_final: 0.7638 (tpt-90) REVERT: j 33 SER cc_start: 0.9154 (t) cc_final: 0.8840 (t) REVERT: j 63 LEU cc_start: 0.8213 (mt) cc_final: 0.7827 (mt) REVERT: j 168 SER cc_start: 0.8220 (p) cc_final: 0.7983 (p) REVERT: j 183 TRP cc_start: 0.8401 (t60) cc_final: 0.7854 (t60) REVERT: k 19 LYS cc_start: 0.5998 (mtmm) cc_final: 0.5349 (mptt) REVERT: k 116 LEU cc_start: 0.7853 (tp) cc_final: 0.7276 (tp) REVERT: k 156 GLU cc_start: 0.6283 (pt0) cc_final: 0.5972 (pt0) REVERT: l 127 CYS cc_start: 0.8187 (m) cc_final: 0.6136 (m) REVERT: l 172 MET cc_start: 0.7888 (tpp) cc_final: 0.7604 (tpt) REVERT: l 196 ARG cc_start: 0.8141 (ttp80) cc_final: 0.7408 (ttp-170) REVERT: l 223 LEU cc_start: 0.7170 (tp) cc_final: 0.6907 (tp) REVERT: m 65 PHE cc_start: 0.7426 (t80) cc_final: 0.7175 (t80) REVERT: m 77 LYS cc_start: 0.8697 (mttm) cc_final: 0.8458 (mttm) REVERT: m 161 GLN cc_start: 0.7853 (mp10) cc_final: 0.7423 (mp10) REVERT: m 164 PHE cc_start: 0.7141 (m-80) cc_final: 0.6836 (m-80) REVERT: m 200 THR cc_start: 0.8102 (m) cc_final: 0.7776 (m) REVERT: n 50 ASP cc_start: 0.6844 (p0) cc_final: 0.6347 (p0) REVERT: n 99 LEU cc_start: 0.8848 (mt) cc_final: 0.8378 (mt) REVERT: n 102 ASP cc_start: 0.7636 (m-30) cc_final: 0.7041 (m-30) REVERT: n 105 THR cc_start: 0.8661 (p) cc_final: 0.7547 (p) REVERT: A 32 PHE cc_start: 0.8769 (m-80) cc_final: 0.8417 (m-80) REVERT: A 119 LYS cc_start: 0.9301 (tttt) cc_final: 0.8764 (tttt) REVERT: A 123 ASN cc_start: 0.8748 (m-40) cc_final: 0.8484 (m110) REVERT: A 127 ILE cc_start: 0.9067 (tp) cc_final: 0.8782 (tt) REVERT: A 171 THR cc_start: 0.8012 (m) cc_final: 0.7468 (m) REVERT: A 200 GLU cc_start: 0.7203 (pm20) cc_final: 0.6873 (pm20) REVERT: A 211 ILE cc_start: 0.7075 (mm) cc_final: 0.6849 (mm) REVERT: A 239 GLU cc_start: 0.7074 (pp20) cc_final: 0.6597 (pp20) REVERT: A 245 LEU cc_start: 0.8515 (mt) cc_final: 0.8235 (mt) REVERT: B 33 THR cc_start: 0.9335 (m) cc_final: 0.8910 (t) REVERT: B 38 LYS cc_start: 0.8973 (ttpt) cc_final: 0.8657 (tttt) REVERT: B 140 ASP cc_start: 0.8769 (p0) cc_final: 0.8508 (p0) REVERT: B 177 LYS cc_start: 0.6455 (tptp) cc_final: 0.5872 (tmtt) REVERT: B 198 GLU cc_start: 0.6144 (mt-10) cc_final: 0.5916 (mt-10) REVERT: B 208 THR cc_start: 0.8853 (p) cc_final: 0.8074 (t) REVERT: B 230 ASP cc_start: 0.7372 (p0) cc_final: 0.6987 (p0) REVERT: B 238 LEU cc_start: 0.8807 (mp) cc_final: 0.8519 (mp) REVERT: C 21 GLN cc_start: 0.8272 (mm-40) cc_final: 0.7998 (tp40) REVERT: C 22 VAL cc_start: 0.8375 (t) cc_final: 0.8110 (t) REVERT: C 38 ILE cc_start: 0.8948 (mp) cc_final: 0.8575 (mm) REVERT: C 57 LEU cc_start: 0.8686 (tt) cc_final: 0.7987 (tt) REVERT: C 103 ASN cc_start: 0.8607 (m-40) cc_final: 0.7545 (m-40) REVERT: C 135 PHE cc_start: 0.8007 (m-80) cc_final: 0.7574 (m-80) REVERT: C 151 SER cc_start: 0.7008 (p) cc_final: 0.6772 (p) REVERT: C 175 LEU cc_start: 0.8440 (mt) cc_final: 0.7996 (mt) REVERT: C 195 LYS cc_start: 0.8635 (mtpt) cc_final: 0.7694 (tptp) REVERT: C 199 LYS cc_start: 0.7678 (mtpt) cc_final: 0.7142 (ttpt) REVERT: D 16 HIS cc_start: 0.8568 (m90) cc_final: 0.8098 (m-70) REVERT: D 24 LEU cc_start: 0.8990 (mt) cc_final: 0.8640 (mt) REVERT: D 48 ARG cc_start: 0.6636 (tpt170) cc_final: 0.6374 (ttt180) REVERT: D 71 VAL cc_start: 0.9189 (m) cc_final: 0.8629 (p) REVERT: D 138 PHE cc_start: 0.9071 (m-80) cc_final: 0.8625 (m-10) REVERT: D 150 THR cc_start: 0.7682 (t) cc_final: 0.7325 (t) REVERT: D 191 CYS cc_start: 0.7604 (t) cc_final: 0.7138 (t) REVERT: E 35 SER cc_start: 0.8621 (t) cc_final: 0.7977 (p) REVERT: E 55 THR cc_start: 0.8876 (m) cc_final: 0.8563 (m) REVERT: E 62 ASP cc_start: 0.8273 (p0) cc_final: 0.7924 (p0) REVERT: E 93 ARG cc_start: 0.9360 (mtt180) cc_final: 0.9031 (mmm-85) REVERT: E 94 THR cc_start: 0.8954 (m) cc_final: 0.8733 (m) REVERT: E 98 THR cc_start: 0.9009 (p) cc_final: 0.8604 (t) REVERT: E 100 ASN cc_start: 0.8997 (t0) cc_final: 0.8309 (t0) REVERT: E 110 GLU cc_start: 0.7252 (tt0) cc_final: 0.6710 (tt0) REVERT: E 113 THR cc_start: 0.8450 (m) cc_final: 0.7969 (m) REVERT: E 117 CYS cc_start: 0.8486 (m) cc_final: 0.8082 (m) REVERT: E 204 LEU cc_start: 0.8594 (tp) cc_final: 0.8254 (tp) REVERT: F 7 ASP cc_start: 0.8234 (p0) cc_final: 0.6593 (p0) REVERT: F 132 LEU cc_start: 0.8371 (mt) cc_final: 0.8041 (mt) REVERT: F 135 ILE cc_start: 0.9347 (pt) cc_final: 0.8670 (pt) REVERT: F 147 PHE cc_start: 0.7998 (t80) cc_final: 0.7670 (t80) REVERT: F 156 LEU cc_start: 0.8236 (mp) cc_final: 0.7756 (mp) REVERT: F 171 TYR cc_start: 0.8465 (t80) cc_final: 0.8244 (t80) REVERT: F 176 LEU cc_start: 0.7391 (tp) cc_final: 0.7159 (tp) REVERT: F 177 ASP cc_start: 0.6901 (p0) cc_final: 0.6427 (p0) REVERT: G 60 VAL cc_start: 0.8880 (t) cc_final: 0.8386 (t) REVERT: G 64 ASN cc_start: 0.8734 (m-40) cc_final: 0.8455 (m-40) REVERT: G 214 LEU cc_start: 0.7710 (tp) cc_final: 0.7368 (tp) REVERT: 1 26 ASP cc_start: 0.8730 (p0) cc_final: 0.8527 (p0) REVERT: 1 48 ASP cc_start: 0.8592 (m-30) cc_final: 0.8039 (m-30) REVERT: 1 69 GLN cc_start: 0.8525 (tt0) cc_final: 0.8132 (tt0) REVERT: 1 77 SER cc_start: 0.9386 (p) cc_final: 0.9043 (p) REVERT: 1 79 TYR cc_start: 0.7987 (m-10) cc_final: 0.7510 (m-10) REVERT: 1 100 ASP cc_start: 0.8020 (p0) cc_final: 0.7558 (p0) REVERT: 1 107 ILE cc_start: 0.8828 (mt) cc_final: 0.8529 (mt) REVERT: 1 124 LEU cc_start: 0.9678 (mm) cc_final: 0.9371 (mm) REVERT: 1 128 VAL cc_start: 0.9055 (m) cc_final: 0.8784 (m) REVERT: 1 158 GLU cc_start: 0.8350 (mp0) cc_final: 0.8090 (mp0) REVERT: 1 165 LYS cc_start: 0.8718 (ttpp) cc_final: 0.8213 (tttt) REVERT: 1 172 ILE cc_start: 0.9646 (mm) cc_final: 0.9432 (mm) REVERT: 1 186 VAL cc_start: 0.8425 (t) cc_final: 0.7925 (t) REVERT: 2 62 LYS cc_start: 0.9165 (mmtm) cc_final: 0.8420 (mmmm) REVERT: 2 82 GLU cc_start: 0.7423 (mt-10) cc_final: 0.6957 (mt-10) REVERT: 2 128 ILE cc_start: 0.8862 (mm) cc_final: 0.8533 (mm) REVERT: 2 155 SER cc_start: 0.9260 (m) cc_final: 0.8724 (t) REVERT: 2 164 MET cc_start: 0.7873 (tpp) cc_final: 0.7194 (tpp) REVERT: 2 182 LYS cc_start: 0.8723 (pttp) cc_final: 0.8352 (pttm) REVERT: 2 185 SER cc_start: 0.6243 (p) cc_final: 0.5789 (t) REVERT: 2 189 GLN cc_start: 0.6000 (tp40) cc_final: 0.5500 (tp-100) REVERT: 2 232 TYR cc_start: 0.7481 (m-80) cc_final: 0.6758 (m-80) REVERT: 3 34 LEU cc_start: 0.8688 (tp) cc_final: 0.8460 (tp) REVERT: 3 93 SER cc_start: 0.9326 (p) cc_final: 0.8866 (t) REVERT: 3 115 LYS cc_start: 0.8069 (mmmm) cc_final: 0.7868 (mmmm) REVERT: 3 125 ASP cc_start: 0.8785 (p0) cc_final: 0.8351 (p0) REVERT: 3 166 THR cc_start: 0.8778 (p) cc_final: 0.8326 (p) REVERT: 3 183 TRP cc_start: 0.7747 (m-10) cc_final: 0.7028 (m-10) REVERT: 4 43 LEU cc_start: 0.8910 (tp) cc_final: 0.8595 (tp) REVERT: 4 53 THR cc_start: 0.8605 (p) cc_final: 0.8390 (p) REVERT: 4 73 TYR cc_start: 0.7844 (t80) cc_final: 0.7402 (t80) REVERT: 4 101 ASN cc_start: 0.8741 (p0) cc_final: 0.8206 (p0) REVERT: 4 172 MET cc_start: 0.8791 (tmm) cc_final: 0.7893 (tmm) REVERT: 5 83 PHE cc_start: 0.8638 (p90) cc_final: 0.7775 (p90) REVERT: 5 88 ILE cc_start: 0.8923 (mm) cc_final: 0.8650 (mm) REVERT: 5 101 VAL cc_start: 0.8900 (t) cc_final: 0.8483 (t) REVERT: 5 112 ILE cc_start: 0.8941 (mt) cc_final: 0.8732 (mt) REVERT: 5 127 CYS cc_start: 0.8419 (m) cc_final: 0.8210 (m) REVERT: 5 134 LEU cc_start: 0.9268 (tp) cc_final: 0.8911 (tp) REVERT: 5 146 LYS cc_start: 0.8628 (mtpt) cc_final: 0.7905 (mtmt) REVERT: 5 156 LYS cc_start: 0.9104 (tttp) cc_final: 0.8792 (tttm) REVERT: 5 160 ASN cc_start: 0.9005 (m110) cc_final: 0.8379 (t0) REVERT: 5 224 SER cc_start: 0.8008 (p) cc_final: 0.7449 (p) REVERT: 5 227 ASP cc_start: 0.8140 (p0) cc_final: 0.7814 (p0) REVERT: 6 80 VAL cc_start: 0.8958 (t) cc_final: 0.8621 (p) REVERT: 6 88 ASN cc_start: 0.8327 (p0) cc_final: 0.8112 (p0) REVERT: 6 117 THR cc_start: 0.8294 (m) cc_final: 0.7927 (p) REVERT: 6 139 TYR cc_start: 0.8567 (p90) cc_final: 0.8290 (p90) REVERT: 6 200 THR cc_start: 0.9297 (p) cc_final: 0.8797 (t) REVERT: 6 212 ILE cc_start: 0.8605 (mp) cc_final: 0.8360 (mm) REVERT: 6 228 LYS cc_start: 0.7646 (tptt) cc_final: 0.7089 (tptm) REVERT: 7 93 MET cc_start: 0.8138 (tpp) cc_final: 0.7603 (tpp) REVERT: 7 94 GLN cc_start: 0.8285 (mm-40) cc_final: 0.6809 (mm-40) REVERT: 7 97 GLU cc_start: 0.8211 (mt-10) cc_final: 0.7374 (mt-10) REVERT: 7 124 TYR cc_start: 0.8425 (m-10) cc_final: 0.8184 (m-80) REVERT: 7 164 ASN cc_start: 0.9242 (p0) cc_final: 0.8837 (p0) REVERT: 7 188 LEU cc_start: 0.8862 (mt) cc_final: 0.8640 (mt) REVERT: W 58 ASN cc_start: 0.6986 (OUTLIER) cc_final: 0.6247 (m-40) REVERT: V 108 TYR cc_start: 0.7313 (p90) cc_final: 0.6774 (p90) REVERT: V 116 CYS cc_start: 0.8894 (m) cc_final: 0.8439 (t) REVERT: V 117 TRP cc_start: 0.4467 (t60) cc_final: 0.3700 (t60) REVERT: V 210 THR cc_start: 0.7234 (p) cc_final: 0.6811 (p) REVERT: V 296 LEU cc_start: 0.7597 (tp) cc_final: 0.7328 (tp) REVERT: T 78 PHE cc_start: 0.4013 (t80) cc_final: 0.3708 (t80) REVERT: T 88 TYR cc_start: 0.2173 (m-80) cc_final: 0.1693 (m-80) REVERT: T 144 TYR cc_start: 0.3248 (m-80) cc_final: 0.2843 (m-80) REVERT: T 211 PHE cc_start: 0.3454 (m-10) cc_final: 0.3188 (m-10) REVERT: T 264 MET cc_start: 0.7287 (ptp) cc_final: 0.6504 (ptp) REVERT: Y 1 MET cc_start: 0.3055 (mmt) cc_final: 0.2556 (mmt) REVERT: Y 76 GLU cc_start: 0.5952 (tt0) cc_final: 0.5574 (tm-30) REVERT: Z 193 PHE cc_start: 0.5604 (m-10) cc_final: 0.4190 (m-80) REVERT: Z 306 MET cc_start: 0.3726 (mmt) cc_final: 0.3319 (mmt) REVERT: Z 547 MET cc_start: 0.3612 (tmm) cc_final: 0.3250 (tmm) REVERT: Z 583 ASP cc_start: 0.5412 (t0) cc_final: 0.5198 (t0) REVERT: Z 765 MET cc_start: 0.5941 (mpp) cc_final: 0.4691 (mpp) REVERT: Z 862 MET cc_start: 0.4435 (ttm) cc_final: 0.3997 (tpt) REVERT: Z 894 MET cc_start: -0.2576 (mtt) cc_final: -0.3192 (ttp) REVERT: N 25 LEU cc_start: 0.7412 (mp) cc_final: 0.7103 (mp) REVERT: N 101 ILE cc_start: 0.7422 (pt) cc_final: 0.6255 (tt) REVERT: N 170 LEU cc_start: 0.6983 (mt) cc_final: 0.6720 (mt) REVERT: N 185 ILE cc_start: 0.5681 (mt) cc_final: 0.5463 (mt) REVERT: N 427 ILE cc_start: 0.8208 (pt) cc_final: 0.7750 (pt) REVERT: N 429 GLU cc_start: 0.6972 (pt0) cc_final: 0.6771 (pt0) REVERT: N 485 MET cc_start: 0.3998 (tpp) cc_final: 0.3588 (tpp) REVERT: N 512 ASN cc_start: 0.6781 (t0) cc_final: 0.6465 (t0) REVERT: N 517 LEU cc_start: 0.8325 (mt) cc_final: 0.7938 (mt) REVERT: N 606 VAL cc_start: 0.6643 (p) cc_final: 0.6320 (m) REVERT: N 616 HIS cc_start: 0.8812 (m-70) cc_final: 0.8087 (m-70) REVERT: N 635 GLN cc_start: 0.5652 (mm110) cc_final: 0.5133 (mm-40) REVERT: N 657 MET cc_start: 0.8209 (mmm) cc_final: 0.7530 (mmm) REVERT: N 705 ILE cc_start: 0.6662 (mt) cc_final: 0.6434 (mt) REVERT: N 729 SER cc_start: 0.8507 (m) cc_final: 0.8171 (p) REVERT: S 140 LEU cc_start: 0.5432 (tp) cc_final: 0.4893 (tp) REVERT: S 186 TYR cc_start: 0.1246 (m-80) cc_final: 0.0427 (m-80) REVERT: S 213 THR cc_start: 0.7341 (p) cc_final: 0.6940 (p) REVERT: S 229 THR cc_start: 0.6263 (m) cc_final: 0.5859 (t) REVERT: S 354 LEU cc_start: 0.7808 (mt) cc_final: 0.7038 (tp) REVERT: S 421 TYR cc_start: 0.5285 (m-80) cc_final: 0.4729 (m-80) REVERT: S 442 PHE cc_start: 0.5076 (p90) cc_final: 0.4473 (p90) REVERT: S 462 ASP cc_start: 0.6203 (p0) cc_final: 0.6000 (p0) REVERT: P 1 MET cc_start: 0.4758 (tmm) cc_final: 0.4298 (tmm) REVERT: P 313 ILE cc_start: 0.8522 (mp) cc_final: 0.8149 (tp) REVERT: P 434 THR cc_start: 0.8655 (p) cc_final: 0.8172 (t) REVERT: Q 85 MET cc_start: 0.0018 (tpt) cc_final: -0.0503 (tmm) REVERT: Q 141 LEU cc_start: 0.7438 (tt) cc_final: 0.6425 (tt) REVERT: Q 188 LEU cc_start: 0.9344 (mt) cc_final: 0.9065 (mt) REVERT: Q 261 VAL cc_start: 0.9196 (t) cc_final: 0.8959 (t) REVERT: Q 306 TYR cc_start: 0.7134 (t80) cc_final: 0.6763 (t80) REVERT: Q 341 THR cc_start: 0.8586 (p) cc_final: 0.8294 (p) REVERT: R 171 MET cc_start: 0.7512 (mtt) cc_final: 0.7114 (mtm) REVERT: R 189 GLU cc_start: 0.7581 (pt0) cc_final: 0.6652 (tm-30) REVERT: R 212 THR cc_start: 0.7946 (m) cc_final: 0.7542 (m) REVERT: R 225 LYS cc_start: 0.7346 (mmmt) cc_final: 0.6569 (mmmt) REVERT: R 256 THR cc_start: 0.8606 (p) cc_final: 0.8183 (t) REVERT: R 259 PHE cc_start: 0.5890 (m-10) cc_final: 0.5564 (m-10) REVERT: R 266 LEU cc_start: 0.7639 (tp) cc_final: 0.7245 (tp) REVERT: R 308 LEU cc_start: 0.8344 (mt) cc_final: 0.8028 (mt) REVERT: R 337 VAL cc_start: 0.8815 (p) cc_final: 0.8373 (p) REVERT: R 373 PRO cc_start: 0.7097 (Cg_exo) cc_final: 0.6823 (Cg_endo) REVERT: U 37 ILE cc_start: 0.7761 (pt) cc_final: 0.7398 (pt) REVERT: U 83 ILE cc_start: 0.8000 (mt) cc_final: 0.7763 (mt) REVERT: U 132 LEU cc_start: 0.8437 (mt) cc_final: 0.8048 (mp) REVERT: U 188 ILE cc_start: 0.8606 (mp) cc_final: 0.8371 (mp) REVERT: U 231 ASP cc_start: 0.7123 (t0) cc_final: 0.6170 (t0) REVERT: U 235 LEU cc_start: 0.7970 (mt) cc_final: 0.7583 (mt) REVERT: U 244 ASP cc_start: 0.6475 (p0) cc_final: 0.6011 (p0) REVERT: O 106 PHE cc_start: 0.5803 (m-10) cc_final: 0.5459 (m-10) REVERT: O 126 ILE cc_start: 0.3483 (pt) cc_final: 0.3277 (pt) REVERT: O 198 THR cc_start: 0.7938 (p) cc_final: 0.7612 (t) REVERT: O 369 ARG cc_start: 0.7530 (mtt180) cc_final: 0.7241 (mtt180) REVERT: H 56 LEU cc_start: 0.8472 (tt) cc_final: 0.8237 (tt) REVERT: H 295 PHE cc_start: 0.7654 (t80) cc_final: 0.6720 (t80) REVERT: H 308 PHE cc_start: 0.7487 (m-80) cc_final: 0.7208 (m-10) REVERT: H 334 LEU cc_start: 0.8204 (tp) cc_final: 0.7904 (tp) REVERT: H 368 PRO cc_start: 0.6834 (Cg_exo) cc_final: 0.6582 (Cg_endo) REVERT: H 396 MET cc_start: 0.7638 (mtm) cc_final: 0.7320 (mtt) REVERT: H 419 LEU cc_start: 0.8649 (mt) cc_final: 0.8384 (mt) REVERT: H 428 MET cc_start: 0.7375 (tpt) cc_final: 0.6836 (tpt) REVERT: I 62 MET cc_start: 0.5911 (tmm) cc_final: 0.5708 (tmm) REVERT: I 190 GLN cc_start: 0.8893 (pm20) cc_final: 0.8596 (pm20) REVERT: I 309 LEU cc_start: 0.8086 (tt) cc_final: 0.7673 (tt) REVERT: I 346 ARG cc_start: 0.7892 (mmm-85) cc_final: 0.7491 (mmm-85) REVERT: K 61 LEU cc_start: 0.7397 (tt) cc_final: 0.6832 (tt) REVERT: K 64 GLN cc_start: 0.8035 (mt0) cc_final: 0.7788 (mt0) REVERT: K 71 GLU cc_start: 0.6907 (mt-10) cc_final: 0.6516 (mm-30) REVERT: K 131 LEU cc_start: 0.8102 (mt) cc_final: 0.7799 (mm) REVERT: K 136 SER cc_start: 0.6937 (p) cc_final: 0.6735 (p) REVERT: K 147 VAL cc_start: 0.8926 (p) cc_final: 0.8527 (t) REVERT: K 148 ASP cc_start: 0.6923 (p0) cc_final: 0.6607 (p0) REVERT: K 190 LEU cc_start: 0.6989 (tp) cc_final: 0.6721 (tp) REVERT: K 219 LYS cc_start: 0.7381 (mtmt) cc_final: 0.7039 (mtmt) REVERT: K 221 MET cc_start: 0.7709 (ttp) cc_final: 0.7487 (ttp) REVERT: K 270 PHE cc_start: 0.8665 (t80) cc_final: 0.7699 (t80) REVERT: K 271 ILE cc_start: 0.8604 (mt) cc_final: 0.8189 (mm) REVERT: K 318 THR cc_start: 0.8111 (m) cc_final: 0.7664 (m) REVERT: K 353 PHE cc_start: 0.8246 (m-80) cc_final: 0.8025 (m-80) REVERT: K 370 SER cc_start: 0.8397 (p) cc_final: 0.8133 (p) REVERT: K 371 LEU cc_start: 0.8299 (mt) cc_final: 0.7547 (mp) REVERT: K 403 LEU cc_start: 0.7557 (tt) cc_final: 0.7227 (tt) REVERT: K 406 ASP cc_start: 0.7126 (m-30) cc_final: 0.6018 (m-30) REVERT: K 407 LEU cc_start: 0.8553 (tp) cc_final: 0.8337 (tp) REVERT: L 117 TYR cc_start: 0.4069 (m-10) cc_final: 0.3852 (m-10) REVERT: L 262 ILE cc_start: 0.7763 (mt) cc_final: 0.7493 (tp) REVERT: L 266 MET cc_start: 0.6216 (ppp) cc_final: 0.5870 (ppp) REVERT: L 306 MET cc_start: 0.5373 (mpp) cc_final: 0.4830 (mpp) REVERT: L 323 ILE cc_start: 0.7724 (mp) cc_final: 0.7382 (mp) REVERT: M 69 ILE cc_start: 0.6102 (pt) cc_final: 0.5901 (tt) REVERT: M 207 PHE cc_start: 0.6369 (m-10) cc_final: 0.5980 (m-10) REVERT: M 279 PHE cc_start: 0.7877 (t80) cc_final: 0.7481 (t80) REVERT: M 348 GLU cc_start: 0.6058 (pm20) cc_final: 0.5814 (pm20) REVERT: M 360 ILE cc_start: 0.8571 (tt) cc_final: 0.8203 (tt) REVERT: M 401 ILE cc_start: 0.8457 (mt) cc_final: 0.8001 (tp) REVERT: J 47 GLN cc_start: 0.8009 (mt0) cc_final: 0.7548 (mt0) REVERT: J 246 PHE cc_start: 0.8672 (t80) cc_final: 0.8077 (t80) REVERT: J 272 MET cc_start: 0.3015 (ttm) cc_final: 0.2683 (ttm) REVERT: J 327 ILE cc_start: 0.7899 (mt) cc_final: 0.7356 (mt) REVERT: J 330 ILE cc_start: 0.7826 (pt) cc_final: 0.6454 (mm) outliers start: 13 outliers final: 1 residues processed: 4831 average time/residue: 0.8973 time to fit residues: 7520.6279 Evaluate side-chains 3996 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3994 time to evaluate : 8.909 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 1112 optimal weight: 20.0000 chunk 758 optimal weight: 10.0000 chunk 19 optimal weight: 6.9990 chunk 994 optimal weight: 2.9990 chunk 551 optimal weight: 0.8980 chunk 1139 optimal weight: 9.9990 chunk 923 optimal weight: 9.9990 chunk 1 optimal weight: 6.9990 chunk 682 optimal weight: 8.9990 chunk 1199 optimal weight: 1.9990 chunk 337 optimal weight: 0.9980 overall best weight: 2.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 39 ASN ** a 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 184 ASN ** a 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 HIS ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 19 GLN ** d 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 122 GLN e 147 HIS e 154 GLN ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 152 ASN ** g 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 HIS ** g 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 248 ASN ** h 129 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 166 HIS ** i 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 8 ASN ** j 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 204 GLN ** k 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 37 GLN ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 164 GLN m 16 ASN m 102 GLN m 116 HIS ** m 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 35 GLN n 107 ASN n 264 GLN A 37 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 240 ASN B 218 ASN C 59 GLN ** C 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 120 GLN ** D 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 GLN ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 254 HIS E 23 GLN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 5 ASN F 110 HIS ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 210 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 69 GLN 2 95 HIS 3 169 GLN 4 63 ASN ** 4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 166 GLN 6 116 HIS ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 165 GLN V 88 GLN ** V 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 186 GLN V 220 GLN V 279 HIS ** T 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 74 ASN T 83 ASN T 94 HIS ** T 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 240 ASN ** Z 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 391 ASN ** Z 435 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 549 ASN Z 577 GLN Z 951 GLN ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 613 HIS ** N 654 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 766 GLN ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 207 ASN S 311 GLN S 314 ASN ** S 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 242 GLN P 334 ASN ** P 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 372 GLN ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN R 149 ASN ** R 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 193 GLN ** U 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 256 ASN ** O 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 89 GLN ** H 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 359 ASN I 68 HIS I 311 ASN ** K 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 HIS K 106 ASN ** K 419 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 409 HIS ** M 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 277 ASN J 379 GLN Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6368 moved from start: 0.7270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.081 112444 Z= 0.311 Angle : 0.739 11.321 151958 Z= 0.387 Chirality : 0.046 0.492 17231 Planarity : 0.005 0.104 19602 Dihedral : 6.655 154.926 15364 Min Nonbonded Distance : 1.800 Molprobity Statistics. All-atom Clashscore : 18.18 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.61 % Favored : 95.16 % Rotamer: Outliers : 0.07 % Allowed : 3.12 % Favored : 96.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -0.48 (0.07), residues: 13936 helix: 0.61 (0.06), residues: 6694 sheet: -0.12 (0.11), residues: 2027 loop : -1.58 (0.08), residues: 5215 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.077 0.002 TRP 2 193 HIS 0.016 0.002 HIS P 282 PHE 0.060 0.003 PHE k 176 TYR 0.070 0.002 TYR A 106 ARG 0.027 0.001 ARG I 61 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4760 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 4752 time to evaluate : 8.990 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: a 67 THR cc_start: 0.6504 (p) cc_final: 0.5674 (p) REVERT: a 112 MET cc_start: 0.8161 (ttp) cc_final: 0.7503 (ttm) REVERT: a 117 LEU cc_start: 0.7505 (mm) cc_final: 0.7088 (mm) REVERT: a 156 LYS cc_start: 0.7068 (ttpt) cc_final: 0.6044 (ttpt) REVERT: b 109 LEU cc_start: 0.8175 (mm) cc_final: 0.7754 (mm) REVERT: b 195 THR cc_start: 0.7539 (m) cc_final: 0.6853 (m) REVERT: b 224 TYR cc_start: 0.6611 (p90) cc_final: 0.6197 (p90) REVERT: c 67 TYR cc_start: 0.6826 (m-80) cc_final: 0.6373 (m-80) REVERT: c 93 ILE cc_start: 0.8520 (mt) cc_final: 0.8318 (mt) REVERT: c 120 GLN cc_start: 0.7284 (pt0) cc_final: 0.6994 (pp30) REVERT: c 140 TYR cc_start: 0.6849 (t80) cc_final: 0.6636 (t80) REVERT: c 184 MET cc_start: 0.3928 (tpt) cc_final: 0.3048 (tpt) REVERT: c 192 LEU cc_start: 0.6575 (tp) cc_final: 0.6285 (tt) REVERT: d 67 ILE cc_start: 0.7152 (mt) cc_final: 0.6866 (mt) REVERT: d 229 ILE cc_start: 0.7272 (mt) cc_final: 0.7037 (mt) REVERT: e 88 MET cc_start: 0.8015 (tpp) cc_final: 0.7172 (tpp) REVERT: e 134 MET cc_start: 0.5338 (mmm) cc_final: 0.4921 (mmt) REVERT: e 156 PHE cc_start: 0.5416 (m-10) cc_final: 0.4081 (m-10) REVERT: e 165 TYR cc_start: 0.4527 (m-80) cc_final: 0.3998 (m-80) REVERT: e 236 THR cc_start: 0.4969 (m) cc_final: 0.4580 (m) REVERT: e 239 LEU cc_start: 0.8214 (mt) cc_final: 0.7865 (mp) REVERT: f 88 LEU cc_start: 0.8188 (tp) cc_final: 0.7695 (tp) REVERT: f 126 ARG cc_start: 0.6307 (ptp90) cc_final: 0.5831 (ptp90) REVERT: f 138 ASP cc_start: 0.8036 (p0) cc_final: 0.7739 (p0) REVERT: f 140 SER cc_start: 0.8907 (m) cc_final: 0.8278 (p) REVERT: f 161 ILE cc_start: 0.5096 (pt) cc_final: 0.4801 (pt) REVERT: g 70 VAL cc_start: 0.7540 (t) cc_final: 0.7205 (t) REVERT: g 236 LEU cc_start: 0.6772 (tp) cc_final: 0.6412 (tp) REVERT: h 81 THR cc_start: 0.8378 (t) cc_final: 0.8168 (t) REVERT: h 96 TYR cc_start: 0.7913 (t80) cc_final: 0.7687 (t80) REVERT: h 98 ASN cc_start: 0.7831 (t0) cc_final: 0.7580 (t0) REVERT: h 118 GLU cc_start: 0.4682 (tt0) cc_final: 0.4457 (tt0) REVERT: h 120 TYR cc_start: 0.7767 (m-10) cc_final: 0.7316 (m-10) REVERT: h 165 LYS cc_start: 0.8911 (ptmm) cc_final: 0.8382 (ptpp) REVERT: h 193 GLU cc_start: 0.7792 (pp20) cc_final: 0.7322 (pp20) REVERT: i 60 CYS cc_start: 0.7057 (p) cc_final: 0.6848 (p) REVERT: i 65 ARG cc_start: 0.7175 (ttm170) cc_final: 0.6879 (ptp90) REVERT: i 80 ASP cc_start: 0.8414 (m-30) cc_final: 0.7896 (m-30) REVERT: i 110 GLN cc_start: 0.6726 (tp40) cc_final: 0.6049 (tp40) REVERT: i 113 LYS cc_start: 0.8221 (ttpt) cc_final: 0.7407 (ttpt) REVERT: i 119 TYR cc_start: 0.8200 (m-80) cc_final: 0.7850 (m-80) REVERT: i 186 ASP cc_start: 0.6974 (m-30) cc_final: 0.6584 (m-30) REVERT: j 23 ILE cc_start: 0.8574 (tt) cc_final: 0.8306 (tt) REVERT: j 28 ARG cc_start: 0.7930 (tpt-90) cc_final: 0.7603 (tpt-90) REVERT: j 63 LEU cc_start: 0.8051 (mt) cc_final: 0.7763 (mt) REVERT: j 66 MET cc_start: 0.8055 (ppp) cc_final: 0.7854 (ppp) REVERT: j 75 LYS cc_start: 0.8003 (tppt) cc_final: 0.7746 (tppp) REVERT: j 131 ASP cc_start: 0.6748 (p0) cc_final: 0.6199 (p0) REVERT: j 168 SER cc_start: 0.8196 (p) cc_final: 0.7938 (p) REVERT: j 183 TRP cc_start: 0.8423 (t60) cc_final: 0.7928 (t60) REVERT: k 69 ILE cc_start: 0.8637 (pt) cc_final: 0.8428 (pt) REVERT: k 75 LEU cc_start: 0.7933 (mp) cc_final: 0.7727 (mp) REVERT: k 101 ASN cc_start: 0.7902 (p0) cc_final: 0.7689 (p0) REVERT: k 102 VAL cc_start: 0.7676 (m) cc_final: 0.7471 (m) REVERT: k 116 LEU cc_start: 0.7757 (tp) cc_final: 0.7463 (tp) REVERT: k 156 GLU cc_start: 0.6490 (pt0) cc_final: 0.6227 (pt0) REVERT: l 127 CYS cc_start: 0.8134 (m) cc_final: 0.6713 (m) REVERT: l 128 GLN cc_start: 0.7415 (mt0) cc_final: 0.7093 (mt0) REVERT: l 134 LEU cc_start: 0.8576 (tp) cc_final: 0.8296 (tp) REVERT: l 172 MET cc_start: 0.7776 (tpp) cc_final: 0.7564 (tpt) REVERT: l 223 LEU cc_start: 0.7416 (tp) cc_final: 0.6942 (tp) REVERT: m 70 ASP cc_start: 0.7134 (m-30) cc_final: 0.6753 (m-30) REVERT: m 77 LYS cc_start: 0.8498 (mttm) cc_final: 0.7746 (mmtt) REVERT: m 153 LEU cc_start: 0.8430 (mp) cc_final: 0.8219 (mp) REVERT: m 160 ASN cc_start: 0.8357 (t0) cc_final: 0.8105 (t0) REVERT: m 161 GLN cc_start: 0.7826 (mp10) cc_final: 0.6785 (mp10) REVERT: m 164 PHE cc_start: 0.7365 (m-80) cc_final: 0.7136 (m-80) REVERT: m 195 SER cc_start: 0.9287 (m) cc_final: 0.8934 (p) REVERT: n 36 GLN cc_start: 0.8362 (tm-30) cc_final: 0.8144 (tm-30) REVERT: n 50 ASP cc_start: 0.6873 (p0) cc_final: 0.6466 (p0) REVERT: n 76 ILE cc_start: 0.9121 (mm) cc_final: 0.8690 (mm) REVERT: n 78 VAL cc_start: 0.8678 (t) cc_final: 0.8476 (t) REVERT: n 81 ASN cc_start: 0.6761 (m-40) cc_final: 0.6375 (m-40) REVERT: n 86 ILE cc_start: 0.8706 (pt) cc_final: 0.8300 (pt) REVERT: n 99 LEU cc_start: 0.8819 (mt) cc_final: 0.8190 (mt) REVERT: n 102 ASP cc_start: 0.7617 (m-30) cc_final: 0.7188 (m-30) REVERT: n 105 THR cc_start: 0.8967 (p) cc_final: 0.7459 (p) REVERT: n 109 TYR cc_start: 0.7825 (m-80) cc_final: 0.7438 (m-80) REVERT: n 126 PHE cc_start: 0.7739 (t80) cc_final: 0.7363 (t80) REVERT: n 138 SER cc_start: 0.8713 (m) cc_final: 0.8487 (t) REVERT: n 162 TYR cc_start: 0.8128 (t80) cc_final: 0.7791 (t80) REVERT: n 215 ARG cc_start: 0.8172 (mtm110) cc_final: 0.7859 (mtm110) REVERT: A 32 PHE cc_start: 0.8974 (m-80) cc_final: 0.8402 (m-80) REVERT: A 75 ILE cc_start: 0.9344 (mm) cc_final: 0.8901 (tp) REVERT: A 127 ILE cc_start: 0.9069 (tp) cc_final: 0.8715 (tt) REVERT: A 134 MET cc_start: 0.7181 (mpp) cc_final: 0.6787 (mpp) REVERT: A 163 TYR cc_start: 0.9119 (p90) cc_final: 0.8746 (p90) REVERT: A 171 THR cc_start: 0.8147 (m) cc_final: 0.7792 (m) REVERT: A 200 GLU cc_start: 0.7662 (mp0) cc_final: 0.7461 (pm20) REVERT: A 211 ILE cc_start: 0.7452 (mm) cc_final: 0.7153 (mm) REVERT: A 239 GLU cc_start: 0.6810 (pp20) cc_final: 0.6521 (pp20) REVERT: A 245 LEU cc_start: 0.8722 (mt) cc_final: 0.8390 (mt) REVERT: B 33 THR cc_start: 0.9398 (m) cc_final: 0.8985 (t) REVERT: B 58 SER cc_start: 0.8057 (m) cc_final: 0.7760 (m) REVERT: B 98 LYS cc_start: 0.8481 (tttp) cc_final: 0.8169 (tptm) REVERT: B 140 ASP cc_start: 0.8856 (p0) cc_final: 0.8614 (p0) REVERT: B 159 TRP cc_start: 0.7978 (m100) cc_final: 0.7005 (m100) REVERT: B 177 LYS cc_start: 0.6564 (tptp) cc_final: 0.5892 (tptp) REVERT: B 208 THR cc_start: 0.8807 (p) cc_final: 0.8061 (t) REVERT: B 230 ASP cc_start: 0.7253 (p0) cc_final: 0.6931 (p0) REVERT: C 34 THR cc_start: 0.8490 (m) cc_final: 0.8209 (m) REVERT: C 38 ILE cc_start: 0.8929 (mp) cc_final: 0.8644 (mm) REVERT: C 136 ILE cc_start: 0.9334 (mm) cc_final: 0.9133 (mm) REVERT: C 161 LYS cc_start: 0.7589 (mptt) cc_final: 0.7353 (mmtp) REVERT: C 175 LEU cc_start: 0.8423 (mt) cc_final: 0.7841 (mt) REVERT: C 195 LYS cc_start: 0.8699 (mtpt) cc_final: 0.7492 (tptp) REVERT: C 199 LYS cc_start: 0.7721 (mtpt) cc_final: 0.7244 (ttpt) REVERT: C 235 ILE cc_start: 0.8792 (mt) cc_final: 0.8572 (mt) REVERT: C 240 VAL cc_start: 0.7530 (p) cc_final: 0.7273 (p) REVERT: C 241 LYS cc_start: 0.7833 (mmpt) cc_final: 0.7461 (mmtm) REVERT: D 24 LEU cc_start: 0.8934 (mt) cc_final: 0.8627 (mt) REVERT: D 32 CYS cc_start: 0.7913 (m) cc_final: 0.7557 (m) REVERT: D 73 LEU cc_start: 0.9245 (tp) cc_final: 0.9035 (tp) REVERT: D 101 GLU cc_start: 0.8195 (tt0) cc_final: 0.7731 (tm-30) REVERT: D 138 PHE cc_start: 0.9124 (m-80) cc_final: 0.8664 (m-10) REVERT: D 150 THR cc_start: 0.7778 (t) cc_final: 0.7314 (t) REVERT: D 156 TYR cc_start: 0.8835 (p90) cc_final: 0.8619 (p90) REVERT: D 236 ILE cc_start: 0.8182 (mt) cc_final: 0.7793 (mt) REVERT: E 55 THR cc_start: 0.8811 (m) cc_final: 0.8458 (m) REVERT: E 62 ASP cc_start: 0.8285 (p0) cc_final: 0.7753 (p0) REVERT: E 78 MET cc_start: 0.7992 (ptp) cc_final: 0.7390 (mtm) REVERT: E 100 ASN cc_start: 0.9073 (t0) cc_final: 0.8490 (t0) REVERT: E 110 GLU cc_start: 0.7167 (tt0) cc_final: 0.6615 (tt0) REVERT: E 113 THR cc_start: 0.8328 (m) cc_final: 0.7892 (m) REVERT: E 117 CYS cc_start: 0.8492 (m) cc_final: 0.8024 (m) REVERT: E 204 LEU cc_start: 0.8529 (tp) cc_final: 0.8170 (tp) REVERT: F 7 ASP cc_start: 0.8154 (p0) cc_final: 0.7099 (p0) REVERT: F 57 SER cc_start: 0.8674 (t) cc_final: 0.8473 (t) REVERT: F 60 GLN cc_start: 0.7423 (pt0) cc_final: 0.7115 (pt0) REVERT: F 114 ASP cc_start: 0.8178 (m-30) cc_final: 0.7970 (m-30) REVERT: F 135 ILE cc_start: 0.9379 (pt) cc_final: 0.8861 (pt) REVERT: F 147 PHE cc_start: 0.8058 (t80) cc_final: 0.7754 (t80) REVERT: F 156 LEU cc_start: 0.8103 (mp) cc_final: 0.7460 (mp) REVERT: F 176 LEU cc_start: 0.7138 (tp) cc_final: 0.6843 (tp) REVERT: F 177 ASP cc_start: 0.6872 (p0) cc_final: 0.6450 (p0) REVERT: F 222 PHE cc_start: 0.8815 (t80) cc_final: 0.8537 (t80) REVERT: F 233 TYR cc_start: 0.8920 (m-10) cc_final: 0.8328 (m-10) REVERT: G 33 ASN cc_start: 0.8582 (m-40) cc_final: 0.8323 (m-40) REVERT: G 60 VAL cc_start: 0.8976 (t) cc_final: 0.8526 (t) REVERT: G 109 ILE cc_start: 0.9445 (mm) cc_final: 0.9228 (mm) REVERT: G 191 GLU cc_start: 0.5728 (mm-30) cc_final: 0.5525 (mm-30) REVERT: 1 48 ASP cc_start: 0.8593 (m-30) cc_final: 0.7916 (m-30) REVERT: 1 61 THR cc_start: 0.8468 (p) cc_final: 0.8236 (p) REVERT: 1 77 SER cc_start: 0.9355 (p) cc_final: 0.9067 (p) REVERT: 1 78 GLN cc_start: 0.8439 (tt0) cc_final: 0.8041 (tt0) REVERT: 1 100 ASP cc_start: 0.8224 (p0) cc_final: 0.7939 (p0) REVERT: 1 102 LEU cc_start: 0.9359 (mt) cc_final: 0.9145 (mt) REVERT: 1 124 LEU cc_start: 0.9653 (mm) cc_final: 0.9438 (mm) REVERT: 1 128 VAL cc_start: 0.9105 (m) cc_final: 0.8876 (m) REVERT: 2 62 LYS cc_start: 0.9103 (mmtm) cc_final: 0.8446 (mmmm) REVERT: 2 82 GLU cc_start: 0.7357 (mt-10) cc_final: 0.7101 (mt-10) REVERT: 2 128 ILE cc_start: 0.9165 (mm) cc_final: 0.8812 (mm) REVERT: 2 182 LYS cc_start: 0.8717 (pttp) cc_final: 0.7717 (pttm) REVERT: 3 93 SER cc_start: 0.9380 (p) cc_final: 0.9077 (t) REVERT: 3 125 ASP cc_start: 0.8788 (p0) cc_final: 0.8465 (p0) REVERT: 3 141 THR cc_start: 0.9015 (p) cc_final: 0.8736 (p) REVERT: 3 159 GLU cc_start: 0.7409 (pp20) cc_final: 0.6941 (pp20) REVERT: 4 53 THR cc_start: 0.8736 (p) cc_final: 0.8490 (p) REVERT: 4 63 ASN cc_start: 0.8503 (m110) cc_final: 0.8162 (m-40) REVERT: 4 73 TYR cc_start: 0.7472 (t80) cc_final: 0.7112 (t80) REVERT: 4 101 ASN cc_start: 0.8641 (p0) cc_final: 0.8143 (p0) REVERT: 4 103 LEU cc_start: 0.8544 (mt) cc_final: 0.8314 (mt) REVERT: 4 116 LEU cc_start: 0.9153 (tp) cc_final: 0.8862 (tp) REVERT: 4 172 MET cc_start: 0.8810 (tmm) cc_final: 0.7907 (tmm) REVERT: 5 83 PHE cc_start: 0.8658 (p90) cc_final: 0.7681 (p90) REVERT: 5 88 ILE cc_start: 0.8884 (mm) cc_final: 0.8383 (mm) REVERT: 5 120 MET cc_start: 0.7054 (ttm) cc_final: 0.6693 (ttm) REVERT: 5 146 LYS cc_start: 0.8633 (mtpt) cc_final: 0.7536 (mtmt) REVERT: 5 160 ASN cc_start: 0.9001 (m110) cc_final: 0.8605 (t0) REVERT: 5 277 GLU cc_start: 0.7016 (tm-30) cc_final: 0.6807 (tm-30) REVERT: 6 60 MET cc_start: 0.8101 (tmm) cc_final: 0.7739 (tmm) REVERT: 6 80 VAL cc_start: 0.8978 (t) cc_final: 0.8651 (p) REVERT: 6 82 TRP cc_start: 0.7721 (m100) cc_final: 0.7360 (m100) REVERT: 6 88 ASN cc_start: 0.8006 (p0) cc_final: 0.7749 (p0) REVERT: 6 102 GLN cc_start: 0.9143 (tt0) cc_final: 0.8525 (tt0) REVERT: 6 119 ILE cc_start: 0.9052 (pt) cc_final: 0.8708 (pt) REVERT: 6 122 LEU cc_start: 0.9068 (mt) cc_final: 0.8862 (mt) REVERT: 6 139 TYR cc_start: 0.8552 (p90) cc_final: 0.7960 (p90) REVERT: 6 178 LYS cc_start: 0.8096 (tppt) cc_final: 0.7812 (tppt) REVERT: 6 200 THR cc_start: 0.9466 (p) cc_final: 0.9105 (t) REVERT: 6 212 ILE cc_start: 0.8352 (mp) cc_final: 0.7963 (mm) REVERT: 6 228 LYS cc_start: 0.7533 (tptt) cc_final: 0.7297 (tptm) REVERT: 7 93 MET cc_start: 0.8183 (tpp) cc_final: 0.7801 (tpp) REVERT: 7 94 GLN cc_start: 0.8204 (mm-40) cc_final: 0.6752 (mm-40) REVERT: 7 97 GLU cc_start: 0.8100 (mt-10) cc_final: 0.7268 (mt-10) REVERT: 7 148 ILE cc_start: 0.9563 (tp) cc_final: 0.9358 (tp) REVERT: 7 208 GLU cc_start: 0.6961 (tm-30) cc_final: 0.6759 (tm-30) REVERT: 7 217 LEU cc_start: 0.8789 (mt) cc_final: 0.8577 (mt) REVERT: V 56 GLU cc_start: 0.5416 (mm-30) cc_final: 0.5175 (mp0) REVERT: V 108 TYR cc_start: 0.7403 (p90) cc_final: 0.6850 (p90) REVERT: V 116 CYS cc_start: 0.8914 (m) cc_final: 0.8523 (t) REVERT: V 117 TRP cc_start: 0.4438 (t60) cc_final: 0.3549 (t60) REVERT: V 130 GLU cc_start: 0.6212 (tp30) cc_final: 0.6003 (tp30) REVERT: V 198 SER cc_start: 0.8497 (t) cc_final: 0.7536 (t) REVERT: V 212 MET cc_start: 0.6425 (tpp) cc_final: 0.6192 (tpp) REVERT: T 54 ASP cc_start: 0.4842 (t0) cc_final: 0.4382 (t0) REVERT: T 88 TYR cc_start: 0.2268 (m-80) cc_final: 0.1544 (m-80) REVERT: T 144 TYR cc_start: 0.3209 (m-80) cc_final: 0.2965 (m-80) REVERT: T 264 MET cc_start: 0.7427 (ptp) cc_final: 0.6535 (ptp) REVERT: Y 1 MET cc_start: 0.3894 (mmt) cc_final: 0.2747 (tpp) REVERT: Z 306 MET cc_start: 0.3299 (mmt) cc_final: 0.2915 (mmt) REVERT: Z 765 MET cc_start: 0.5990 (mpp) cc_final: 0.5335 (mpp) REVERT: Z 894 MET cc_start: -0.2223 (mtt) cc_final: -0.2598 (ttp) REVERT: N 185 ILE cc_start: 0.5816 (mt) cc_final: 0.5520 (mt) REVERT: N 381 GLU cc_start: 0.6344 (tt0) cc_final: 0.5780 (tt0) REVERT: N 421 ASP cc_start: 0.5965 (p0) cc_final: 0.5530 (p0) REVERT: N 427 ILE cc_start: 0.8236 (pt) cc_final: 0.7812 (pt) REVERT: N 429 GLU cc_start: 0.6993 (pt0) cc_final: 0.6626 (pt0) REVERT: N 517 LEU cc_start: 0.8392 (mt) cc_final: 0.7980 (mt) REVERT: N 540 LEU cc_start: 0.7830 (tt) cc_final: 0.7484 (tp) REVERT: N 555 ILE cc_start: 0.8615 (mt) cc_final: 0.8317 (mt) REVERT: N 634 LEU cc_start: 0.7129 (tt) cc_final: 0.6481 (tp) REVERT: N 657 MET cc_start: 0.8382 (mmm) cc_final: 0.7563 (mmm) REVERT: S 139 HIS cc_start: 0.3196 (m170) cc_final: 0.2074 (m170) REVERT: S 140 LEU cc_start: 0.5585 (tp) cc_final: 0.4929 (tp) REVERT: S 186 TYR cc_start: 0.1126 (m-80) cc_final: 0.0487 (m-80) REVERT: S 213 THR cc_start: 0.7361 (p) cc_final: 0.6996 (p) REVERT: S 227 ASN cc_start: 0.6504 (t0) cc_final: 0.6094 (t0) REVERT: S 229 THR cc_start: 0.6929 (m) cc_final: 0.6392 (m) REVERT: S 354 LEU cc_start: 0.8085 (mt) cc_final: 0.7179 (tp) REVERT: S 477 VAL cc_start: 0.7162 (t) cc_final: 0.6878 (t) REVERT: P 71 LYS cc_start: 0.5202 (pttm) cc_final: 0.3820 (pttm) REVERT: P 138 ARG cc_start: 0.7073 (mmm-85) cc_final: 0.6723 (mmm-85) REVERT: P 282 HIS cc_start: 0.6690 (m-70) cc_final: 0.6418 (m90) REVERT: P 313 ILE cc_start: 0.8548 (mp) cc_final: 0.8147 (tp) REVERT: P 342 GLN cc_start: 0.6257 (tm-30) cc_final: 0.5947 (tm-30) REVERT: P 433 ILE cc_start: 0.8131 (mm) cc_final: 0.7775 (mm) REVERT: P 434 THR cc_start: 0.8755 (p) cc_final: 0.8407 (t) REVERT: Q 130 ARG cc_start: 0.4885 (mpt180) cc_final: 0.4603 (mmt-90) REVERT: Q 178 HIS cc_start: 0.7760 (m-70) cc_final: 0.7477 (m-70) REVERT: Q 188 LEU cc_start: 0.9188 (mt) cc_final: 0.8901 (mt) REVERT: Q 261 VAL cc_start: 0.9150 (t) cc_final: 0.8653 (t) REVERT: Q 306 TYR cc_start: 0.7205 (t80) cc_final: 0.6721 (t80) REVERT: Q 315 ASN cc_start: 0.7447 (p0) cc_final: 0.7222 (p0) REVERT: Q 343 LEU cc_start: 0.8361 (tt) cc_final: 0.8072 (tp) REVERT: Q 362 ILE cc_start: 0.8835 (mt) cc_final: 0.8584 (mm) REVERT: R 189 GLU cc_start: 0.7893 (pt0) cc_final: 0.6582 (tm-30) REVERT: R 212 THR cc_start: 0.8121 (m) cc_final: 0.7889 (m) REVERT: R 225 LYS cc_start: 0.7296 (mmmt) cc_final: 0.7007 (mmmm) REVERT: R 256 THR cc_start: 0.8692 (p) cc_final: 0.8121 (t) REVERT: R 337 VAL cc_start: 0.8596 (p) cc_final: 0.8389 (p) REVERT: U 37 ILE cc_start: 0.7825 (pt) cc_final: 0.7556 (pt) REVERT: U 83 ILE cc_start: 0.8014 (mt) cc_final: 0.7595 (mt) REVERT: U 105 LYS cc_start: 0.8009 (ttpt) cc_final: 0.7420 (tttt) REVERT: U 215 ILE cc_start: 0.7477 (mt) cc_final: 0.6853 (tt) REVERT: O 198 THR cc_start: 0.7801 (p) cc_final: 0.7242 (t) REVERT: H 56 LEU cc_start: 0.8418 (tt) cc_final: 0.8174 (tt) REVERT: H 295 PHE cc_start: 0.7636 (t80) cc_final: 0.6797 (t80) REVERT: H 308 PHE cc_start: 0.7403 (m-80) cc_final: 0.7148 (m-80) REVERT: H 334 LEU cc_start: 0.8276 (tp) cc_final: 0.7833 (tp) REVERT: H 419 LEU cc_start: 0.8721 (mt) cc_final: 0.8468 (mt) REVERT: H 428 MET cc_start: 0.7111 (tpt) cc_final: 0.6704 (tpt) REVERT: I 128 TYR cc_start: 0.7085 (m-80) cc_final: 0.6785 (m-10) REVERT: I 190 GLN cc_start: 0.8879 (pm20) cc_final: 0.8541 (pm20) REVERT: I 206 GLU cc_start: 0.7109 (pp20) cc_final: 0.6664 (pp20) REVERT: I 222 TYR cc_start: 0.7840 (p90) cc_final: 0.7622 (p90) REVERT: I 257 LEU cc_start: 0.7895 (mt) cc_final: 0.7614 (mt) REVERT: I 309 LEU cc_start: 0.8027 (tt) cc_final: 0.7628 (tt) REVERT: I 318 ASP cc_start: 0.7045 (t0) cc_final: 0.6712 (t70) REVERT: I 338 LEU cc_start: 0.8753 (tp) cc_final: 0.8486 (tp) REVERT: K 61 LEU cc_start: 0.7536 (tt) cc_final: 0.6967 (tt) REVERT: K 64 GLN cc_start: 0.7789 (mt0) cc_final: 0.7570 (mt0) REVERT: K 71 GLU cc_start: 0.6851 (mt-10) cc_final: 0.6353 (mm-30) REVERT: K 131 LEU cc_start: 0.8377 (mt) cc_final: 0.8146 (mt) REVERT: K 136 SER cc_start: 0.7133 (p) cc_final: 0.6893 (p) REVERT: K 190 LEU cc_start: 0.7039 (tp) cc_final: 0.6826 (tp) REVERT: K 219 LYS cc_start: 0.7881 (mtmt) cc_final: 0.7282 (mtmt) REVERT: K 221 MET cc_start: 0.7913 (ttp) cc_final: 0.7566 (ttp) REVERT: K 270 PHE cc_start: 0.8665 (t80) cc_final: 0.7697 (t80) REVERT: K 297 ILE cc_start: 0.8785 (mt) cc_final: 0.8555 (mt) REVERT: K 318 THR cc_start: 0.8127 (m) cc_final: 0.7825 (m) REVERT: K 353 PHE cc_start: 0.8176 (m-80) cc_final: 0.7898 (m-80) REVERT: K 371 LEU cc_start: 0.7958 (mt) cc_final: 0.7462 (mt) REVERT: K 386 ILE cc_start: 0.8488 (mm) cc_final: 0.7959 (mm) REVERT: K 405 SER cc_start: 0.7979 (p) cc_final: 0.7211 (t) REVERT: K 406 ASP cc_start: 0.7177 (m-30) cc_final: 0.6092 (m-30) REVERT: L 117 TYR cc_start: 0.4209 (m-10) cc_final: 0.3914 (m-10) REVERT: L 323 ILE cc_start: 0.7762 (mp) cc_final: 0.7394 (mp) REVERT: M 189 GLN cc_start: 0.6611 (mm-40) cc_final: 0.6390 (mm110) REVERT: M 205 ASP cc_start: 0.7790 (t70) cc_final: 0.7404 (t70) REVERT: M 228 LYS cc_start: 0.7187 (mtmm) cc_final: 0.6632 (mtmt) REVERT: M 267 PHE cc_start: 0.6223 (p90) cc_final: 0.5979 (p90) REVERT: M 269 LEU cc_start: 0.7020 (mt) cc_final: 0.6689 (mt) REVERT: M 279 PHE cc_start: 0.7501 (t80) cc_final: 0.7097 (t80) REVERT: M 306 LEU cc_start: 0.7649 (tp) cc_final: 0.7437 (tp) REVERT: M 387 ASN cc_start: 0.7664 (m-40) cc_final: 0.7396 (m-40) REVERT: M 401 ILE cc_start: 0.8116 (mt) cc_final: 0.7731 (tp) REVERT: J 45 GLU cc_start: 0.7504 (tm-30) cc_final: 0.7214 (tm-30) REVERT: J 47 GLN cc_start: 0.8144 (mt0) cc_final: 0.7666 (mt0) REVERT: J 149 MET cc_start: 0.7165 (mpp) cc_final: 0.6156 (mmt) REVERT: J 153 LEU cc_start: 0.7557 (mm) cc_final: 0.7186 (mm) REVERT: J 166 LEU cc_start: 0.7946 (tp) cc_final: 0.7693 (tt) REVERT: J 198 LEU cc_start: 0.8516 (tp) cc_final: 0.8224 (tp) outliers start: 8 outliers final: 1 residues processed: 4755 average time/residue: 0.8877 time to fit residues: 7333.7177 Evaluate side-chains 3953 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3952 time to evaluate : 9.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 449 optimal weight: 0.5980 chunk 1202 optimal weight: 6.9990 chunk 264 optimal weight: 5.9990 chunk 784 optimal weight: 20.0000 chunk 329 optimal weight: 0.6980 chunk 1337 optimal weight: 2.9990 chunk 1109 optimal weight: 8.9990 chunk 619 optimal weight: 4.9990 chunk 111 optimal weight: 7.9990 chunk 442 optimal weight: 0.9980 chunk 701 optimal weight: 5.9990 overall best weight: 2.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 209 HIS b 94 HIS b 119 GLN ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 152 ASN d 19 GLN ** d 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 180 GLN ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 71 HIS i 170 HIS i 189 GLN ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 8 ASN ** j 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 204 GLN ** k 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 ASN ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 116 HIS m 143 GLN ** m 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 35 GLN n 141 ASN n 264 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 149 GLN B 218 ASN C 21 GLN C 103 ASN D 19 GLN ** D 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 210 ASN G 23 GLN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 173 GLN ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 113 ASN 3 169 GLN 4 63 ASN 4 78 GLN 4 86 GLN 4 166 GLN ** 5 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 246 GLN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 186 GLN V 222 GLN V 279 HIS ** T 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 ASN T 192 ASN Y 58 ASN Y 63 ASN Z 17 GLN ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 338 HIS ** Z 435 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 549 ASN ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 613 HIS ** N 654 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 312 GLN ** S 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 242 GLN P 394 ASN ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 417 HIS Q 178 HIS ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN R 149 ASN ** R 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 376 GLN ** H 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 311 ASN K 106 ASN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 419 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 65 ASN ** M 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 277 ASN Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6376 moved from start: 0.7645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 112444 Z= 0.265 Angle : 0.703 12.139 151958 Z= 0.369 Chirality : 0.045 0.472 17231 Planarity : 0.005 0.113 19602 Dihedral : 6.570 156.942 15364 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 17.82 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.44 % Favored : 95.34 % Rotamer: Outliers : 0.05 % Allowed : 2.12 % Favored : 97.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -0.46 (0.07), residues: 13936 helix: 0.62 (0.06), residues: 6686 sheet: -0.09 (0.11), residues: 1978 loop : -1.55 (0.08), residues: 5272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP h 174 HIS 0.021 0.001 HIS P 282 PHE 0.045 0.002 PHE M 315 TYR 0.058 0.002 TYR A 106 ARG 0.014 0.001 ARG I 61 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4753 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 4747 time to evaluate : 9.155 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: a 112 MET cc_start: 0.7838 (ttp) cc_final: 0.7176 (ttp) REVERT: a 156 LYS cc_start: 0.7044 (ttpt) cc_final: 0.6470 (ttpt) REVERT: b 109 LEU cc_start: 0.8001 (mm) cc_final: 0.7502 (mm) REVERT: b 193 LEU cc_start: 0.7448 (tt) cc_final: 0.7223 (tt) REVERT: b 221 LEU cc_start: 0.8310 (tp) cc_final: 0.8010 (tp) REVERT: b 224 TYR cc_start: 0.6349 (p90) cc_final: 0.5904 (p90) REVERT: c 67 TYR cc_start: 0.6739 (m-80) cc_final: 0.6361 (m-80) REVERT: c 184 MET cc_start: 0.4170 (tpt) cc_final: 0.3171 (tpt) REVERT: d 229 ILE cc_start: 0.7204 (mt) cc_final: 0.6996 (mt) REVERT: e 88 MET cc_start: 0.8115 (tpp) cc_final: 0.7139 (tpp) REVERT: e 236 THR cc_start: 0.4716 (m) cc_final: 0.4363 (m) REVERT: e 239 LEU cc_start: 0.8204 (mt) cc_final: 0.7758 (mp) REVERT: f 83 VAL cc_start: 0.8289 (p) cc_final: 0.7970 (p) REVERT: f 87 TYR cc_start: 0.7918 (t80) cc_final: 0.7492 (t80) REVERT: f 88 LEU cc_start: 0.8100 (tp) cc_final: 0.7372 (tp) REVERT: f 95 SER cc_start: 0.7213 (m) cc_final: 0.6641 (m) REVERT: f 138 ASP cc_start: 0.8021 (p0) cc_final: 0.7659 (p0) REVERT: f 140 SER cc_start: 0.8904 (m) cc_final: 0.8368 (p) REVERT: g 58 LEU cc_start: 0.5581 (mt) cc_final: 0.4862 (mt) REVERT: g 73 HIS cc_start: 0.7158 (p-80) cc_final: 0.6958 (p90) REVERT: g 141 VAL cc_start: 0.8024 (t) cc_final: 0.7731 (t) REVERT: h 68 VAL cc_start: 0.9091 (t) cc_final: 0.8739 (t) REVERT: h 92 LYS cc_start: 0.8107 (ptmm) cc_final: 0.7772 (tttt) REVERT: h 96 TYR cc_start: 0.7961 (t80) cc_final: 0.7534 (t80) REVERT: h 98 ASN cc_start: 0.7793 (t0) cc_final: 0.7295 (t0) REVERT: h 106 ILE cc_start: 0.8570 (mp) cc_final: 0.8218 (mp) REVERT: h 141 THR cc_start: 0.8757 (p) cc_final: 0.8532 (p) REVERT: h 143 ILE cc_start: 0.8480 (mp) cc_final: 0.7892 (mp) REVERT: h 161 VAL cc_start: 0.7817 (t) cc_final: 0.7488 (t) REVERT: h 193 GLU cc_start: 0.7902 (pp20) cc_final: 0.6988 (pp20) REVERT: i 60 CYS cc_start: 0.7040 (p) cc_final: 0.6011 (p) REVERT: i 80 ASP cc_start: 0.8534 (m-30) cc_final: 0.8148 (m-30) REVERT: i 110 GLN cc_start: 0.6686 (tp40) cc_final: 0.5970 (tp40) REVERT: i 113 LYS cc_start: 0.8291 (ttpt) cc_final: 0.7405 (ttpt) REVERT: i 119 TYR cc_start: 0.8223 (m-80) cc_final: 0.7939 (m-80) REVERT: i 155 SER cc_start: 0.7119 (p) cc_final: 0.6900 (p) REVERT: i 161 LEU cc_start: 0.8602 (mp) cc_final: 0.8380 (mp) REVERT: i 164 MET cc_start: 0.7390 (tpp) cc_final: 0.6910 (tpp) REVERT: i 168 GLU cc_start: 0.8542 (mm-30) cc_final: 0.7800 (mm-30) REVERT: i 170 HIS cc_start: 0.7698 (m-70) cc_final: 0.7496 (m90) REVERT: j 23 ILE cc_start: 0.8557 (tt) cc_final: 0.8235 (tt) REVERT: j 126 LEU cc_start: 0.7353 (mt) cc_final: 0.7125 (mt) REVERT: j 127 ILE cc_start: 0.8888 (pt) cc_final: 0.8328 (pt) REVERT: j 168 SER cc_start: 0.8156 (p) cc_final: 0.7935 (p) REVERT: j 183 TRP cc_start: 0.8396 (t60) cc_final: 0.8158 (t60) REVERT: k 75 LEU cc_start: 0.7906 (mp) cc_final: 0.7632 (mp) REVERT: k 96 ARG cc_start: 0.8559 (tpm170) cc_final: 0.8104 (mmm160) REVERT: k 101 ASN cc_start: 0.7951 (p0) cc_final: 0.7501 (p0) REVERT: k 102 VAL cc_start: 0.7748 (m) cc_final: 0.7486 (m) REVERT: k 116 LEU cc_start: 0.7815 (tp) cc_final: 0.7427 (tp) REVERT: k 174 MET cc_start: 0.6627 (mmp) cc_final: 0.6151 (mmp) REVERT: k 175 ASP cc_start: 0.8145 (t0) cc_final: 0.7206 (t70) REVERT: l 77 THR cc_start: 0.8501 (p) cc_final: 0.8289 (p) REVERT: l 134 LEU cc_start: 0.8585 (tp) cc_final: 0.8250 (tp) REVERT: m 68 ASP cc_start: 0.7178 (m-30) cc_final: 0.6958 (m-30) REVERT: m 70 ASP cc_start: 0.7351 (m-30) cc_final: 0.6817 (m-30) REVERT: m 77 LYS cc_start: 0.8571 (mttm) cc_final: 0.8166 (mmtm) REVERT: m 101 ILE cc_start: 0.8402 (mt) cc_final: 0.7891 (mt) REVERT: m 188 VAL cc_start: 0.8094 (t) cc_final: 0.7702 (t) REVERT: n 36 GLN cc_start: 0.8340 (tm-30) cc_final: 0.7894 (tm-30) REVERT: n 50 ASP cc_start: 0.7068 (p0) cc_final: 0.6342 (p0) REVERT: n 51 ASN cc_start: 0.6734 (m110) cc_final: 0.6485 (m110) REVERT: n 76 ILE cc_start: 0.9191 (mm) cc_final: 0.8689 (mm) REVERT: n 81 ASN cc_start: 0.6995 (m-40) cc_final: 0.6598 (m-40) REVERT: n 92 ASP cc_start: 0.5530 (m-30) cc_final: 0.5034 (m-30) REVERT: n 99 LEU cc_start: 0.8839 (mt) cc_final: 0.8024 (mt) REVERT: n 105 THR cc_start: 0.9089 (p) cc_final: 0.8884 (p) REVERT: n 138 SER cc_start: 0.8709 (m) cc_final: 0.8316 (t) REVERT: n 216 VAL cc_start: 0.7657 (t) cc_final: 0.6072 (t) REVERT: n 246 GLN cc_start: 0.8581 (mm110) cc_final: 0.7978 (mm-40) REVERT: A 13 ASP cc_start: 0.7958 (p0) cc_final: 0.7468 (p0) REVERT: A 32 PHE cc_start: 0.8800 (m-80) cc_final: 0.7820 (m-80) REVERT: A 43 LEU cc_start: 0.8699 (tp) cc_final: 0.8333 (tp) REVERT: A 75 ILE cc_start: 0.9340 (mm) cc_final: 0.8918 (tp) REVERT: A 127 ILE cc_start: 0.8917 (tp) cc_final: 0.8594 (tt) REVERT: A 171 THR cc_start: 0.8026 (m) cc_final: 0.7691 (m) REVERT: A 211 ILE cc_start: 0.7177 (mm) cc_final: 0.6943 (mm) REVERT: A 245 LEU cc_start: 0.8465 (mt) cc_final: 0.8168 (mt) REVERT: B 33 THR cc_start: 0.9402 (m) cc_final: 0.8951 (t) REVERT: B 40 THR cc_start: 0.8937 (p) cc_final: 0.8364 (t) REVERT: B 177 LYS cc_start: 0.6179 (tptp) cc_final: 0.5800 (tptt) REVERT: B 208 THR cc_start: 0.8793 (p) cc_final: 0.8113 (t) REVERT: B 230 ASP cc_start: 0.7275 (p0) cc_final: 0.6979 (p0) REVERT: C 22 VAL cc_start: 0.8257 (t) cc_final: 0.7984 (t) REVERT: C 24 TYR cc_start: 0.8483 (m-10) cc_final: 0.8114 (m-80) REVERT: C 38 ILE cc_start: 0.8883 (mp) cc_final: 0.8652 (mm) REVERT: C 120 GLN cc_start: 0.7224 (tp-100) cc_final: 0.6864 (tp40) REVERT: C 135 PHE cc_start: 0.7889 (m-80) cc_final: 0.7537 (m-80) REVERT: C 149 TYR cc_start: 0.7666 (m-80) cc_final: 0.7380 (m-10) REVERT: C 161 LYS cc_start: 0.7100 (mptt) cc_final: 0.6861 (tttm) REVERT: C 175 LEU cc_start: 0.8378 (mt) cc_final: 0.7911 (mt) REVERT: C 195 LYS cc_start: 0.8738 (mtpt) cc_final: 0.7834 (tptp) REVERT: D 10 ILE cc_start: 0.8930 (mt) cc_final: 0.8726 (mt) REVERT: D 16 HIS cc_start: 0.8629 (m90) cc_final: 0.8139 (m-70) REVERT: D 24 LEU cc_start: 0.8910 (mt) cc_final: 0.8584 (mt) REVERT: D 34 VAL cc_start: 0.8618 (t) cc_final: 0.8417 (t) REVERT: D 90 ARG cc_start: 0.8527 (mtm180) cc_final: 0.8266 (mmm-85) REVERT: D 94 GLN cc_start: 0.8961 (mm-40) cc_final: 0.8639 (mm-40) REVERT: D 101 GLU cc_start: 0.8300 (tt0) cc_final: 0.7668 (tm-30) REVERT: D 138 PHE cc_start: 0.9121 (m-80) cc_final: 0.8758 (m-10) REVERT: D 149 GLN cc_start: 0.8107 (tm-30) cc_final: 0.7598 (tm-30) REVERT: D 150 THR cc_start: 0.7800 (t) cc_final: 0.7250 (t) REVERT: E 55 THR cc_start: 0.8591 (m) cc_final: 0.8298 (m) REVERT: E 62 ASP cc_start: 0.8218 (p0) cc_final: 0.7975 (p0) REVERT: E 78 MET cc_start: 0.8103 (ptp) cc_final: 0.7478 (mtm) REVERT: E 93 ARG cc_start: 0.9291 (mtt180) cc_final: 0.8648 (mtt-85) REVERT: E 98 THR cc_start: 0.8937 (p) cc_final: 0.8427 (t) REVERT: E 100 ASN cc_start: 0.9066 (t0) cc_final: 0.8442 (t0) REVERT: E 110 GLU cc_start: 0.7234 (tt0) cc_final: 0.6703 (tt0) REVERT: E 113 THR cc_start: 0.8201 (m) cc_final: 0.7877 (m) REVERT: E 117 CYS cc_start: 0.8459 (m) cc_final: 0.7969 (m) REVERT: E 208 MET cc_start: 0.7525 (tpt) cc_final: 0.7171 (mmm) REVERT: F 7 ASP cc_start: 0.8285 (p0) cc_final: 0.7446 (p0) REVERT: F 135 ILE cc_start: 0.9365 (pt) cc_final: 0.8845 (pt) REVERT: F 147 PHE cc_start: 0.7977 (t80) cc_final: 0.7635 (t80) REVERT: F 156 LEU cc_start: 0.8012 (mp) cc_final: 0.7621 (mp) REVERT: F 176 LEU cc_start: 0.7136 (tp) cc_final: 0.6844 (tp) REVERT: F 177 ASP cc_start: 0.6816 (p0) cc_final: 0.6365 (p0) REVERT: F 181 LYS cc_start: 0.8647 (tppt) cc_final: 0.8152 (tptp) REVERT: F 233 TYR cc_start: 0.8769 (m-10) cc_final: 0.8134 (m-10) REVERT: G 60 VAL cc_start: 0.9060 (t) cc_final: 0.8540 (t) REVERT: G 109 ILE cc_start: 0.9338 (mm) cc_final: 0.9036 (mm) REVERT: G 138 PHE cc_start: 0.8529 (p90) cc_final: 0.8238 (p90) REVERT: G 181 ASP cc_start: 0.7292 (m-30) cc_final: 0.6316 (m-30) REVERT: G 214 LEU cc_start: 0.8121 (tp) cc_final: 0.7677 (tp) REVERT: 1 48 ASP cc_start: 0.8588 (m-30) cc_final: 0.7908 (m-30) REVERT: 1 92 LYS cc_start: 0.8866 (tttm) cc_final: 0.8631 (ttpp) REVERT: 1 100 ASP cc_start: 0.8297 (p0) cc_final: 0.8040 (p0) REVERT: 1 150 ASN cc_start: 0.7521 (m110) cc_final: 0.7288 (m110) REVERT: 1 165 LYS cc_start: 0.8879 (ttpp) cc_final: 0.8376 (mttt) REVERT: 2 62 LYS cc_start: 0.9019 (mmtm) cc_final: 0.8303 (mmmm) REVERT: 2 128 ILE cc_start: 0.9311 (mm) cc_final: 0.9012 (mm) REVERT: 2 179 GLU cc_start: 0.8129 (pt0) cc_final: 0.7477 (pt0) REVERT: 2 182 LYS cc_start: 0.8496 (pttp) cc_final: 0.7807 (ttpt) REVERT: 2 188 ILE cc_start: 0.9149 (mm) cc_final: 0.8794 (mm) REVERT: 2 238 THR cc_start: 0.6248 (m) cc_final: 0.4692 (m) REVERT: 3 34 LEU cc_start: 0.8895 (tp) cc_final: 0.8666 (tp) REVERT: 3 91 VAL cc_start: 0.9317 (t) cc_final: 0.9109 (t) REVERT: 3 124 PHE cc_start: 0.9099 (m-10) cc_final: 0.8824 (m-10) REVERT: 3 125 ASP cc_start: 0.8834 (p0) cc_final: 0.8539 (p0) REVERT: 3 141 THR cc_start: 0.8869 (p) cc_final: 0.8539 (p) REVERT: 3 166 THR cc_start: 0.8791 (p) cc_final: 0.8100 (p) REVERT: 3 172 LEU cc_start: 0.8517 (mt) cc_final: 0.8226 (mt) REVERT: 4 43 LEU cc_start: 0.8974 (tp) cc_final: 0.8560 (tp) REVERT: 4 53 THR cc_start: 0.8789 (p) cc_final: 0.8290 (p) REVERT: 4 73 TYR cc_start: 0.7424 (t80) cc_final: 0.7110 (t80) REVERT: 4 101 ASN cc_start: 0.8751 (p0) cc_final: 0.8089 (p0) REVERT: 4 103 LEU cc_start: 0.8564 (mt) cc_final: 0.8361 (mt) REVERT: 4 116 LEU cc_start: 0.9086 (tp) cc_final: 0.8883 (tp) REVERT: 4 146 HIS cc_start: 0.7653 (t-90) cc_final: 0.7274 (t-90) REVERT: 4 172 MET cc_start: 0.8858 (tmm) cc_final: 0.8242 (tmm) REVERT: 5 83 PHE cc_start: 0.8593 (p90) cc_final: 0.8091 (p90) REVERT: 5 88 ILE cc_start: 0.8679 (mm) cc_final: 0.8436 (mm) REVERT: 5 112 ILE cc_start: 0.9143 (mt) cc_final: 0.8904 (mt) REVERT: 5 126 ASP cc_start: 0.8345 (m-30) cc_final: 0.7919 (m-30) REVERT: 5 134 LEU cc_start: 0.9184 (tp) cc_final: 0.8714 (tp) REVERT: 5 143 LEU cc_start: 0.9021 (mt) cc_final: 0.8543 (mt) REVERT: 5 160 ASN cc_start: 0.8987 (m110) cc_final: 0.8373 (t0) REVERT: 5 227 ASP cc_start: 0.8222 (p0) cc_final: 0.7564 (p0) REVERT: 5 271 LEU cc_start: 0.7418 (tt) cc_final: 0.7080 (tt) REVERT: 6 35 THR cc_start: 0.8706 (p) cc_final: 0.8429 (t) REVERT: 6 80 VAL cc_start: 0.9053 (t) cc_final: 0.8750 (p) REVERT: 6 82 TRP cc_start: 0.7944 (m100) cc_final: 0.7348 (m100) REVERT: 6 88 ASN cc_start: 0.8052 (p0) cc_final: 0.7683 (p0) REVERT: 6 90 LYS cc_start: 0.8206 (tptm) cc_final: 0.7998 (tptm) REVERT: 6 119 ILE cc_start: 0.9063 (pt) cc_final: 0.8770 (pt) REVERT: 6 122 LEU cc_start: 0.9082 (mt) cc_final: 0.8829 (mt) REVERT: 6 200 THR cc_start: 0.9464 (p) cc_final: 0.9224 (t) REVERT: 6 210 LEU cc_start: 0.7970 (tp) cc_final: 0.7259 (tp) REVERT: 6 212 ILE cc_start: 0.8252 (mp) cc_final: 0.8023 (mm) REVERT: 6 224 PHE cc_start: 0.8439 (t80) cc_final: 0.8195 (t80) REVERT: 7 94 GLN cc_start: 0.7744 (mm-40) cc_final: 0.7473 (mm-40) REVERT: 7 126 PHE cc_start: 0.9244 (t80) cc_final: 0.9018 (t80) REVERT: 7 165 LEU cc_start: 0.9506 (pt) cc_final: 0.9297 (pt) REVERT: 7 208 GLU cc_start: 0.6853 (tm-30) cc_final: 0.6645 (tm-30) REVERT: 7 210 ILE cc_start: 0.8779 (mm) cc_final: 0.8460 (tp) REVERT: 7 224 SER cc_start: 0.8822 (m) cc_final: 0.8527 (m) REVERT: 7 250 MET cc_start: 0.8521 (mmp) cc_final: 0.8057 (mmm) REVERT: V 108 TYR cc_start: 0.7298 (p90) cc_final: 0.6996 (p90) REVERT: V 116 CYS cc_start: 0.8915 (m) cc_final: 0.8492 (t) REVERT: V 117 TRP cc_start: 0.4657 (t60) cc_final: 0.4043 (t60) REVERT: V 198 SER cc_start: 0.8695 (t) cc_final: 0.7759 (t) REVERT: V 210 THR cc_start: 0.6961 (p) cc_final: 0.6761 (p) REVERT: T 88 TYR cc_start: 0.2379 (m-80) cc_final: 0.1571 (m-80) REVERT: Y 66 ASP cc_start: 0.6818 (p0) cc_final: 0.6084 (t0) REVERT: Y 77 LEU cc_start: 0.7418 (mm) cc_final: 0.6885 (mm) REVERT: Z 306 MET cc_start: 0.4024 (mmt) cc_final: 0.3468 (mmt) REVERT: Z 713 LYS cc_start: 0.6593 (ptpp) cc_final: 0.6390 (pttt) REVERT: Z 765 MET cc_start: 0.6174 (mpp) cc_final: 0.5731 (mpp) REVERT: Z 881 ILE cc_start: 0.6795 (mt) cc_final: 0.6536 (mt) REVERT: Z 894 MET cc_start: -0.2324 (mtt) cc_final: -0.2826 (ttp) REVERT: N 371 LEU cc_start: 0.8162 (mt) cc_final: 0.7921 (mt) REVERT: N 381 GLU cc_start: 0.5835 (tt0) cc_final: 0.5519 (tt0) REVERT: N 427 ILE cc_start: 0.8180 (pt) cc_final: 0.7731 (pt) REVERT: N 429 GLU cc_start: 0.7042 (pt0) cc_final: 0.6760 (pt0) REVERT: N 485 MET cc_start: 0.4152 (tpp) cc_final: 0.3909 (tpp) REVERT: N 517 LEU cc_start: 0.8073 (mt) cc_final: 0.7752 (mt) REVERT: N 589 ILE cc_start: 0.8368 (mt) cc_final: 0.8150 (mt) REVERT: N 634 LEU cc_start: 0.7342 (tt) cc_final: 0.7127 (tp) REVERT: N 657 MET cc_start: 0.8383 (mmm) cc_final: 0.7734 (mmm) REVERT: S 65 ASN cc_start: 0.4039 (p0) cc_final: 0.3811 (p0) REVERT: S 140 LEU cc_start: 0.5680 (tp) cc_final: 0.5035 (tp) REVERT: S 150 LYS cc_start: 0.6939 (ptmt) cc_final: 0.6521 (ptmt) REVERT: S 151 GLU cc_start: 0.5894 (tm-30) cc_final: 0.4708 (mm-30) REVERT: S 152 LEU cc_start: 0.6357 (mt) cc_final: 0.5260 (mt) REVERT: S 186 TYR cc_start: 0.0832 (m-80) cc_final: 0.0359 (m-80) REVERT: S 213 THR cc_start: 0.7346 (p) cc_final: 0.6948 (p) REVERT: S 227 ASN cc_start: 0.6660 (t0) cc_final: 0.6430 (t0) REVERT: S 229 THR cc_start: 0.6434 (m) cc_final: 0.5768 (t) REVERT: S 354 LEU cc_start: 0.7939 (mt) cc_final: 0.7113 (tp) REVERT: S 477 VAL cc_start: 0.7325 (t) cc_final: 0.6958 (t) REVERT: P 71 LYS cc_start: 0.5221 (pttm) cc_final: 0.4069 (pttm) REVERT: P 186 LEU cc_start: 0.7879 (mm) cc_final: 0.7656 (mm) REVERT: P 224 LEU cc_start: 0.8281 (mt) cc_final: 0.7920 (mt) REVERT: P 313 ILE cc_start: 0.8543 (mp) cc_final: 0.8117 (tp) REVERT: P 343 LYS cc_start: 0.7579 (mmtm) cc_final: 0.7337 (mmmt) REVERT: P 433 ILE cc_start: 0.8199 (mm) cc_final: 0.7816 (mm) REVERT: P 434 THR cc_start: 0.8775 (p) cc_final: 0.8390 (t) REVERT: Q 1 MET cc_start: -0.1106 (mmt) cc_final: -0.1936 (mmt) REVERT: Q 85 MET cc_start: 0.0928 (tmm) cc_final: 0.0443 (tpt) REVERT: Q 116 PHE cc_start: 0.5835 (m-10) cc_final: 0.5421 (m-10) REVERT: Q 130 ARG cc_start: 0.5232 (mpt180) cc_final: 0.4689 (mmt-90) REVERT: Q 306 TYR cc_start: 0.7221 (t80) cc_final: 0.6777 (t80) REVERT: Q 328 ASP cc_start: 0.3117 (m-30) cc_final: 0.2704 (m-30) REVERT: Q 362 ILE cc_start: 0.8789 (mt) cc_final: 0.8550 (tp) REVERT: R 177 LEU cc_start: 0.7796 (mt) cc_final: 0.7456 (mt) REVERT: R 189 GLU cc_start: 0.7555 (pt0) cc_final: 0.6698 (tm-30) REVERT: R 225 LYS cc_start: 0.7143 (mmmt) cc_final: 0.6795 (mmmm) REVERT: R 251 THR cc_start: 0.8703 (p) cc_final: 0.8403 (p) REVERT: R 256 THR cc_start: 0.8641 (p) cc_final: 0.8097 (t) REVERT: R 309 LEU cc_start: 0.6502 (mm) cc_final: 0.5445 (mm) REVERT: R 333 MET cc_start: 0.7401 (mmm) cc_final: 0.7117 (mmt) REVERT: R 373 PRO cc_start: 0.7099 (Cg_endo) cc_final: 0.6898 (Cg_exo) REVERT: R 416 LYS cc_start: 0.7252 (pttm) cc_final: 0.6696 (pttm) REVERT: U 24 ARG cc_start: 0.5840 (ptt180) cc_final: 0.5461 (ptt180) REVERT: U 66 TRP cc_start: 0.7853 (p-90) cc_final: 0.6823 (p-90) REVERT: U 77 ASN cc_start: 0.8089 (t0) cc_final: 0.7276 (t0) REVERT: U 83 ILE cc_start: 0.8069 (mt) cc_final: 0.7665 (mt) REVERT: U 105 LYS cc_start: 0.8122 (ttpt) cc_final: 0.7329 (tttt) REVERT: U 169 ILE cc_start: 0.7312 (pt) cc_final: 0.7007 (pt) REVERT: U 211 LEU cc_start: 0.8443 (mt) cc_final: 0.8217 (mt) REVERT: U 215 ILE cc_start: 0.7459 (mt) cc_final: 0.6819 (tt) REVERT: U 244 ASP cc_start: 0.6980 (p0) cc_final: 0.6406 (p0) REVERT: O 126 ILE cc_start: 0.4187 (pt) cc_final: 0.3895 (pt) REVERT: O 198 THR cc_start: 0.7616 (p) cc_final: 0.7079 (t) REVERT: O 366 MET cc_start: 0.6188 (tmm) cc_final: 0.5934 (tmm) REVERT: H 220 LYS cc_start: 0.8183 (ptmt) cc_final: 0.7418 (ttmt) REVERT: H 290 MET cc_start: 0.7469 (ttp) cc_final: 0.6973 (tmm) REVERT: H 295 PHE cc_start: 0.7756 (t80) cc_final: 0.7099 (t80) REVERT: H 334 LEU cc_start: 0.8059 (tp) cc_final: 0.7700 (tp) REVERT: H 339 GLN cc_start: 0.7220 (mt0) cc_final: 0.6718 (mt0) REVERT: H 373 ARG cc_start: 0.7094 (ttt90) cc_final: 0.6811 (ttt90) REVERT: H 419 LEU cc_start: 0.8696 (mt) cc_final: 0.8488 (mt) REVERT: H 428 MET cc_start: 0.7306 (tpt) cc_final: 0.6830 (tpt) REVERT: H 431 ILE cc_start: 0.8935 (mp) cc_final: 0.8578 (mp) REVERT: H 434 ARG cc_start: 0.8179 (mmm-85) cc_final: 0.7967 (mmm160) REVERT: H 464 MET cc_start: 0.6161 (mmm) cc_final: 0.5104 (mmm) REVERT: I 190 GLN cc_start: 0.8702 (pm20) cc_final: 0.8331 (pm20) REVERT: I 206 GLU cc_start: 0.7051 (pp20) cc_final: 0.6713 (pp20) REVERT: I 309 LEU cc_start: 0.7995 (tt) cc_final: 0.7658 (tt) REVERT: I 338 LEU cc_start: 0.8732 (tp) cc_final: 0.8458 (tp) REVERT: K 61 LEU cc_start: 0.7416 (tt) cc_final: 0.6866 (tt) REVERT: K 64 GLN cc_start: 0.7883 (mt0) cc_final: 0.7662 (mt0) REVERT: K 71 GLU cc_start: 0.6742 (mt-10) cc_final: 0.6206 (mm-30) REVERT: K 136 SER cc_start: 0.7101 (p) cc_final: 0.6809 (p) REVERT: K 147 VAL cc_start: 0.9031 (p) cc_final: 0.8710 (t) REVERT: K 173 ASP cc_start: 0.8126 (m-30) cc_final: 0.7663 (m-30) REVERT: K 180 GLN cc_start: 0.7848 (pp30) cc_final: 0.7426 (pp30) REVERT: K 219 LYS cc_start: 0.7846 (mtmt) cc_final: 0.7293 (mtmt) REVERT: K 221 MET cc_start: 0.7506 (ttp) cc_final: 0.7086 (ttp) REVERT: K 270 PHE cc_start: 0.8598 (t80) cc_final: 0.7466 (t80) REVERT: K 318 THR cc_start: 0.8180 (m) cc_final: 0.7815 (m) REVERT: K 347 ARG cc_start: 0.7814 (ptm-80) cc_final: 0.7557 (ptm-80) REVERT: K 370 SER cc_start: 0.8077 (p) cc_final: 0.7825 (p) REVERT: K 371 LEU cc_start: 0.8220 (mt) cc_final: 0.7951 (mp) REVERT: K 405 SER cc_start: 0.8114 (p) cc_final: 0.7593 (t) REVERT: K 406 ASP cc_start: 0.7428 (m-30) cc_final: 0.6846 (m-30) REVERT: L 306 MET cc_start: 0.6158 (mpp) cc_final: 0.5316 (mpp) REVERT: L 323 ILE cc_start: 0.7600 (mp) cc_final: 0.7351 (mp) REVERT: M 59 LEU cc_start: 0.5726 (mm) cc_final: 0.5295 (mm) REVERT: M 189 GLN cc_start: 0.7025 (mm-40) cc_final: 0.6103 (mm-40) REVERT: M 205 ASP cc_start: 0.7860 (t70) cc_final: 0.7569 (t70) REVERT: M 228 LYS cc_start: 0.7154 (mtmm) cc_final: 0.6595 (mtmt) REVERT: M 269 LEU cc_start: 0.6981 (mt) cc_final: 0.6732 (mt) REVERT: M 383 THR cc_start: 0.6629 (p) cc_final: 0.6373 (p) REVERT: M 401 ILE cc_start: 0.8220 (mt) cc_final: 0.7987 (tp) REVERT: J 45 GLU cc_start: 0.7664 (tm-30) cc_final: 0.7387 (tm-30) REVERT: J 47 GLN cc_start: 0.8063 (mt0) cc_final: 0.7599 (mt0) REVERT: J 198 LEU cc_start: 0.8599 (tp) cc_final: 0.8392 (tp) REVERT: J 246 PHE cc_start: 0.8567 (t80) cc_final: 0.8161 (t80) REVERT: J 338 THR cc_start: 0.7599 (t) cc_final: 0.7314 (p) REVERT: J 403 LEU cc_start: 0.7950 (mm) cc_final: 0.7539 (mm) outliers start: 6 outliers final: 3 residues processed: 4752 average time/residue: 0.9013 time to fit residues: 7452.4256 Evaluate side-chains 4002 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3999 time to evaluate : 8.958 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 1289 optimal weight: 6.9990 chunk 150 optimal weight: 6.9990 chunk 761 optimal weight: 0.8980 chunk 976 optimal weight: 6.9990 chunk 756 optimal weight: 0.6980 chunk 1125 optimal weight: 4.9990 chunk 746 optimal weight: 6.9990 chunk 1332 optimal weight: 5.9990 chunk 833 optimal weight: 8.9990 chunk 812 optimal weight: 20.0000 chunk 614 optimal weight: 0.8980 overall best weight: 2.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 209 HIS b 94 HIS ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 19 GLN d 55 GLN ** d 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 157 HIS ** f 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 117 GLN g 87 HIS ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 HIS ** g 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 189 GLN ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 8 ASN ** j 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 204 GLN k 37 GLN ** k 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 16 ASN ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 116 HIS m 143 GLN ** m 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 35 GLN n 246 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 195 ASN ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 218 ASN C 31 HIS ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 19 GLN D 55 GLN ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 GLN E 206 GLN F 5 ASN ** F 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 210 ASN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 207 ASN ** 2 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 113 ASN 4 166 GLN ** 5 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 ASN ** T 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 380 ASN Z 435 GLN Z 549 ASN ** Z 833 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 176 GLN ** N 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 300 ASN ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 613 HIS N 654 GLN ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 311 GLN S 314 ASN ** S 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 459 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 242 GLN ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 417 HIS Q 87 GLN Q 247 HIS ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 149 ASN ** R 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 193 GLN ** U 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 256 ASN O 343 GLN ** O 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 311 ASN I 393 GLN K 74 HIS K 106 ASN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 419 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 79 GLN L 393 ASN M 39 ASN M 53 HIS ** M 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 ASN J 277 ASN Total number of N/Q/H flips: 57 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6460 moved from start: 0.8046 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 112444 Z= 0.310 Angle : 0.731 12.237 151958 Z= 0.384 Chirality : 0.045 0.464 17231 Planarity : 0.005 0.145 19602 Dihedral : 6.586 157.335 15364 Min Nonbonded Distance : 1.785 Molprobity Statistics. All-atom Clashscore : 19.59 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.89 % Favored : 94.89 % Rotamer: Outliers : 0.06 % Allowed : 1.93 % Favored : 98.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -0.51 (0.07), residues: 13936 helix: 0.58 (0.06), residues: 6666 sheet: -0.22 (0.11), residues: 2029 loop : -1.53 (0.08), residues: 5241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP h 174 HIS 0.015 0.001 HIS T 123 PHE 0.033 0.002 PHE 1 91 TYR 0.045 0.002 TYR J 22 ARG 0.019 0.001 ARG e 166 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4619 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 4612 time to evaluate : 8.391 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: a 13 ASP cc_start: 0.5449 (p0) cc_final: 0.5108 (p0) REVERT: a 112 MET cc_start: 0.7886 (ttp) cc_final: 0.7197 (ttt) REVERT: a 117 LEU cc_start: 0.7558 (mm) cc_final: 0.7035 (mm) REVERT: a 156 LYS cc_start: 0.6916 (ttpt) cc_final: 0.6180 (ttpt) REVERT: a 229 THR cc_start: 0.6946 (m) cc_final: 0.6650 (m) REVERT: b 109 LEU cc_start: 0.8027 (mm) cc_final: 0.7527 (mm) REVERT: b 111 VAL cc_start: 0.7905 (t) cc_final: 0.7677 (t) REVERT: b 195 THR cc_start: 0.7304 (m) cc_final: 0.6682 (m) REVERT: b 211 LEU cc_start: 0.7283 (mp) cc_final: 0.6972 (mp) REVERT: b 224 TYR cc_start: 0.6824 (p90) cc_final: 0.6189 (p90) REVERT: c 67 TYR cc_start: 0.6767 (m-80) cc_final: 0.6377 (m-80) REVERT: c 71 ASP cc_start: 0.6690 (t0) cc_final: 0.6427 (t0) REVERT: c 152 ASN cc_start: 0.6644 (p0) cc_final: 0.6397 (p0) REVERT: d 150 THR cc_start: 0.5521 (t) cc_final: 0.5141 (t) REVERT: e 88 MET cc_start: 0.8168 (tpp) cc_final: 0.7273 (tpp) REVERT: e 117 CYS cc_start: 0.7721 (m) cc_final: 0.6991 (m) REVERT: e 122 ARG cc_start: 0.6434 (mtt180) cc_final: 0.6194 (mtt180) REVERT: e 157 HIS cc_start: 0.6185 (t-90) cc_final: 0.5628 (t-90) REVERT: e 239 LEU cc_start: 0.8336 (mt) cc_final: 0.7974 (mp) REVERT: f 88 LEU cc_start: 0.7893 (tp) cc_final: 0.7407 (tp) REVERT: f 95 SER cc_start: 0.7212 (m) cc_final: 0.6503 (m) REVERT: f 110 HIS cc_start: 0.7444 (t-170) cc_final: 0.6310 (t-170) REVERT: f 140 SER cc_start: 0.8921 (m) cc_final: 0.8551 (m) REVERT: f 145 LEU cc_start: 0.5449 (mt) cc_final: 0.5207 (mt) REVERT: f 161 ILE cc_start: 0.6269 (pt) cc_final: 0.5950 (pt) REVERT: f 170 THR cc_start: 0.7347 (m) cc_final: 0.6714 (m) REVERT: f 171 TYR cc_start: 0.5456 (t80) cc_final: 0.5224 (t80) REVERT: f 174 ARG cc_start: 0.6340 (ptt90) cc_final: 0.6048 (ptt90) REVERT: g 73 HIS cc_start: 0.7509 (p-80) cc_final: 0.7296 (p90) REVERT: g 141 VAL cc_start: 0.7983 (t) cc_final: 0.7737 (t) REVERT: g 199 ILE cc_start: 0.7800 (mp) cc_final: 0.7111 (tp) REVERT: h 68 VAL cc_start: 0.9150 (t) cc_final: 0.8762 (t) REVERT: h 90 VAL cc_start: 0.8466 (t) cc_final: 0.8235 (t) REVERT: h 96 TYR cc_start: 0.8059 (t80) cc_final: 0.7795 (t80) REVERT: h 147 CYS cc_start: 0.6809 (p) cc_final: 0.6138 (p) REVERT: i 80 ASP cc_start: 0.8633 (m-30) cc_final: 0.8364 (m-30) REVERT: i 110 GLN cc_start: 0.6713 (tp40) cc_final: 0.5738 (tp40) REVERT: i 113 LYS cc_start: 0.8346 (ttpt) cc_final: 0.7493 (ttpt) REVERT: i 119 TYR cc_start: 0.8271 (m-80) cc_final: 0.7945 (m-80) REVERT: i 175 LEU cc_start: 0.7684 (mm) cc_final: 0.6363 (mm) REVERT: j 66 MET cc_start: 0.7940 (ppp) cc_final: 0.7699 (ppp) REVERT: j 67 PHE cc_start: 0.7293 (m-10) cc_final: 0.6770 (m-80) REVERT: j 127 ILE cc_start: 0.8979 (pt) cc_final: 0.8522 (pt) REVERT: j 168 SER cc_start: 0.8273 (p) cc_final: 0.8069 (p) REVERT: k 37 GLN cc_start: 0.6688 (tt0) cc_final: 0.5918 (tt0) REVERT: k 96 ARG cc_start: 0.8323 (tpm170) cc_final: 0.7988 (mmm160) REVERT: k 102 VAL cc_start: 0.7642 (m) cc_final: 0.7400 (m) REVERT: k 116 LEU cc_start: 0.7900 (tp) cc_final: 0.7461 (tp) REVERT: l 120 MET cc_start: 0.8261 (tpp) cc_final: 0.6825 (tpt) REVERT: l 128 GLN cc_start: 0.7259 (tt0) cc_final: 0.6849 (tt0) REVERT: l 198 LYS cc_start: 0.8289 (tptm) cc_final: 0.7836 (tttp) REVERT: l 231 LEU cc_start: 0.8752 (tp) cc_final: 0.8377 (tp) REVERT: l 234 ARG cc_start: 0.8111 (mmm160) cc_final: 0.7668 (mmm160) REVERT: l 265 ASN cc_start: 0.8201 (t0) cc_final: 0.7940 (t0) REVERT: m 73 VAL cc_start: 0.9053 (m) cc_final: 0.8750 (m) REVERT: m 74 LYS cc_start: 0.8130 (mttp) cc_final: 0.7604 (ttmm) REVERT: m 77 LYS cc_start: 0.8638 (mttm) cc_final: 0.8313 (mmtm) REVERT: m 139 TYR cc_start: 0.7071 (p90) cc_final: 0.6804 (p90) REVERT: m 153 LEU cc_start: 0.8558 (mp) cc_final: 0.8292 (mp) REVERT: m 188 VAL cc_start: 0.8250 (t) cc_final: 0.7929 (t) REVERT: m 200 THR cc_start: 0.8599 (m) cc_final: 0.8092 (m) REVERT: m 204 ILE cc_start: 0.9188 (pt) cc_final: 0.8986 (pt) REVERT: n 36 GLN cc_start: 0.8435 (tm-30) cc_final: 0.7738 (tm-30) REVERT: n 50 ASP cc_start: 0.7029 (p0) cc_final: 0.6500 (p0) REVERT: n 51 ASN cc_start: 0.6840 (m110) cc_final: 0.6608 (m110) REVERT: n 105 THR cc_start: 0.9117 (p) cc_final: 0.8811 (p) REVERT: n 138 SER cc_start: 0.8718 (m) cc_final: 0.8408 (t) REVERT: n 162 TYR cc_start: 0.8283 (t80) cc_final: 0.7868 (t80) REVERT: n 208 GLU cc_start: 0.6895 (tm-30) cc_final: 0.6665 (tm-30) REVERT: n 215 ARG cc_start: 0.8217 (mtm110) cc_final: 0.7998 (mtm110) REVERT: n 219 TYR cc_start: 0.6821 (m-80) cc_final: 0.6290 (m-80) REVERT: A 32 PHE cc_start: 0.8761 (m-80) cc_final: 0.7955 (m-80) REVERT: A 75 ILE cc_start: 0.9402 (mm) cc_final: 0.8923 (tp) REVERT: A 119 LYS cc_start: 0.9139 (tttt) cc_final: 0.8747 (tttt) REVERT: A 123 ASN cc_start: 0.8842 (m110) cc_final: 0.8297 (m110) REVERT: A 127 ILE cc_start: 0.8904 (tp) cc_final: 0.8539 (tt) REVERT: A 134 MET cc_start: 0.7036 (mpp) cc_final: 0.6618 (mpp) REVERT: A 171 THR cc_start: 0.8069 (m) cc_final: 0.7759 (m) REVERT: A 211 ILE cc_start: 0.7212 (mm) cc_final: 0.7005 (mm) REVERT: A 245 LEU cc_start: 0.8325 (mt) cc_final: 0.8102 (mt) REVERT: B 33 THR cc_start: 0.9434 (m) cc_final: 0.9023 (t) REVERT: B 40 THR cc_start: 0.9062 (p) cc_final: 0.8394 (t) REVERT: B 177 LYS cc_start: 0.6648 (tptp) cc_final: 0.6053 (tptp) REVERT: B 208 THR cc_start: 0.8871 (p) cc_final: 0.8209 (t) REVERT: B 230 ASP cc_start: 0.7467 (p0) cc_final: 0.7147 (p0) REVERT: C 22 VAL cc_start: 0.8261 (t) cc_final: 0.7905 (t) REVERT: C 23 GLU cc_start: 0.6970 (mm-30) cc_final: 0.6769 (mm-30) REVERT: C 24 TYR cc_start: 0.8489 (m-10) cc_final: 0.8088 (m-80) REVERT: C 135 PHE cc_start: 0.8069 (m-80) cc_final: 0.7759 (m-80) REVERT: C 149 TYR cc_start: 0.7610 (m-80) cc_final: 0.7292 (m-10) REVERT: C 161 LYS cc_start: 0.7089 (mptt) cc_final: 0.6751 (tttm) REVERT: C 175 LEU cc_start: 0.8454 (mt) cc_final: 0.8223 (mt) REVERT: C 240 VAL cc_start: 0.7680 (p) cc_final: 0.7439 (p) REVERT: D 16 HIS cc_start: 0.8778 (m90) cc_final: 0.8250 (m-70) REVERT: D 24 LEU cc_start: 0.8983 (mt) cc_final: 0.8637 (mt) REVERT: D 37 LYS cc_start: 0.7517 (mtpt) cc_final: 0.7073 (ptmt) REVERT: D 55 GLN cc_start: 0.6615 (tt0) cc_final: 0.6401 (tt0) REVERT: D 94 GLN cc_start: 0.8870 (mm-40) cc_final: 0.8515 (mm-40) REVERT: D 101 GLU cc_start: 0.8379 (tt0) cc_final: 0.7779 (tm-30) REVERT: D 118 GLN cc_start: 0.7680 (tm-30) cc_final: 0.7381 (tm-30) REVERT: D 132 SER cc_start: 0.6630 (m) cc_final: 0.6288 (m) REVERT: D 138 PHE cc_start: 0.9150 (m-80) cc_final: 0.8753 (m-10) REVERT: D 149 GLN cc_start: 0.8018 (tm-30) cc_final: 0.7701 (tm-30) REVERT: D 150 THR cc_start: 0.7923 (t) cc_final: 0.7445 (t) REVERT: D 156 TYR cc_start: 0.8669 (p90) cc_final: 0.8349 (p90) REVERT: E 44 GLU cc_start: 0.7347 (mp0) cc_final: 0.7032 (mp0) REVERT: E 62 ASP cc_start: 0.8551 (p0) cc_final: 0.8091 (p0) REVERT: E 98 THR cc_start: 0.8906 (p) cc_final: 0.8613 (t) REVERT: E 110 GLU cc_start: 0.7195 (tt0) cc_final: 0.6649 (tt0) REVERT: E 113 THR cc_start: 0.8322 (m) cc_final: 0.8062 (m) REVERT: E 117 CYS cc_start: 0.8384 (m) cc_final: 0.7998 (m) REVERT: E 143 LEU cc_start: 0.9065 (mt) cc_final: 0.8802 (mt) REVERT: E 208 MET cc_start: 0.7591 (tpt) cc_final: 0.7242 (mmm) REVERT: F 7 ASP cc_start: 0.8246 (p0) cc_final: 0.7424 (p0) REVERT: F 12 THR cc_start: 0.8912 (t) cc_final: 0.8704 (t) REVERT: F 57 SER cc_start: 0.8537 (t) cc_final: 0.8288 (t) REVERT: F 135 ILE cc_start: 0.9318 (pt) cc_final: 0.8886 (pt) REVERT: F 156 LEU cc_start: 0.8045 (mp) cc_final: 0.7669 (mp) REVERT: F 176 LEU cc_start: 0.7414 (tp) cc_final: 0.7123 (tp) REVERT: F 177 ASP cc_start: 0.6945 (p0) cc_final: 0.6516 (p0) REVERT: F 200 SER cc_start: 0.8175 (m) cc_final: 0.7874 (m) REVERT: F 233 TYR cc_start: 0.8814 (m-10) cc_final: 0.8268 (m-10) REVERT: G 23 GLN cc_start: 0.8869 (mm-40) cc_final: 0.8413 (mm-40) REVERT: G 60 VAL cc_start: 0.9081 (t) cc_final: 0.8632 (t) REVERT: G 109 ILE cc_start: 0.9340 (mm) cc_final: 0.9103 (mm) REVERT: G 118 GLN cc_start: 0.8919 (mm110) cc_final: 0.8554 (mm110) REVERT: G 138 PHE cc_start: 0.8642 (p90) cc_final: 0.8139 (p90) REVERT: G 185 GLU cc_start: 0.7604 (pm20) cc_final: 0.7402 (pm20) REVERT: G 214 LEU cc_start: 0.8193 (tp) cc_final: 0.7792 (tp) REVERT: G 241 ASP cc_start: 0.5185 (t0) cc_final: 0.4888 (t0) REVERT: 1 26 ASP cc_start: 0.8486 (p0) cc_final: 0.7865 (p0) REVERT: 1 48 ASP cc_start: 0.8561 (m-30) cc_final: 0.7954 (m-30) REVERT: 1 100 ASP cc_start: 0.8324 (p0) cc_final: 0.8045 (p0) REVERT: 1 154 ASN cc_start: 0.8044 (m110) cc_final: 0.7672 (m-40) REVERT: 1 172 ILE cc_start: 0.9666 (mm) cc_final: 0.9465 (mm) REVERT: 2 173 GLN cc_start: 0.8896 (tp-100) cc_final: 0.8685 (tp40) REVERT: 2 179 GLU cc_start: 0.7886 (pt0) cc_final: 0.7492 (pt0) REVERT: 2 182 LYS cc_start: 0.8455 (pttp) cc_final: 0.7797 (ttpt) REVERT: 2 188 ILE cc_start: 0.9044 (mm) cc_final: 0.8836 (mm) REVERT: 3 125 ASP cc_start: 0.8927 (p0) cc_final: 0.8684 (p0) REVERT: 3 166 THR cc_start: 0.8926 (p) cc_final: 0.8227 (p) REVERT: 4 11 ASP cc_start: 0.6194 (p0) cc_final: 0.5993 (p0) REVERT: 4 53 THR cc_start: 0.8908 (p) cc_final: 0.8634 (p) REVERT: 4 73 TYR cc_start: 0.7470 (t80) cc_final: 0.7060 (t80) REVERT: 4 84 VAL cc_start: 0.8903 (t) cc_final: 0.8507 (p) REVERT: 4 101 ASN cc_start: 0.8707 (p0) cc_final: 0.8190 (p0) REVERT: 4 103 LEU cc_start: 0.8679 (mt) cc_final: 0.8453 (mt) REVERT: 4 146 HIS cc_start: 0.7836 (t-90) cc_final: 0.7466 (t-90) REVERT: 4 172 MET cc_start: 0.8870 (tmm) cc_final: 0.8350 (tmm) REVERT: 5 83 PHE cc_start: 0.8572 (p90) cc_final: 0.8264 (p90) REVERT: 5 112 ILE cc_start: 0.9159 (mt) cc_final: 0.8913 (mt) REVERT: 5 126 ASP cc_start: 0.8173 (m-30) cc_final: 0.7862 (m-30) REVERT: 5 146 LYS cc_start: 0.8322 (mtpt) cc_final: 0.7476 (mtpt) REVERT: 5 160 ASN cc_start: 0.9033 (m110) cc_final: 0.8460 (m-40) REVERT: 6 35 THR cc_start: 0.8850 (p) cc_final: 0.8518 (t) REVERT: 6 80 VAL cc_start: 0.9072 (t) cc_final: 0.8866 (p) REVERT: 6 82 TRP cc_start: 0.8429 (m100) cc_final: 0.7687 (m100) REVERT: 6 88 ASN cc_start: 0.7985 (p0) cc_final: 0.7631 (p0) REVERT: 6 119 ILE cc_start: 0.9153 (pt) cc_final: 0.8782 (pt) REVERT: 6 122 LEU cc_start: 0.9139 (mt) cc_final: 0.8773 (mt) REVERT: 6 210 LEU cc_start: 0.8236 (tp) cc_final: 0.7760 (tp) REVERT: 7 165 LEU cc_start: 0.9333 (pt) cc_final: 0.9049 (pt) REVERT: 7 188 LEU cc_start: 0.9076 (mt) cc_final: 0.8829 (mt) REVERT: 7 208 GLU cc_start: 0.6967 (tm-30) cc_final: 0.6690 (tm-30) REVERT: 7 210 ILE cc_start: 0.8750 (mm) cc_final: 0.8456 (tp) REVERT: 7 224 SER cc_start: 0.8958 (m) cc_final: 0.8680 (m) REVERT: 7 250 MET cc_start: 0.8574 (mmp) cc_final: 0.8155 (mmm) REVERT: V 108 TYR cc_start: 0.7483 (p90) cc_final: 0.7142 (p90) REVERT: V 116 CYS cc_start: 0.8983 (m) cc_final: 0.8545 (t) REVERT: V 117 TRP cc_start: 0.4787 (t60) cc_final: 0.4375 (t60) REVERT: V 198 SER cc_start: 0.8698 (t) cc_final: 0.7870 (t) REVERT: V 210 THR cc_start: 0.6997 (p) cc_final: 0.6654 (p) REVERT: V 234 GLU cc_start: 0.7825 (tm-30) cc_final: 0.7581 (tm-30) REVERT: V 288 LEU cc_start: 0.8199 (tp) cc_final: 0.7959 (tp) REVERT: T 88 TYR cc_start: 0.2623 (m-80) cc_final: 0.1738 (m-80) REVERT: T 148 LEU cc_start: 0.7104 (mt) cc_final: 0.6803 (mt) REVERT: T 264 MET cc_start: 0.7491 (ptp) cc_final: 0.7078 (ptp) REVERT: Y 66 ASP cc_start: 0.6912 (p0) cc_final: 0.6098 (t0) REVERT: Z 293 MET cc_start: 0.5593 (pmm) cc_final: 0.5005 (pmm) REVERT: Z 306 MET cc_start: 0.3741 (mmt) cc_final: 0.3128 (mmt) REVERT: Z 765 MET cc_start: 0.6348 (mpp) cc_final: 0.5746 (mpp) REVERT: Z 881 ILE cc_start: 0.6264 (mt) cc_final: 0.5909 (mt) REVERT: N 170 LEU cc_start: 0.7234 (mt) cc_final: 0.6844 (mt) REVERT: N 381 GLU cc_start: 0.6143 (tt0) cc_final: 0.5939 (tt0) REVERT: N 427 ILE cc_start: 0.8178 (pt) cc_final: 0.7819 (pt) REVERT: N 429 GLU cc_start: 0.7158 (pt0) cc_final: 0.6777 (pt0) REVERT: N 517 LEU cc_start: 0.8160 (mt) cc_final: 0.7876 (mt) REVERT: N 634 LEU cc_start: 0.7662 (tt) cc_final: 0.7441 (tp) REVERT: N 657 MET cc_start: 0.8396 (mmm) cc_final: 0.7823 (mmm) REVERT: S 140 LEU cc_start: 0.5989 (tp) cc_final: 0.5254 (tp) REVERT: S 150 LYS cc_start: 0.6918 (ptmt) cc_final: 0.6449 (ptmt) REVERT: S 151 GLU cc_start: 0.5980 (tm-30) cc_final: 0.4785 (mm-30) REVERT: S 152 LEU cc_start: 0.6488 (mt) cc_final: 0.5378 (mt) REVERT: S 186 TYR cc_start: 0.1223 (m-80) cc_final: 0.0687 (m-80) REVERT: S 213 THR cc_start: 0.7571 (p) cc_final: 0.7120 (p) REVERT: S 227 ASN cc_start: 0.7027 (t0) cc_final: 0.6401 (t0) REVERT: S 229 THR cc_start: 0.6541 (m) cc_final: 0.6039 (m) REVERT: S 309 PHE cc_start: 0.5426 (t80) cc_final: 0.5016 (t80) REVERT: S 354 LEU cc_start: 0.7945 (mt) cc_final: 0.6905 (tp) REVERT: S 463 GLU cc_start: 0.7466 (mp0) cc_final: 0.7054 (mp0) REVERT: S 465 ILE cc_start: 0.8835 (mp) cc_final: 0.8224 (mp) REVERT: P 71 LYS cc_start: 0.6065 (pttm) cc_final: 0.5601 (pttm) REVERT: P 171 MET cc_start: 0.7084 (tmm) cc_final: 0.6845 (tmm) REVERT: P 313 ILE cc_start: 0.8528 (mp) cc_final: 0.8081 (tp) REVERT: P 386 GLN cc_start: 0.7813 (mt0) cc_final: 0.7491 (mt0) REVERT: P 434 THR cc_start: 0.8857 (p) cc_final: 0.8397 (t) REVERT: Q 1 MET cc_start: -0.0694 (mmt) cc_final: -0.0896 (mmt) REVERT: Q 116 PHE cc_start: 0.5988 (m-10) cc_final: 0.5642 (m-10) REVERT: Q 178 HIS cc_start: 0.7600 (m90) cc_final: 0.7322 (m90) REVERT: Q 247 HIS cc_start: 0.7018 (OUTLIER) cc_final: 0.6551 (t70) REVERT: Q 306 TYR cc_start: 0.7309 (t80) cc_final: 0.6848 (t80) REVERT: Q 315 ASN cc_start: 0.7507 (p0) cc_final: 0.7295 (p0) REVERT: Q 380 MET cc_start: 0.6904 (mtm) cc_final: 0.6525 (mtm) REVERT: R 177 LEU cc_start: 0.7773 (mt) cc_final: 0.7442 (mt) REVERT: R 189 GLU cc_start: 0.7690 (pt0) cc_final: 0.6756 (tm-30) REVERT: R 225 LYS cc_start: 0.7056 (mmmt) cc_final: 0.6730 (mmmm) REVERT: R 256 THR cc_start: 0.8798 (p) cc_final: 0.8217 (t) REVERT: R 333 MET cc_start: 0.7413 (mmm) cc_final: 0.7069 (mmt) REVERT: R 337 VAL cc_start: 0.8422 (p) cc_final: 0.8170 (p) REVERT: U 37 ILE cc_start: 0.8107 (pt) cc_final: 0.7876 (pt) REVERT: U 66 TRP cc_start: 0.7807 (p-90) cc_final: 0.6705 (p-90) REVERT: U 77 ASN cc_start: 0.8232 (t0) cc_final: 0.7608 (t0) REVERT: U 105 LYS cc_start: 0.8246 (ttpt) cc_final: 0.7922 (tttt) REVERT: U 211 LEU cc_start: 0.8453 (mt) cc_final: 0.8252 (mt) REVERT: U 215 ILE cc_start: 0.7459 (mt) cc_final: 0.6831 (tt) REVERT: U 229 LEU cc_start: 0.8362 (pp) cc_final: 0.7907 (tp) REVERT: O 126 ILE cc_start: 0.4836 (pt) cc_final: 0.4387 (pt) REVERT: O 198 THR cc_start: 0.7345 (p) cc_final: 0.6822 (t) REVERT: O 287 LEU cc_start: 0.7407 (mt) cc_final: 0.7111 (pp) REVERT: H 65 GLU cc_start: 0.7553 (tm-30) cc_final: 0.7278 (tm-30) REVERT: H 334 LEU cc_start: 0.8164 (tp) cc_final: 0.7750 (tp) REVERT: H 340 LEU cc_start: 0.7891 (mp) cc_final: 0.7602 (mp) REVERT: H 428 MET cc_start: 0.7437 (tpt) cc_final: 0.7019 (tpp) REVERT: H 431 ILE cc_start: 0.8904 (mp) cc_final: 0.8602 (mp) REVERT: H 447 VAL cc_start: 0.9205 (t) cc_final: 0.8982 (t) REVERT: H 464 MET cc_start: 0.6072 (mmm) cc_final: 0.4972 (mmm) REVERT: I 55 CYS cc_start: 0.7461 (p) cc_final: 0.6811 (p) REVERT: I 67 ASP cc_start: 0.8014 (m-30) cc_final: 0.7708 (m-30) REVERT: I 128 TYR cc_start: 0.7199 (m-10) cc_final: 0.6137 (m-10) REVERT: I 206 GLU cc_start: 0.7086 (pp20) cc_final: 0.6844 (pp20) REVERT: I 267 ILE cc_start: 0.8383 (pt) cc_final: 0.8111 (pt) REVERT: K 61 LEU cc_start: 0.7482 (tt) cc_final: 0.7266 (tt) REVERT: K 64 GLN cc_start: 0.7905 (mt0) cc_final: 0.7678 (mt0) REVERT: K 71 GLU cc_start: 0.6805 (mt-10) cc_final: 0.6290 (mm-30) REVERT: K 94 LEU cc_start: 0.7976 (mt) cc_final: 0.7770 (mt) REVERT: K 136 SER cc_start: 0.7011 (p) cc_final: 0.6793 (p) REVERT: K 147 VAL cc_start: 0.8916 (p) cc_final: 0.8579 (t) REVERT: K 150 LEU cc_start: 0.7897 (mm) cc_final: 0.7493 (mm) REVERT: K 164 ASN cc_start: 0.8639 (p0) cc_final: 0.7671 (p0) REVERT: K 190 LEU cc_start: 0.7572 (tp) cc_final: 0.7361 (tp) REVERT: K 219 LYS cc_start: 0.7888 (mtmt) cc_final: 0.7341 (mtmt) REVERT: K 270 PHE cc_start: 0.8479 (t80) cc_final: 0.7458 (t80) REVERT: K 294 ARG cc_start: 0.7957 (ttm110) cc_final: 0.7712 (mtp180) REVERT: K 318 THR cc_start: 0.8266 (m) cc_final: 0.8027 (m) REVERT: K 347 ARG cc_start: 0.7715 (ptm-80) cc_final: 0.7406 (ptm-80) REVERT: K 371 LEU cc_start: 0.8017 (mt) cc_final: 0.7498 (mt) REVERT: K 398 ASN cc_start: 0.6753 (t0) cc_final: 0.6517 (t0) REVERT: K 406 ASP cc_start: 0.7135 (m-30) cc_final: 0.6554 (m-30) REVERT: K 407 LEU cc_start: 0.8716 (tp) cc_final: 0.8507 (tp) REVERT: L 278 ILE cc_start: 0.7122 (mt) cc_final: 0.6808 (mt) REVERT: L 323 ILE cc_start: 0.7787 (mp) cc_final: 0.7377 (mp) REVERT: M 189 GLN cc_start: 0.6841 (mm-40) cc_final: 0.6348 (mm-40) REVERT: M 228 LYS cc_start: 0.7139 (mtmm) cc_final: 0.6506 (mtmt) REVERT: M 269 LEU cc_start: 0.6976 (mt) cc_final: 0.6736 (mt) REVERT: M 308 LEU cc_start: 0.5769 (mt) cc_final: 0.5482 (tp) REVERT: M 337 LEU cc_start: 0.7141 (mt) cc_final: 0.6924 (mp) REVERT: M 373 ASP cc_start: 0.7878 (p0) cc_final: 0.7349 (p0) REVERT: M 383 THR cc_start: 0.6957 (p) cc_final: 0.6695 (p) REVERT: J 28 GLN cc_start: 0.8285 (mp10) cc_final: 0.7904 (mp10) REVERT: J 47 GLN cc_start: 0.7975 (mt0) cc_final: 0.7516 (mt0) REVERT: J 149 MET cc_start: 0.7390 (mpp) cc_final: 0.6409 (mmt) REVERT: J 246 PHE cc_start: 0.8461 (t80) cc_final: 0.7990 (t80) REVERT: J 338 THR cc_start: 0.7634 (t) cc_final: 0.7368 (p) outliers start: 7 outliers final: 1 residues processed: 4616 average time/residue: 0.9414 time to fit residues: 7604.4437 Evaluate side-chains 3906 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3904 time to evaluate : 9.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 824 optimal weight: 5.9990 chunk 531 optimal weight: 0.6980 chunk 795 optimal weight: 20.0000 chunk 401 optimal weight: 0.7980 chunk 261 optimal weight: 5.9990 chunk 258 optimal weight: 0.9980 chunk 846 optimal weight: 10.0000 chunk 907 optimal weight: 10.0000 chunk 658 optimal weight: 3.9990 chunk 124 optimal weight: 20.0000 chunk 1047 optimal weight: 5.9990 overall best weight: 2.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 HIS ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 HIS ** g 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 170 HIS j 8 ASN ** j 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 37 GLN ** k 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 16 ASN m 87 HIS m 102 GLN m 143 GLN ** m 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 35 GLN ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 240 ASN B 149 GLN C 21 GLN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 103 ASN ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 19 GLN ** D 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 GLN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 188 HIS ** F 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 207 ASN ** 2 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 113 ASN 4 63 ASN ** 4 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 166 GLN 5 251 ASN ** 7 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 145 ASN W 29 GLN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 94 HIS ** T 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 38 ASN Z 15 GLN ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 247 GLN Z 378 GLN ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 380 ASN Z 549 ASN ** Z 833 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 219 ASN N 231 ASN ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 352 ASN ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 573 HIS N 613 HIS N 654 GLN ** N 716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 172 ASN ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 459 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 242 GLN ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN R 149 ASN ** R 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 50 ASN ** U 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 193 GLN ** U 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 256 ASN ** U 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 256 ASN ** O 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 281 GLN ** H 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 106 ASN K 144 ASN ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 419 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 393 ASN ** M 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6490 moved from start: 0.8363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 112444 Z= 0.296 Angle : 0.735 11.218 151958 Z= 0.384 Chirality : 0.046 0.464 17231 Planarity : 0.005 0.115 19602 Dihedral : 6.533 157.756 15364 Min Nonbonded Distance : 1.794 Molprobity Statistics. All-atom Clashscore : 19.85 Ramachandran Plot: Outliers : 0.23 % Allowed : 4.81 % Favored : 94.96 % Rotamer: Outliers : 0.00 % Allowed : 1.26 % Favored : 98.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -0.58 (0.07), residues: 13936 helix: 0.51 (0.06), residues: 6694 sheet: -0.27 (0.11), residues: 2020 loop : -1.54 (0.08), residues: 5222 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP O 373 HIS 0.019 0.002 HIS P 282 PHE 0.059 0.002 PHE T 82 TYR 0.036 0.002 TYR n 219 ARG 0.017 0.001 ARG K 207 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4642 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 4642 time to evaluate : 9.237 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: a 13 ASP cc_start: 0.5310 (p0) cc_final: 0.4947 (p0) REVERT: a 81 MET cc_start: 0.4766 (tpt) cc_final: 0.4345 (tpt) REVERT: a 112 MET cc_start: 0.7904 (ttp) cc_final: 0.7254 (ttp) REVERT: a 156 LYS cc_start: 0.6923 (ttpt) cc_final: 0.6246 (ttpt) REVERT: a 246 VAL cc_start: 0.6985 (m) cc_final: 0.6056 (t) REVERT: b 26 THR cc_start: 0.7452 (m) cc_final: 0.7200 (m) REVERT: b 81 ASP cc_start: 0.5242 (m-30) cc_final: 0.4119 (m-30) REVERT: b 96 SER cc_start: 0.8105 (m) cc_final: 0.7834 (m) REVERT: b 109 LEU cc_start: 0.8235 (mm) cc_final: 0.7699 (mm) REVERT: b 195 THR cc_start: 0.7110 (m) cc_final: 0.6836 (m) REVERT: b 211 LEU cc_start: 0.7333 (mp) cc_final: 0.7007 (mp) REVERT: b 221 LEU cc_start: 0.8249 (tp) cc_final: 0.7795 (tp) REVERT: b 224 TYR cc_start: 0.6981 (p90) cc_final: 0.6331 (p90) REVERT: c 67 TYR cc_start: 0.6693 (m-80) cc_final: 0.6293 (m-80) REVERT: c 152 ASN cc_start: 0.6655 (p0) cc_final: 0.6425 (p0) REVERT: d 229 ILE cc_start: 0.7200 (mp) cc_final: 0.6999 (mt) REVERT: e 88 MET cc_start: 0.8365 (tpp) cc_final: 0.7602 (tpp) REVERT: e 117 CYS cc_start: 0.7371 (m) cc_final: 0.6532 (m) REVERT: e 236 THR cc_start: 0.4913 (m) cc_final: 0.4619 (m) REVERT: e 239 LEU cc_start: 0.8324 (mt) cc_final: 0.7910 (mp) REVERT: f 88 LEU cc_start: 0.8149 (tp) cc_final: 0.7619 (tp) REVERT: f 133 LEU cc_start: 0.6806 (mt) cc_final: 0.6539 (mt) REVERT: f 140 SER cc_start: 0.8863 (m) cc_final: 0.8444 (m) REVERT: f 161 ILE cc_start: 0.6247 (pt) cc_final: 0.5907 (pt) REVERT: f 169 LYS cc_start: 0.7846 (pttm) cc_final: 0.7436 (pttm) REVERT: f 226 ASP cc_start: 0.6465 (t70) cc_final: 0.5993 (t70) REVERT: g 58 LEU cc_start: 0.5461 (mt) cc_final: 0.4922 (mt) REVERT: g 89 VAL cc_start: 0.8362 (t) cc_final: 0.7867 (t) REVERT: g 141 VAL cc_start: 0.7998 (t) cc_final: 0.7604 (t) REVERT: g 199 ILE cc_start: 0.7733 (mp) cc_final: 0.6966 (tp) REVERT: g 236 LEU cc_start: 0.6459 (tp) cc_final: 0.6176 (tp) REVERT: h 64 ILE cc_start: 0.8644 (tt) cc_final: 0.8343 (tt) REVERT: h 68 VAL cc_start: 0.9139 (t) cc_final: 0.8800 (t) REVERT: h 90 VAL cc_start: 0.8564 (t) cc_final: 0.8339 (t) REVERT: h 96 TYR cc_start: 0.8099 (t80) cc_final: 0.7780 (t80) REVERT: h 147 CYS cc_start: 0.6940 (p) cc_final: 0.6448 (p) REVERT: h 165 LYS cc_start: 0.8875 (ptmm) cc_final: 0.8572 (pttm) REVERT: h 174 TRP cc_start: 0.8369 (m100) cc_final: 0.7665 (m100) REVERT: i 80 ASP cc_start: 0.8690 (m-30) cc_final: 0.8404 (m-30) REVERT: i 110 GLN cc_start: 0.6647 (tp40) cc_final: 0.5738 (tp40) REVERT: i 113 LYS cc_start: 0.8344 (ttpt) cc_final: 0.7477 (ttpt) REVERT: i 117 PHE cc_start: 0.8004 (t80) cc_final: 0.7651 (t80) REVERT: i 119 TYR cc_start: 0.8295 (m-80) cc_final: 0.7934 (m-80) REVERT: i 164 MET cc_start: 0.7237 (tpp) cc_final: 0.7033 (tpp) REVERT: i 175 LEU cc_start: 0.7609 (mm) cc_final: 0.6519 (mm) REVERT: i 186 ASP cc_start: 0.6828 (m-30) cc_final: 0.6590 (m-30) REVERT: j 23 ILE cc_start: 0.8550 (tt) cc_final: 0.8145 (tt) REVERT: j 43 ILE cc_start: 0.8396 (mm) cc_final: 0.8179 (mm) REVERT: j 67 PHE cc_start: 0.7185 (m-10) cc_final: 0.6818 (m-80) REVERT: j 127 ILE cc_start: 0.9105 (pt) cc_final: 0.8710 (pt) REVERT: j 151 GLU cc_start: 0.6697 (tm-30) cc_final: 0.6235 (tm-30) REVERT: j 168 SER cc_start: 0.8360 (p) cc_final: 0.8148 (p) REVERT: k 102 VAL cc_start: 0.8159 (m) cc_final: 0.7887 (m) REVERT: k 116 LEU cc_start: 0.7892 (tp) cc_final: 0.7375 (tp) REVERT: k 184 VAL cc_start: 0.7555 (p) cc_final: 0.7337 (p) REVERT: l 82 ARG cc_start: 0.7388 (mtp-110) cc_final: 0.7173 (mtm-85) REVERT: l 120 MET cc_start: 0.8021 (tpp) cc_final: 0.7655 (tpt) REVERT: l 128 GLN cc_start: 0.6771 (tt0) cc_final: 0.5970 (tt0) REVERT: l 198 LYS cc_start: 0.8350 (tptm) cc_final: 0.7837 (tttp) REVERT: l 223 LEU cc_start: 0.7400 (mt) cc_final: 0.6760 (tp) REVERT: l 231 LEU cc_start: 0.8778 (tp) cc_final: 0.8335 (tp) REVERT: l 265 ASN cc_start: 0.8322 (t0) cc_final: 0.8065 (t0) REVERT: l 278 GLU cc_start: 0.7551 (mm-30) cc_final: 0.7326 (mm-30) REVERT: m 74 LYS cc_start: 0.8172 (mttp) cc_final: 0.7840 (ttmm) REVERT: m 77 LYS cc_start: 0.8627 (mttm) cc_final: 0.7909 (mmtm) REVERT: m 153 LEU cc_start: 0.8602 (mp) cc_final: 0.8373 (mp) REVERT: m 188 VAL cc_start: 0.8375 (t) cc_final: 0.7981 (t) REVERT: m 200 THR cc_start: 0.8442 (m) cc_final: 0.8209 (t) REVERT: m 225 TYR cc_start: 0.7987 (m-80) cc_final: 0.7505 (m-80) REVERT: n 36 GLN cc_start: 0.8502 (tm-30) cc_final: 0.7931 (tm-30) REVERT: n 50 ASP cc_start: 0.7207 (p0) cc_final: 0.6527 (p0) REVERT: n 51 ASN cc_start: 0.6836 (m110) cc_final: 0.6634 (m110) REVERT: n 86 ILE cc_start: 0.8310 (pt) cc_final: 0.7915 (pt) REVERT: n 99 LEU cc_start: 0.8830 (mt) cc_final: 0.8540 (mt) REVERT: n 105 THR cc_start: 0.9109 (p) cc_final: 0.6784 (p) REVERT: n 109 TYR cc_start: 0.8353 (m-80) cc_final: 0.7856 (m-80) REVERT: n 138 SER cc_start: 0.8761 (m) cc_final: 0.8387 (t) REVERT: n 162 TYR cc_start: 0.8555 (t80) cc_final: 0.8177 (t80) REVERT: n 164 ASN cc_start: 0.8260 (p0) cc_final: 0.7954 (p0) REVERT: n 217 LEU cc_start: 0.9116 (mt) cc_final: 0.8851 (mt) REVERT: A 30 TYR cc_start: 0.8689 (m-10) cc_final: 0.8486 (m-80) REVERT: A 32 PHE cc_start: 0.8713 (m-80) cc_final: 0.8005 (m-80) REVERT: A 75 ILE cc_start: 0.9286 (mm) cc_final: 0.8841 (tp) REVERT: A 119 LYS cc_start: 0.9130 (tttt) cc_final: 0.8871 (tttt) REVERT: A 123 ASN cc_start: 0.8755 (m110) cc_final: 0.8291 (m110) REVERT: A 127 ILE cc_start: 0.8891 (tp) cc_final: 0.8556 (tt) REVERT: A 134 MET cc_start: 0.7204 (mpp) cc_final: 0.6777 (mpp) REVERT: A 171 THR cc_start: 0.8037 (m) cc_final: 0.7822 (m) REVERT: B 33 THR cc_start: 0.9417 (m) cc_final: 0.8996 (t) REVERT: B 40 THR cc_start: 0.9040 (p) cc_final: 0.8410 (t) REVERT: B 177 LYS cc_start: 0.6684 (tptp) cc_final: 0.5947 (tptp) REVERT: B 208 THR cc_start: 0.8817 (p) cc_final: 0.8098 (t) REVERT: B 224 TYR cc_start: 0.8566 (p90) cc_final: 0.8152 (p90) REVERT: B 238 LEU cc_start: 0.8878 (mp) cc_final: 0.8611 (mp) REVERT: C 22 VAL cc_start: 0.8263 (t) cc_final: 0.7940 (t) REVERT: C 23 GLU cc_start: 0.7057 (mm-30) cc_final: 0.6796 (mm-30) REVERT: C 24 TYR cc_start: 0.8494 (m-10) cc_final: 0.8095 (m-80) REVERT: C 72 LYS cc_start: 0.8291 (mttm) cc_final: 0.7970 (mttp) REVERT: C 103 ASN cc_start: 0.8124 (m110) cc_final: 0.7914 (m-40) REVERT: C 120 GLN cc_start: 0.7559 (tp-100) cc_final: 0.7098 (tp40) REVERT: C 149 TYR cc_start: 0.7604 (m-80) cc_final: 0.7236 (m-10) REVERT: C 175 LEU cc_start: 0.8393 (mt) cc_final: 0.8164 (mt) REVERT: C 216 ILE cc_start: 0.9382 (mp) cc_final: 0.9157 (mp) REVERT: C 226 TYR cc_start: 0.7774 (t80) cc_final: 0.7564 (t80) REVERT: C 227 GLN cc_start: 0.8708 (pt0) cc_final: 0.7991 (pp30) REVERT: C 240 VAL cc_start: 0.7844 (p) cc_final: 0.7583 (p) REVERT: D 16 HIS cc_start: 0.8782 (m90) cc_final: 0.8265 (m-70) REVERT: D 32 CYS cc_start: 0.7697 (m) cc_final: 0.7326 (m) REVERT: D 101 GLU cc_start: 0.8398 (tt0) cc_final: 0.7774 (tm-30) REVERT: D 118 GLN cc_start: 0.7760 (tm-30) cc_final: 0.7559 (tm-30) REVERT: D 132 SER cc_start: 0.6644 (m) cc_final: 0.6216 (m) REVERT: D 138 PHE cc_start: 0.9153 (m-80) cc_final: 0.8366 (m-10) REVERT: D 150 THR cc_start: 0.8013 (t) cc_final: 0.7518 (t) REVERT: D 162 GLN cc_start: 0.8839 (tp40) cc_final: 0.7825 (tp40) REVERT: E 44 GLU cc_start: 0.7281 (mp0) cc_final: 0.6916 (mp0) REVERT: E 62 ASP cc_start: 0.8604 (p0) cc_final: 0.8023 (p0) REVERT: E 78 MET cc_start: 0.7998 (ptp) cc_final: 0.7649 (mtm) REVERT: E 98 THR cc_start: 0.8863 (p) cc_final: 0.8569 (t) REVERT: E 110 GLU cc_start: 0.7221 (tt0) cc_final: 0.6627 (tt0) REVERT: E 113 THR cc_start: 0.8324 (m) cc_final: 0.7979 (m) REVERT: E 117 CYS cc_start: 0.8399 (m) cc_final: 0.7959 (m) REVERT: E 143 LEU cc_start: 0.9065 (mt) cc_final: 0.8768 (mt) REVERT: E 193 LEU cc_start: 0.8278 (tt) cc_final: 0.7988 (tt) REVERT: F 7 ASP cc_start: 0.8012 (p0) cc_final: 0.7073 (p0) REVERT: F 135 ILE cc_start: 0.9389 (pt) cc_final: 0.8875 (pt) REVERT: F 156 LEU cc_start: 0.8045 (mp) cc_final: 0.7659 (mp) REVERT: F 176 LEU cc_start: 0.7543 (tp) cc_final: 0.7290 (tp) REVERT: F 200 SER cc_start: 0.8188 (m) cc_final: 0.7922 (m) REVERT: F 233 TYR cc_start: 0.8780 (m-10) cc_final: 0.8261 (m-10) REVERT: G 23 GLN cc_start: 0.8937 (mm-40) cc_final: 0.8418 (mm-40) REVERT: G 28 VAL cc_start: 0.8948 (t) cc_final: 0.8742 (p) REVERT: G 60 VAL cc_start: 0.9080 (t) cc_final: 0.8661 (t) REVERT: G 109 ILE cc_start: 0.9362 (mm) cc_final: 0.9091 (mm) REVERT: G 118 GLN cc_start: 0.8921 (mm110) cc_final: 0.8718 (mm110) REVERT: G 138 PHE cc_start: 0.8735 (p90) cc_final: 0.8267 (p90) REVERT: G 169 ARG cc_start: 0.7257 (ptt180) cc_final: 0.7009 (ptt180) REVERT: G 185 GLU cc_start: 0.7563 (pm20) cc_final: 0.7126 (mp0) REVERT: G 214 LEU cc_start: 0.8391 (tp) cc_final: 0.8130 (tp) REVERT: 1 48 ASP cc_start: 0.8667 (m-30) cc_final: 0.8412 (m-30) REVERT: 1 92 LYS cc_start: 0.8879 (ttmt) cc_final: 0.8492 (ttmm) REVERT: 1 124 LEU cc_start: 0.9569 (mm) cc_final: 0.9299 (mm) REVERT: 1 154 ASN cc_start: 0.7799 (m110) cc_final: 0.7500 (m-40) REVERT: 1 165 LYS cc_start: 0.8586 (ttpp) cc_final: 0.8356 (mttt) REVERT: 1 172 ILE cc_start: 0.9717 (mm) cc_final: 0.9476 (mm) REVERT: 2 39 ASN cc_start: 0.7887 (t0) cc_final: 0.6861 (t0) REVERT: 2 62 LYS cc_start: 0.8970 (mmtm) cc_final: 0.8621 (mmmm) REVERT: 2 128 ILE cc_start: 0.9348 (mm) cc_final: 0.9008 (mm) REVERT: 2 154 LEU cc_start: 0.9165 (mt) cc_final: 0.8702 (mt) REVERT: 2 179 GLU cc_start: 0.7486 (pt0) cc_final: 0.7180 (pt0) REVERT: 3 91 VAL cc_start: 0.9187 (t) cc_final: 0.8955 (t) REVERT: 3 124 PHE cc_start: 0.8785 (m-10) cc_final: 0.8582 (m-10) REVERT: 3 125 ASP cc_start: 0.9014 (p0) cc_final: 0.8696 (p0) REVERT: 3 166 THR cc_start: 0.8902 (p) cc_final: 0.8198 (p) REVERT: 3 171 LEU cc_start: 0.8828 (tt) cc_final: 0.8245 (tt) REVERT: 3 172 LEU cc_start: 0.8718 (mt) cc_final: 0.8490 (mt) REVERT: 4 53 THR cc_start: 0.8895 (p) cc_final: 0.8473 (p) REVERT: 4 73 TYR cc_start: 0.7406 (t80) cc_final: 0.7072 (t80) REVERT: 4 101 ASN cc_start: 0.8795 (p0) cc_final: 0.8247 (p0) REVERT: 4 103 LEU cc_start: 0.8709 (mt) cc_final: 0.8479 (mt) REVERT: 4 146 HIS cc_start: 0.7810 (t-90) cc_final: 0.7608 (t70) REVERT: 5 83 PHE cc_start: 0.8541 (p90) cc_final: 0.8194 (p90) REVERT: 5 92 ASP cc_start: 0.8902 (p0) cc_final: 0.8699 (p0) REVERT: 5 112 ILE cc_start: 0.9245 (mt) cc_final: 0.8930 (mt) REVERT: 5 126 ASP cc_start: 0.8199 (m-30) cc_final: 0.7663 (m-30) REVERT: 5 134 LEU cc_start: 0.9007 (tp) cc_final: 0.8541 (tp) REVERT: 5 146 LYS cc_start: 0.8484 (mtpt) cc_final: 0.7082 (mtmt) REVERT: 5 160 ASN cc_start: 0.9048 (m110) cc_final: 0.8406 (m-40) REVERT: 5 227 ASP cc_start: 0.8193 (p0) cc_final: 0.7992 (p0) REVERT: 5 271 LEU cc_start: 0.7651 (tt) cc_final: 0.7264 (tt) REVERT: 6 35 THR cc_start: 0.8821 (p) cc_final: 0.8353 (t) REVERT: 6 80 VAL cc_start: 0.9193 (t) cc_final: 0.8967 (p) REVERT: 6 82 TRP cc_start: 0.8565 (m100) cc_final: 0.7728 (m100) REVERT: 6 88 ASN cc_start: 0.8050 (p0) cc_final: 0.7574 (p0) REVERT: 6 118 ILE cc_start: 0.9228 (mt) cc_final: 0.9003 (mt) REVERT: 6 119 ILE cc_start: 0.9190 (pt) cc_final: 0.8886 (pt) REVERT: 6 122 LEU cc_start: 0.9167 (mt) cc_final: 0.8761 (mt) REVERT: 6 210 LEU cc_start: 0.8258 (tp) cc_final: 0.7866 (tp) REVERT: 7 147 ILE cc_start: 0.9292 (mt) cc_final: 0.9080 (mt) REVERT: 7 188 LEU cc_start: 0.8995 (mt) cc_final: 0.8767 (mt) REVERT: 7 208 GLU cc_start: 0.6878 (tm-30) cc_final: 0.6662 (tm-30) REVERT: 7 210 ILE cc_start: 0.8837 (mm) cc_final: 0.8513 (tp) REVERT: 7 217 LEU cc_start: 0.8791 (mt) cc_final: 0.8572 (mt) REVERT: 7 250 MET cc_start: 0.8629 (mmp) cc_final: 0.8324 (mmm) REVERT: W 125 LEU cc_start: 0.5154 (mm) cc_final: 0.4425 (mt) REVERT: V 108 TYR cc_start: 0.7578 (p90) cc_final: 0.7092 (p90) REVERT: V 116 CYS cc_start: 0.8960 (m) cc_final: 0.8602 (t) REVERT: V 139 VAL cc_start: 0.8791 (t) cc_final: 0.8588 (t) REVERT: V 198 SER cc_start: 0.8629 (t) cc_final: 0.7937 (t) REVERT: V 288 LEU cc_start: 0.8261 (tp) cc_final: 0.8013 (tp) REVERT: T 54 ASP cc_start: 0.4808 (t0) cc_final: 0.4099 (t0) REVERT: T 88 TYR cc_start: 0.3489 (m-80) cc_final: 0.2562 (m-80) REVERT: T 148 LEU cc_start: 0.7206 (mt) cc_final: 0.6848 (mt) REVERT: T 264 MET cc_start: 0.7603 (ptp) cc_final: 0.6928 (ptp) REVERT: Z 293 MET cc_start: 0.5637 (pmm) cc_final: 0.4917 (pmm) REVERT: Z 306 MET cc_start: 0.3902 (mmt) cc_final: 0.3129 (mmt) REVERT: Z 464 ASP cc_start: 0.7592 (m-30) cc_final: 0.6978 (t0) REVERT: Z 583 ASP cc_start: 0.5617 (t0) cc_final: 0.5412 (t0) REVERT: Z 713 LYS cc_start: 0.6792 (ptpp) cc_final: 0.6474 (pttt) REVERT: Z 765 MET cc_start: 0.6121 (mpp) cc_final: 0.5606 (mpp) REVERT: Z 881 ILE cc_start: 0.6592 (mt) cc_final: 0.6259 (mt) REVERT: N 170 LEU cc_start: 0.7113 (mt) cc_final: 0.6896 (mt) REVERT: N 336 ASN cc_start: 0.7632 (t0) cc_final: 0.7270 (t0) REVERT: N 427 ILE cc_start: 0.8156 (pt) cc_final: 0.7790 (pt) REVERT: N 429 GLU cc_start: 0.7031 (pt0) cc_final: 0.6619 (pt0) REVERT: N 485 MET cc_start: 0.4224 (tpp) cc_final: 0.3594 (tpp) REVERT: N 544 GLU cc_start: 0.6058 (pm20) cc_final: 0.5725 (pm20) REVERT: N 546 LEU cc_start: 0.8126 (mt) cc_final: 0.7820 (mt) REVERT: N 547 LEU cc_start: 0.7608 (mm) cc_final: 0.7071 (mm) REVERT: N 572 LEU cc_start: 0.8559 (mt) cc_final: 0.8132 (mt) REVERT: N 657 MET cc_start: 0.8379 (mmm) cc_final: 0.7976 (mmm) REVERT: N 706 MET cc_start: 0.5589 (tpt) cc_final: 0.5341 (tpt) REVERT: S 151 GLU cc_start: 0.5956 (tm-30) cc_final: 0.4903 (mm-30) REVERT: S 152 LEU cc_start: 0.6400 (mt) cc_final: 0.5199 (mt) REVERT: S 186 TYR cc_start: 0.1299 (m-80) cc_final: 0.0901 (m-80) REVERT: S 213 THR cc_start: 0.7525 (p) cc_final: 0.7187 (p) REVERT: S 227 ASN cc_start: 0.7300 (t0) cc_final: 0.6769 (t0) REVERT: S 229 THR cc_start: 0.6727 (m) cc_final: 0.5881 (t) REVERT: S 309 PHE cc_start: 0.5334 (t80) cc_final: 0.4899 (t80) REVERT: S 354 LEU cc_start: 0.8030 (mt) cc_final: 0.7024 (tp) REVERT: S 389 LYS cc_start: 0.6651 (pttp) cc_final: 0.6356 (pttp) REVERT: S 418 THR cc_start: 0.8145 (p) cc_final: 0.7366 (p) REVERT: S 421 TYR cc_start: 0.5456 (m-80) cc_final: 0.5098 (m-80) REVERT: S 463 GLU cc_start: 0.7459 (mp0) cc_final: 0.7121 (mp0) REVERT: P 71 LYS cc_start: 0.7010 (pttm) cc_final: 0.6613 (pttm) REVERT: P 171 MET cc_start: 0.7235 (tmm) cc_final: 0.6897 (tmm) REVERT: P 240 TYR cc_start: 0.5909 (m-10) cc_final: 0.5236 (m-10) REVERT: P 242 GLN cc_start: 0.6739 (tp-100) cc_final: 0.6448 (tp40) REVERT: P 282 HIS cc_start: 0.6906 (m-70) cc_final: 0.6441 (m90) REVERT: P 313 ILE cc_start: 0.8659 (mp) cc_final: 0.8147 (tt) REVERT: P 386 GLN cc_start: 0.7789 (mt0) cc_final: 0.7429 (mt0) REVERT: P 433 ILE cc_start: 0.8193 (mm) cc_final: 0.7787 (mm) REVERT: P 434 THR cc_start: 0.8899 (p) cc_final: 0.8582 (t) REVERT: Q 306 TYR cc_start: 0.7217 (t80) cc_final: 0.6963 (t80) REVERT: Q 350 ILE cc_start: 0.8267 (pt) cc_final: 0.7922 (pt) REVERT: R 172 LEU cc_start: 0.8279 (mt) cc_final: 0.7922 (mt) REVERT: R 177 LEU cc_start: 0.7590 (mt) cc_final: 0.7352 (mt) REVERT: R 189 GLU cc_start: 0.7684 (pt0) cc_final: 0.6731 (tm-30) REVERT: R 256 THR cc_start: 0.8876 (p) cc_final: 0.8247 (t) REVERT: R 310 GLU cc_start: 0.6653 (mm-30) cc_final: 0.6428 (mm-30) REVERT: R 332 GLU cc_start: 0.7690 (tt0) cc_final: 0.6791 (tm-30) REVERT: R 333 MET cc_start: 0.7294 (mmm) cc_final: 0.6828 (mmt) REVERT: R 350 LEU cc_start: 0.7861 (pt) cc_final: 0.7586 (pp) REVERT: R 416 LYS cc_start: 0.7276 (pttm) cc_final: 0.6868 (pttm) REVERT: U 37 ILE cc_start: 0.8154 (pt) cc_final: 0.7903 (pt) REVERT: U 66 TRP cc_start: 0.7592 (p-90) cc_final: 0.7230 (p-90) REVERT: U 77 ASN cc_start: 0.8423 (t0) cc_final: 0.7944 (t0) REVERT: U 105 LYS cc_start: 0.8276 (ttpt) cc_final: 0.7863 (tttt) REVERT: U 211 LEU cc_start: 0.8398 (mt) cc_final: 0.8024 (mt) REVERT: U 215 ILE cc_start: 0.7495 (mt) cc_final: 0.6961 (tt) REVERT: U 229 LEU cc_start: 0.8158 (pp) cc_final: 0.7937 (tp) REVERT: O 168 THR cc_start: 0.7677 (p) cc_final: 0.7468 (p) REVERT: O 198 THR cc_start: 0.7198 (p) cc_final: 0.6668 (t) REVERT: O 226 LYS cc_start: 0.6719 (ptmm) cc_final: 0.5894 (mptt) REVERT: H 176 VAL cc_start: 0.6468 (m) cc_final: 0.5768 (m) REVERT: H 220 LYS cc_start: 0.8131 (ttpt) cc_final: 0.7256 (ttpt) REVERT: H 295 PHE cc_start: 0.7731 (t80) cc_final: 0.7205 (t80) REVERT: H 334 LEU cc_start: 0.8071 (tp) cc_final: 0.7756 (tp) REVERT: H 373 ARG cc_start: 0.6475 (ttt90) cc_final: 0.6097 (ttt90) REVERT: H 428 MET cc_start: 0.7390 (tpt) cc_final: 0.7021 (tpp) REVERT: H 431 ILE cc_start: 0.8936 (mp) cc_final: 0.8684 (mp) REVERT: H 447 VAL cc_start: 0.9126 (t) cc_final: 0.8906 (t) REVERT: I 190 GLN cc_start: 0.8766 (pm20) cc_final: 0.8424 (pm20) REVERT: I 221 LEU cc_start: 0.7883 (mm) cc_final: 0.7664 (mm) REVERT: I 267 ILE cc_start: 0.8343 (pt) cc_final: 0.8086 (pt) REVERT: I 309 LEU cc_start: 0.8182 (tt) cc_final: 0.7762 (tt) REVERT: K 61 LEU cc_start: 0.7704 (tt) cc_final: 0.7307 (tt) REVERT: K 71 GLU cc_start: 0.6901 (mt-10) cc_final: 0.6350 (mm-30) REVERT: K 94 LEU cc_start: 0.7992 (mt) cc_final: 0.7773 (mt) REVERT: K 136 SER cc_start: 0.7048 (p) cc_final: 0.6824 (p) REVERT: K 147 VAL cc_start: 0.8751 (p) cc_final: 0.8473 (t) REVERT: K 150 LEU cc_start: 0.8175 (mm) cc_final: 0.7839 (mm) REVERT: K 164 ASN cc_start: 0.8370 (p0) cc_final: 0.7802 (p0) REVERT: K 219 LYS cc_start: 0.7976 (mtmt) cc_final: 0.7294 (mtmt) REVERT: K 270 PHE cc_start: 0.9030 (t80) cc_final: 0.8376 (t80) REVERT: K 318 THR cc_start: 0.8032 (m) cc_final: 0.7819 (m) REVERT: K 356 ILE cc_start: 0.7271 (mt) cc_final: 0.6075 (mt) REVERT: K 406 ASP cc_start: 0.7191 (m-30) cc_final: 0.6635 (m-30) REVERT: L 98 LEU cc_start: 0.7353 (mt) cc_final: 0.7080 (mt) REVERT: L 198 GLU cc_start: 0.7217 (pp20) cc_final: 0.6769 (pp20) REVERT: L 244 ILE cc_start: 0.6518 (mp) cc_final: 0.6296 (pt) REVERT: L 266 MET cc_start: 0.5892 (ppp) cc_final: 0.5565 (ppp) REVERT: L 278 ILE cc_start: 0.7034 (mt) cc_final: 0.6669 (mt) REVERT: L 279 PHE cc_start: 0.5208 (t80) cc_final: 0.4977 (t80) REVERT: M 78 LEU cc_start: 0.7072 (tp) cc_final: 0.6769 (tp) REVERT: M 189 GLN cc_start: 0.7008 (mm-40) cc_final: 0.6387 (mm-40) REVERT: M 205 ASP cc_start: 0.7695 (t70) cc_final: 0.7427 (t70) REVERT: M 228 LYS cc_start: 0.7254 (mtmm) cc_final: 0.6702 (mtmt) REVERT: M 269 LEU cc_start: 0.6978 (mt) cc_final: 0.6751 (mt) REVERT: M 279 PHE cc_start: 0.7704 (t80) cc_final: 0.7487 (t80) REVERT: M 357 ARG cc_start: 0.6822 (mtt180) cc_final: 0.6001 (mtm180) REVERT: M 373 ASP cc_start: 0.8016 (p0) cc_final: 0.7552 (p0) REVERT: M 401 ILE cc_start: 0.8156 (tp) cc_final: 0.7923 (tp) REVERT: M 425 ARG cc_start: 0.8274 (ptp90) cc_final: 0.8016 (ttp-170) REVERT: J 28 GLN cc_start: 0.7973 (mp10) cc_final: 0.7609 (mp10) REVERT: J 47 GLN cc_start: 0.8048 (mt0) cc_final: 0.7619 (mt0) REVERT: J 126 LEU cc_start: 0.7884 (mt) cc_final: 0.7413 (mt) REVERT: J 149 MET cc_start: 0.7479 (mpp) cc_final: 0.6593 (mmt) REVERT: J 246 PHE cc_start: 0.8511 (t80) cc_final: 0.8051 (t80) REVERT: J 403 LEU cc_start: 0.7900 (mm) cc_final: 0.7276 (mm) outliers start: 0 outliers final: 0 residues processed: 4642 average time/residue: 0.9005 time to fit residues: 7310.9545 Evaluate side-chains 3965 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3965 time to evaluate : 9.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 1211 optimal weight: 2.9990 chunk 1276 optimal weight: 6.9990 chunk 1164 optimal weight: 0.9990 chunk 1241 optimal weight: 4.9990 chunk 1275 optimal weight: 0.8980 chunk 747 optimal weight: 6.9990 chunk 540 optimal weight: 7.9990 chunk 974 optimal weight: 2.9990 chunk 380 optimal weight: 0.7980 chunk 1121 optimal weight: 7.9990 chunk 1173 optimal weight: 9.9990 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 HIS ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 16 HIS ** e 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 87 HIS g 90 ASN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 170 GLN ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 170 HIS ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 8 ASN ** j 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 99 GLN k 101 ASN ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 16 ASN ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 35 GLN n 264 GLN ** A 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 195 ASN A 240 ASN B 149 GLN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 177 GLN ** C 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 19 GLN D 55 GLN ** D 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 204 GLN E 23 GLN E 206 GLN ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 127 ASN 1 101 ASN ** 2 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 143 HIS ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 113 ASN 4 166 GLN 5 251 ASN W 29 GLN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 88 GLN ** T 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 94 HIS ** T 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 380 ASN Z 549 ASN ** Z 823 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 829 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 833 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 231 ASN ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 613 HIS ** N 654 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 703 GLN ** S 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 314 ASN ** S 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 369 GLN ** S 459 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 323 ASN P 366 ASN ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 4 GLN ** U 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 95 HIS H 182 ASN ** H 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 HIS ** K 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 106 ASN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 419 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6469 moved from start: 0.8561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 112444 Z= 0.251 Angle : 0.719 12.861 151958 Z= 0.374 Chirality : 0.045 0.464 17231 Planarity : 0.005 0.120 19602 Dihedral : 6.434 157.596 15364 Min Nonbonded Distance : 1.823 Molprobity Statistics. All-atom Clashscore : 19.41 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.89 % Favored : 94.88 % Rotamer: Outliers : 0.05 % Allowed : 0.69 % Favored : 99.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -0.53 (0.07), residues: 13936 helix: 0.53 (0.06), residues: 6705 sheet: -0.24 (0.11), residues: 2027 loop : -1.50 (0.08), residues: 5204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP S 54 HIS 0.022 0.001 HIS P 282 PHE 0.063 0.002 PHE T 82 TYR 0.051 0.002 TYR h 202 ARG 0.012 0.001 ARG c 217 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4621 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 4615 time to evaluate : 9.260 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: a 13 ASP cc_start: 0.5341 (p0) cc_final: 0.4805 (p0) REVERT: a 106 TYR cc_start: 0.8475 (t80) cc_final: 0.8089 (t80) REVERT: a 112 MET cc_start: 0.7999 (ttp) cc_final: 0.7165 (ttm) REVERT: a 117 LEU cc_start: 0.7494 (mm) cc_final: 0.6614 (mm) REVERT: a 156 LYS cc_start: 0.7146 (ttpt) cc_final: 0.5974 (ttpt) REVERT: a 246 VAL cc_start: 0.7061 (m) cc_final: 0.6116 (t) REVERT: b 96 SER cc_start: 0.8085 (m) cc_final: 0.7807 (m) REVERT: b 109 LEU cc_start: 0.8232 (mm) cc_final: 0.7690 (mm) REVERT: b 211 LEU cc_start: 0.7304 (mp) cc_final: 0.7017 (mp) REVERT: b 221 LEU cc_start: 0.8308 (tp) cc_final: 0.7988 (tp) REVERT: b 224 TYR cc_start: 0.7105 (p90) cc_final: 0.6226 (p90) REVERT: c 71 ASP cc_start: 0.7048 (t0) cc_final: 0.6766 (t0) REVERT: c 152 ASN cc_start: 0.6698 (p0) cc_final: 0.6452 (p0) REVERT: e 88 MET cc_start: 0.8406 (tpp) cc_final: 0.7687 (tpp) REVERT: e 114 GLN cc_start: 0.6246 (tp40) cc_final: 0.5503 (tp40) REVERT: e 117 CYS cc_start: 0.7545 (m) cc_final: 0.7027 (m) REVERT: e 134 MET cc_start: 0.6113 (mtp) cc_final: 0.5826 (mtm) REVERT: e 213 ASP cc_start: 0.3399 (t0) cc_final: 0.3029 (t0) REVERT: e 236 THR cc_start: 0.4765 (m) cc_final: 0.4401 (m) REVERT: e 239 LEU cc_start: 0.8333 (mt) cc_final: 0.7925 (mp) REVERT: f 82 ARG cc_start: 0.6634 (ttt180) cc_final: 0.5992 (ttt90) REVERT: f 88 LEU cc_start: 0.8035 (tp) cc_final: 0.7455 (tp) REVERT: f 91 GLN cc_start: 0.8050 (mp10) cc_final: 0.7734 (mp10) REVERT: f 110 HIS cc_start: 0.7227 (t-170) cc_final: 0.6065 (t-170) REVERT: f 140 SER cc_start: 0.8873 (m) cc_final: 0.8417 (m) REVERT: f 161 ILE cc_start: 0.6272 (pt) cc_final: 0.5790 (pt) REVERT: f 173 GLU cc_start: 0.7016 (mm-30) cc_final: 0.6764 (mm-30) REVERT: g 89 VAL cc_start: 0.8542 (t) cc_final: 0.7992 (t) REVERT: g 91 ARG cc_start: 0.7513 (tpt90) cc_final: 0.7252 (tpt90) REVERT: g 141 VAL cc_start: 0.7830 (t) cc_final: 0.7470 (t) REVERT: g 156 SER cc_start: 0.6333 (m) cc_final: 0.6080 (t) REVERT: g 236 LEU cc_start: 0.6403 (tp) cc_final: 0.6115 (tp) REVERT: h 68 VAL cc_start: 0.9034 (t) cc_final: 0.8789 (t) REVERT: h 96 TYR cc_start: 0.8058 (t80) cc_final: 0.7686 (t80) REVERT: h 147 CYS cc_start: 0.7031 (p) cc_final: 0.6280 (p) REVERT: h 161 VAL cc_start: 0.7852 (t) cc_final: 0.7603 (t) REVERT: h 174 TRP cc_start: 0.8333 (m100) cc_final: 0.7676 (m100) REVERT: h 193 GLU cc_start: 0.8140 (pp20) cc_final: 0.7681 (pp20) REVERT: i 60 CYS cc_start: 0.7141 (p) cc_final: 0.6875 (p) REVERT: i 65 ARG cc_start: 0.6952 (ptp-170) cc_final: 0.6677 (ptp-170) REVERT: i 80 ASP cc_start: 0.8674 (m-30) cc_final: 0.8402 (m-30) REVERT: i 110 GLN cc_start: 0.6541 (tp40) cc_final: 0.5528 (tp40) REVERT: i 113 LYS cc_start: 0.8374 (ttpt) cc_final: 0.7500 (ttpt) REVERT: i 117 PHE cc_start: 0.8027 (t80) cc_final: 0.7692 (t80) REVERT: i 119 TYR cc_start: 0.8331 (m-80) cc_final: 0.7907 (m-80) REVERT: i 164 MET cc_start: 0.7089 (tpp) cc_final: 0.6871 (tpp) REVERT: i 175 LEU cc_start: 0.7607 (mm) cc_final: 0.6424 (mm) REVERT: i 186 ASP cc_start: 0.6857 (m-30) cc_final: 0.6610 (m-30) REVERT: i 226 GLU cc_start: 0.7742 (tp30) cc_final: 0.7201 (tp30) REVERT: j 23 ILE cc_start: 0.8540 (tt) cc_final: 0.8205 (tt) REVERT: j 67 PHE cc_start: 0.7293 (m-10) cc_final: 0.7092 (m-80) REVERT: j 70 LYS cc_start: 0.8196 (ptpt) cc_final: 0.7918 (mttt) REVERT: j 127 ILE cc_start: 0.9116 (pt) cc_final: 0.8720 (pt) REVERT: j 168 SER cc_start: 0.8411 (p) cc_final: 0.8021 (p) REVERT: j 172 LEU cc_start: 0.8172 (mt) cc_final: 0.7780 (mt) REVERT: k 33 ASP cc_start: 0.8211 (t70) cc_final: 0.7545 (t0) REVERT: k 116 LEU cc_start: 0.7817 (tp) cc_final: 0.7308 (tp) REVERT: l 82 ARG cc_start: 0.7454 (mtp-110) cc_final: 0.7057 (mtm-85) REVERT: l 120 MET cc_start: 0.8099 (tpp) cc_final: 0.7728 (tpt) REVERT: l 176 ILE cc_start: 0.8526 (pt) cc_final: 0.8273 (pt) REVERT: l 179 TYR cc_start: 0.4598 (t80) cc_final: 0.4044 (t80) REVERT: l 198 LYS cc_start: 0.8257 (tptm) cc_final: 0.7792 (tttp) REVERT: l 223 LEU cc_start: 0.7541 (mt) cc_final: 0.6873 (tp) REVERT: l 231 LEU cc_start: 0.8877 (tp) cc_final: 0.8369 (tp) REVERT: l 265 ASN cc_start: 0.8336 (t0) cc_final: 0.8067 (t0) REVERT: m 27 ASP cc_start: 0.5910 (p0) cc_final: 0.5690 (p0) REVERT: m 68 ASP cc_start: 0.7595 (m-30) cc_final: 0.7114 (m-30) REVERT: m 74 LYS cc_start: 0.8226 (mttp) cc_final: 0.7825 (ttmm) REVERT: m 77 LYS cc_start: 0.8582 (mttm) cc_final: 0.8351 (mmtm) REVERT: m 153 LEU cc_start: 0.8526 (mp) cc_final: 0.8298 (mp) REVERT: m 161 GLN cc_start: 0.7698 (mp10) cc_final: 0.6505 (mp10) REVERT: m 168 TYR cc_start: 0.7258 (m-80) cc_final: 0.7036 (m-80) REVERT: m 188 VAL cc_start: 0.8385 (t) cc_final: 0.7982 (t) REVERT: m 200 THR cc_start: 0.8490 (m) cc_final: 0.8120 (m) REVERT: m 204 ILE cc_start: 0.9126 (pt) cc_final: 0.8901 (pt) REVERT: n 36 GLN cc_start: 0.8529 (tm-30) cc_final: 0.7564 (tm-30) REVERT: n 50 ASP cc_start: 0.6760 (p0) cc_final: 0.6140 (p0) REVERT: n 51 ASN cc_start: 0.6869 (m110) cc_final: 0.6663 (m110) REVERT: n 86 ILE cc_start: 0.8625 (pt) cc_final: 0.8278 (pt) REVERT: n 99 LEU cc_start: 0.8827 (mt) cc_final: 0.8567 (mt) REVERT: n 105 THR cc_start: 0.9224 (p) cc_final: 0.8682 (p) REVERT: n 134 TYR cc_start: 0.8222 (t80) cc_final: 0.7951 (t80) REVERT: n 138 SER cc_start: 0.8895 (m) cc_final: 0.8499 (t) REVERT: n 143 LEU cc_start: 0.8526 (mt) cc_final: 0.8306 (mt) REVERT: n 162 TYR cc_start: 0.8621 (t80) cc_final: 0.8276 (t80) REVERT: n 164 ASN cc_start: 0.8367 (p0) cc_final: 0.8113 (p0) REVERT: n 216 VAL cc_start: 0.8597 (t) cc_final: 0.8392 (t) REVERT: A 13 ASP cc_start: 0.8123 (p0) cc_final: 0.7901 (p0) REVERT: A 32 PHE cc_start: 0.8856 (m-80) cc_final: 0.8149 (m-80) REVERT: A 75 ILE cc_start: 0.9283 (mm) cc_final: 0.8821 (tp) REVERT: A 84 ASN cc_start: 0.8477 (m110) cc_final: 0.7692 (m110) REVERT: A 123 ASN cc_start: 0.8756 (m110) cc_final: 0.8349 (m110) REVERT: A 127 ILE cc_start: 0.8795 (tp) cc_final: 0.8581 (tt) REVERT: A 134 MET cc_start: 0.7148 (mpp) cc_final: 0.6793 (mpp) REVERT: A 245 LEU cc_start: 0.8511 (mt) cc_final: 0.8168 (mt) REVERT: B 33 THR cc_start: 0.9431 (m) cc_final: 0.9007 (t) REVERT: B 35 LEU cc_start: 0.8921 (pp) cc_final: 0.8707 (pp) REVERT: B 40 THR cc_start: 0.9065 (p) cc_final: 0.8432 (t) REVERT: B 159 TRP cc_start: 0.8095 (m100) cc_final: 0.7696 (m100) REVERT: B 208 THR cc_start: 0.8738 (p) cc_final: 0.8094 (t) REVERT: B 213 ILE cc_start: 0.9348 (pt) cc_final: 0.9144 (pt) REVERT: B 224 TYR cc_start: 0.8505 (p90) cc_final: 0.8063 (p90) REVERT: B 238 LEU cc_start: 0.8827 (mp) cc_final: 0.8620 (mp) REVERT: C 22 VAL cc_start: 0.8226 (t) cc_final: 0.7870 (t) REVERT: C 23 GLU cc_start: 0.6984 (mm-30) cc_final: 0.6773 (mm-30) REVERT: C 24 TYR cc_start: 0.8503 (m-10) cc_final: 0.8187 (m-80) REVERT: C 57 LEU cc_start: 0.7929 (tt) cc_final: 0.7556 (tt) REVERT: C 120 GLN cc_start: 0.7285 (tp-100) cc_final: 0.6816 (tp40) REVERT: C 135 PHE cc_start: 0.8095 (m-80) cc_final: 0.7705 (m-10) REVERT: C 149 TYR cc_start: 0.7486 (m-80) cc_final: 0.7139 (m-10) REVERT: C 175 LEU cc_start: 0.8510 (mt) cc_final: 0.8079 (mt) REVERT: C 179 ASP cc_start: 0.7446 (p0) cc_final: 0.7209 (p0) REVERT: C 226 TYR cc_start: 0.7660 (t80) cc_final: 0.6837 (t80) REVERT: C 227 GLN cc_start: 0.8678 (pt0) cc_final: 0.7968 (pp30) REVERT: C 228 LYS cc_start: 0.7749 (tttm) cc_final: 0.7477 (ttmt) REVERT: D 10 ILE cc_start: 0.8921 (mt) cc_final: 0.8720 (mt) REVERT: D 16 HIS cc_start: 0.8750 (m90) cc_final: 0.8380 (m-70) REVERT: D 32 CYS cc_start: 0.7684 (m) cc_final: 0.7407 (m) REVERT: D 37 LYS cc_start: 0.7591 (mtpt) cc_final: 0.7150 (ptmt) REVERT: D 101 GLU cc_start: 0.8240 (tt0) cc_final: 0.7807 (tm-30) REVERT: D 118 GLN cc_start: 0.7629 (tm-30) cc_final: 0.7082 (tm-30) REVERT: D 138 PHE cc_start: 0.9131 (m-80) cc_final: 0.8348 (m-10) REVERT: D 156 TYR cc_start: 0.8653 (p90) cc_final: 0.8253 (p90) REVERT: D 162 GLN cc_start: 0.8752 (tp40) cc_final: 0.7917 (tp40) REVERT: E 44 GLU cc_start: 0.7086 (mp0) cc_final: 0.6865 (mp0) REVERT: E 62 ASP cc_start: 0.8743 (p0) cc_final: 0.8233 (p0) REVERT: E 78 MET cc_start: 0.7945 (ptp) cc_final: 0.7623 (mtm) REVERT: E 98 THR cc_start: 0.8793 (p) cc_final: 0.8525 (t) REVERT: E 110 GLU cc_start: 0.7235 (tt0) cc_final: 0.6581 (tt0) REVERT: E 113 THR cc_start: 0.8269 (m) cc_final: 0.7921 (m) REVERT: E 117 CYS cc_start: 0.8397 (m) cc_final: 0.7953 (m) REVERT: E 143 LEU cc_start: 0.9004 (mt) cc_final: 0.8736 (mt) REVERT: E 193 LEU cc_start: 0.8289 (tt) cc_final: 0.7903 (tp) REVERT: E 208 MET cc_start: 0.8055 (tpt) cc_final: 0.7775 (tpp) REVERT: E 216 ASN cc_start: 0.9251 (p0) cc_final: 0.8952 (p0) REVERT: F 7 ASP cc_start: 0.8409 (p0) cc_final: 0.7442 (p0) REVERT: F 91 GLN cc_start: 0.8880 (mm-40) cc_final: 0.8586 (mm-40) REVERT: F 135 ILE cc_start: 0.9402 (pt) cc_final: 0.8944 (pt) REVERT: F 156 LEU cc_start: 0.8026 (mp) cc_final: 0.7631 (mp) REVERT: F 200 SER cc_start: 0.8218 (m) cc_final: 0.8003 (m) REVERT: F 233 TYR cc_start: 0.8759 (m-10) cc_final: 0.8229 (m-10) REVERT: G 9 ASP cc_start: 0.8503 (p0) cc_final: 0.8270 (p0) REVERT: G 28 VAL cc_start: 0.8885 (t) cc_final: 0.8615 (p) REVERT: G 60 VAL cc_start: 0.9059 (t) cc_final: 0.8616 (t) REVERT: G 89 VAL cc_start: 0.9415 (t) cc_final: 0.9196 (t) REVERT: G 93 ARG cc_start: 0.8693 (mtt180) cc_final: 0.8421 (mtt180) REVERT: G 118 GLN cc_start: 0.8877 (mm110) cc_final: 0.8365 (mm110) REVERT: G 138 PHE cc_start: 0.8722 (p90) cc_final: 0.8231 (p90) REVERT: G 151 LEU cc_start: 0.8186 (tp) cc_final: 0.7460 (tp) REVERT: G 207 ASN cc_start: 0.7982 (m-40) cc_final: 0.7613 (m-40) REVERT: G 214 LEU cc_start: 0.8339 (tp) cc_final: 0.7909 (tp) REVERT: G 219 CYS cc_start: 0.8438 (p) cc_final: 0.8231 (t) REVERT: 1 11 SER cc_start: 0.8316 (p) cc_final: 0.7838 (p) REVERT: 1 61 THR cc_start: 0.8584 (p) cc_final: 0.8357 (p) REVERT: 1 92 LYS cc_start: 0.8850 (ttmt) cc_final: 0.8286 (ttpp) REVERT: 1 93 GLU cc_start: 0.8283 (tm-30) cc_final: 0.8007 (tp30) REVERT: 1 94 LEU cc_start: 0.9686 (mm) cc_final: 0.9470 (mm) REVERT: 1 154 ASN cc_start: 0.7482 (m110) cc_final: 0.7153 (m-40) REVERT: 1 172 ILE cc_start: 0.9700 (mm) cc_final: 0.9499 (mm) REVERT: 2 128 ILE cc_start: 0.9375 (mm) cc_final: 0.9091 (mm) REVERT: 2 137 SER cc_start: 0.8933 (p) cc_final: 0.8712 (p) REVERT: 2 154 LEU cc_start: 0.9161 (mt) cc_final: 0.8712 (mt) REVERT: 2 188 ILE cc_start: 0.8985 (mm) cc_final: 0.8727 (mm) REVERT: 2 209 ILE cc_start: 0.9172 (mt) cc_final: 0.8912 (mt) REVERT: 3 66 MET cc_start: 0.8558 (tmm) cc_final: 0.8263 (tmm) REVERT: 3 125 ASP cc_start: 0.8970 (p0) cc_final: 0.8725 (p0) REVERT: 3 166 THR cc_start: 0.8858 (p) cc_final: 0.8198 (p) REVERT: 3 172 LEU cc_start: 0.8637 (mt) cc_final: 0.8401 (mt) REVERT: 4 46 PHE cc_start: 0.8893 (p90) cc_final: 0.8508 (p90) REVERT: 4 53 THR cc_start: 0.8787 (p) cc_final: 0.7963 (p) REVERT: 4 73 TYR cc_start: 0.7340 (t80) cc_final: 0.7127 (t80) REVERT: 4 74 GLU cc_start: 0.8412 (tt0) cc_final: 0.7772 (tt0) REVERT: 4 101 ASN cc_start: 0.8805 (p0) cc_final: 0.8427 (p0) REVERT: 4 103 LEU cc_start: 0.8799 (mt) cc_final: 0.8521 (mt) REVERT: 5 79 LEU cc_start: 0.7451 (pt) cc_final: 0.7238 (pt) REVERT: 5 83 PHE cc_start: 0.8457 (p90) cc_final: 0.8135 (p90) REVERT: 5 92 ASP cc_start: 0.8934 (p0) cc_final: 0.8721 (p0) REVERT: 5 112 ILE cc_start: 0.9213 (mt) cc_final: 0.8992 (mt) REVERT: 5 126 ASP cc_start: 0.8025 (m-30) cc_final: 0.7668 (m-30) REVERT: 5 134 LEU cc_start: 0.8991 (tp) cc_final: 0.8777 (tp) REVERT: 5 146 LYS cc_start: 0.8251 (mtpt) cc_final: 0.6900 (mtmt) REVERT: 5 156 LYS cc_start: 0.9116 (tttp) cc_final: 0.8377 (tptm) REVERT: 5 160 ASN cc_start: 0.9020 (m110) cc_final: 0.8484 (m-40) REVERT: 5 271 LEU cc_start: 0.7576 (tt) cc_final: 0.7193 (tt) REVERT: 6 21 LEU cc_start: 0.9488 (tp) cc_final: 0.9267 (tp) REVERT: 6 35 THR cc_start: 0.8870 (p) cc_final: 0.8347 (t) REVERT: 6 80 VAL cc_start: 0.9183 (t) cc_final: 0.8944 (p) REVERT: 6 82 TRP cc_start: 0.8556 (m100) cc_final: 0.7596 (m100) REVERT: 6 88 ASN cc_start: 0.8077 (p0) cc_final: 0.7641 (p0) REVERT: 6 119 ILE cc_start: 0.9134 (pt) cc_final: 0.8830 (pt) REVERT: 6 122 LEU cc_start: 0.9076 (mt) cc_final: 0.8731 (mt) REVERT: 7 165 LEU cc_start: 0.9589 (pt) cc_final: 0.9365 (pt) REVERT: 7 188 LEU cc_start: 0.8991 (mt) cc_final: 0.8716 (mt) REVERT: 7 195 GLU cc_start: 0.7676 (tp30) cc_final: 0.7335 (tp30) REVERT: 7 198 ILE cc_start: 0.8946 (mt) cc_final: 0.8451 (mt) REVERT: 7 208 GLU cc_start: 0.6757 (tm-30) cc_final: 0.6465 (tm-30) REVERT: 7 210 ILE cc_start: 0.8807 (mm) cc_final: 0.8521 (tp) REVERT: 7 217 LEU cc_start: 0.8770 (mt) cc_final: 0.8569 (mt) REVERT: V 56 GLU cc_start: 0.5692 (mp0) cc_final: 0.5305 (mp0) REVERT: V 108 TYR cc_start: 0.7585 (p90) cc_final: 0.7370 (p90) REVERT: V 116 CYS cc_start: 0.8910 (m) cc_final: 0.8544 (t) REVERT: V 198 SER cc_start: 0.8619 (t) cc_final: 0.7890 (t) REVERT: V 210 THR cc_start: 0.6985 (p) cc_final: 0.6755 (p) REVERT: V 297 THR cc_start: 0.8238 (m) cc_final: 0.8035 (m) REVERT: T 43 ASP cc_start: 0.3951 (t0) cc_final: 0.2927 (t0) REVERT: T 52 LEU cc_start: 0.6890 (mm) cc_final: 0.6612 (mm) REVERT: T 54 ASP cc_start: 0.5072 (t0) cc_final: 0.4526 (t70) REVERT: T 55 LEU cc_start: 0.8013 (tp) cc_final: 0.6963 (tp) REVERT: T 78 PHE cc_start: 0.3977 (t80) cc_final: 0.3609 (t80) REVERT: T 88 TYR cc_start: 0.3431 (m-80) cc_final: 0.2512 (m-80) REVERT: T 108 LEU cc_start: 0.4520 (mm) cc_final: 0.4302 (mm) REVERT: T 211 PHE cc_start: 0.3307 (m-10) cc_final: 0.3052 (m-10) REVERT: Z 293 MET cc_start: 0.5556 (pmm) cc_final: 0.4851 (pmm) REVERT: Z 306 MET cc_start: 0.3762 (mmt) cc_final: 0.2941 (mmt) REVERT: Z 765 MET cc_start: 0.6193 (mpp) cc_final: 0.5823 (mpp) REVERT: Z 881 ILE cc_start: 0.6827 (mt) cc_final: 0.6478 (mt) REVERT: N 303 LEU cc_start: 0.7543 (pp) cc_final: 0.7243 (pp) REVERT: N 427 ILE cc_start: 0.8115 (pt) cc_final: 0.7670 (pt) REVERT: N 485 MET cc_start: 0.4085 (tpp) cc_final: 0.3829 (tpp) REVERT: N 554 THR cc_start: 0.8177 (m) cc_final: 0.7949 (m) REVERT: N 572 LEU cc_start: 0.8470 (mt) cc_final: 0.8069 (mt) REVERT: N 589 ILE cc_start: 0.8500 (mt) cc_final: 0.8295 (mt) REVERT: S 151 GLU cc_start: 0.5916 (tm-30) cc_final: 0.4940 (mm-30) REVERT: S 152 LEU cc_start: 0.6554 (mt) cc_final: 0.5513 (mt) REVERT: S 186 TYR cc_start: 0.1510 (m-80) cc_final: 0.1263 (m-80) REVERT: S 213 THR cc_start: 0.7363 (p) cc_final: 0.6714 (p) REVERT: S 214 MET cc_start: 0.7017 (tpp) cc_final: 0.6667 (tpp) REVERT: S 354 LEU cc_start: 0.8022 (mt) cc_final: 0.7133 (tp) REVERT: S 372 LEU cc_start: 0.6299 (mm) cc_final: 0.5716 (mm) REVERT: S 421 TYR cc_start: 0.5270 (m-80) cc_final: 0.5026 (m-80) REVERT: S 463 GLU cc_start: 0.7540 (mp0) cc_final: 0.6850 (mp0) REVERT: P 71 LYS cc_start: 0.7060 (pttm) cc_final: 0.6662 (pttm) REVERT: P 240 TYR cc_start: 0.5706 (m-10) cc_final: 0.5279 (m-10) REVERT: P 282 HIS cc_start: 0.6804 (m-70) cc_final: 0.6348 (m90) REVERT: P 313 ILE cc_start: 0.8559 (mp) cc_final: 0.8050 (tt) REVERT: P 433 ILE cc_start: 0.8171 (mm) cc_final: 0.7784 (mm) REVERT: P 434 THR cc_start: 0.8900 (p) cc_final: 0.8583 (t) REVERT: Q 85 MET cc_start: 0.0052 (tmm) cc_final: -0.1218 (tpt) REVERT: Q 247 HIS cc_start: 0.6944 (OUTLIER) cc_final: 0.6001 (t70) REVERT: Q 262 LEU cc_start: 0.7301 (tp) cc_final: 0.7091 (tp) REVERT: Q 306 TYR cc_start: 0.7166 (t80) cc_final: 0.6729 (t80) REVERT: Q 350 ILE cc_start: 0.8391 (pt) cc_final: 0.7951 (pt) REVERT: R 172 LEU cc_start: 0.8197 (mt) cc_final: 0.7855 (mt) REVERT: R 177 LEU cc_start: 0.7488 (mt) cc_final: 0.7085 (mt) REVERT: R 189 GLU cc_start: 0.7464 (pt0) cc_final: 0.6870 (tm-30) REVERT: R 204 TRP cc_start: 0.5153 (t-100) cc_final: 0.4650 (t-100) REVERT: R 235 LEU cc_start: 0.8514 (mt) cc_final: 0.8297 (mt) REVERT: R 256 THR cc_start: 0.8699 (p) cc_final: 0.8083 (t) REVERT: R 266 LEU cc_start: 0.7720 (tp) cc_final: 0.7497 (tp) REVERT: R 310 GLU cc_start: 0.6597 (mm-30) cc_final: 0.6303 (mm-30) REVERT: R 333 MET cc_start: 0.7337 (mmm) cc_final: 0.6997 (mmt) REVERT: R 341 LEU cc_start: 0.8726 (tt) cc_final: 0.8493 (tt) REVERT: R 350 LEU cc_start: 0.7753 (pt) cc_final: 0.7288 (pp) REVERT: R 403 LEU cc_start: 0.8353 (tp) cc_final: 0.8146 (tp) REVERT: U 77 ASN cc_start: 0.8336 (t0) cc_final: 0.7983 (t0) REVERT: U 105 LYS cc_start: 0.8218 (ttpt) cc_final: 0.7193 (ttpt) REVERT: U 215 ILE cc_start: 0.7424 (mt) cc_final: 0.6920 (tt) REVERT: U 229 LEU cc_start: 0.8304 (pp) cc_final: 0.7702 (tp) REVERT: U 244 ASP cc_start: 0.6855 (p0) cc_final: 0.6222 (p0) REVERT: U 257 ILE cc_start: 0.8271 (mm) cc_final: 0.8058 (mm) REVERT: U 259 ASN cc_start: 0.7197 (t0) cc_final: 0.6314 (t0) REVERT: U 260 ASN cc_start: 0.7927 (p0) cc_final: 0.6933 (p0) REVERT: O 126 ILE cc_start: 0.5189 (pt) cc_final: 0.4752 (pt) REVERT: O 198 THR cc_start: 0.7247 (p) cc_final: 0.6699 (t) REVERT: O 226 LYS cc_start: 0.6669 (ptmm) cc_final: 0.6143 (mptt) REVERT: O 329 MET cc_start: 0.7350 (pmm) cc_final: 0.6863 (pmm) REVERT: H 176 VAL cc_start: 0.6620 (m) cc_final: 0.5964 (m) REVERT: H 295 PHE cc_start: 0.7682 (t80) cc_final: 0.7104 (t80) REVERT: H 334 LEU cc_start: 0.8041 (tp) cc_final: 0.7725 (tp) REVERT: H 431 ILE cc_start: 0.8865 (mp) cc_final: 0.8625 (mp) REVERT: H 447 VAL cc_start: 0.9106 (t) cc_final: 0.8824 (t) REVERT: H 464 MET cc_start: 0.5409 (mmm) cc_final: 0.4150 (mmm) REVERT: I 190 GLN cc_start: 0.8615 (pm20) cc_final: 0.7942 (pm20) REVERT: I 312 GLN cc_start: 0.6725 (mt0) cc_final: 0.6444 (mt0) REVERT: K 61 LEU cc_start: 0.7817 (tt) cc_final: 0.7479 (tt) REVERT: K 64 GLN cc_start: 0.8446 (mt0) cc_final: 0.7948 (mt0) REVERT: K 65 GLU cc_start: 0.6214 (tt0) cc_final: 0.5865 (tt0) REVERT: K 71 GLU cc_start: 0.6912 (mt-10) cc_final: 0.6195 (mm-30) REVERT: K 126 LEU cc_start: 0.7009 (tp) cc_final: 0.6715 (tp) REVERT: K 164 ASN cc_start: 0.8590 (p0) cc_final: 0.8067 (p0) REVERT: K 219 LYS cc_start: 0.7904 (mtmt) cc_final: 0.7007 (mtmt) REVERT: K 270 PHE cc_start: 0.8822 (t80) cc_final: 0.8070 (t80) REVERT: K 318 THR cc_start: 0.8069 (m) cc_final: 0.7813 (m) REVERT: K 386 ILE cc_start: 0.7983 (mm) cc_final: 0.7556 (mm) REVERT: L 155 ILE cc_start: 0.8289 (mm) cc_final: 0.7942 (mt) REVERT: L 198 GLU cc_start: 0.7180 (pp20) cc_final: 0.6634 (pp20) REVERT: L 244 ILE cc_start: 0.6633 (mp) cc_final: 0.6399 (pt) REVERT: L 266 MET cc_start: 0.5829 (ppp) cc_final: 0.5528 (ppp) REVERT: L 278 ILE cc_start: 0.7028 (mt) cc_final: 0.6637 (mt) REVERT: M 189 GLN cc_start: 0.6895 (mm-40) cc_final: 0.6432 (mm-40) REVERT: M 205 ASP cc_start: 0.7329 (t70) cc_final: 0.7107 (t70) REVERT: M 228 LYS cc_start: 0.7339 (mtmm) cc_final: 0.6845 (mtmt) REVERT: M 373 ASP cc_start: 0.7986 (p0) cc_final: 0.7426 (p0) REVERT: M 401 ILE cc_start: 0.8064 (tp) cc_final: 0.7842 (tp) REVERT: M 425 ARG cc_start: 0.8302 (ptp90) cc_final: 0.8092 (ttp-170) REVERT: J 28 GLN cc_start: 0.7939 (mp10) cc_final: 0.7516 (mp10) REVERT: J 47 GLN cc_start: 0.7891 (mt0) cc_final: 0.7459 (mt0) REVERT: J 79 VAL cc_start: 0.4230 (m) cc_final: 0.3553 (t) REVERT: J 149 MET cc_start: 0.7309 (mpp) cc_final: 0.6515 (mmt) REVERT: J 246 PHE cc_start: 0.8503 (t80) cc_final: 0.8065 (t80) outliers start: 6 outliers final: 2 residues processed: 4616 average time/residue: 0.9618 time to fit residues: 7809.2241 Evaluate side-chains 3977 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3974 time to evaluate : 9.018 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 1236 optimal weight: 6.9990 chunk 815 optimal weight: 20.0000 chunk 1312 optimal weight: 7.9990 chunk 801 optimal weight: 6.9990 chunk 622 optimal weight: 4.9990 chunk 912 optimal weight: 30.0000 chunk 1376 optimal weight: 1.9990 chunk 1267 optimal weight: 0.9990 chunk 1096 optimal weight: 10.0000 chunk 113 optimal weight: 7.9990 chunk 846 optimal weight: 0.8980 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 240 ASN b 94 HIS ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 31 HIS ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 79 ASN ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 206 GLN ** f 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 HIS ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 8 ASN ** j 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 101 ASN ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 44 ASN m 143 GLN ** m 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 35 GLN n 153 GLN ** n 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 123 ASN ** A 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 240 ASN ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 103 ASN ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 152 ASN ** C 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 55 GLN ** D 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 GLN ** F 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 23 GLN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 113 ASN ** 4 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 166 GLN 5 251 ASN ** 6 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 379 GLN Z 380 ASN ** Z 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 823 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 829 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 833 GLN ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 231 ASN ** N 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 613 HIS ** N 716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 772 GLN ** S 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 459 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 334 ASN P 337 HIS ** P 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN ** R 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 173 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 193 GLN ** U 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 256 ASN ** O 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 182 ASN ** H 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 ASN ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 106 ASN K 194 GLN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 419 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6574 moved from start: 0.8868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 112444 Z= 0.347 Angle : 0.788 15.736 151958 Z= 0.411 Chirality : 0.047 0.411 17231 Planarity : 0.005 0.128 19602 Dihedral : 6.553 157.521 15364 Min Nonbonded Distance : 1.793 Molprobity Statistics. All-atom Clashscore : 21.93 Ramachandran Plot: Outliers : 0.23 % Allowed : 5.65 % Favored : 94.12 % Rotamer: Outliers : 0.04 % Allowed : 0.46 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -0.70 (0.07), residues: 13936 helix: 0.37 (0.06), residues: 6668 sheet: -0.36 (0.11), residues: 2045 loop : -1.53 (0.08), residues: 5223 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP O 373 HIS 0.020 0.002 HIS P 282 PHE 0.053 0.003 PHE T 82 TYR 0.069 0.003 TYR m 225 ARG 0.014 0.001 ARG U 24 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27872 Ramachandran restraints generated. 13936 Oldfield, 0 Emsley, 13936 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4553 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 4548 time to evaluate : 9.232 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: a 13 ASP cc_start: 0.5349 (p0) cc_final: 0.5080 (p0) REVERT: a 112 MET cc_start: 0.8106 (ttp) cc_final: 0.7290 (ttm) REVERT: a 117 LEU cc_start: 0.7449 (mm) cc_final: 0.6006 (mm) REVERT: a 140 ILE cc_start: 0.5512 (pt) cc_final: 0.5284 (pt) REVERT: a 156 LYS cc_start: 0.7279 (ttpt) cc_final: 0.6239 (ttpt) REVERT: a 158 ASP cc_start: 0.6487 (t70) cc_final: 0.6220 (t70) REVERT: a 229 THR cc_start: 0.6440 (m) cc_final: 0.6142 (m) REVERT: b 96 SER cc_start: 0.8358 (m) cc_final: 0.7494 (t) REVERT: b 109 LEU cc_start: 0.8377 (mm) cc_final: 0.7697 (mm) REVERT: b 221 LEU cc_start: 0.8443 (tp) cc_final: 0.8061 (tp) REVERT: b 224 TYR cc_start: 0.7272 (p90) cc_final: 0.6581 (p90) REVERT: b 230 ASP cc_start: 0.5869 (p0) cc_final: 0.5241 (p0) REVERT: c 44 ILE cc_start: 0.7180 (mp) cc_final: 0.6977 (mp) REVERT: e 88 MET cc_start: 0.8452 (tpp) cc_final: 0.7777 (tpp) REVERT: e 91 HIS cc_start: 0.6786 (t-170) cc_final: 0.6478 (t-170) REVERT: e 114 GLN cc_start: 0.6366 (tp40) cc_final: 0.5549 (tp40) REVERT: e 117 CYS cc_start: 0.7797 (m) cc_final: 0.7231 (t) REVERT: e 134 MET cc_start: 0.6383 (mtp) cc_final: 0.6040 (mtm) REVERT: e 236 THR cc_start: 0.4821 (m) cc_final: 0.4452 (m) REVERT: e 239 LEU cc_start: 0.8398 (mt) cc_final: 0.7984 (mp) REVERT: f 82 ARG cc_start: 0.6642 (ttt180) cc_final: 0.6166 (ttt90) REVERT: f 88 LEU cc_start: 0.7923 (tp) cc_final: 0.7355 (tp) REVERT: f 91 GLN cc_start: 0.8100 (mp10) cc_final: 0.7713 (mp10) REVERT: f 110 HIS cc_start: 0.6738 (t-170) cc_final: 0.6517 (t-170) REVERT: f 138 ASP cc_start: 0.8249 (p0) cc_final: 0.7916 (p0) REVERT: f 140 SER cc_start: 0.8842 (m) cc_final: 0.8259 (p) REVERT: f 161 ILE cc_start: 0.6234 (pt) cc_final: 0.5901 (pt) REVERT: f 173 GLU cc_start: 0.6867 (mm-30) cc_final: 0.6553 (mm-30) REVERT: g 118 GLN cc_start: 0.8101 (mp-120) cc_final: 0.7719 (mm-40) REVERT: g 156 SER cc_start: 0.6598 (m) cc_final: 0.5774 (m) REVERT: g 236 LEU cc_start: 0.5971 (tp) cc_final: 0.5762 (tp) REVERT: h 68 VAL cc_start: 0.9108 (t) cc_final: 0.8660 (t) REVERT: h 73 GLU cc_start: 0.7587 (mm-30) cc_final: 0.7117 (mm-30) REVERT: h 92 LYS cc_start: 0.8210 (ptmm) cc_final: 0.7810 (tmmt) REVERT: h 96 TYR cc_start: 0.8143 (t80) cc_final: 0.7843 (t80) REVERT: h 147 CYS cc_start: 0.7173 (p) cc_final: 0.6496 (p) REVERT: h 161 VAL cc_start: 0.7935 (t) cc_final: 0.7706 (t) REVERT: i 80 ASP cc_start: 0.8796 (m-30) cc_final: 0.8571 (m-30) REVERT: i 117 PHE cc_start: 0.8160 (t80) cc_final: 0.7850 (t80) REVERT: i 119 TYR cc_start: 0.8373 (m-80) cc_final: 0.7976 (m-80) REVERT: i 179 GLU cc_start: 0.7947 (pt0) cc_final: 0.7746 (pt0) REVERT: i 186 ASP cc_start: 0.6956 (m-30) cc_final: 0.6745 (m-30) REVERT: j 23 ILE cc_start: 0.8614 (tt) cc_final: 0.8298 (tt) REVERT: j 43 ILE cc_start: 0.8470 (mm) cc_final: 0.8198 (mm) REVERT: j 103 TYR cc_start: 0.7009 (m-10) cc_final: 0.6735 (m-10) REVERT: j 126 LEU cc_start: 0.7505 (mt) cc_final: 0.7274 (mt) REVERT: j 127 ILE cc_start: 0.9091 (pt) cc_final: 0.8824 (pt) REVERT: j 136 PHE cc_start: 0.8011 (p90) cc_final: 0.7804 (p90) REVERT: j 151 GLU cc_start: 0.6940 (tm-30) cc_final: 0.6629 (tm-30) REVERT: j 166 THR cc_start: 0.6347 (m) cc_final: 0.5937 (m) REVERT: k 33 ASP cc_start: 0.8102 (t70) cc_final: 0.7648 (t0) REVERT: k 101 ASN cc_start: 0.8045 (OUTLIER) cc_final: 0.7774 (p0) REVERT: k 116 LEU cc_start: 0.7887 (tp) cc_final: 0.7341 (tp) REVERT: l 82 ARG cc_start: 0.7429 (mtp-110) cc_final: 0.7062 (mtm-85) REVERT: l 120 MET cc_start: 0.8107 (tpp) cc_final: 0.7776 (tpp) REVERT: l 179 TYR cc_start: 0.4435 (t80) cc_final: 0.4111 (t80) REVERT: l 198 LYS cc_start: 0.8141 (tptm) cc_final: 0.7708 (tttp) REVERT: l 223 LEU cc_start: 0.7747 (mt) cc_final: 0.7055 (tp) REVERT: l 231 LEU cc_start: 0.8886 (tp) cc_final: 0.8418 (tp) REVERT: l 236 ILE cc_start: 0.8072 (mm) cc_final: 0.7869 (mm) REVERT: l 265 ASN cc_start: 0.8536 (t0) cc_final: 0.8292 (t0) REVERT: m 27 ASP cc_start: 0.6127 (p0) cc_final: 0.5914 (p0) REVERT: m 68 ASP cc_start: 0.7375 (m-30) cc_final: 0.6938 (m-30) REVERT: m 74 LYS cc_start: 0.8288 (mttp) cc_final: 0.7883 (ttmm) REVERT: m 77 LYS cc_start: 0.8637 (mttm) cc_final: 0.7882 (mmtm) REVERT: m 157 PHE cc_start: 0.8091 (t80) cc_final: 0.7838 (t80) REVERT: m 168 TYR cc_start: 0.7526 (m-80) cc_final: 0.7244 (m-10) REVERT: m 188 VAL cc_start: 0.8411 (t) cc_final: 0.7989 (t) REVERT: m 200 THR cc_start: 0.8439 (m) cc_final: 0.8057 (m) REVERT: n 36 GLN cc_start: 0.8540 (tm-30) cc_final: 0.8160 (tm-30) REVERT: n 50 ASP cc_start: 0.6683 (p0) cc_final: 0.6076 (p0) REVERT: n 51 ASN cc_start: 0.7023 (m110) cc_final: 0.6774 (m110) REVERT: n 58 ASP cc_start: 0.8364 (p0) cc_final: 0.8116 (p0) REVERT: n 76 ILE cc_start: 0.9031 (mm) cc_final: 0.8442 (mt) REVERT: n 86 ILE cc_start: 0.8644 (pt) cc_final: 0.8096 (pt) REVERT: n 92 ASP cc_start: 0.7222 (m-30) cc_final: 0.6797 (m-30) REVERT: n 105 THR cc_start: 0.9243 (p) cc_final: 0.8944 (p) REVERT: n 134 TYR cc_start: 0.8106 (t80) cc_final: 0.7483 (t80) REVERT: n 138 SER cc_start: 0.8925 (m) cc_final: 0.8548 (t) REVERT: n 159 PHE cc_start: 0.8745 (t80) cc_final: 0.8327 (t80) REVERT: n 162 TYR cc_start: 0.8708 (t80) cc_final: 0.8219 (t80) REVERT: n 164 ASN cc_start: 0.8387 (p0) cc_final: 0.8068 (p0) REVERT: A 15 HIS cc_start: 0.7791 (m-70) cc_final: 0.7383 (m-70) REVERT: A 32 PHE cc_start: 0.8898 (m-80) cc_final: 0.8068 (m-80) REVERT: A 75 ILE cc_start: 0.9274 (mm) cc_final: 0.8780 (tp) REVERT: A 123 ASN cc_start: 0.8988 (m-40) cc_final: 0.8482 (m110) REVERT: A 127 ILE cc_start: 0.8878 (tp) cc_final: 0.8663 (tt) REVERT: A 134 MET cc_start: 0.7324 (mpp) cc_final: 0.7010 (mpp) REVERT: A 156 LYS cc_start: 0.9206 (ptpt) cc_final: 0.8396 (mtmt) REVERT: A 195 ASN cc_start: 0.7455 (t0) cc_final: 0.7201 (t0) REVERT: A 230 LYS cc_start: 0.7583 (ttpt) cc_final: 0.7349 (ttpt) REVERT: B 33 THR cc_start: 0.9412 (m) cc_final: 0.9058 (t) REVERT: B 40 THR cc_start: 0.9088 (p) cc_final: 0.8443 (t) REVERT: B 159 TRP cc_start: 0.8176 (m100) cc_final: 0.7868 (m100) REVERT: B 177 LYS cc_start: 0.6980 (tptt) cc_final: 0.6346 (tptp) REVERT: B 208 THR cc_start: 0.8860 (p) cc_final: 0.8174 (t) REVERT: B 238 LEU cc_start: 0.9033 (mp) cc_final: 0.8770 (mp) REVERT: C 22 VAL cc_start: 0.8317 (t) cc_final: 0.8011 (t) REVERT: C 24 TYR cc_start: 0.8482 (m-10) cc_final: 0.8126 (m-80) REVERT: C 135 PHE cc_start: 0.8158 (m-80) cc_final: 0.7762 (m-10) REVERT: C 149 TYR cc_start: 0.7422 (m-80) cc_final: 0.7197 (m-10) REVERT: C 175 LEU cc_start: 0.8481 (mt) cc_final: 0.8196 (mt) REVERT: C 179 ASP cc_start: 0.7710 (p0) cc_final: 0.7368 (p0) REVERT: C 226 TYR cc_start: 0.7683 (t80) cc_final: 0.6917 (t80) REVERT: C 227 GLN cc_start: 0.8656 (pt0) cc_final: 0.8012 (pp30) REVERT: C 228 LYS cc_start: 0.7690 (tttm) cc_final: 0.7414 (ttmt) REVERT: D 16 HIS cc_start: 0.8790 (m90) cc_final: 0.8377 (m-70) REVERT: D 20 VAL cc_start: 0.8958 (t) cc_final: 0.8624 (t) REVERT: D 37 LYS cc_start: 0.8092 (mtpt) cc_final: 0.7496 (ptmt) REVERT: D 101 GLU cc_start: 0.8282 (tt0) cc_final: 0.7870 (tm-30) REVERT: D 102 ASP cc_start: 0.8676 (t0) cc_final: 0.8470 (t0) REVERT: D 118 GLN cc_start: 0.7701 (tm-30) cc_final: 0.7029 (tm-30) REVERT: D 138 PHE cc_start: 0.9169 (m-80) cc_final: 0.8359 (m-10) REVERT: D 150 THR cc_start: 0.7977 (t) cc_final: 0.7546 (t) REVERT: D 156 TYR cc_start: 0.8706 (p90) cc_final: 0.8254 (p90) REVERT: E 62 ASP cc_start: 0.8721 (p0) cc_final: 0.8004 (p0) REVERT: E 78 MET cc_start: 0.8126 (ptp) cc_final: 0.7754 (mtm) REVERT: E 98 THR cc_start: 0.8938 (p) cc_final: 0.8566 (t) REVERT: E 113 THR cc_start: 0.8321 (m) cc_final: 0.7956 (m) REVERT: E 117 CYS cc_start: 0.8448 (m) cc_final: 0.8104 (m) REVERT: E 143 LEU cc_start: 0.9045 (mt) cc_final: 0.8724 (mt) REVERT: E 193 LEU cc_start: 0.8506 (tt) cc_final: 0.7983 (tt) REVERT: E 204 LEU cc_start: 0.8244 (tp) cc_final: 0.8016 (tp) REVERT: E 206 GLN cc_start: 0.8457 (mt0) cc_final: 0.8115 (mt0) REVERT: E 216 ASN cc_start: 0.9020 (p0) cc_final: 0.8674 (p0) REVERT: F 7 ASP cc_start: 0.8247 (p0) cc_final: 0.6699 (p0) REVERT: F 57 SER cc_start: 0.8685 (t) cc_final: 0.8387 (t) REVERT: F 135 ILE cc_start: 0.9394 (pt) cc_final: 0.8957 (pt) REVERT: F 147 PHE cc_start: 0.8221 (t80) cc_final: 0.7862 (t80) REVERT: F 156 LEU cc_start: 0.8055 (mp) cc_final: 0.7738 (mp) REVERT: F 176 LEU cc_start: 0.7827 (tp) cc_final: 0.7573 (tp) REVERT: F 200 SER cc_start: 0.8260 (m) cc_final: 0.7994 (m) REVERT: F 233 TYR cc_start: 0.8732 (m-10) cc_final: 0.8254 (m-10) REVERT: G 9 ASP cc_start: 0.8556 (p0) cc_final: 0.8263 (p0) REVERT: G 58 LEU cc_start: 0.8433 (mp) cc_final: 0.8184 (mp) REVERT: G 60 VAL cc_start: 0.9096 (t) cc_final: 0.8704 (t) REVERT: G 118 GLN cc_start: 0.8975 (mm110) cc_final: 0.8493 (mm110) REVERT: G 138 PHE cc_start: 0.8664 (p90) cc_final: 0.8254 (p90) REVERT: G 207 ASN cc_start: 0.8134 (m-40) cc_final: 0.7665 (m-40) REVERT: G 214 LEU cc_start: 0.8401 (tp) cc_final: 0.7972 (tp) REVERT: G 219 CYS cc_start: 0.8560 (p) cc_final: 0.8252 (t) REVERT: 1 11 SER cc_start: 0.8246 (p) cc_final: 0.7809 (p) REVERT: 1 19 ASP cc_start: 0.7733 (m-30) cc_final: 0.7482 (t0) REVERT: 1 26 ASP cc_start: 0.8356 (p0) cc_final: 0.8132 (p0) REVERT: 1 92 LYS cc_start: 0.8921 (ttmt) cc_final: 0.8417 (ttpp) REVERT: 1 93 GLU cc_start: 0.8396 (tm-30) cc_final: 0.8185 (tp30) REVERT: 1 154 ASN cc_start: 0.7395 (m110) cc_final: 0.7164 (m-40) REVERT: 1 155 MET cc_start: 0.6120 (mmm) cc_final: 0.5734 (mmm) REVERT: 1 172 ILE cc_start: 0.9642 (mm) cc_final: 0.9372 (mm) REVERT: 2 62 LYS cc_start: 0.9049 (mmtm) cc_final: 0.8596 (mmmm) REVERT: 2 128 ILE cc_start: 0.9402 (mm) cc_final: 0.9098 (mm) REVERT: 2 154 LEU cc_start: 0.9209 (mt) cc_final: 0.8780 (mt) REVERT: 2 185 SER cc_start: 0.7063 (p) cc_final: 0.6834 (p) REVERT: 2 188 ILE cc_start: 0.9160 (mm) cc_final: 0.8848 (mm) REVERT: 2 209 ILE cc_start: 0.9308 (mt) cc_final: 0.8895 (mt) REVERT: 3 91 VAL cc_start: 0.9100 (t) cc_final: 0.8895 (t) REVERT: 3 125 ASP cc_start: 0.9018 (p0) cc_final: 0.8741 (p0) REVERT: 3 166 THR cc_start: 0.8728 (p) cc_final: 0.8036 (p) REVERT: 4 46 PHE cc_start: 0.8885 (p90) cc_final: 0.8218 (p90) REVERT: 4 53 THR cc_start: 0.8901 (p) cc_final: 0.7785 (p) REVERT: 4 73 TYR cc_start: 0.7460 (t80) cc_final: 0.7010 (t80) REVERT: 4 101 ASN cc_start: 0.8887 (p0) cc_final: 0.8522 (p0) REVERT: 4 103 LEU cc_start: 0.8824 (mt) cc_final: 0.8539 (mt) REVERT: 4 169 GLU cc_start: 0.6823 (tp30) cc_final: 0.6595 (tp30) REVERT: 5 79 LEU cc_start: 0.7449 (pt) cc_final: 0.6971 (pt) REVERT: 5 83 PHE cc_start: 0.8469 (p90) cc_final: 0.8057 (p90) REVERT: 5 88 ILE cc_start: 0.8711 (mm) cc_final: 0.8491 (mm) REVERT: 5 112 ILE cc_start: 0.9252 (mt) cc_final: 0.8979 (mt) REVERT: 5 126 ASP cc_start: 0.8102 (m-30) cc_final: 0.7483 (m-30) REVERT: 5 134 LEU cc_start: 0.9053 (tp) cc_final: 0.8607 (tp) REVERT: 5 146 LYS cc_start: 0.8375 (mtpt) cc_final: 0.7037 (mtpt) REVERT: 5 160 ASN cc_start: 0.9009 (m110) cc_final: 0.8427 (m-40) REVERT: 5 181 ARG cc_start: 0.7783 (tmm-80) cc_final: 0.7583 (tmm-80) REVERT: 5 271 LEU cc_start: 0.7743 (tt) cc_final: 0.7215 (tt) REVERT: 6 27 ASP cc_start: 0.7676 (p0) cc_final: 0.6715 (p0) REVERT: 6 35 THR cc_start: 0.9019 (p) cc_final: 0.8544 (t) REVERT: 6 80 VAL cc_start: 0.9254 (t) cc_final: 0.9037 (p) REVERT: 6 118 ILE cc_start: 0.9249 (mt) cc_final: 0.9026 (mt) REVERT: 6 119 ILE cc_start: 0.9228 (pt) cc_final: 0.8953 (pt) REVERT: 6 122 LEU cc_start: 0.9132 (mt) cc_final: 0.8754 (mt) REVERT: 6 210 LEU cc_start: 0.8348 (tp) cc_final: 0.7792 (tp) REVERT: 6 224 PHE cc_start: 0.8403 (t80) cc_final: 0.8118 (t80) REVERT: 7 99 LEU cc_start: 0.8989 (mt) cc_final: 0.8738 (mt) REVERT: 7 188 LEU cc_start: 0.9076 (mt) cc_final: 0.8779 (mt) REVERT: 7 208 GLU cc_start: 0.6980 (tm-30) cc_final: 0.6723 (tm-30) REVERT: 7 210 ILE cc_start: 0.8825 (mm) cc_final: 0.8511 (tp) REVERT: V 56 GLU cc_start: 0.5696 (mp0) cc_final: 0.5372 (mp0) REVERT: V 68 VAL cc_start: 0.8478 (m) cc_final: 0.8270 (t) REVERT: V 94 MET cc_start: 0.5172 (tpp) cc_final: 0.4504 (tpp) REVERT: V 108 TYR cc_start: 0.7873 (p90) cc_final: 0.7554 (p90) REVERT: V 116 CYS cc_start: 0.8959 (m) cc_final: 0.8599 (t) REVERT: V 198 SER cc_start: 0.8682 (t) cc_final: 0.8029 (t) REVERT: V 252 SER cc_start: 0.8051 (m) cc_final: 0.7421 (m) REVERT: V 288 LEU cc_start: 0.8529 (tp) cc_final: 0.8315 (tp) REVERT: T 54 ASP cc_start: 0.5220 (t0) cc_final: 0.4584 (t70) REVERT: T 78 PHE cc_start: 0.3935 (t80) cc_final: 0.3634 (t80) REVERT: T 88 TYR cc_start: 0.3873 (m-80) cc_final: 0.2865 (m-80) REVERT: T 250 MET cc_start: -0.1933 (tpt) cc_final: -0.2789 (tmm) REVERT: T 257 THR cc_start: 0.7371 (p) cc_final: 0.7152 (p) REVERT: Z 293 MET cc_start: 0.5659 (pmm) cc_final: 0.4859 (pmm) REVERT: Z 306 MET cc_start: 0.3811 (mmt) cc_final: 0.3045 (mmt) REVERT: Z 765 MET cc_start: 0.6150 (mpp) cc_final: 0.5917 (mpp) REVERT: Z 881 ILE cc_start: 0.7379 (mt) cc_final: 0.6953 (mt) REVERT: N 152 LEU cc_start: 0.5786 (mm) cc_final: 0.5002 (mp) REVERT: N 170 LEU cc_start: 0.7101 (mt) cc_final: 0.6754 (mt) REVERT: N 185 ILE cc_start: 0.4680 (mt) cc_final: 0.4453 (mt) REVERT: N 198 THR cc_start: 0.7800 (p) cc_final: 0.7564 (p) REVERT: N 427 ILE cc_start: 0.8088 (pt) cc_final: 0.7711 (pt) REVERT: N 572 LEU cc_start: 0.8571 (mt) cc_final: 0.8197 (mt) REVERT: S 151 GLU cc_start: 0.5791 (tm-30) cc_final: 0.4864 (mm-30) REVERT: S 152 LEU cc_start: 0.6559 (mt) cc_final: 0.5461 (mt) REVERT: S 186 TYR cc_start: 0.1694 (m-80) cc_final: 0.1439 (m-80) REVERT: S 213 THR cc_start: 0.7450 (p) cc_final: 0.6889 (p) REVERT: S 338 MET cc_start: 0.2515 (ttp) cc_final: 0.2054 (ttp) REVERT: S 354 LEU cc_start: 0.7972 (mt) cc_final: 0.7188 (tp) REVERT: S 375 ASP cc_start: 0.4723 (t0) cc_final: 0.4410 (t0) REVERT: S 421 TYR cc_start: 0.5463 (m-80) cc_final: 0.5252 (m-80) REVERT: S 453 ASP cc_start: 0.6993 (t0) cc_final: 0.6532 (t0) REVERT: S 465 ILE cc_start: 0.8819 (mp) cc_final: 0.8346 (mp) REVERT: P 176 LYS cc_start: 0.6320 (tttt) cc_final: 0.6109 (tptt) REVERT: P 282 HIS cc_start: 0.6820 (m-70) cc_final: 0.6399 (m90) REVERT: P 313 ILE cc_start: 0.8550 (mp) cc_final: 0.8084 (tt) REVERT: P 434 THR cc_start: 0.8837 (p) cc_final: 0.8591 (t) REVERT: Q 1 MET cc_start: -0.1704 (mpp) cc_final: -0.2386 (mmm) REVERT: Q 85 MET cc_start: 0.0448 (tmm) cc_final: -0.0788 (tpt) REVERT: Q 306 TYR cc_start: 0.7390 (t80) cc_final: 0.6865 (t80) REVERT: Q 350 ILE cc_start: 0.8413 (pt) cc_final: 0.8044 (pt) REVERT: R 172 LEU cc_start: 0.8201 (mt) cc_final: 0.7997 (mt) REVERT: R 189 GLU cc_start: 0.7671 (pt0) cc_final: 0.6976 (tm-30) REVERT: R 204 TRP cc_start: 0.5196 (t-100) cc_final: 0.4328 (t-100) REVERT: R 225 LYS cc_start: 0.7043 (mmmt) cc_final: 0.6646 (mmmt) REVERT: R 235 LEU cc_start: 0.8544 (mt) cc_final: 0.8292 (mt) REVERT: R 256 THR cc_start: 0.8863 (p) cc_final: 0.8276 (t) REVERT: R 310 GLU cc_start: 0.6621 (mm-30) cc_final: 0.6329 (mm-30) REVERT: R 333 MET cc_start: 0.7196 (mmm) cc_final: 0.6981 (mmt) REVERT: R 403 LEU cc_start: 0.8354 (tp) cc_final: 0.8107 (tp) REVERT: R 413 LYS cc_start: 0.7970 (tttt) cc_final: 0.7602 (tttt) REVERT: R 416 LYS cc_start: 0.7360 (pttm) cc_final: 0.7077 (pttm) REVERT: U 77 ASN cc_start: 0.8707 (t0) cc_final: 0.8294 (t0) REVERT: U 105 LYS cc_start: 0.8291 (ttpt) cc_final: 0.7089 (ttpt) REVERT: U 215 ILE cc_start: 0.7290 (mt) cc_final: 0.6859 (tt) REVERT: U 260 ASN cc_start: 0.7952 (p0) cc_final: 0.7564 (p0) REVERT: O 226 LYS cc_start: 0.6647 (ptmm) cc_final: 0.6303 (mptt) REVERT: O 329 MET cc_start: 0.7104 (pmm) cc_final: 0.6824 (pmm) REVERT: H 176 VAL cc_start: 0.6360 (m) cc_final: 0.6104 (m) REVERT: H 334 LEU cc_start: 0.8069 (tp) cc_final: 0.7808 (tp) REVERT: H 431 ILE cc_start: 0.8997 (mp) cc_final: 0.8757 (mp) REVERT: H 434 ARG cc_start: 0.8123 (mmm160) cc_final: 0.7375 (mmt-90) REVERT: H 464 MET cc_start: 0.5498 (mmm) cc_final: 0.4379 (mmm) REVERT: I 376 ASN cc_start: 0.8457 (t0) cc_final: 0.7938 (t0) REVERT: K 64 GLN cc_start: 0.8490 (mt0) cc_final: 0.7936 (mt0) REVERT: K 71 GLU cc_start: 0.6909 (mt-10) cc_final: 0.5450 (mt-10) REVERT: K 81 ARG cc_start: 0.6962 (ttm170) cc_final: 0.6747 (ttm170) REVERT: K 94 LEU cc_start: 0.8220 (mt) cc_final: 0.7964 (mt) REVERT: K 147 VAL cc_start: 0.8688 (p) cc_final: 0.8371 (t) REVERT: K 164 ASN cc_start: 0.8535 (p0) cc_final: 0.8020 (p0) REVERT: K 219 LYS cc_start: 0.7887 (mtmt) cc_final: 0.7150 (mtmt) REVERT: K 270 PHE cc_start: 0.8785 (t80) cc_final: 0.8142 (t80) REVERT: K 299 LEU cc_start: 0.8699 (tp) cc_final: 0.8431 (tt) REVERT: K 356 ILE cc_start: 0.7782 (mt) cc_final: 0.7139 (mt) REVERT: L 155 ILE cc_start: 0.8265 (mm) cc_final: 0.7824 (mt) REVERT: L 198 GLU cc_start: 0.7098 (pp20) cc_final: 0.6555 (pp20) REVERT: L 199 LEU cc_start: 0.7313 (tp) cc_final: 0.6844 (tt) REVERT: L 244 ILE cc_start: 0.6691 (mp) cc_final: 0.6430 (pt) REVERT: L 278 ILE cc_start: 0.7189 (mt) cc_final: 0.6886 (mt) REVERT: M 189 GLN cc_start: 0.6978 (mm-40) cc_final: 0.6514 (mm-40) REVERT: M 228 LYS cc_start: 0.7412 (mtmm) cc_final: 0.6917 (mtmt) REVERT: M 349 PHE cc_start: 0.8625 (m-10) cc_final: 0.7957 (m-10) REVERT: M 373 ASP cc_start: 0.8392 (p0) cc_final: 0.7750 (p0) REVERT: M 383 THR cc_start: 0.7394 (p) cc_final: 0.7182 (p) REVERT: M 425 ARG cc_start: 0.8488 (ptp90) cc_final: 0.8131 (ttp-170) REVERT: J 28 GLN cc_start: 0.8018 (mp10) cc_final: 0.7400 (mp10) REVERT: J 47 GLN cc_start: 0.7670 (mt0) cc_final: 0.7252 (mt0) REVERT: J 55 VAL cc_start: 0.8847 (t) cc_final: 0.8646 (t) REVERT: J 149 MET cc_start: 0.7575 (mpp) cc_final: 0.6783 (mmt) REVERT: J 246 PHE cc_start: 0.8579 (t80) cc_final: 0.7973 (t80) REVERT: J 274 GLU cc_start: 0.6705 (tt0) cc_final: 0.6022 (tt0) outliers start: 5 outliers final: 0 residues processed: 4550 average time/residue: 0.8875 time to fit residues: 7078.2710 Evaluate side-chains 3901 residues out of total 12100 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3900 time to evaluate : 8.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1382 random chunks: chunk 672 optimal weight: 0.6980 chunk 870 optimal weight: 0.9990 chunk 1167 optimal weight: 4.9990 chunk 335 optimal weight: 0.6980 chunk 1010 optimal weight: 2.9990 chunk 161 optimal weight: 10.0000 chunk 304 optimal weight: 2.9990 chunk 1098 optimal weight: 8.9990 chunk 459 optimal weight: 0.5980 chunk 1127 optimal weight: 20.0000 chunk 139 optimal weight: 0.9980 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 92 ASN ** a 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 240 ASN b 94 HIS ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 149 GLN ** b 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 152 ASN ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 119 ASN ** g 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 90 ASN ** g 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 71 HIS ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 170 HIS ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 8 ASN ** j 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 37 GLN k 101 ASN ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 208 GLN ** l 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 35 GLN n 153 GLN n 264 GLN ** A 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 240 ASN B 190 HIS ** B 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 55 GLN ** D 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 GLN ** F 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 148 GLN G 23 GLN G 68 GLN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 127 ASN ** 2 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 194 ASN ** 2 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 113 ASN ** 4 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 104 GLN 5 251 ASN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 380 ASN ** Z 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 823 ASN Z 829 GLN ** Z 874 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 231 ASN ** N 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 613 HIS ** N 716 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 772 GLN S 314 ASN ** S 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 459 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 334 ASN P 337 HIS ** P 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 366 ASN P 410 GLN ** Q 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 372 GLN ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 149 ASN ** R 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 173 HIS ** U 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 256 ASN ** O 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 182 ASN H 330 GLN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 ASN ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 HIS K 106 ASN ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 419 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 302 GLN ** M 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 387 ASN M 390 GLN ** J 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4257 r_free = 0.4257 target = 0.197448 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3599 r_free = 0.3599 target = 0.142612 restraints weight = 218248.693| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3622 r_free = 0.3622 target = 0.144367 restraints weight = 135952.738| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3634 r_free = 0.3634 target = 0.145604 restraints weight = 85248.758| |-----------------------------------------------------------------------------| r_work (final): 0.3604 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7682 moved from start: 0.8965 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 112444 Z= 0.216 Angle : 0.738 14.274 151958 Z= 0.380 Chirality : 0.046 0.443 17231 Planarity : 0.005 0.152 19602 Dihedral : 6.347 156.803 15364 Min Nonbonded Distance : 1.910 Molprobity Statistics. All-atom Clashscore : 18.23 Ramachandran Plot: Outliers : 0.21 % Allowed : 4.56 % Favored : 95.24 % Rotamer: Outliers : 0.07 % Allowed : 0.37 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.00 % Cis-general : 0.08 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -0.55 (0.07), residues: 13936 helix: 0.49 (0.06), residues: 6706 sheet: -0.22 (0.11), residues: 2020 loop : -1.47 (0.08), residues: 5210 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP Q 396 HIS 0.021 0.001 HIS P 282 PHE 0.050 0.002 PHE T 82 TYR 0.058 0.002 TYR h 202 ARG 0.012 0.001 ARG S 271 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 87098.15 seconds wall clock time: 1486 minutes 6.11 seconds (89166.11 seconds total)