Starting phenix.real_space_refine on Mon Mar 11 09:55:06 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvx_4323/03_2024/6fvx_4323_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvx_4323/03_2024/6fvx_4323.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvx_4323/03_2024/6fvx_4323.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvx_4323/03_2024/6fvx_4323.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvx_4323/03_2024/6fvx_4323_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6fvx_4323/03_2024/6fvx_4323_updated.pdb" } resolution = 4.9 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= 0.006 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 17 5.49 5 Mg 6 5.21 5 S 397 5.16 5 C 69766 2.51 5 N 18718 2.21 5 O 21567 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "a ASP 13": "OD1" <-> "OD2" Residue "a PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 49": "OD1" <-> "OD2" Residue "a ASP 61": "OD1" <-> "OD2" Residue "a ASP 65": "OD1" <-> "OD2" Residue "a ASP 89": "OD1" <-> "OD2" Residue "a TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 115": "OD1" <-> "OD2" Residue "a GLU 148": "OE1" <-> "OE2" Residue "a GLU 149": "OE1" <-> "OE2" Residue "a PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 192": "OD1" <-> "OD2" Residue "a GLU 196": "OE1" <-> "OE2" Residue "a ASP 222": "OD1" <-> "OD2" Residue "a ASP 231": "OD1" <-> "OD2" Residue "a GLU 243": "OE1" <-> "OE2" Residue "b TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 48": "OE1" <-> "OE2" Residue "b GLU 59": "OE1" <-> "OE2" Residue "b ASP 81": "OD1" <-> "OD2" Residue "b ASP 87": "OD1" <-> "OD2" Residue "b TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 103": "OE1" <-> "OE2" Residue "b PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 140": "OD1" <-> "OD2" 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 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 176": "OE1" <-> "OE2" Residue "b ASP 181": "OD1" <-> "OD2" Residue "b GLU 182": "OE1" <-> "OE2" 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 GLU 203": "OE1" <-> "OE2" Residue "b ASP 207": "OD1" <-> "OD2" Residue "b GLU 210": "OE1" <-> "OE2" Residue "b GLU 217": "OE1" <-> "OE2" Residue "b ASP 220": "OD1" <-> "OD2" Residue "b ASP 230": "OD1" <-> "OD2" Residue "b PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 242": "OE1" <-> "OE2" Residue "b ASP 245": "OD1" <-> "OD2" Residue "c ASP 7": "OD1" <-> "OD2" Residue "c PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 16": "OE1" <-> "OE2" Residue "c GLU 23": "OE1" <-> "OE2" Residue "c GLU 64": "OE1" <-> "OE2" Residue "c TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 83": "OD1" <-> "OD2" Residue "c GLU 85": "OE1" <-> "OE2" Residue "c ASP 105": "OD1" <-> "OD2" Residue "c ARG 113": "NH1" <-> "NH2" Residue "c ASP 117": "OD1" <-> "OD2" Residue "c TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 142": "OD1" <-> "OD2" Residue "c ASP 179": "OD1" <-> "OD2" Residue "c ASP 182": "OD1" <-> "OD2" Residue "c ASP 183": "OD1" <-> "OD2" Residue "c GLU 191": "OE1" <-> "OE2" Residue "c TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 222": "OD1" <-> "OD2" Residue "c PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 234": "OE1" <-> "OE2" 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 81": "OD1" <-> "OD2" Residue "d GLU 92": "OE1" <-> "OE2" Residue "d GLU 101": "OE1" <-> "OE2" Residue "d GLU 107": "OE1" <-> "OE2" Residue "d TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 143": "OD1" <-> "OD2" Residue "d TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 189": "OE1" <-> "OE2" Residue "d GLU 190": "OE1" <-> "OE2" Residue "d GLU 211": "OE1" <-> "OE2" Residue "d ASP 218": "OD1" <-> "OD2" Residue "d GLU 237": "OE1" <-> "OE2" 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 60": "OE1" <-> "OE2" Residue "e GLU 65": "OE1" <-> "OE2" Residue "e ARG 72": "NH1" <-> "NH2" Residue "e ASP 84": "OD1" <-> "OD2" Residue "e ASP 104": "OD1" <-> "OD2" Residue "e ASP 106": "OD1" <-> "OD2" Residue "e GLU 110": "OE1" <-> "OE2" Residue "e GLU 125": "OE1" <-> "OE2" Residue "e GLU 131": "OE1" <-> "OE2" Residue "e PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 150": "OD1" <-> "OD2" Residue "e ASP 151": "OD1" <-> "OD2" Residue "e TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 182": "OE1" <-> "OE2" Residue "e GLU 186": "OE1" <-> "OE2" Residue "e GLU 209": "OE1" <-> "OE2" Residue "e GLU 210": "OE1" <-> "OE2" Residue "e ASP 213": "OD1" <-> "OD2" Residue "e TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 234": "OE1" <-> "OE2" Residue "e GLU 245": "OE1" <-> "OE2" Residue "e GLU 247": "OE1" <-> "OE2" Residue "f PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 27": "OE1" <-> "OE2" Residue "f GLU 55": "OE1" <-> "OE2" Residue "f TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 67": "OD1" <-> "OD2" Residue "f ASP 80": "OD1" <-> "OD2" Residue "f TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 138": "OD1" <-> "OD2" Residue "f GLU 155": "OE1" <-> "OE2" Residue "f TYR 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 187": "OD1" <-> "OD2" Residue "f GLU 188": "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 ASP 18": "OD1" <-> "OD2" Residue "g GLU 25": "OE1" <-> "OE2" Residue "g GLU 32": "OE1" <-> "OE2" Residue "g ASP 44": "OD1" <-> "OD2" Residue "g GLU 51": "OE1" <-> "OE2" Residue "g ASP 71": "OD1" <-> "OD2" Residue "g TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 84": "OD1" <-> "OD2" Residue "g GLU 94": "OE1" <-> "OE2" Residue "g GLU 95": "OE1" <-> "OE2" Residue "g ASP 114": "OD1" <-> "OD2" Residue "g TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 175": "OE1" <-> "OE2" Residue "g GLU 185": "OE1" <-> "OE2" Residue "g GLU 191": "OE1" <-> "OE2" Residue "g TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 206": "OD1" <-> "OD2" Residue "g GLU 213": "OE1" <-> "OE2" Residue "g GLU 215": "OE1" <-> "OE2" Residue "g ASP 241": "OD1" <-> "OD2" Residue "g PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 26": "OD1" <-> "OD2" Residue "h ASP 66": "OD1" <-> "OD2" Residue "h GLU 73": "OE1" <-> "OE2" Residue "h TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 113": "OD1" <-> "OD2" Residue "h ASP 148": "OD1" <-> "OD2" Residue "h ASP 175": "OD1" <-> "OD2" Residue "h GLU 193": "OE1" <-> "OE2" Residue "h TYR 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 200": "OD1" <-> "OD2" Residue "h GLU 201": "OE1" <-> "OE2" Residue "i ASP 46": "OD1" <-> "OD2" Residue "i TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 102": "OE1" <-> "OE2" Residue "i ASP 149": "OD1" <-> "OD2" Residue "i TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 174": "OD1" <-> "OD2" Residue "i GLU 178": "OE1" <-> "OE2" Residue "i GLU 179": "OE1" <-> "OE2" Residue "i ASP 203": "OD1" <-> "OD2" Residue "i GLU 208": "OE1" <-> "OE2" Residue "i GLU 227": "OE1" <-> "OE2" Residue "j ASP 3": "OD1" <-> "OD2" Residue "j ASP 19": "OD1" <-> "OD2" Residue "j ASP 26": "OD1" <-> "OD2" Residue "j TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 79": "OE1" <-> "OE2" Residue "j GLU 85": "OE1" <-> "OE2" Residue "j TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 99": "NH1" <-> "NH2" Residue "j PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 124": "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 PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 144": "OD1" <-> "OD2" Residue "j ASP 162": "OD1" <-> "OD2" Residue "j GLU 165": "OE1" <-> "OE2" Residue "j TYR 188": "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 PHE 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 49": "OE1" <-> "OE2" Residue "k GLU 71": "OE1" <-> "OE2" Residue "k ASP 72": "OD1" <-> "OD2" Residue "k TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 74": "OE1" <-> "OE2" Residue "k GLU 87": "OE1" <-> "OE2" Residue "k TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 108": "OD1" <-> "OD2" Residue "k TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 145": "OD1" <-> "OD2" Residue "k TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 151": "OD1" <-> "OD2" Residue "k GLU 155": "OE1" <-> "OE2" Residue "k ASP 159": "OD1" <-> "OD2" Residue "k GLU 167": "OE1" <-> "OE2" Residue "k ASP 185": "OD1" <-> "OD2" Residue "k ASP 187": "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 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 147": "OE1" <-> "OE2" Residue "l GLU 183": "OE1" <-> "OE2" Residue "l TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 191": "OD1" <-> "OD2" 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 GLU 226": "OE1" <-> "OE2" Residue "l ASP 227": "OD1" <-> "OD2" Residue "l ASP 243": "OD1" <-> "OD2" Residue "l TYR 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 257": "OE1" <-> "OE2" Residue "l ASP 267": "OD1" <-> "OD2" Residue "l GLU 270": "OE1" <-> "OE2" Residue "l GLU 277": "OE1" <-> "OE2" Residue "m ASP 15": "OD1" <-> "OD2" Residue "m GLU 26": "OE1" <-> "OE2" Residue "m ASP 27": "OD1" <-> "OD2" Residue "m PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 68": "OD1" <-> "OD2" Residue "m ASP 89": "OD1" <-> "OD2" Residue "m TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 124": "OE1" <-> "OE2" Residue "m ASP 125": "OD1" <-> "OD2" Residue "m ASP 134": "OD1" <-> "OD2" Residue "m PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 169": "OE1" <-> "OE2" Residue "m GLU 187": "OE1" <-> "OE2" Residue "m ASP 194": "OD1" <-> "OD2" Residue "m PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 211": "OE1" <-> "OE2" Residue "m ASP 218": "OD1" <-> "OD2" Residue "m GLU 223": "OE1" <-> "OE2" Residue "m TYR 225": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 50": "OD1" <-> "OD2" Residue "n ASP 80": "OD1" <-> "OD2" Residue "n ASP 92": "OD1" <-> "OD2" Residue "n GLU 97": "OE1" <-> "OE2" Residue "n ASP 102": "OD1" <-> "OD2" Residue "n ASP 110": "OD1" <-> "OD2" Residue "n ASP 115": "OD1" <-> "OD2" Residue "n GLU 118": "OE1" <-> "OE2" Residue "n GLU 121": "OE1" <-> "OE2" Residue "n GLU 127": "OE1" <-> "OE2" Residue "n TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 197": "OD1" <-> "OD2" Residue "n GLU 207": "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 "n TYR 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 13": "OD1" <-> "OD2" Residue "A PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 22": "OE1" <-> "OE2" Residue "A GLU 29": "OE1" <-> "OE2" Residue "A ASP 49": "OD1" <-> "OD2" Residue "A ASP 61": "OD1" <-> "OD2" Residue "A ASP 89": "OD1" <-> "OD2" Residue "A GLU 103": "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 TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 158": "OD1" <-> "OD2" Residue "A TYR 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 177": "OE1" <-> "OE2" Residue "A PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 192": "OD1" <-> "OD2" Residue "A GLU 196": "OE1" <-> "OE2" Residue "A GLU 200": "OE1" <-> "OE2" Residue "A PHE 205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 212": "OD1" <-> "OD2" Residue "A GLU 217": "OE1" <-> "OE2" Residue "A GLU 224": "OE1" <-> "OE2" Residue "A ASP 231": "OD1" <-> "OD2" Residue "A PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 242": "OE1" <-> "OE2" Residue "A GLU 243": "OE1" <-> "OE2" Residue "A GLU 250": "OE1" <-> "OE2" Residue "B PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 59": "OE1" <-> "OE2" Residue "B ASP 70": "OD1" <-> "OD2" Residue "B TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 113": "OE1" <-> "OE2" Residue "B PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 151": "OD1" <-> "OD2" Residue "B PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 181": "OD1" <-> "OD2" Residue "B GLU 182": "OE1" <-> "OE2" Residue "B GLU 184": "OE1" <-> "OE2" Residue "B GLU 186": "OE1" <-> "OE2" Residue "B GLU 201": "OE1" <-> "OE2" Residue "B PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 207": "OD1" <-> "OD2" Residue "B GLU 210": "OE1" <-> "OE2" Residue "B ASP 216": "OD1" <-> "OD2" Residue "B ASP 220": "OD1" <-> "OD2" Residue "B ASP 230": "OD1" <-> "OD2" Residue "B PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 242": "OE1" <-> "OE2" Residue "C GLU 27": "OE1" <-> "OE2" Residue "C GLU 49": "OE1" <-> "OE2" Residue "C GLU 58": "OE1" <-> "OE2" Residue "C TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 71": "OD1" <-> "OD2" Residue "C ASP 83": "OD1" <-> "OD2" Residue "C GLU 85": "OE1" <-> "OE2" Residue "C ASP 105": "OD1" <-> "OD2" Residue "C ARG 113": "NH1" <-> "NH2" Residue "C ASP 117": "OD1" <-> "OD2" Residue "C PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 179": "OD1" <-> "OD2" Residue "C ASP 182": "OD1" <-> "OD2" Residue "C ASP 183": "OD1" <-> "OD2" Residue "C ASP 187": "OD1" <-> "OD2" Residue "C ASP 188": "OD1" <-> "OD2" Residue "C ASP 202": "OD1" <-> "OD2" Residue "C GLU 212": "OE1" <-> "OE2" Residue "C PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 6": "NH1" <-> "NH2" Residue "D PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 68": "OD1" <-> "OD2" Residue "D PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 81": "OD1" <-> "OD2" Residue "D GLU 87": "OE1" <-> "OE2" Residue "D GLU 92": "OE1" <-> "OE2" Residue "D GLU 101": "OE1" <-> "OE2" Residue "D ASP 102": "OD1" <-> "OD2" Residue "D PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 139": "OD1" <-> "OD2" Residue "D ASP 142": "OD1" <-> "OD2" Residue "D TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 189": "OE1" <-> "OE2" Residue "D ASP 218": "OD1" <-> "OD2" Residue "D GLU 228": "OE1" <-> "OE2" Residue "D GLU 237": "OE1" <-> "OE2" Residue "D GLU 239": "OE1" <-> "OE2" Residue "E GLU 7": "OE1" <-> "OE2" Residue "E PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 25": "OE1" <-> "OE2" Residue "E TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 44": "OE1" <-> "OE2" Residue "E GLU 60": "OE1" <-> "OE2" Residue "E GLU 65": "OE1" <-> "OE2" Residue "E ARG 72": "NH1" <-> "NH2" Residue "E ASP 84": "OD1" <-> "OD2" Residue "E ASP 104": "OD1" <-> "OD2" Residue "E GLU 105": "OE1" <-> "OE2" Residue "E GLU 130": "OE1" <-> "OE2" Residue "E GLU 131": "OE1" <-> "OE2" Residue "E PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 186": "OE1" <-> "OE2" Residue "E GLU 197": "OE1" <-> "OE2" Residue "E GLU 209": "OE1" <-> "OE2" Residue "E ASP 213": "OD1" <-> "OD2" Residue "E ASP 226": "OD1" <-> "OD2" Residue "E TYR 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 238": "OE1" <-> "OE2" Residue "E GLU 247": "OE1" <-> "OE2" Residue "E GLU 250": "OE1" <-> "OE2" Residue "F TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 55": "OE1" <-> "OE2" Residue "F TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 67": "OD1" <-> "OD2" Residue "F GLU 68": "OE1" <-> "OE2" 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 ASP 114": "OD1" <-> "OD2" Residue "F TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 138": "OD1" <-> "OD2" Residue "F GLU 155": "OE1" <-> "OE2" Residue "F TYR 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 188": "OE1" <-> "OE2" Residue "F GLU 195": "OE1" <-> "OE2" Residue "F ASP 203": "OD1" <-> "OD2" Residue "F ASP 209": "OD1" <-> "OD2" Residue "F ASP 219": "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 GLU 32": "OE1" <-> "OE2" Residue "G ASP 71": "OD1" <-> "OD2" Residue "G TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 84": "OD1" <-> "OD2" Residue "G GLU 94": "OE1" <-> "OE2" Residue "G GLU 95": "OE1" <-> "OE2" Residue "G TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 152": "OE1" <-> "OE2" Residue "G TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 175": "OE1" <-> "OE2" Residue "G GLU 185": "OE1" <-> "OE2" Residue "G TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 206": "OD1" <-> "OD2" Residue "G ASP 211": "OD1" <-> "OD2" Residue "G GLU 213": "OE1" <-> "OE2" Residue "G GLU 215": "OE1" <-> "OE2" Residue "G PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 234": "OD1" <-> "OD2" Residue "G ASP 241": "OD1" <-> "OD2" Residue "G PHE 242": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 246": "OE1" <-> "OE2" Residue "1 ASP 26": "OD1" <-> "OD2" Residue "1 ASP 48": "OD1" <-> "OD2" Residue "1 ASP 60": "OD1" <-> "OD2" Residue "1 ASP 66": "OD1" <-> "OD2" Residue "1 GLU 73": "OE1" <-> "OE2" Residue "1 TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 118": "OE1" <-> "OE2" Residue "1 TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 148": "OD1" <-> "OD2" Residue "1 GLU 153": "OE1" <-> "OE2" Residue "1 GLU 158": "OE1" <-> "OE2" Residue "1 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 203": "OE1" <-> "OE2" Residue "2 PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 133": "OD1" <-> "OD2" Residue "2 GLU 168": "OE1" <-> "OE2" Residue "2 ASP 174": "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 203": "OD1" <-> "OD2" Residue "2 GLU 208": "OE1" <-> "OE2" Residue "2 ASP 212": "OD1" <-> "OD2" Residue "2 TYR 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 254": "OE1" <-> "OE2" Residue "2 GLU 255": "OE1" <-> "OE2" Residue "3 ASP 26": "OD1" <-> "OD2" Residue "3 ASP 59": "OD1" <-> "OD2" Residue "3 TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 78": "OE1" <-> "OE2" Residue "3 GLU 85": "OE1" <-> "OE2" Residue "3 GLU 97": "OE1" <-> "OE2" Residue "3 ARG 99": "NH1" <-> "NH2" Residue "3 PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 131": "OD1" <-> "OD2" Residue "3 ASP 135": "OD1" <-> "OD2" Residue "3 PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 144": "OD1" <-> "OD2" 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 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 205": "OD1" <-> "OD2" Residue "4 ARG 23": "NH1" <-> "NH2" Residue "4 ASP 32": "OD1" <-> "OD2" Residue "4 ASP 52": "OD1" <-> "OD2" Residue "4 GLU 71": "OE1" <-> "OE2" Residue "4 GLU 74": "OE1" <-> "OE2" Residue "4 TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 127": "OE1" <-> "OE2" Residue "4 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 151": "OD1" <-> "OD2" Residue "4 GLU 167": "OE1" <-> "OE2" Residue "4 GLU 169": "OE1" <-> "OE2" Residue "4 ASP 187": "OD1" <-> "OD2" Residue "5 ASP 126": "OD1" <-> "OD2" Residue "5 GLU 145": "OE1" <-> "OE2" Residue "5 GLU 147": "OE1" <-> "OE2" Residue "5 TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 183": "OE1" <-> "OE2" Residue "5 ASP 191": "OD1" <-> "OD2" Residue "5 ARG 196": "NH1" <-> "NH2" Residue "5 ASP 200": "OD1" <-> "OD2" Residue "5 ASP 216": "OD1" <-> "OD2" Residue "5 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 222": "OD1" <-> "OD2" Residue "5 ASP 227": "OD1" <-> "OD2" Residue "5 TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 243": "OD1" <-> "OD2" Residue "5 TYR 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 257": "OE1" <-> "OE2" Residue "5 ASP 258": "OD1" <-> "OD2" 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 15": "OD1" <-> "OD2" Residue "6 GLU 26": "OE1" <-> "OE2" Residue "6 ARG 36": "NH1" <-> "NH2" Residue "6 GLU 48": "OE1" <-> "OE2" Residue "6 ASP 53": "OD1" <-> "OD2" Residue "6 ASP 68": "OD1" <-> "OD2" Residue "6 ASP 70": "OD1" <-> "OD2" Residue "6 ASP 86": "OD1" <-> "OD2" Residue "6 PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 124": "OE1" <-> "OE2" Residue "6 ASP 125": "OD1" <-> "OD2" Residue "6 TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 134": "OD1" <-> "OD2" Residue "6 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 159": "OD1" <-> "OD2" Residue "6 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 201": "OE1" <-> "OE2" Residue "6 ASP 208": "OD1" <-> "OD2" Residue "6 ASP 218": "OD1" <-> "OD2" Residue "6 GLU 223": "OE1" <-> "OE2" Residue "6 PHE 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 230": "OD1" <-> "OD2" Residue "7 TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 50": "OD1" <-> "OD2" Residue "7 ASP 58": "OD1" <-> "OD2" Residue "7 GLU 73": "OE1" <-> "OE2" Residue "7 ASP 80": "OD1" <-> "OD2" Residue "7 GLU 97": "OE1" <-> "OE2" Residue "7 ASP 110": "OD1" <-> "OD2" Residue "7 ASP 115": "OD1" <-> "OD2" Residue "7 GLU 117": "OE1" <-> "OE2" Residue "7 GLU 121": "OE1" <-> "OE2" Residue "7 TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 157": "OD1" <-> "OD2" Residue "7 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 ASP 221": "OD1" <-> "OD2" Residue "7 PHE 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 234": "OD1" <-> "OD2" Residue "7 PHE 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 248": "OE1" <-> "OE2" 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 4": "OE1" <-> "OE2" Residue "W GLU 14": "OE1" <-> "OE2" Residue "W TYR 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 20": "OD1" <-> "OD2" Residue "W GLU 27": "OE1" <-> "OE2" Residue "W ASP 31": "OD1" <-> "OD2" Residue "W GLU 34": "OE1" <-> "OE2" Residue "W PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 68": "OE1" <-> "OE2" Residue "W ASP 78": "OD1" <-> "OD2" Residue "W GLU 82": "OE1" <-> "OE2" Residue "W ASP 120": "OD1" <-> "OD2" Residue "W ASP 123": "OD1" <-> "OD2" Residue "W GLU 124": "OE1" <-> "OE2" Residue "W ASP 140": "OD1" <-> "OD2" Residue "W GLU 152": "OE1" <-> "OE2" Residue "W GLU 156": "OE1" <-> "OE2" Residue "W GLU 166": "OE1" <-> "OE2" Residue "W GLU 193": "OE1" <-> "OE2" Residue "W GLU 194": "OE1" <-> "OE2" Residue "V ASP 59": "OD1" <-> "OD2" Residue "V ASP 60": "OD1" <-> "OD2" Residue "V PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 81": "OE1" <-> "OE2" Residue "V ASP 85": "OD1" <-> "OD2" Residue "V PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 154": "OD1" <-> "OD2" Residue "V ASP 160": "OD1" <-> "OD2" Residue "V TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 209": "OE1" <-> "OE2" Residue "V GLU 219": "OE1" <-> "OE2" Residue "V ASP 229": "OD1" <-> "OD2" Residue "V TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 231": "OE1" <-> "OE2" Residue "V GLU 232": "OE1" <-> "OE2" Residue "V GLU 235": "OE1" <-> "OE2" Residue "V GLU 260": "OE1" <-> "OE2" Residue "V GLU 265": "OE1" <-> "OE2" Residue "V ASP 275": "OD1" <-> "OD2" Residue "V GLU 282": "OE1" <-> "OE2" Residue "V ASP 285": "OD1" <-> "OD2" Residue "V GLU 286": "OE1" <-> "OE2" Residue "V GLU 289": "OE1" <-> "OE2" Residue "T GLU 16": "OE1" <-> "OE2" Residue "T GLU 24": "OE1" <-> "OE2" Residue "T ASP 43": "OD1" <-> "OD2" Residue "T ASP 49": "OD1" <-> "OD2" Residue "T ASP 54": "OD1" <-> "OD2" Residue "T GLU 63": "OE1" <-> "OE2" Residue "T PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 79": "OE1" <-> "OE2" Residue "T TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 98": "OE1" <-> "OE2" Residue "T ASP 100": "OD1" <-> "OD2" Residue "T PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 138": "OD1" <-> "OD2" Residue "T ASP 149": "OD1" <-> "OD2" Residue "T GLU 154": "OE1" <-> "OE2" Residue "T ASP 175": "OD1" <-> "OD2" Residue "T PHE 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 179": "OD1" <-> "OD2" Residue "T GLU 188": "OE1" <-> "OE2" Residue "T GLU 194": "OE1" <-> "OE2" Residue "T TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 218": "OE1" <-> "OE2" Residue "T GLU 248": "OE1" <-> "OE2" Residue "X GLU 16": "OE1" <-> "OE2" Residue "X ASP 20": "OD1" <-> "OD2" Residue "X GLU 40": "OE1" <-> "OE2" Residue "X GLU 41": "OE1" <-> "OE2" Residue "X GLU 42": "OE1" <-> "OE2" Residue "X ASP 47": "OD1" <-> "OD2" Residue "X GLU 54": "OE1" <-> "OE2" Residue "X PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 95": "OE1" <-> "OE2" Residue "X GLU 103": "OE1" <-> "OE2" Residue "Y ASP 4": "OD1" <-> "OD2" Residue "Y ASP 15": "OD1" <-> "OD2" Residue "Y GLU 22": "OE1" <-> "OE2" Residue "Y GLU 23": "OE1" <-> "OE2" Residue "Y GLU 30": "OE1" <-> "OE2" Residue "Y ASP 32": "OD1" <-> "OD2" Residue "Y ASP 33": "OD1" <-> "OD2" Residue "Y GLU 34": "OE1" <-> "OE2" Residue "Y PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 37": "OD1" <-> "OD2" Residue "Y PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 62": "OE1" <-> "OE2" Residue "Y ASP 66": "OD1" <-> "OD2" Residue "Y ASP 71": "OD1" <-> "OD2" Residue "Y PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 87": "OE1" <-> "OE2" Residue "Z GLU 14": "OE1" <-> "OE2" Residue "Z GLU 21": "OE1" <-> "OE2" Residue "Z GLU 35": "OE1" <-> "OE2" Residue "Z GLU 40": "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 TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 174": "OE1" <-> "OE2" Residue "Z ASP 180": "OD1" <-> "OD2" Residue "Z GLU 194": "OE1" <-> "OE2" Residue "Z PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 206": "OD1" <-> "OD2" Residue "Z GLU 226": "OE1" <-> "OE2" Residue "Z GLU 228": "OE1" <-> "OE2" Residue "Z ASP 238": "OD1" <-> "OD2" Residue "Z LEU 255": "CD1" <-> "CD2" Residue "Z GLU 260": "OE1" <-> "OE2" Residue "Z ASP 261": "OD1" <-> "OD2" 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 345": "OE1" <-> "OE2" Residue "Z ASP 476": "OD1" <-> "OD2" 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 ASP 865": "OD1" <-> "OD2" Residue "Z GLU 966": "OE1" <-> "OE2" Residue "Z GLU 969": "OE1" <-> "OE2" Residue "N GLU 15": "OE1" <-> "OE2" Residue "N ASP 18": "OD1" <-> "OD2" Residue "N GLU 26": "OE1" <-> "OE2" Residue "N ASP 33": "OD1" <-> "OD2" Residue "N GLU 38": "OE1" <-> "OE2" Residue "N GLU 47": "OE1" <-> "OE2" Residue "N ASP 52": "OD1" <-> "OD2" Residue "N ASP 53": "OD1" <-> "OD2" Residue "N TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 74": "OE1" <-> "OE2" Residue "N GLU 76": "OE1" <-> "OE2" Residue "N ASP 92": "OD1" <-> "OD2" Residue "N PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 99": "OE1" <-> "OE2" 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 GLU 121": "OE1" <-> "OE2" Residue "N PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 142": "OE1" <-> "OE2" Residue "N ASP 221": "OD1" <-> "OD2" Residue "N TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 247": "OE1" <-> "OE2" Residue "N GLU 248": "OE1" <-> "OE2" Residue "N ASP 250": "OD1" <-> "OD2" Residue "N ASP 260": "OD1" <-> "OD2" Residue "N GLU 271": "OE1" <-> "OE2" Residue "N GLU 276": "OE1" <-> "OE2" Residue "N TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 322": "OD1" <-> "OD2" Residue "N ASP 345": "OD1" <-> "OD2" Residue "N PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 381": "OE1" <-> "OE2" Residue "N TYR 389": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 394": "NH1" <-> "NH2" Residue "N ARG 417": "NH1" <-> "NH2" Residue "N ASP 418": "OD1" <-> "OD2" Residue "N GLU 437": "OE1" <-> "OE2" Residue "N ASP 440": "OD1" <-> "OD2" Residue "N GLU 461": "OE1" <-> "OE2" Residue "N TYR 471": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 496": "OE1" <-> "OE2" Residue "N ASP 500": "OD1" <-> "OD2" Residue "N TYR 526": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 530": "OE1" <-> "OE2" Residue "N ASP 533": "OD1" <-> "OD2" Residue "N ASP 534": "OD1" <-> "OD2" Residue "N GLU 544": "OE1" <-> "OE2" Residue "N TYR 559": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 581": "OD1" <-> "OD2" Residue "N ASP 582": "OD1" <-> "OD2" Residue "N ASP 598": "OD1" <-> "OD2" Residue "N PHE 623": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 639": "OD1" <-> "OD2" Residue "N ASP 650": "OD1" <-> "OD2" Residue "N PHE 651": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 677": "OD1" <-> "OD2" Residue "N GLU 718": "OE1" <-> "OE2" Residue "N ASP 726": "OD1" <-> "OD2" Residue "N PHE 743": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 788": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 789": "OE1" <-> "OE2" Residue "N GLU 790": "OE1" <-> "OE2" Residue "N GLU 820": "OE1" <-> "OE2" Residue "N GLU 826": "OE1" <-> "OE2" Residue "N GLU 833": "OE1" <-> "OE2" Residue "N GLU 834": "OE1" <-> "OE2" Residue "N GLU 851": "OE1" <-> "OE2" Residue "N ASP 853": "OD1" <-> "OD2" Residue "N TYR 857": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 869": "OD1" <-> "OD2" Residue "N ASP 887": "OD1" <-> "OD2" Residue "N ASP 888": "OD1" <-> "OD2" Residue "N PHE 890": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 918": "OE1" <-> "OE2" Residue "S GLU 22": "OE1" <-> "OE2" Residue "S GLU 33": "OE1" <-> "OE2" Residue "S ASP 49": "OD1" <-> "OD2" Residue "S TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 124": "OE1" <-> "OE2" Residue "S ASP 148": "OD1" <-> "OD2" Residue "S GLU 151": "OE1" <-> "OE2" Residue "S TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 192": "OE1" <-> "OE2" Residue "S GLU 199": "OE1" <-> "OE2" Residue "S GLU 200": "OE1" <-> "OE2" Residue "S ASP 204": "OD1" <-> "OD2" Residue "S ASP 226": "OD1" <-> "OD2" Residue "S GLU 228": "OE1" <-> "OE2" Residue "S ASP 240": "OD1" <-> "OD2" Residue "S PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 263": "OD1" <-> "OD2" Residue "S PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 326": "OD1" <-> "OD2" Residue "S PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 333": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 374": "OD1" <-> "OD2" Residue "S ASP 406": "OD1" <-> "OD2" Residue "S ASP 414": "OD1" <-> "OD2" Residue "S GLU 420": "OE1" <-> "OE2" Residue "S TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 433": "OE1" <-> "OE2" Residue "S GLU 444": "OE1" <-> "OE2" Residue "S ASP 453": "OD1" <-> "OD2" Residue "S GLU 455": "OE1" <-> "OE2" Residue "S ASP 456": "OD1" <-> "OD2" Residue "S PHE 467": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 473": "OD1" <-> "OD2" Residue "S TYR 481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 491": "OE1" <-> "OE2" Residue "P ASP 4": "OD1" <-> "OD2" Residue "P ASP 10": "OD1" <-> "OD2" Residue "P TYR 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 20": "OE1" <-> "OE2" Residue "P ASP 37": "OD1" <-> "OD2" Residue "P GLU 43": "OE1" <-> "OE2" Residue "P ASP 64": "OD1" <-> "OD2" Residue "P ASP 73": "OD1" <-> "OD2" 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 ASP 111": "OD1" <-> "OD2" Residue "P GLU 120": "OE1" <-> "OE2" Residue "P GLU 127": "OE1" <-> "OE2" Residue "P GLU 135": "OE1" <-> "OE2" Residue "P ASP 142": "OD1" <-> "OD2" Residue "P GLU 145": "OE1" <-> "OE2" Residue "P GLU 149": "OE1" <-> "OE2" Residue "P ASP 154": "OD1" <-> "OD2" Residue "P TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 172": "OE1" <-> "OE2" Residue "P GLU 182": "OE1" <-> "OE2" Residue "P ASP 192": "OD1" <-> "OD2" Residue "P GLU 219": "OE1" <-> "OE2" Residue "P GLU 233": "OE1" <-> "OE2" Residue "P TYR 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 236": "OE1" <-> "OE2" Residue "P GLU 243": "OE1" <-> "OE2" Residue "P ASP 248": "OD1" <-> "OD2" Residue "P ASP 253": "OD1" <-> "OD2" Residue "P ASP 279": "OD1" <-> "OD2" Residue "P GLU 294": "OE1" <-> "OE2" Residue "P GLU 297": "OE1" <-> "OE2" Residue "P GLU 307": "OE1" <-> "OE2" Residue "P ARG 310": "NH1" <-> "NH2" Residue "P GLU 324": "OE1" <-> "OE2" Residue "P GLU 332": "OE1" <-> "OE2" Residue "P ASP 340": "OD1" <-> "OD2" Residue "P GLU 347": "OE1" <-> "OE2" Residue "P ASP 370": "OD1" <-> "OD2" Residue "P GLU 373": "OE1" <-> "OE2" Residue "P GLU 377": "OE1" <-> "OE2" Residue "P TYR 379": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 390": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 403": "OE1" <-> "OE2" Residue "P GLU 414": "OE1" <-> "OE2" Residue "P ASP 420": "OD1" <-> "OD2" Residue "P GLU 421": "OE1" <-> "OE2" Residue "P GLU 436": "OE1" <-> "OE2" Residue "P GLU 437": "OE1" <-> "OE2" Residue "Q GLU 9": "OE1" <-> "OE2" Residue "Q GLU 10": "OE1" <-> "OE2" Residue "Q GLU 24": "OE1" <-> "OE2" Residue "Q ASP 34": "OD1" <-> "OD2" Residue "Q ASP 47": "OD1" <-> "OD2" Residue "Q GLU 53": "OE1" <-> "OE2" Residue "Q GLU 60": "OE1" <-> "OE2" Residue "Q GLU 76": "OE1" <-> "OE2" Residue "Q PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 109": "OD1" <-> "OD2" Residue "Q ASP 113": "OD1" <-> "OD2" Residue "Q GLU 128": "OE1" <-> "OE2" Residue "Q PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 153": "OD1" <-> "OD2" Residue "Q GLU 164": "OE1" <-> "OE2" Residue "Q ASP 169": "OD1" <-> "OD2" Residue "Q ASP 170": "OD1" <-> "OD2" Residue "Q TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 217": "OE1" <-> "OE2" Residue "Q ASP 219": "OD1" <-> "OD2" Residue "Q GLU 228": "OE1" <-> "OE2" Residue "Q ASP 229": "OD1" <-> "OD2" Residue "Q ASP 231": "OD1" <-> "OD2" Residue "Q TYR 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 244": "OE1" <-> "OE2" Residue "Q TYR 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 277": "OD1" <-> "OD2" Residue "Q GLU 289": "OE1" <-> "OE2" Residue "Q ASP 297": "OD1" <-> "OD2" Residue "Q ASP 313": "OD1" <-> "OD2" Residue "Q TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 328": "OD1" <-> "OD2" Residue "Q PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 344": "OE1" <-> "OE2" Residue "Q GLU 352": "OE1" <-> "OE2" Residue "Q PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 358": "OE1" <-> "OE2" Residue "Q ASP 369": "OD1" <-> "OD2" Residue "Q TYR 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 406": "OD1" <-> "OD2" Residue "Q TYR 409": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 424": "OD1" <-> "OD2" Residue "R TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 25": "OE1" <-> "OE2" Residue "R GLU 28": "OE1" <-> "OE2" Residue "R GLU 45": "OE1" <-> "OE2" Residue "R GLU 48": "OE1" <-> "OE2" Residue "R PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 56": "OE1" <-> "OE2" Residue "R ASP 82": "OD1" <-> "OD2" Residue "R ASP 86": "OD1" <-> "OD2" Residue "R PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 124": "OD1" <-> "OD2" Residue "R GLU 125": "OE1" <-> "OE2" Residue "R TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 151": "OE1" <-> "OE2" Residue "R ASP 169": "OD1" <-> "OD2" Residue "R PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 189": "OE1" <-> "OE2" Residue "R GLU 192": "OE1" <-> "OE2" Residue "R ASP 203": "OD1" <-> "OD2" Residue "R GLU 205": "OE1" <-> "OE2" Residue "R PHE 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 233": "OD1" <-> "OD2" Residue "R GLU 242": "OE1" <-> "OE2" Residue "R GLU 262": "OE1" <-> "OE2" Residue "R ASP 265": "OD1" <-> "OD2" Residue "R GLU 275": "OE1" <-> "OE2" Residue "R TYR 301": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 332": "OE1" <-> "OE2" Residue "R GLU 389": "OE1" <-> "OE2" Residue "R ASP 394": "OD1" <-> "OD2" Residue "R ASP 408": "OD1" <-> "OD2" Residue "U ASP 20": "OD1" <-> "OD2" Residue "U GLU 23": "OE1" <-> "OE2" Residue "U GLU 29": "OE1" <-> "OE2" Residue "U ASP 40": "OD1" <-> "OD2" Residue "U GLU 58": "OE1" <-> "OE2" Residue "U ASP 64": "OD1" <-> "OD2" Residue "U GLU 74": "OE1" <-> "OE2" Residue "U GLU 78": "OE1" <-> "OE2" Residue "U TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 124": "OD1" <-> "OD2" Residue "U TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 145": "OD1" <-> "OD2" Residue "U GLU 151": "OE1" <-> "OE2" Residue "U PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 164": "OE1" <-> "OE2" Residue "U GLU 168": "OE1" <-> "OE2" Residue "U GLU 172": "OE1" <-> "OE2" Residue "U ASP 180": "OD1" <-> "OD2" Residue "U GLU 209": "OE1" <-> "OE2" Residue "U GLU 218": "OE1" <-> "OE2" Residue "U ASP 244": "OD1" <-> "OD2" Residue "U GLU 250": "OE1" <-> "OE2" Residue "U GLU 272": "OE1" <-> "OE2" Residue "U TYR 277": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 289": "OD1" <-> "OD2" Residue "U GLU 293": "OE1" <-> "OE2" Residue "O GLU 6": "OE1" <-> "OE2" Residue "O GLU 17": "OE1" <-> "OE2" Residue "O GLU 34": "OE1" <-> "OE2" Residue "O GLU 43": "OE1" <-> "OE2" Residue "O ASP 50": "OD1" <-> "OD2" Residue "O TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 71": "OD1" <-> "OD2" Residue "O ASP 88": "OD1" <-> "OD2" Residue "O ASP 91": "OD1" <-> "OD2" Residue "O GLU 94": "OE1" <-> "OE2" Residue "O ASP 100": "OD1" <-> "OD2" Residue "O ASP 110": "OD1" <-> "OD2" Residue "O ASP 121": "OD1" <-> "OD2" Residue "O ASP 130": "OD1" <-> "OD2" Residue "O GLU 132": "OE1" <-> "OE2" Residue "O ASP 142": "OD1" <-> "OD2" Residue "O ASP 151": "OD1" <-> "OD2" Residue "O ASP 158": "OD1" <-> "OD2" Residue "O ASP 161": "OD1" <-> "OD2" Residue "O ASP 184": "OD1" <-> "OD2" Residue "O GLU 200": "OE1" <-> "OE2" Residue "O ASP 216": "OD1" <-> "OD2" Residue "O ASP 225": "OD1" <-> "OD2" Residue "O GLU 232": "OE1" <-> "OE2" Residue "O ASP 245": "OD1" <-> "OD2" Residue "O TYR 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 284": "OE1" <-> "OE2" Residue "O PHE 301": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 311": "OE1" <-> "OE2" Residue "O ASP 322": "OD1" <-> "OD2" Residue "O ASP 342": "OD1" <-> "OD2" Residue "O ASP 361": "OD1" <-> "OD2" Residue "O ASP 368": "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 ASP 73": "OD1" <-> "OD2" Residue "H ASP 87": "OD1" <-> "OD2" Residue "H GLU 93": "OE1" <-> "OE2" Residue "H GLU 111": "OE1" <-> "OE2" Residue "H ASP 113": "OD1" <-> "OD2" Residue "H GLU 114": "OE1" <-> "OE2" Residue "H ASP 139": "OD1" <-> "OD2" Residue "H ASP 140": "OD1" <-> "OD2" Residue "H GLU 141": "OE1" <-> "OE2" Residue "H TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 167": "OD1" <-> "OD2" Residue "H GLU 169": "OE1" <-> "OE2" Residue "H ASP 205": "OD1" <-> "OD2" Residue "H GLU 219": "OE1" <-> "OE2" Residue "H GLU 223": "OE1" <-> "OE2" Residue "H GLU 233": "OE1" <-> "OE2" Residue "H PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 268": "OD1" <-> "OD2" Residue "H PHE 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 286": "OE1" <-> "OE2" Residue "H GLU 293": "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 PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 344": "OD1" <-> "OD2" Residue "H GLU 399": "OE1" <-> "OE2" Residue "H GLU 418": "OE1" <-> "OE2" Residue "H TYR 466": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 63": "OE1" <-> "OE2" Residue "I GLU 72": "OE1" <-> "OE2" Residue "I GLU 73": "OE1" <-> "OE2" Residue "I PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 92": "OE1" <-> "OE2" Residue "I GLU 110": "OE1" <-> "OE2" Residue "I ASP 116": "OD1" <-> "OD2" Residue "I ASP 127": "OD1" <-> "OD2" Residue "I TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 142": "OE1" <-> "OE2" Residue "I ASP 162": "OD1" <-> "OD2" Residue "I GLU 179": "OE1" <-> "OE2" Residue "I GLU 188": "OE1" <-> "OE2" Residue "I GLU 196": "OE1" <-> "OE2" Residue "I GLU 199": "OE1" <-> "OE2" Residue "I GLU 206": "OE1" <-> "OE2" Residue "I ASP 259": "OD1" <-> "OD2" Residue "I PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 273": "OE1" <-> "OE2" Residue "I ASP 282": "OD1" <-> "OD2" Residue "I GLU 283": "OE1" <-> "OE2" Residue "I ASP 293": "OD1" <-> "OD2" Residue "I GLU 299": "OE1" <-> "OE2" Residue "I PHE 316": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 321": "OD1" <-> "OD2" Residue "I ASP 335": "OD1" <-> "OD2" Residue "I PHE 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 351": "OE1" <-> "OE2" Residue "I ASP 354": "OD1" <-> "OD2" Residue "I GLU 373": "OE1" <-> "OE2" Residue "I ASP 385": "OD1" <-> "OD2" Residue "I ASP 386": "OD1" <-> "OD2" Residue "I ASP 391": "OD1" <-> "OD2" Residue "I GLU 398": "OE1" <-> "OE2" Residue "I GLU 406": "OE1" <-> "OE2" Residue "I ASP 415": "OD1" <-> "OD2" Residue "I GLU 421": "OE1" <-> "OE2" Residue "I GLU 429": "OE1" <-> "OE2" Residue "I GLU 430": "OE1" <-> "OE2" Residue "K ASP 46": "OD1" <-> "OD2" Residue "K TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 55": "OE1" <-> "OE2" Residue "K TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 59": "OE1" <-> "OE2" Residue "K ASP 66": "OD1" <-> "OD2" Residue "K GLU 71": "OE1" <-> "OE2" Residue "K GLU 78": "OE1" <-> "OE2" Residue "K GLU 84": "OE1" <-> "OE2" Residue "K GLU 85": "OE1" <-> "OE2" Residue "K ASP 127": "OD1" <-> "OD2" Residue "K GLU 129": "OE1" <-> "OE2" Residue "K ASP 148": "OD1" <-> "OD2" Residue "K ASP 153": "OD1" <-> "OD2" Residue "K ASP 155": "OD1" <-> "OD2" Residue "K GLU 163": "OE1" <-> "OE2" Residue "K GLU 165": "OE1" <-> "OE2" Residue "K GLU 183": "OE1" <-> "OE2" Residue "K GLU 186": "OE1" <-> "OE2" Residue "K ASP 196": "OD1" <-> "OD2" Residue "K GLU 199": "OE1" <-> "OE2" Residue "K ASP 204": "OD1" <-> "OD2" Residue "K PHE 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 307": "OD1" <-> "OD2" Residue "K ASP 335": "OD1" <-> "OD2" Residue "K PHE 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 348": "OE1" <-> "OE2" Residue "K GLU 389": "OE1" <-> "OE2" Residue "K TYR 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 406": "OD1" <-> "OD2" Residue "K GLU 408": "OE1" <-> "OE2" Residue "K GLU 409": "OE1" <-> "OE2" Residue "K ASP 418": "OD1" <-> "OD2" Residue "K ASP 422": "OD1" <-> "OD2" Residue "K ASP 425": "OD1" <-> "OD2" Residue "K PHE 426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 85": "OE1" <-> "OE2" Residue "L ASP 89": "OD1" <-> "OD2" Residue "L ASP 94": "OD1" <-> "OD2" Residue "L GLU 111": "OE1" <-> "OE2" Residue "L TYR 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 136": "OD1" <-> "OD2" Residue "L ASP 149": "OD1" <-> "OD2" Residue "L TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 174": "OE1" <-> "OE2" Residue "L PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 188": "OE1" <-> "OE2" Residue "L GLU 198": "OE1" <-> "OE2" Residue "L PHE 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 253": "OD1" <-> "OD2" Residue "L PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 272": "OE1" <-> "OE2" Residue "L PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 281": "OD1" <-> "OD2" Residue "L GLU 282": "OE1" <-> "OE2" Residue "L PHE 291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 313": "OD1" <-> "OD2" Residue "L ASP 331": "OD1" <-> "OD2" Residue "L ASP 344": "OD1" <-> "OD2" Residue "L GLU 348": "OE1" <-> "OE2" Residue "L GLU 354": "OE1" <-> "OE2" Residue "L GLU 359": "OE1" <-> "OE2" Residue "L PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 375": "OD1" <-> "OD2" Residue "L PHE 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 377": "OE1" <-> "OE2" Residue "L ASP 384": "OD1" <-> "OD2" Residue "L PHE 386": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 390": "OD1" <-> "OD2" Residue "L GLU 397": "OE1" <-> "OE2" Residue "L ASP 413": "OD1" <-> "OD2" Residue "L ASP 414": "OD1" <-> "OD2" Residue "L GLU 429": "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 ASP 19": "OD1" <-> "OD2" Residue "M GLU 29": "OE1" <-> "OE2" Residue "M GLU 54": "OE1" <-> "OE2" Residue "M GLU 67": "OE1" <-> "OE2" Residue "M TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 92": "OE1" <-> "OE2" Residue "M ASP 93": "OD1" <-> "OD2" Residue "M GLU 95": "OE1" <-> "OE2" Residue "M GLU 98": "OE1" <-> "OE2" Residue "M ASP 136": "OD1" <-> "OD2" Residue "M ASP 138": "OD1" <-> "OD2" Residue "M ASP 144": "OD1" <-> "OD2" Residue "M ASP 151": "OD1" <-> "OD2" Residue "M TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 162": "OE1" <-> "OE2" Residue "M GLU 171": "OE1" <-> "OE2" Residue "M GLU 178": "OE1" <-> "OE2" Residue "M TYR 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 182": "OD1" <-> "OD2" Residue "M GLU 195": "OE1" <-> "OE2" Residue "M ASP 209": "OD1" <-> "OD2" Residue "M TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 258": "OE1" <-> "OE2" Residue "M PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 272": "OE1" <-> "OE2" Residue "M PHE 291": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 298": "OD1" <-> "OD2" Residue "M ASP 318": "OD1" <-> "OD2" Residue "M ASP 355": "OD1" <-> "OD2" Residue "M ASP 371": "OD1" <-> "OD2" Residue "M GLU 378": "OE1" <-> "OE2" Residue "M ASP 384": "OD1" <-> "OD2" Residue "M GLU 413": "OE1" <-> "OE2" Residue "M PHE 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 417": "OE1" <-> "OE2" Residue "M ARG 425": "NH1" <-> "NH2" Residue "M TYR 433": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 29": "OE1" <-> "OE2" Residue "J GLU 45": "OE1" <-> "OE2" Residue "J ASP 53": "OD1" <-> "OD2" Residue "J GLU 61": "OE1" <-> "OE2" Residue "J GLU 67": "OE1" <-> "OE2" Residue "J GLU 74": "OE1" <-> "OE2" Residue "J ASP 81": "OD1" <-> "OD2" Residue "J GLU 91": "OE1" <-> "OE2" Residue "J TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 118": "OD1" <-> "OD2" Residue "J GLU 127": "OE1" <-> "OE2" Residue "J ASP 131": "OD1" <-> "OD2" Residue "J GLU 140": "OE1" <-> "OE2" Residue "J TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 162": "OE1" <-> "OE2" Residue "J GLU 165": "OE1" <-> "OE2" Residue "J GLU 172": "OE1" <-> "OE2" Residue "J ASP 207": "OD1" <-> "OD2" Residue "J PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 248": "OD1" <-> "OD2" Residue "J GLU 249": "OE1" <-> "OE2" Residue "J ASP 265": "OD1" <-> "OD2" Residue "J ASP 280": "OD1" <-> "OD2" Residue "J ASP 298": "OD1" <-> "OD2" Residue "J ASP 301": "OD1" <-> "OD2" Residue "J ARG 306": "NH1" <-> "NH2" Residue "J ASP 311": "OD1" <-> "OD2" Residue "J GLU 315": "OE1" <-> "OE2" Residue "J PHE 316": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 348": "OE1" <-> "OE2" Residue "J ASP 357": "OD1" <-> "OD2" Residue "J TYR 368": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 381": "OD1" <-> "OD2" Residue "J GLU 383": "OE1" <-> "OE2" Residue "J GLU 395": "OE1" <-> "OE2" Residue "J PHE 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.28s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 110471 Number of models: 1 Model: "" Number of chains: 53 Chain: "a" Number of atoms: 1913 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1913 Classifications: {'peptide': 242} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 231} Chain: "b" Number of atoms: 1881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1881 Classifications: {'peptide': 246} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 233} 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: 1883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1883 Classifications: {'peptide': 244} Modifications used: {'COO': 1} Link IDs: {'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: 1897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1897 Classifications: {'peptide': 244} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 234} 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: 1913 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1913 Classifications: {'peptide': 242} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 231} Chain: "B" Number of atoms: 1881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1881 Classifications: {'peptide': 246} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 233} 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: 1863 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1863 Classifications: {'peptide': 238} Link IDs: {'PTRANS': 10, 'TRANS': 227} Chain: "E" Number of atoms: 1883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1883 Classifications: {'peptide': 244} Modifications used: {'COO': 1} Link IDs: {'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: 1897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1897 Classifications: {'peptide': 244} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 234} 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: {'PTRANS': 7, 'TRANS': 258} 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: 7006 Number of conformers: 1 Conformer: "" Number of residues, atoms: 906, 7006 Classifications: {'peptide': 906} Modifications used: {'COO': 1} 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: {'PTRANS': 24, 'TRANS': 897} 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: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 404} Chain: "I" Number of atoms: 3022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 3022 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 15, 'TRANS': 367} Chain: "K" Number of atoms: 3113 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3113 Classifications: {'peptide': 394} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 15, 'TRANS': 376} 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: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 370} 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: {'PCIS': 2, 'PTRANS': 13, 'TRANS': 405} Chain: "J" Number of atoms: 3171 Number of conformers: 1 Conformer: "" Number of residues, atoms: 405, 3171 Classifications: {'peptide': 405} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 388} Chain: "H" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 40.86, per 1000 atoms: 0.37 Number of scatterers: 110471 At special positions: 0 Unit cell: (342.24, 241.5, 211.14, 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 397 16.00 P 17 15.00 Mg 6 11.99 O 21567 8.00 N 18718 7.00 C 69766 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: 28.33 Conformation dependent library (CDL) restraints added in 14.2 seconds 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Skipped Input volumes are d-peptide like pdb=" CB LEU Z 748 " Number of C-beta restraints generated: 26216 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: 540 helices and 91 sheets defined 57.5% alpha, 12.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 46.63 Creating SS restraints... Processing helix chain 'a' and resid 10 through 16 removed outlier: 5.763A pdb=" N ARG a 14 " --> pdb=" O ALA a 10 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N HIS a 15 " --> pdb=" O GLY a 11 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N ILE a 16 " --> pdb=" O TYR a 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 10 through 16' Processing helix chain 'a' and resid 25 through 36 removed outlier: 3.641A pdb=" N GLU a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ALA a 31 " --> pdb=" O GLN a 27 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N PHE a 32 " --> pdb=" O VAL a 28 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS a 33 " --> pdb=" O GLU a 29 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR a 35 " --> pdb=" O ALA a 31 " (cutoff:3.500A) removed outlier: 5.700A pdb=" N ASN a 36 " --> pdb=" O PHE a 32 " (cutoff:3.500A) Processing helix chain 'a' and resid 87 through 108 removed outlier: 3.867A pdb=" N ASN a 92 " --> pdb=" O PRO a 88 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG a 105 " --> pdb=" O ALA a 101 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N TYR a 106 " --> pdb=" O ALA a 102 " (cutoff:3.500A) Processing helix chain 'a' and resid 113 through 132 removed outlier: 4.673A pdb=" N ALA a 132 " --> pdb=" O TYR a 128 " (cutoff:3.500A) Processing helix chain 'a' and resid 174 through 190 removed outlier: 4.122A pdb=" N ILE a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) Processing helix chain 'a' and resid 198 through 215 removed outlier: 3.706A pdb=" N VAL a 202 " --> pdb=" O SER a 198 " (cutoff:3.500A) Processing helix chain 'a' and resid 219 through 224 removed outlier: 3.651A pdb=" N LEU a 223 " --> pdb=" O SER a 219 " (cutoff:3.500A) removed outlier: 5.374A 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: 3.623A pdb=" N GLU a 243 " --> pdb=" O GLU a 239 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG a 244 " --> pdb=" O ASN a 240 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLN a 251 " --> pdb=" O ALA a 247 " (cutoff:3.500A) Processing helix chain 'A' and resid 10 through 16 removed outlier: 7.345A pdb=" N ARG A 14 " --> pdb=" O ALA A 10 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N HIS A 15 " --> pdb=" O GLY A 11 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N ILE A 16 " --> pdb=" O TYR A 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 10 through 16' Processing helix chain 'A' and resid 25 through 36 removed outlier: 3.577A pdb=" N ALA A 31 " --> pdb=" O GLN A 27 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N PHE A 32 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS A 33 " --> pdb=" O GLU A 29 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N THR A 35 " --> pdb=" O ALA A 31 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ASN A 36 " --> pdb=" O PHE A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 108 removed outlier: 3.620A pdb=" N ASN A 92 " --> pdb=" O PRO A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 132 removed outlier: 5.216A pdb=" N ALA A 132 " --> pdb=" O TYR A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 190 removed outlier: 3.986A pdb=" N ASN A 181 " --> pdb=" O GLU A 177 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 215 removed outlier: 3.655A pdb=" N VAL A 202 " --> pdb=" O SER A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 219 through 224 removed outlier: 4.035A pdb=" N LEU A 223 " --> pdb=" O SER A 219 " (cutoff:3.500A) removed outlier: 5.888A 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: 4.914A pdb=" N GLN A 251 " --> pdb=" O ALA A 247 " (cutoff:3.500A) Processing helix chain 'b' and resid 18 through 32 removed outlier: 3.807A pdb=" N ASP b 22 " --> pdb=" O LEU b 18 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL b 28 " --> pdb=" O ALA b 24 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS b 29 " --> pdb=" O LEU b 25 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN b 30 " --> pdb=" O THR b 26 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLY b 31 " --> pdb=" O ALA b 27 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N VAL b 32 " --> pdb=" O VAL b 28 " (cutoff:3.500A) Processing helix chain 'b' and resid 57 through 62 removed outlier: 5.095A 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 96 removed outlier: 3.796A pdb=" N TYR b 82 " --> pdb=" O MET b 78 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ARG b 83 " --> pdb=" O GLY b 79 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL b 84 " --> pdb=" O PRO b 80 " (cutoff:3.500A) Processing helix chain 'b' and resid 106 through 124 removed outlier: 3.503A pdb=" N ALA b 121 " --> pdb=" O ILE b 117 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N THR b 122 " --> pdb=" O MET b 118 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER b 124 " --> pdb=" O GLU b 120 " (cutoff:3.500A) Processing helix chain 'b' and resid 167 through 179 removed outlier: 3.503A pdb=" N THR b 173 " --> pdb=" O VAL b 169 " (cutoff:3.500A) Processing helix chain 'b' and resid 184 through 201 removed outlier: 3.535A pdb=" N HIS b 190 " --> pdb=" O GLU b 186 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU b 198 " --> pdb=" O LEU b 194 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N SER b 199 " --> pdb=" O THR b 195 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL b 200 " --> pdb=" O LEU b 196 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLU b 201 " --> pdb=" O LYS b 197 " (cutoff:3.500A) Processing helix chain 'b' and resid 205 through 210 removed outlier: 5.875A pdb=" N GLU b 210 " --> pdb=" O GLY b 206 " (cutoff:3.500A) Processing helix chain 'b' and resid 218 through 223 removed outlier: 3.900A pdb=" N LEU b 222 " --> pdb=" O ASN b 218 " (cutoff:3.500A) removed outlier: 4.929A 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: 3.536A pdb=" N ARG b 246 " --> pdb=" O GLU b 242 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU b 247 " --> pdb=" O ILE b 243 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU b 248 " --> pdb=" O ASN b 244 " (cutoff:3.500A) Processing helix chain 'b' and resid 97 through 102 removed outlier: 5.189A pdb=" N GLY b 102 " --> pdb=" O TYR b 97 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 97 through 102' Processing helix chain 'B' and resid 18 through 32 removed outlier: 3.720A pdb=" N ASP B 22 " --> pdb=" O LEU B 18 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL B 28 " --> pdb=" O ALA B 24 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLN B 30 " --> pdb=" O THR B 26 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY B 31 " --> pdb=" O ALA B 27 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N VAL B 32 " --> pdb=" O VAL B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 57 through 62 removed outlier: 4.706A pdb=" N LEU B 61 " --> pdb=" O MET B 57 " (cutoff:3.500A) removed outlier: 6.001A 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 96 removed outlier: 3.631A pdb=" N ARG B 83 " --> pdb=" O GLY B 79 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 124 removed outlier: 3.643A pdb=" N ALA B 121 " --> pdb=" O ILE B 117 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N SER B 124 " --> pdb=" O GLU B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 167 through 179 removed outlier: 4.172A pdb=" N THR B 173 " --> pdb=" O VAL B 169 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N PHE B 174 " --> pdb=" O ALA B 170 " (cutoff:3.500A) Processing helix chain 'B' and resid 184 through 201 removed outlier: 3.760A pdb=" N GLU B 198 " --> pdb=" O LEU B 194 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N SER B 199 " --> pdb=" O THR B 195 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N VAL B 200 " --> pdb=" O LEU B 196 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLU B 201 " --> pdb=" O LYS B 197 " (cutoff:3.500A) Processing helix chain 'B' and resid 205 through 210 removed outlier: 6.241A pdb=" N GLU B 210 " --> pdb=" O GLY B 206 " (cutoff:3.500A) Processing helix chain 'B' and resid 218 through 223 removed outlier: 4.064A pdb=" N LEU B 222 " --> pdb=" O ASN B 218 " (cutoff:3.500A) removed outlier: 4.112A 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 Processing helix chain 'B' and resid 97 through 102 removed outlier: 4.593A pdb=" N GLY B 102 " --> pdb=" O TYR B 97 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 97 through 102' Processing helix chain 'c' and resid 19 through 33 removed outlier: 3.921A pdb=" N GLU c 23 " --> pdb=" O LEU c 19 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE c 29 " --> pdb=" O ALA c 25 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N SER c 30 " --> pdb=" O LEU c 26 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N HIS c 31 " --> pdb=" O GLU c 27 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ALA c 32 " --> pdb=" O SER c 28 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N GLY c 33 " --> pdb=" O ILE c 29 " (cutoff:3.500A) Processing helix chain 'c' and resid 82 through 102 removed outlier: 4.228A pdb=" N ILE c 86 " --> pdb=" O ALA c 82 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU c 87 " --> pdb=" O ASP c 83 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASN c 89 " --> pdb=" O GLU c 85 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LEU c 99 " --> pdb=" O ALA c 95 " (cutoff:3.500A) Processing helix chain 'c' and resid 107 through 125 removed outlier: 3.762A pdb=" N LEU c 111 " --> pdb=" O PRO c 107 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU c 115 " --> pdb=" O LEU c 111 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR c 122 " --> pdb=" O ILE c 118 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N THR c 123 " --> pdb=" O LYS c 119 " (cutoff:3.500A) Processing helix chain 'c' and resid 168 through 180 removed outlier: 3.821A pdb=" N ASP c 179 " --> pdb=" O LEU c 175 " (cutoff:3.500A) Processing helix chain 'c' and resid 185 through 202 removed outlier: 4.023A pdb=" N LYS c 199 " --> pdb=" O LYS c 195 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N ASP c 202 " --> pdb=" O SER c 198 " (cutoff:3.500A) Processing helix chain 'c' and resid 207 through 212 removed outlier: 3.534A pdb=" N LEU c 211 " --> pdb=" O THR c 207 " (cutoff:3.500A) removed outlier: 5.273A 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 217 through 222 removed outlier: 6.625A pdb=" N ASN c 221 " --> pdb=" O ARG c 217 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ASP c 222 " --> pdb=" O LYS c 218 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 217 through 222' Processing helix chain 'c' and resid 231 through 243 removed outlier: 3.547A pdb=" N ILE c 235 " --> pdb=" O LYS c 231 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS c 236 " --> pdb=" O PRO c 232 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP c 237 " --> pdb=" O GLN c 233 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE c 238 " --> pdb=" O GLU c 234 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL c 240 " --> pdb=" O LYS c 236 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 33 removed outlier: 4.153A pdb=" N ILE C 29 " --> pdb=" O ALA C 25 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N SER C 30 " --> pdb=" O LEU C 26 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N HIS C 31 " --> pdb=" O GLU C 27 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N ALA C 32 " --> pdb=" O SER C 28 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N GLY C 33 " --> pdb=" O ILE C 29 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 102 removed outlier: 3.915A pdb=" N ILE C 86 " --> pdb=" O ALA C 82 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU C 87 " --> pdb=" O ASP C 83 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU C 99 " --> pdb=" O ALA C 95 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 125 removed outlier: 3.717A pdb=" N THR C 123 " --> pdb=" O LYS C 119 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 180 removed outlier: 3.609A pdb=" N ASP C 179 " --> pdb=" O LEU C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 185 through 202 removed outlier: 3.829A pdb=" N LYS C 199 " --> pdb=" O LYS C 195 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N ASP C 202 " --> pdb=" O SER C 198 " (cutoff:3.500A) Processing helix chain 'C' and resid 207 through 212 removed outlier: 3.712A pdb=" N LEU C 211 " --> pdb=" O THR C 207 " (cutoff:3.500A) removed outlier: 4.978A 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 217 through 222 removed outlier: 6.735A pdb=" N ASN C 221 " --> pdb=" O ARG C 217 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 243 removed outlier: 3.513A pdb=" N LEU C 239 " --> pdb=" O ILE C 235 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N VAL C 240 " --> pdb=" O LYS C 236 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS C 241 " --> pdb=" O ASP C 237 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR C 242 " --> pdb=" O ILE C 238 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 31 removed outlier: 3.545A pdb=" N GLU d 21 " --> pdb=" O ILE d 17 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU d 25 " --> pdb=" O GLU d 21 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL d 27 " --> pdb=" O ALA d 23 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N LYS d 28 " --> pdb=" O LEU d 24 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ARG d 29 " --> pdb=" O GLU d 25 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLY d 30 " --> pdb=" O ALA d 26 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N THR d 31 " --> pdb=" O VAL d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 79 through 100 removed outlier: 4.359A pdb=" N ILE d 84 " --> pdb=" O ALA d 80 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU d 85 " --> pdb=" O ASP d 81 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU d 92 " --> pdb=" O LYS d 88 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ARG d 97 " --> pdb=" O ALA d 93 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU d 98 " --> pdb=" O GLN d 94 " (cutoff:3.500A) Processing helix chain 'd' and resid 105 through 124 removed outlier: 3.796A pdb=" N ARG d 111 " --> pdb=" O GLU d 107 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLN d 117 " --> pdb=" O VAL d 113 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N GLY d 124 " --> pdb=" O TYR d 120 " (cutoff:3.500A) Processing helix chain 'd' and resid 167 through 179 removed outlier: 3.952A pdb=" N VAL d 171 " --> pdb=" O ASN d 167 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N PHE d 174 " --> pdb=" O THR d 170 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS d 177 " --> pdb=" O GLU d 173 " (cutoff:3.500A) Processing helix chain 'd' and resid 187 through 204 removed outlier: 3.528A pdb=" N CYS d 191 " --> pdb=" O THR d 187 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N GLU d 201 " --> pdb=" O ARG d 197 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N VAL d 202 " --> pdb=" O SER d 198 " (cutoff:3.500A) Processing helix chain 'd' and resid 206 through 211 removed outlier: 5.913A pdb=" N ILE d 210 " --> pdb=" O GLY d 206 " (cutoff:3.500A) removed outlier: 6.104A 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: 3.695A pdb=" N TYR d 232 " --> pdb=" O GLU d 228 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLN d 235 " --> pdb=" O GLN d 231 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS d 240 " --> pdb=" O ILE d 236 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS d 248 " --> pdb=" O GLN d 244 " (cutoff:3.500A) Processing helix chain 'e' and resid 21 through 34 removed outlier: 3.976A pdb=" N SER e 27 " --> pdb=" O GLN e 23 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEU e 28 " --> pdb=" O VAL e 24 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLU e 29 " --> pdb=" O GLU e 25 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA e 30 " --> pdb=" O TYR e 26 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE e 31 " --> pdb=" O SER e 27 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LYS e 32 " --> pdb=" O LEU e 28 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU e 33 " --> pdb=" O GLU e 29 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLY e 34 " --> pdb=" O ALA e 30 " (cutoff:3.500A) Processing helix chain 'e' and resid 60 through 65 removed outlier: 4.517A pdb=" N ILE e 64 " --> pdb=" O GLU e 60 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N GLU e 65 " --> pdb=" O SER e 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 60 through 65' Processing helix chain 'e' and resid 81 through 103 removed outlier: 4.048A pdb=" N SER e 87 " --> pdb=" O ALA e 83 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 122 removed outlier: 3.539A pdb=" N VAL e 116 " --> pdb=" O LEU e 112 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU e 119 " --> pdb=" O SER e 115 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU e 121 " --> pdb=" O CYS e 117 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N ARG e 122 " --> pdb=" O ASP e 118 " (cutoff:3.500A) Processing helix chain 'e' and resid 175 through 187 removed outlier: 3.844A pdb=" N ALA e 181 " --> pdb=" O GLU e 177 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASN e 185 " --> pdb=" O ALA e 181 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TRP e 187 " --> pdb=" O LEU e 183 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 208 removed outlier: 3.567A pdb=" N LEU e 198 " --> pdb=" O LYS e 194 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN e 206 " --> pdb=" O LYS e 202 " (cutoff:3.500A) Processing helix chain 'e' and resid 232 through 250 removed outlier: 3.754A pdb=" N LEU e 239 " --> pdb=" O LYS e 235 " (cutoff:3.500A) Processing helix chain 'E' and resid 21 through 34 removed outlier: 3.829A pdb=" N SER E 27 " --> pdb=" O GLN E 23 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU E 28 " --> pdb=" O VAL E 24 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU E 29 " --> pdb=" O GLU E 25 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N ALA E 30 " --> pdb=" O TYR E 26 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE E 31 " --> pdb=" O SER E 27 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS E 32 " --> pdb=" O LEU E 28 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N GLY E 34 " --> pdb=" O ALA E 30 " (cutoff:3.500A) Processing helix chain 'E' and resid 60 through 65 removed outlier: 3.834A pdb=" N ILE E 64 " --> pdb=" O GLU E 60 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N GLU E 65 " --> pdb=" O SER E 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 60 through 65' Processing helix chain 'E' and resid 81 through 103 removed outlier: 3.786A pdb=" N SER E 87 " --> pdb=" O ALA E 83 " (cutoff:3.500A) Processing helix chain 'E' and resid 108 through 122 removed outlier: 3.590A pdb=" N LEU E 119 " --> pdb=" O SER E 115 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA E 120 " --> pdb=" O VAL E 116 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ARG E 122 " --> pdb=" O ASP E 118 " (cutoff:3.500A) Processing helix chain 'E' and resid 175 through 187 removed outlier: 3.849A pdb=" N ALA E 181 " --> pdb=" O GLU E 177 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLU E 182 " --> pdb=" O GLY E 178 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N TRP E 187 " --> pdb=" O LEU E 183 " (cutoff:3.500A) Processing helix chain 'E' and resid 192 through 208 removed outlier: 3.559A pdb=" N LEU E 198 " --> pdb=" O LYS E 194 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU E 201 " --> pdb=" O GLU E 197 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN E 206 " --> pdb=" O LYS E 202 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL E 207 " --> pdb=" O ILE E 203 " (cutoff:3.500A) Processing helix chain 'E' and resid 232 through 250 Processing helix chain 'f' and resid 19 through 33 removed outlier: 3.895A pdb=" N GLU f 27 " --> pdb=" O GLU f 23 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ILE f 29 " --> pdb=" O ALA f 25 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS f 30 " --> pdb=" O LEU f 26 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLY f 32 " --> pdb=" O ALA f 28 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N SER f 33 " --> pdb=" O ILE f 29 " (cutoff:3.500A) Processing helix chain 'f' and resid 78 through 99 removed outlier: 4.290A pdb=" N VAL f 83 " --> pdb=" O PRO f 79 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU f 84 " --> pdb=" O ASP f 80 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR f 87 " --> pdb=" O VAL f 83 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N CYS f 92 " --> pdb=" O LEU f 88 " (cutoff:3.500A) Processing helix chain 'f' and resid 104 through 122 removed outlier: 3.933A pdb=" N GLN f 117 " --> pdb=" O CYS f 113 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS f 118 " --> pdb=" O ASP f 114 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N ASN f 119 " --> pdb=" O LYS f 115 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N THR f 120 " --> pdb=" O ALA f 116 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N SER f 122 " --> pdb=" O LYS f 118 " (cutoff:3.500A) Processing helix chain 'f' and resid 164 through 176 removed outlier: 4.741A pdb=" N ALA f 168 " --> pdb=" O ARG f 164 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 183 removed outlier: 5.448A pdb=" N ASP f 183 " --> pdb=" O PHE f 179 " (cutoff:3.500A) Processing helix chain 'f' and resid 185 through 202 removed outlier: 3.992A pdb=" N LEU f 189 " --> pdb=" O ASN f 185 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU f 195 " --> pdb=" O LYS f 191 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLN f 199 " --> pdb=" O GLU f 195 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N SER f 200 " --> pdb=" O ALA f 196 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ARG f 202 " --> pdb=" O SER f 198 " (cutoff:3.500A) Processing helix chain 'f' and resid 207 through 212 removed outlier: 5.384A pdb=" N SER f 212 " --> pdb=" O VAL f 208 " (cutoff:3.500A) Processing helix chain 'f' and resid 227 through 234 removed outlier: 3.939A pdb=" N ALA f 231 " --> pdb=" O GLY f 227 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N LYS f 232 " --> pdb=" O GLU f 228 " (cutoff:3.500A) removed outlier: 5.360A pdb=" N TYR f 233 " --> pdb=" O ALA f 229 " (cutoff:3.500A) Processing helix chain 'F' and resid 19 through 33 removed outlier: 3.656A pdb=" N ILE F 29 " --> pdb=" O ALA F 25 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS F 30 " --> pdb=" O LEU F 26 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N SER F 33 " --> pdb=" O ILE F 29 " (cutoff:3.500A) Processing helix chain 'F' and resid 78 through 99 removed outlier: 3.923A pdb=" N VAL F 83 " --> pdb=" O PRO F 79 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU F 84 " --> pdb=" O ASP F 80 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 122 removed outlier: 3.938A pdb=" N ASN F 119 " --> pdb=" O LYS F 115 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER F 122 " --> pdb=" O LYS F 118 " (cutoff:3.500A) Processing helix chain 'F' and resid 164 through 176 removed outlier: 4.775A pdb=" N ALA F 168 " --> pdb=" O ARG F 164 " (cutoff:3.500A) Processing helix chain 'F' and resid 177 through 183 removed outlier: 3.678A pdb=" N ILE F 182 " --> pdb=" O THR F 178 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ASP F 183 " --> pdb=" O PHE F 179 " (cutoff:3.500A) Processing helix chain 'F' and resid 185 through 202 removed outlier: 4.072A pdb=" N LEU F 189 " --> pdb=" O ASN F 185 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN F 199 " --> pdb=" O GLU F 195 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU F 201 " --> pdb=" O ILE F 197 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N ARG F 202 " --> pdb=" O SER F 198 " (cutoff:3.500A) Processing helix chain 'F' and resid 207 through 212 removed outlier: 3.681A pdb=" N LEU F 211 " --> pdb=" O THR F 207 " (cutoff:3.500A) removed outlier: 6.311A 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 234 removed outlier: 4.055A pdb=" N ALA F 231 " --> pdb=" O GLY F 227 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N LYS F 232 " --> pdb=" O GLU F 228 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N TYR F 233 " --> pdb=" O ALA F 229 " (cutoff:3.500A) Processing helix chain 'g' and resid 21 through 35 removed outlier: 3.699A pdb=" N GLU g 25 " --> pdb=" O ASN g 21 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN g 33 " --> pdb=" O LYS g 29 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLY g 34 " --> pdb=" O ALA g 30 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N THR g 35 " --> pdb=" O VAL g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 81 through 104 removed outlier: 3.656A pdb=" N VAL g 89 " --> pdb=" O GLY g 85 " (cutoff:3.500A) Processing helix chain 'g' and resid 108 through 127 removed outlier: 3.610A pdb=" N ALA g 113 " --> pdb=" O ILE g 109 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASP g 114 " --> pdb=" O PRO g 110 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLN g 118 " --> pdb=" O ASP g 114 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR g 119 " --> pdb=" O ARG g 115 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TYR g 126 " --> pdb=" O ALA g 122 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N ASN g 127 " --> pdb=" O HIS g 123 " (cutoff:3.500A) Processing helix chain 'g' and resid 168 through 183 removed outlier: 3.537A pdb=" N ALA g 174 " --> pdb=" O GLN g 170 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS g 178 " --> pdb=" O ALA g 174 " (cutoff:3.500A) Processing helix chain 'g' and resid 189 through 208 removed outlier: 4.016A pdb=" N LYS g 194 " --> pdb=" O ARG g 190 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA g 197 " --> pdb=" O VAL g 193 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ILE g 200 " --> pdb=" O ALA g 196 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N GLU g 205 " --> pdb=" O TYR g 201 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N ASP g 206 " --> pdb=" O LEU g 202 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ASN g 207 " --> pdb=" O ALA g 203 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LYS g 208 " --> pdb=" O HIS g 204 " (cutoff:3.500A) Processing helix chain 'g' and resid 233 through 248 Processing helix chain 'g' and resid 220 through 225 Processing helix chain 'G' and resid 21 through 35 removed outlier: 3.523A pdb=" N GLU G 25 " --> pdb=" O ASN G 21 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N VAL G 28 " --> pdb=" O VAL G 24 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS G 29 " --> pdb=" O GLU G 25 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA G 30 " --> pdb=" O TYR G 26 " (cutoff:3.500A) removed outlier: 5.178A pdb=" N THR G 35 " --> pdb=" O VAL G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 81 through 104 removed outlier: 3.604A pdb=" N ARG G 91 " --> pdb=" O HIS G 87 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 127 removed outlier: 3.581A pdb=" N HIS G 123 " --> pdb=" O TYR G 119 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR G 124 " --> pdb=" O VAL G 120 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N TYR G 126 " --> pdb=" O ALA G 122 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N ASN G 127 " --> pdb=" O HIS G 123 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 183 removed outlier: 3.921A pdb=" N ALA G 174 " --> pdb=" O GLN G 170 " (cutoff:3.500A) Processing helix chain 'G' and resid 189 through 208 removed outlier: 3.797A pdb=" N LYS G 194 " --> pdb=" O ARG G 190 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA G 197 " --> pdb=" O VAL G 193 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LYS G 198 " --> pdb=" O LYS G 194 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N GLU G 205 " --> pdb=" O TYR G 201 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N ASP G 206 " --> pdb=" O LEU G 202 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ASN G 207 " --> pdb=" O ALA G 203 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS G 208 " --> pdb=" O HIS G 204 " (cutoff:3.500A) Processing helix chain 'G' and resid 233 through 248 Processing helix chain 'G' and resid 220 through 225 Processing helix chain 'h' and resid 57 through 79 Processing helix chain 'h' and resid 83 through 99 removed outlier: 3.861A pdb=" N SER h 89 " --> pdb=" O GLU h 85 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N VAL h 90 " --> pdb=" O THR h 86 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N PHE h 91 " --> pdb=" O ALA h 87 " (cutoff:3.500A) Processing helix chain 'h' and resid 137 through 144 removed outlier: 5.140A pdb=" N THR h 141 " --> pdb=" O GLY h 137 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N PHE h 142 " --> pdb=" O SER h 138 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILE h 143 " --> pdb=" O GLY h 139 " (cutoff:3.500A) Processing helix chain 'h' and resid 145 through 151 Processing helix chain 'h' and resid 156 through 175 Processing helix chain 'h' and resid 198 through 205 removed outlier: 4.690A pdb=" N GLN h 204 " --> pdb=" O ASP h 200 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N LEU h 205 " --> pdb=" O GLU h 201 " (cutoff:3.500A) Processing helix chain '1' and resid 57 through 79 removed outlier: 3.691A pdb=" N ILE 1 67 " --> pdb=" O ALA 1 63 " (cutoff:3.500A) Processing helix chain '1' and resid 83 through 99 removed outlier: 3.954A pdb=" N VAL 1 90 " --> pdb=" O THR 1 86 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N PHE 1 91 " --> pdb=" O ALA 1 87 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASN 1 98 " --> pdb=" O LEU 1 94 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS 1 99 " --> pdb=" O CYS 1 95 " (cutoff:3.500A) Processing helix chain '1' and resid 137 through 144 removed outlier: 5.148A pdb=" N THR 1 141 " --> pdb=" O GLY 1 137 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N PHE 1 142 " --> pdb=" O SER 1 138 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N ILE 1 143 " --> pdb=" O GLY 1 139 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N TYR 1 144 " --> pdb=" O SER 1 140 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 137 through 144' Processing helix chain '1' and resid 145 through 151 Processing helix chain '1' and resid 156 through 175 removed outlier: 3.590A pdb=" N ILE 1 172 " --> pdb=" O LEU 1 168 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS 1 173 " --> pdb=" O SER 1 169 " (cutoff:3.500A) Processing helix chain '1' and resid 198 through 205 removed outlier: 3.675A pdb=" N TYR 1 202 " --> pdb=" O TYR 1 198 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N GLN 1 204 " --> pdb=" O ASP 1 200 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LEU 1 205 " --> pdb=" O GLU 1 201 " (cutoff:3.500A) Processing helix chain 'i' and resid 77 through 100 removed outlier: 3.513A pdb=" N ALA i 83 " --> pdb=" O ALA i 79 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU i 87 " --> pdb=" O ALA i 83 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN i 91 " --> pdb=" O LEU i 87 " (cutoff:3.500A) Processing helix chain 'i' and resid 104 through 120 removed outlier: 3.539A pdb=" N ALA i 108 " --> pdb=" O ARG i 104 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS i 118 " --> pdb=" O GLN i 114 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N TYR i 119 " --> pdb=" O HIS i 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 159 through 171 removed outlier: 4.122A pdb=" N ALA i 165 " --> pdb=" O LEU i 161 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N VAL i 166 " --> pdb=" O ALA i 162 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N TRP i 171 " --> pdb=" O LEU i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 176 through 195 removed outlier: 3.753A pdb=" N TRP i 193 " --> pdb=" O GLN i 189 " (cutoff:3.500A) Processing helix chain '2' and resid 77 through 100 removed outlier: 3.770A pdb=" N ASN 2 91 " --> pdb=" O LEU 2 87 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU 2 97 " --> pdb=" O GLU 2 93 " (cutoff:3.500A) Processing helix chain '2' and resid 104 through 120 removed outlier: 3.560A pdb=" N ALA 2 108 " --> pdb=" O ARG 2 104 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLN 2 110 " --> pdb=" O VAL 2 106 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N TYR 2 119 " --> pdb=" O HIS 2 115 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLN 2 120 " --> pdb=" O LEU 2 116 " (cutoff:3.500A) Processing helix chain '2' and resid 159 through 171 removed outlier: 3.615A pdb=" N ALA 2 165 " --> pdb=" O LEU 2 161 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N VAL 2 166 " --> pdb=" O ALA 2 162 " (cutoff:3.500A) Processing helix chain '2' and resid 176 through 195 removed outlier: 3.749A pdb=" N ILE 2 188 " --> pdb=" O ALA 2 184 " (cutoff:3.500A) Processing helix chain 'j' and resid 3 through 9 removed outlier: 3.639A pdb=" N ILE j 7 " --> pdb=" O ASP j 3 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ASN j 8 " --> pdb=" O PRO j 4 " (cutoff:3.500A) Processing helix chain 'j' and resid 56 through 79 removed outlier: 3.635A pdb=" N ASN j 72 " --> pdb=" O ARG j 68 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 98 removed outlier: 4.072A pdb=" N GLN j 89 " --> pdb=" O GLU j 85 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N SER j 92 " --> pdb=" O THR j 88 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU j 97 " --> pdb=" O SER j 93 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ARG j 98 " --> pdb=" O SER j 94 " (cutoff:3.500A) Processing helix chain 'j' and resid 142 through 154 removed outlier: 4.082A pdb=" N GLY j 148 " --> pdb=" O ASP j 144 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU j 151 " --> pdb=" O PHE j 147 " (cutoff:3.500A) Processing helix chain 'j' and resid 159 through 179 removed outlier: 4.109A pdb=" N GLU j 165 " --> pdb=" O GLU j 161 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ASN j 173 " --> pdb=" O GLN j 169 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA j 174 " --> pdb=" O ALA j 170 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP j 178 " --> pdb=" O ALA j 174 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ALA j 179 " --> pdb=" O ALA j 175 " (cutoff:3.500A) Processing helix chain '3' and resid 3 through 9 removed outlier: 7.050A pdb=" N ASN 3 8 " --> pdb=" O PRO 3 4 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N GLY 3 9 " --> pdb=" O SER 3 5 " (cutoff:3.500A) Processing helix chain '3' and resid 56 through 79 removed outlier: 3.548A pdb=" N VAL 3 60 " --> pdb=" O LEU 3 56 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU 3 65 " --> pdb=" O THR 3 61 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N TYR 3 74 " --> pdb=" O LYS 3 70 " (cutoff:3.500A) Processing helix chain '3' and resid 84 through 98 removed outlier: 3.976A pdb=" N THR 3 88 " --> pdb=" O PRO 3 84 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N GLN 3 89 " --> pdb=" O GLU 3 85 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU 3 90 " --> pdb=" O THR 3 86 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ARG 3 98 " --> pdb=" O SER 3 94 " (cutoff:3.500A) Processing helix chain '3' and resid 142 through 154 removed outlier: 3.840A pdb=" N GLY 3 148 " --> pdb=" O ASP 3 144 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU 3 153 " --> pdb=" O MET 3 149 " (cutoff:3.500A) Processing helix chain '3' and resid 159 through 179 removed outlier: 3.647A pdb=" N GLU 3 165 " --> pdb=" O GLU 3 161 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASP 3 176 " --> pdb=" O LEU 3 172 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ARG 3 177 " --> pdb=" O ASN 3 173 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N ALA 3 179 " --> pdb=" O ALA 3 175 " (cutoff:3.500A) Processing helix chain 'k' and resid 51 through 72 removed outlier: 4.111A pdb=" N GLN k 55 " --> pdb=" O GLY k 51 " (cutoff:3.500A) Processing helix chain 'k' and resid 76 through 95 removed outlier: 3.722A pdb=" N GLU k 87 " --> pdb=" O PHE k 83 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG k 93 " --> pdb=" O ALA k 89 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ARG k 95 " --> pdb=" O SER k 91 " (cutoff:3.500A) Processing helix chain 'k' and resid 134 through 148 removed outlier: 4.805A pdb=" N PHE k 138 " --> pdb=" O GLY k 134 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N TYR k 139 " --> pdb=" O TYR k 135 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N SER k 142 " --> pdb=" O PHE k 138 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU k 143 " --> pdb=" O TYR k 139 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASP k 145 " --> pdb=" O PHE k 141 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N HIS k 147 " --> pdb=" O LEU k 143 " (cutoff:3.500A) Processing helix chain 'k' and resid 153 through 172 Processing helix chain '4' and resid 51 through 72 removed outlier: 3.723A pdb=" N GLN 4 55 " --> pdb=" O GLY 4 51 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU 4 58 " --> pdb=" O VAL 4 54 " (cutoff:3.500A) Processing helix chain '4' and resid 76 through 95 removed outlier: 3.627A pdb=" N SER 4 82 " --> pdb=" O GLN 4 78 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU 4 88 " --> pdb=" O VAL 4 84 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG 4 93 " --> pdb=" O ALA 4 89 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N ARG 4 95 " --> pdb=" O SER 4 91 " (cutoff:3.500A) Processing helix chain '4' and resid 134 through 148 removed outlier: 4.586A pdb=" N PHE 4 138 " --> pdb=" O GLY 4 134 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N TYR 4 139 " --> pdb=" O TYR 4 135 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N THR 4 140 " --> pdb=" O SER 4 136 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N PHE 4 141 " --> pdb=" O GLY 4 137 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N SER 4 142 " --> pdb=" O PHE 4 138 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU 4 143 " --> pdb=" O TYR 4 139 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ASP 4 145 " --> pdb=" O PHE 4 141 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N HIS 4 146 " --> pdb=" O SER 4 142 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N HIS 4 147 " --> pdb=" O LEU 4 143 " (cutoff:3.500A) Processing helix chain '4' and resid 153 through 172 removed outlier: 3.503A pdb=" N CYS 4 164 " --> pdb=" O LEU 4 160 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS 4 170 " --> pdb=" O GLN 4 166 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG 4 171 " --> pdb=" O GLU 4 167 " (cutoff:3.500A) Processing helix chain 'l' and resid 123 through 146 removed outlier: 3.623A pdb=" N GLU l 131 " --> pdb=" O CYS l 127 " (cutoff:3.500A) Processing helix chain 'l' and resid 150 through 166 removed outlier: 3.761A pdb=" N GLN l 164 " --> pdb=" O ASN l 160 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N TYR l 165 " --> pdb=" O LEU l 161 " (cutoff:3.500A) Processing helix chain 'l' and resid 207 through 219 removed outlier: 3.948A pdb=" N GLY l 213 " --> pdb=" O THR l 209 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N VAL l 214 " --> pdb=" O PHE l 210 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU l 215 " --> pdb=" O ALA l 211 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N SER l 217 " --> pdb=" O GLY l 213 " (cutoff:3.500A) Processing helix chain 'l' and resid 224 through 243 removed outlier: 3.689A pdb=" N ALA l 239 " --> pdb=" O SER l 235 " (cutoff:3.500A) Processing helix chain 'l' and resid 267 through 279 removed outlier: 3.855A pdb=" N TRP l 273 " --> pdb=" O GLY l 269 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS l 274 " --> pdb=" O GLU l 270 " (cutoff:3.500A) Processing helix chain '5' and resid 123 through 146 removed outlier: 3.689A pdb=" N CYS 5 127 " --> pdb=" O GLY 5 123 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR 5 132 " --> pdb=" O GLN 5 128 " (cutoff:3.500A) Processing helix chain '5' and resid 150 through 166 removed outlier: 3.534A pdb=" N ILE 5 157 " --> pdb=" O ALA 5 153 " (cutoff:3.500A) Processing helix chain '5' and resid 207 through 219 removed outlier: 3.638A pdb=" N VAL 5 214 " --> pdb=" O PHE 5 210 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N SER 5 217 " --> pdb=" O GLY 5 213 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ASN 5 218 " --> pdb=" O VAL 5 214 " (cutoff:3.500A) Processing helix chain '5' and resid 224 through 243 removed outlier: 4.276A pdb=" N ILE 5 236 " --> pdb=" O GLY 5 232 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N HIS 5 241 " --> pdb=" O LEU 5 237 " (cutoff:3.500A) Processing helix chain '5' and resid 267 through 279 removed outlier: 3.644A pdb=" N TRP 5 273 " --> pdb=" O GLY 5 269 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LYS 5 274 " --> pdb=" O GLU 5 270 " (cutoff:3.500A) Processing helix chain 'm' and resid 65 through 87 removed outlier: 3.512A pdb=" N LEU m 72 " --> pdb=" O ASP m 68 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS m 81 " --> pdb=" O LYS m 77 " (cutoff:3.500A) Processing helix chain 'm' and resid 93 through 109 removed outlier: 3.625A pdb=" N ARG m 99 " --> pdb=" O ASN m 95 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS m 108 " --> pdb=" O LEU m 104 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ARG m 109 " --> pdb=" O LEU m 105 " (cutoff:3.500A) Processing helix chain 'm' and resid 150 through 162 Proline residue: m 156 - end of helix removed outlier: 3.525A pdb=" N ASP m 159 " --> pdb=" O MET m 155 " (cutoff:3.500A) Processing helix chain 'm' and resid 184 through 203 Processing helix chain '6' and resid 65 through 87 removed outlier: 3.559A pdb=" N ALA 6 71 " --> pdb=" O ALA 6 67 " (cutoff:3.500A) Processing helix chain '6' and resid 93 through 109 removed outlier: 3.508A pdb=" N GLN 6 102 " --> pdb=" O ALA 6 98 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N HIS 6 103 " --> pdb=" O ARG 6 99 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LYS 6 108 " --> pdb=" O LEU 6 104 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ARG 6 109 " --> pdb=" O LEU 6 105 " (cutoff:3.500A) Processing helix chain '6' and resid 150 through 162 Proline residue: 6 156 - end of helix removed outlier: 3.578A pdb=" N ASP 6 159 " --> pdb=" O MET 6 155 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASN 6 160 " --> pdb=" O PRO 6 156 " (cutoff:3.500A) Processing helix chain '6' and resid 184 through 203 removed outlier: 3.513A pdb=" N VAL 6 188 " --> pdb=" O SER 6 184 " (cutoff:3.500A) Processing helix chain 'n' and resid 89 through 110 removed outlier: 3.698A pdb=" N HIS n 95 " --> pdb=" O SER n 91 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL n 104 " --> pdb=" O LEU n 100 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N ASP n 110 " --> pdb=" O GLU n 106 " (cutoff:3.500A) Processing helix chain 'n' and resid 121 through 140 removed outlier: 4.031A pdb=" N ILE n 125 " --> pdb=" O GLU n 121 " (cutoff:3.500A) Processing helix chain 'n' and resid 178 through 184 removed outlier: 4.395A pdb=" N HIS n 182 " --> pdb=" O GLY n 178 " (cutoff:3.500A) Processing helix chain 'n' and resid 185 through 193 removed outlier: 3.653A pdb=" N LYS n 190 " --> pdb=" O PRO n 186 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N VAL n 191 " --> pdb=" O LEU n 187 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASP n 193 " --> pdb=" O ARG n 189 " (cutoff:3.500A) Processing helix chain 'n' and resid 197 through 202 removed outlier: 3.989A pdb=" N THR n 201 " --> pdb=" O ASP n 197 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N THR n 202 " --> pdb=" O ILE n 198 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 197 through 202' Processing helix chain 'n' and resid 203 through 221 Processing helix chain 'n' and resid 252 through 259 removed outlier: 4.740A pdb=" N LYS n 256 " --> pdb=" O TRP n 252 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N ASP n 257 " --> pdb=" O ASP n 253 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ILE n 258 " --> pdb=" O PHE n 254 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N LYS n 259 " --> pdb=" O ALA n 255 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 252 through 259' Processing helix chain 'n' and resid 114 through 119 removed outlier: 3.648A pdb=" N ALA n 119 " --> pdb=" O ALA n 114 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 114 through 119' Processing helix chain 'D' and resid 17 through 31 removed outlier: 3.692A pdb=" N VAL D 27 " --> pdb=" O ALA D 23 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LYS D 28 " --> pdb=" O LEU D 24 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ARG D 29 " --> pdb=" O GLU D 25 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLY D 30 " --> pdb=" O ALA D 26 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N THR D 31 " --> pdb=" O VAL D 27 " (cutoff:3.500A) Processing helix chain 'D' and resid 78 through 101 removed outlier: 4.052A pdb=" N ILE D 84 " --> pdb=" O ALA D 80 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLU D 92 " --> pdb=" O LYS D 88 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ARG D 97 " --> pdb=" O ALA D 93 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU D 98 " --> pdb=" O GLN D 94 " (cutoff:3.500A) Processing helix chain 'D' and resid 105 through 124 removed outlier: 3.815A pdb=" N ARG D 111 " --> pdb=" O GLU D 107 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLN D 117 " --> pdb=" O VAL D 113 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N GLY D 124 " --> pdb=" O TYR D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 167 through 179 removed outlier: 3.810A pdb=" N VAL D 171 " --> pdb=" O ASN D 167 " (cutoff:3.500A) Processing helix chain 'D' and resid 187 through 204 removed outlier: 3.522A pdb=" N CYS D 191 " --> pdb=" O THR D 187 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N GLU D 201 " --> pdb=" O ARG D 197 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL D 202 " --> pdb=" O SER D 198 " (cutoff:3.500A) Processing helix chain 'D' and resid 206 through 211 removed outlier: 5.283A pdb=" N ILE D 210 " --> pdb=" O GLY D 206 " (cutoff:3.500A) removed outlier: 6.578A 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 240 removed outlier: 3.590A pdb=" N ASN D 230 " --> pdb=" O SER D 226 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN D 231 " --> pdb=" O GLU D 227 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N TYR D 232 " --> pdb=" O GLU D 228 " (cutoff:3.500A) Processing helix chain '7' and resid 89 through 110 removed outlier: 4.102A pdb=" N HIS 7 95 " --> pdb=" O SER 7 91 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ASP 7 110 " --> pdb=" O GLU 7 106 " (cutoff:3.500A) Processing helix chain '7' and resid 121 through 140 removed outlier: 3.508A pdb=" N GLU 7 127 " --> pdb=" O SER 7 123 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU 7 129 " --> pdb=" O ILE 7 125 " (cutoff:3.500A) Processing helix chain '7' and resid 178 through 183 removed outlier: 4.526A pdb=" N HIS 7 182 " --> pdb=" O GLY 7 178 " (cutoff:3.500A) Processing helix chain '7' and resid 184 through 193 removed outlier: 4.133A pdb=" N LEU 7 188 " --> pdb=" O ALA 7 184 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL 7 191 " --> pdb=" O LEU 7 187 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASP 7 193 " --> pdb=" O ARG 7 189 " (cutoff:3.500A) Processing helix chain '7' and resid 194 through 202 removed outlier: 4.083A pdb=" N ILE 7 198 " --> pdb=" O ARG 7 194 " (cutoff:3.500A) Proline residue: 7 199 - end of helix removed outlier: 5.256A pdb=" N THR 7 202 " --> pdb=" O ILE 7 198 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 194 through 202' Processing helix chain '7' and resid 203 through 220 removed outlier: 3.713A pdb=" N VAL 7 216 " --> pdb=" O ASN 7 212 " (cutoff:3.500A) Processing helix chain '7' and resid 252 through 259 removed outlier: 3.980A pdb=" N LYS 7 256 " --> pdb=" O TRP 7 252 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASP 7 257 " --> pdb=" O ASP 7 253 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE 7 258 " --> pdb=" O PHE 7 254 " (cutoff:3.500A) removed outlier: 5.571A 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 24 through 44 removed outlier: 3.723A pdb=" N ASP W 31 " --> pdb=" O GLU W 27 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLU W 34 " --> pdb=" O ILE W 30 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 80 removed outlier: 3.899A pdb=" N ILE W 72 " --> pdb=" O GLU W 68 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA W 74 " --> pdb=" O GLY W 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLY W 75 " --> pdb=" O LYS W 71 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU W 76 " --> pdb=" O ILE W 72 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N GLN W 80 " --> pdb=" O LEU W 76 " (cutoff:3.500A) Processing helix chain 'W' and resid 86 through 101 removed outlier: 3.512A pdb=" N GLN W 92 " --> pdb=" O ALA W 88 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N HIS W 100 " --> pdb=" O LEU W 96 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ARG W 101 " --> pdb=" O THR W 97 " (cutoff:3.500A) Processing helix chain 'W' and resid 121 through 136 removed outlier: 3.681A pdb=" N LEU W 125 " --> pdb=" O SER W 121 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG W 127 " --> pdb=" O ASP W 123 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU W 128 " --> pdb=" O GLU W 124 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LYS W 130 " --> pdb=" O ILE W 126 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS W 133 " --> pdb=" O ALA W 129 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS W 134 " --> pdb=" O LYS W 130 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ASN W 135 " --> pdb=" O THR W 131 " (cutoff:3.500A) Processing helix chain 'W' and resid 143 through 150 removed outlier: 6.582A pdb=" N ILE W 147 " --> pdb=" O ASN W 143 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N GLU W 148 " --> pdb=" O PHE W 144 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLN W 149 " --> pdb=" O GLY W 145 " (cutoff:3.500A) Processing helix chain 'W' and resid 152 through 162 removed outlier: 4.990A pdb=" N GLU W 156 " --> pdb=" O GLU W 152 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N PHE W 157 " --> pdb=" O LEU W 153 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 189 removed outlier: 3.774A pdb=" N ASN W 184 " --> pdb=" O LEU W 180 " (cutoff:3.500A) Proline residue: W 189 - end of helix Processing helix chain 'V' and resid 30 through 45 removed outlier: 3.599A pdb=" N VAL V 45 " --> pdb=" O GLY V 41 " (cutoff:3.500A) Processing helix chain 'V' and resid 84 through 99 removed outlier: 3.766A pdb=" N GLN V 88 " --> pdb=" O ASP V 84 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ASP V 93 " --> pdb=" O ALA V 89 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N MET V 94 " --> pdb=" O LYS V 90 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N THR V 98 " --> pdb=" O MET V 94 " (cutoff:3.500A) Processing helix chain 'V' and resid 119 through 133 removed outlier: 3.700A pdb=" N ASN V 124 " --> pdb=" O SER V 120 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N SER V 128 " --> pdb=" O ASN V 124 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE V 129 " --> pdb=" O THR V 125 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU V 132 " --> pdb=" O SER V 128 " (cutoff:3.500A) Processing helix chain 'V' and resid 142 through 147 removed outlier: 3.835A pdb=" N SER V 146 " --> pdb=" O ASP V 142 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N VAL V 147 " --> pdb=" O PRO V 143 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 142 through 147' Processing helix chain 'V' and resid 160 through 167 removed outlier: 3.589A pdb=" N LEU V 164 " --> pdb=" O ASP V 160 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ILE V 165 " --> pdb=" O THR V 161 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASN V 166 " --> pdb=" O GLY V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 168 through 174 removed outlier: 3.941A pdb=" N GLN V 172 " --> pdb=" O LEU V 168 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N THR V 173 " --> pdb=" O GLU V 169 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N THR V 174 " --> pdb=" O PRO V 170 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 168 through 174' Processing helix chain 'V' and resid 186 through 195 removed outlier: 3.632A pdb=" N HIS V 190 " --> pdb=" O GLN V 186 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARG V 194 " --> pdb=" O HIS V 190 " (cutoff:3.500A) Processing helix chain 'V' and resid 206 through 216 removed outlier: 3.871A pdb=" N LYS V 211 " --> pdb=" O ALA V 207 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET V 212 " --> pdb=" O LYS V 208 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N LEU V 216 " --> pdb=" O MET V 212 " (cutoff:3.500A) Processing helix chain 'V' and resid 218 through 226 removed outlier: 4.754A pdb=" N GLN V 222 " --> pdb=" O LYS V 218 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N SER V 223 " --> pdb=" O GLU V 219 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N GLY V 224 " --> pdb=" O GLN V 220 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N LEU V 225 " --> pdb=" O TRP V 221 " (cutoff:3.500A) removed outlier: 5.271A pdb=" N LYS V 226 " --> pdb=" O GLN V 222 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 218 through 226' Processing helix chain 'V' and resid 229 through 256 removed outlier: 3.626A pdb=" N LYS V 233 " --> pdb=" O ASP V 229 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL V 245 " --> pdb=" O THR V 241 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N LYS V 246 " --> pdb=" O LYS V 242 " (cutoff:3.500A) Processing helix chain 'V' and resid 262 through 270 Processing helix chain 'V' and resid 275 through 305 removed outlier: 3.633A pdb=" N ILE V 292 " --> pdb=" O LEU V 288 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL V 293 " --> pdb=" O GLU V 289 " (cutoff:3.500A) Processing helix chain 'T' and resid 7 through 18 removed outlier: 3.649A pdb=" N SER T 12 " --> pdb=" O THR T 8 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE T 13 " --> pdb=" O LYS T 9 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA T 14 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU T 16 " --> pdb=" O SER T 12 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N GLY T 18 " --> pdb=" O ALA T 14 " (cutoff:3.500A) Processing helix chain 'T' and resid 19 through 28 removed outlier: 4.491A pdb=" N CYS T 23 " --> pdb=" O ASP T 19 " (cutoff:3.500A) Proline residue: T 28 - end of helix Processing helix chain 'T' and resid 29 through 42 removed outlier: 3.825A pdb=" N GLU T 33 " --> pdb=" O PRO T 29 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE T 35 " --> pdb=" O LYS T 31 " (cutoff:3.500A) removed outlier: 4.079A 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: 3.538A pdb=" N ILE T 57 " --> pdb=" O ASN T 53 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE T 61 " --> pdb=" O ILE T 57 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LEU T 62 " --> pdb=" O THR T 58 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLY T 65 " --> pdb=" O ILE T 61 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE T 70 " --> pdb=" O ALA T 66 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLN T 71 " --> pdb=" O LEU T 67 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 92 removed outlier: 3.559A pdb=" N GLN T 84 " --> pdb=" O ASN T 80 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU T 85 " --> pdb=" O TYR T 81 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS T 86 " --> pdb=" O PHE T 82 " (cutoff:3.500A) Proline residue: T 87 - end of helix removed outlier: 5.210A pdb=" N ASN T 92 " --> pdb=" O TYR T 88 " (cutoff:3.500A) Processing helix chain 'T' and resid 99 through 117 removed outlier: 3.645A pdb=" N SER T 103 " --> pdb=" O SER T 99 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU T 108 " --> pdb=" O LYS T 104 " (cutoff:3.500A) Processing helix chain 'T' and resid 118 through 133 removed outlier: 4.036A pdb=" N PHE T 122 " --> pdb=" O ASN T 118 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N SER T 124 " --> pdb=" O THR T 120 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TYR T 128 " --> pdb=" O SER T 124 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N LYS T 131 " --> pdb=" O GLN T 127 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N HIS T 132 " --> pdb=" O TYR T 128 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ILE T 133 " --> pdb=" O LEU T 129 " (cutoff:3.500A) Processing helix chain 'T' and resid 142 through 155 removed outlier: 3.889A pdb=" N ILE T 146 " --> pdb=" O LEU T 142 " (cutoff:3.500A) Processing helix chain 'T' and resid 156 through 171 removed outlier: 3.876A pdb=" N ALA T 160 " --> pdb=" O SER T 156 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLN T 169 " --> pdb=" O GLN T 165 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ASN T 170 " --> pdb=" O SER T 166 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N ILE T 171 " --> pdb=" O GLY T 167 " (cutoff:3.500A) Processing helix chain 'T' and resid 175 through 196 removed outlier: 3.736A pdb=" N ASP T 179 " --> pdb=" O ASP T 175 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ILE T 180 " --> pdb=" O SER T 176 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N SER T 183 " --> pdb=" O ASP T 179 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG T 186 " --> pdb=" O LYS T 182 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LYS T 191 " --> pdb=" O ASP T 187 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASN T 192 " --> pdb=" O GLU T 188 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLU T 194 " --> pdb=" O ALA T 190 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU T 195 " --> pdb=" O LYS T 191 " (cutoff:3.500A) Processing helix chain 'T' and resid 201 through 210 Processing helix chain 'T' and resid 213 through 225 removed outlier: 3.505A pdb=" N THR T 217 " --> pdb=" O ASN T 213 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU T 222 " --> pdb=" O GLU T 218 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU T 223 " --> pdb=" O LYS T 219 " (cutoff:3.500A) Processing helix chain 'T' and resid 234 through 249 removed outlier: 4.097A pdb=" N GLN T 238 " --> pdb=" O TYR T 234 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS T 240 " --> pdb=" O ASN T 236 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLU T 241 " --> pdb=" O ASN T 237 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLU T 246 " --> pdb=" O LYS T 242 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASP T 247 " --> pdb=" O ALA T 243 " (cutoff:3.500A) Processing helix chain 'T' and resid 252 through 257 Processing helix chain 'T' and resid 258 through 272 removed outlier: 3.927A pdb=" N ALA T 263 " --> pdb=" O ILE T 259 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N SER T 269 " --> pdb=" O ASP T 265 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE T 270 " --> pdb=" O TYR T 266 " (cutoff:3.500A) Processing helix chain 'X' and resid 118 through 132 removed outlier: 3.551A pdb=" N LYS X 124 " --> pdb=" O GLU X 120 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N VAL X 128 " --> pdb=" O LYS X 124 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU X 129 " --> pdb=" O MET X 125 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASN X 131 " --> pdb=" O GLY X 127 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N SER X 132 " --> pdb=" O VAL X 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 5 through 14 removed outlier: 3.542A pdb=" N GLN Y 9 " --> pdb=" O VAL Y 5 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N SER Y 12 " --> pdb=" O ALA Y 8 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS Y 13 " --> pdb=" O GLN Y 9 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ILE Y 14 " --> pdb=" O ALA Y 10 " (cutoff:3.500A) Processing helix chain 'Y' and resid 16 through 31 removed outlier: 4.538A pdb=" N ASN Y 21 " --> pdb=" O THR Y 17 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N GLU Y 22 " --> pdb=" O LYS Y 18 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ILE Y 24 " --> pdb=" O LYS Y 20 " (cutoff:3.500A) Processing helix chain 'Y' and resid 34 through 43 removed outlier: 5.468A pdb=" N PHE Y 38 " --> pdb=" O GLU Y 34 " (cutoff:3.500A) Proline residue: Y 39 - end of helix removed outlier: 3.560A pdb=" N TRP Y 43 " --> pdb=" O PRO Y 39 " (cutoff:3.500A) Processing helix chain 'Y' and resid 46 through 52 removed outlier: 7.148A pdb=" N LYS Y 50 " --> pdb=" O GLY Y 46 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N SER Y 51 " --> pdb=" O GLU Y 47 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N ASN Y 52 " --> pdb=" O THR Y 48 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 46 through 52' Processing helix chain 'Y' and resid 53 through 58 removed outlier: 4.003A pdb=" N THR Y 57 " --> pdb=" O ALA Y 53 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ASN Y 58 " --> pdb=" O VAL Y 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 53 through 58' Processing helix chain 'Y' and resid 71 through 89 removed outlier: 3.545A pdb=" N LYS Y 85 " --> pdb=" O LEU Y 81 " (cutoff:3.500A) Processing helix chain 'Z' and resid 8 through 19 removed outlier: 3.620A pdb=" N GLU Z 14 " --> pdb=" O GLN Z 10 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ILE Z 18 " --> pdb=" O GLU Z 14 " (cutoff:3.500A) Processing helix chain 'Z' and resid 25 through 34 removed outlier: 3.675A pdb=" N GLU Z 34 " --> pdb=" O LYS Z 30 " (cutoff:3.500A) Processing helix chain 'Z' and resid 36 through 56 removed outlier: 4.479A pdb=" N GLU Z 40 " --> pdb=" O GLU Z 36 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALA Z 43 " --> pdb=" O SER Z 39 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N LYS Z 46 " --> pdb=" O ASP Z 42 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N THR Z 47 " --> pdb=" O ALA Z 43 " (cutoff:3.500A) Processing helix chain 'Z' and resid 60 through 77 removed outlier: 4.046A pdb=" N TYR Z 64 " --> pdb=" O ASP Z 60 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N SER Z 67 " --> pdb=" O LEU Z 63 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ALA Z 70 " --> pdb=" O ALA Z 66 " (cutoff:3.500A) removed outlier: 5.832A pdb=" N LEU Z 71 " --> pdb=" O SER Z 67 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU Z 73 " --> pdb=" O ASN Z 69 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE Z 75 " --> pdb=" O LEU Z 71 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N LYS Z 76 " --> pdb=" O LYS Z 72 " (cutoff:3.500A) Processing helix chain 'Z' and resid 84 through 92 Proline residue: Z 88 - end of helix Processing helix chain 'Z' and resid 93 through 104 Proline residue: Z 97 - end of helix removed outlier: 3.943A pdb=" N ILE Z 102 " --> pdb=" O ASP Z 98 " (cutoff:3.500A) Processing helix chain 'Z' and resid 109 through 127 removed outlier: 3.697A pdb=" N ALA Z 116 " --> pdb=" O LYS Z 112 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ASP Z 117 " --> pdb=" O SER Z 113 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N VAL Z 118 " --> pdb=" O SER Z 114 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE Z 121 " --> pdb=" O ASP Z 117 " (cutoff:3.500A) Processing helix chain 'Z' and resid 130 through 142 removed outlier: 4.007A pdb=" N SER Z 134 " --> pdb=" O GLY Z 130 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU Z 139 " --> pdb=" O LEU Z 135 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASP Z 142 " --> pdb=" O ARG Z 138 " (cutoff:3.500A) Processing helix chain 'Z' and resid 146 through 170 removed outlier: 4.123A pdb=" N GLY Z 150 " --> pdb=" O PHE Z 146 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N HIS Z 151 " --> pdb=" O GLU Z 147 " (cutoff:3.500A) removed outlier: 5.648A pdb=" N ILE Z 154 " --> pdb=" O GLY Z 150 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG Z 155 " --> pdb=" O HIS Z 151 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N HIS Z 156 " --> pdb=" O GLU Z 152 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU Z 159 " --> pdb=" O ARG Z 155 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N GLU Z 160 " --> pdb=" O HIS Z 156 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE Z 161 " --> pdb=" O LEU Z 157 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N GLN Z 168 " --> pdb=" O VAL Z 164 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VAL Z 169 " --> pdb=" O TYR Z 165 " (cutoff:3.500A) Processing helix chain 'Z' and resid 186 through 204 removed outlier: 6.054A pdb=" N SER Z 191 " --> pdb=" O SER Z 187 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N GLY Z 192 " --> pdb=" O ALA Z 188 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASP Z 199 " --> pdb=" O PHE Z 195 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG Z 202 " --> pdb=" O GLU Z 198 " (cutoff:3.500A) Processing helix chain 'Z' and resid 206 through 216 removed outlier: 4.460A pdb=" N TYR Z 210 " --> pdb=" O ASP Z 206 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU Z 212 " --> pdb=" O VAL Z 208 " (cutoff:3.500A) Processing helix chain 'Z' and resid 217 through 232 removed outlier: 4.057A pdb=" N VAL Z 221 " --> pdb=" O GLU Z 217 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU Z 224 " --> pdb=" O ALA Z 220 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLU Z 226 " --> pdb=" O ASP Z 222 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE Z 227 " --> pdb=" O LEU Z 223 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE Z 230 " --> pdb=" O GLU Z 226 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP Z 231 " --> pdb=" O ILE Z 227 " (cutoff:3.500A) Processing helix chain 'Z' and resid 237 through 251 removed outlier: 3.607A pdb=" N ARG Z 244 " --> pdb=" O ASN Z 240 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N MET Z 249 " --> pdb=" O VAL Z 245 " (cutoff:3.500A) Processing helix chain 'Z' and resid 258 through 276 removed outlier: 3.697A pdb=" N ALA Z 263 " --> pdb=" O PRO Z 259 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N THR Z 267 " --> pdb=" O ALA Z 263 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ASN Z 276 " --> pdb=" O TYR Z 272 " (cutoff:3.500A) Processing helix chain 'Z' and resid 277 through 289 removed outlier: 3.986A pdb=" N ALA Z 281 " --> pdb=" O GLU Z 277 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA Z 283 " --> pdb=" O THR Z 279 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU Z 284 " --> pdb=" O ASP Z 280 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLY Z 289 " --> pdb=" O ALA Z 285 " (cutoff:3.500A) Processing helix chain 'Z' and resid 290 through 305 removed outlier: 3.741A pdb=" N ILE Z 294 " --> pdb=" O GLU Z 290 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL Z 297 " --> pdb=" O MET Z 293 " (cutoff:3.500A) removed outlier: 3.568A 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: 4.821A pdb=" N ILE Z 313 " --> pdb=" O GLN Z 309 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N GLU Z 322 " --> pdb=" O LYS Z 318 " (cutoff:3.500A) Processing helix chain 'Z' and resid 325 through 339 removed outlier: 3.527A pdb=" N ILE Z 329 " --> pdb=" O GLY Z 325 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE Z 330 " --> pdb=" O VAL Z 326 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N GLY Z 333 " --> pdb=" O ILE Z 329 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N LYS Z 334 " --> pdb=" O ILE Z 330 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LEU Z 335 " --> pdb=" O GLY Z 331 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N SER Z 336 " --> pdb=" O ASN Z 332 " (cutoff:3.500A) Processing helix chain 'Z' and resid 341 through 351 removed outlier: 4.438A pdb=" N GLU Z 345 " --> pdb=" O TYR Z 341 " (cutoff:3.500A) removed outlier: 3.862A 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: 3.743A pdb=" N ASP Z 356 " --> pdb=" O LYS Z 352 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N TYR Z 358 " --> pdb=" O PRO Z 354 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS Z 359 " --> pdb=" O GLU Z 355 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N SER Z 360 " --> pdb=" O ASP Z 356 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASN Z 364 " --> pdb=" O SER Z 360 " (cutoff:3.500A) Processing helix chain 'Z' and resid 377 through 392 removed outlier: 4.005A pdb=" N LEU Z 381 " --> pdb=" O ALA Z 377 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N PHE Z 385 " --> pdb=" O LEU Z 381 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N GLY Z 388 " --> pdb=" O SER Z 384 " (cutoff:3.500A) Processing helix chain 'Z' and resid 397 through 404 removed outlier: 3.691A pdb=" N VAL Z 401 " --> pdb=" O ASP Z 397 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N ASP Z 404 " --> pdb=" O ILE Z 400 " (cutoff:3.500A) Processing helix chain 'Z' and resid 405 through 410 removed outlier: 3.771A pdb=" N THR Z 410 " --> pdb=" O TRP Z 406 " (cutoff:3.500A) Processing helix chain 'Z' and resid 412 through 427 removed outlier: 4.125A pdb=" N THR Z 416 " --> pdb=" O GLY Z 412 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ILE Z 425 " --> pdb=" O SER Z 421 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N TYR Z 426 " --> pdb=" O ILE Z 422 " (cutoff:3.500A) Processing helix chain 'Z' and resid 432 through 443 removed outlier: 3.979A pdb=" N LEU Z 436 " --> pdb=" O GLY Z 432 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS Z 438 " --> pdb=" O GLN Z 434 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N TYR Z 439 " --> pdb=" O GLN Z 435 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR Z 441 " --> pdb=" O ASP Z 437 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N VAL Z 442 " --> pdb=" O LYS Z 438 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ASP Z 443 " --> pdb=" O TYR Z 439 " (cutoff:3.500A) Processing helix chain 'Z' and resid 444 through 461 removed outlier: 4.154A pdb=" N LYS Z 448 " --> pdb=" O GLU Z 444 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU Z 452 " --> pdb=" O LYS Z 448 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU Z 453 " --> pdb=" O ALA Z 449 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SER Z 460 " --> pdb=" O GLY Z 456 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N GLY Z 461 " --> pdb=" O ILE Z 457 " (cutoff:3.500A) Processing helix chain 'Z' and resid 469 through 481 removed outlier: 3.986A pdb=" N LEU Z 473 " --> pdb=" O PRO Z 469 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASP Z 476 " --> pdb=" O LEU Z 472 " (cutoff:3.500A) removed outlier: 4.640A 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 535 removed outlier: 5.132A pdb=" N ALA Z 526 " --> pdb=" O THR Z 522 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N SER Z 527 " --> pdb=" O ALA Z 523 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N LEU Z 530 " --> pdb=" O ALA Z 526 " (cutoff:3.500A) Processing helix chain 'Z' and resid 542 through 556 removed outlier: 3.549A pdb=" N ILE Z 546 " --> pdb=" O ILE Z 542 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN Z 549 " --> pdb=" O SER Z 545 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N PHE Z 550 " --> pdb=" O ILE Z 546 " (cutoff:3.500A) Processing helix chain 'Z' and resid 559 through 576 removed outlier: 3.713A pdb=" N VAL Z 563 " --> pdb=" O LYS Z 559 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLY Z 571 " --> pdb=" O ALA Z 567 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N MET Z 575 " --> pdb=" O GLY Z 571 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N GLY Z 576 " --> pdb=" O ILE Z 572 " (cutoff:3.500A) Processing helix chain 'Z' and resid 578 through 592 removed outlier: 3.642A pdb=" N ASP Z 582 " --> pdb=" O GLY Z 578 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N ASP Z 583 " --> pdb=" O GLU Z 579 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL Z 584 " --> pdb=" O GLN Z 580 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU Z 585 " --> pdb=" O VAL Z 581 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N GLU Z 586 " --> pdb=" O ASP Z 582 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR Z 587 " --> pdb=" O ASP Z 583 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ILE Z 591 " --> pdb=" O THR Z 587 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N GLU Z 592 " --> pdb=" O ILE Z 588 " (cutoff:3.500A) Processing helix chain 'Z' and resid 594 through 608 removed outlier: 3.904A pdb=" N ALA Z 598 " --> pdb=" O PRO Z 594 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ILE Z 599 " --> pdb=" O MET Z 595 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL Z 601 " --> pdb=" O SER Z 597 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU Z 602 " --> pdb=" O ALA Z 598 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N SER Z 605 " --> pdb=" O VAL Z 601 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N CYS Z 606 " --> pdb=" O LEU Z 602 " (cutoff:3.500A) Processing helix chain 'Z' and resid 612 through 635 removed outlier: 5.044A pdb=" N LEU Z 616 " --> pdb=" O GLY Z 612 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N ILE Z 617 " --> pdb=" O ASP Z 613 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N LEU Z 620 " --> pdb=" O LEU Z 616 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ARG Z 623 " --> pdb=" O ASP Z 619 " (cutoff:3.500A) Proline residue: Z 626 - end of helix removed outlier: 3.626A pdb=" N GLU Z 633 " --> pdb=" O VAL Z 629 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA Z 635 " --> pdb=" O GLY Z 631 " (cutoff:3.500A) Processing helix chain 'Z' and resid 700 through 727 removed outlier: 3.549A pdb=" N GLU Z 704 " --> pdb=" O GLU Z 700 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASP Z 712 " --> pdb=" O GLY Z 708 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU Z 725 " --> pdb=" O ASN Z 721 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU Z 726 " --> pdb=" O ASP Z 722 " (cutoff:3.500A) Processing helix chain 'Z' and resid 731 through 748 removed outlier: 4.034A pdb=" N LEU Z 736 " --> pdb=" O ILE Z 732 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ALA Z 737 " --> pdb=" O VAL Z 733 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA Z 739 " --> pdb=" O GLU Z 735 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL Z 740 " --> pdb=" O LEU Z 736 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N LEU Z 748 " --> pdb=" O ALA Z 744 " (cutoff:3.500A) Processing helix chain 'Z' and resid 751 through 768 removed outlier: 4.287A pdb=" N GLU Z 755 " --> pdb=" O ASP Z 751 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N MET Z 756 " --> pdb=" O ILE Z 752 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N ARG Z 759 " --> pdb=" O GLU Z 755 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLY Z 762 " --> pdb=" O LEU Z 758 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N HIS Z 763 " --> pdb=" O ARG Z 759 " (cutoff:3.500A) Processing helix chain 'Z' and resid 774 through 788 removed outlier: 4.488A pdb=" N LEU Z 778 " --> pdb=" O ARG Z 774 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ILE Z 782 " --> pdb=" O LEU Z 778 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N VAL Z 783 " --> pdb=" O ALA Z 779 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N SER Z 786 " --> pdb=" O ILE Z 782 " (cutoff:3.500A) removed outlier: 3.798A 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: 4.220A pdb=" N ASP Z 794 " --> pdb=" O MET Z 790 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG Z 798 " --> pdb=" O ASP Z 794 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N PHE Z 799 " --> pdb=" O THR Z 795 " (cutoff:3.500A) Processing helix chain 'Z' and resid 807 through 820 removed outlier: 3.985A pdb=" N SER Z 811 " --> pdb=" O VAL Z 807 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N CYS Z 818 " --> pdb=" O ALA Z 814 " (cutoff:3.500A) Processing helix chain 'Z' and resid 825 through 841 removed outlier: 3.971A pdb=" N LEU Z 831 " --> pdb=" O LEU Z 827 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ARG Z 832 " --> pdb=" O ALA Z 828 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N SER Z 836 " --> pdb=" O ARG Z 832 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N TYR Z 837 " --> pdb=" O GLN Z 833 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N SER Z 839 " --> pdb=" O ALA Z 835 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ARG Z 840 " --> pdb=" O SER Z 836 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N GLU Z 841 " --> pdb=" O TYR Z 837 " (cutoff:3.500A) Processing helix chain 'Z' and resid 860 through 870 removed outlier: 5.738A pdb=" N MET Z 864 " --> pdb=" O GLY Z 860 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ASP Z 865 " --> pdb=" O THR Z 861 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N VAL Z 866 " --> pdb=" O MET Z 862 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP Z 869 " --> pdb=" O ASP Z 865 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N ALA Z 870 " --> pdb=" O VAL Z 866 " (cutoff:3.500A) Processing helix chain 'Z' and resid 875 through 884 removed outlier: 3.837A pdb=" N SER Z 880 " --> pdb=" O VAL Z 876 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ILE Z 881 " --> pdb=" O THR Z 877 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR Z 883 " --> pdb=" O ALA Z 879 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N THR Z 884 " --> pdb=" O SER Z 880 " (cutoff:3.500A) Processing helix chain 'N' and resid 6 through 16 removed outlier: 3.506A pdb=" N LEU N 13 " --> pdb=" O LEU N 9 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N ASN N 16 " --> pdb=" O LEU N 12 " (cutoff:3.500A) Processing helix chain 'N' and resid 17 through 32 removed outlier: 3.893A pdb=" N LYS N 21 " --> pdb=" O GLN N 17 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU N 26 " --> pdb=" O THR N 22 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ASN N 29 " --> pdb=" O LEU N 25 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL N 31 " --> pdb=" O SER N 27 " (cutoff:3.500A) Processing helix chain 'N' and resid 35 through 43 removed outlier: 3.719A pdb=" N ASN N 41 " --> pdb=" O SER N 37 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLU N 42 " --> pdb=" O GLU N 38 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 53 removed outlier: 3.597A pdb=" N ASP N 52 " --> pdb=" O ALA N 48 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N ASP N 53 " --> pdb=" O LEU N 49 " (cutoff:3.500A) Processing helix chain 'N' and resid 57 through 73 removed outlier: 4.020A pdb=" N ALA N 65 " --> pdb=" O ALA N 61 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS N 67 " --> pdb=" O LEU N 63 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N TYR N 70 " --> pdb=" O SER N 66 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASN N 71 " --> pdb=" O LYS N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 74 through 86 removed outlier: 4.119A pdb=" N ALA N 78 " --> pdb=" O GLU N 74 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N VAL N 79 " --> pdb=" O TYR N 75 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS N 80 " --> pdb=" O GLU N 76 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR N 81 " --> pdb=" O SER N 77 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS N 86 " --> pdb=" O ALA N 82 " (cutoff:3.500A) Processing helix chain 'N' and resid 88 through 95 removed outlier: 5.601A pdb=" N ASP N 92 " --> pdb=" O ARG N 88 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLU N 93 " --> pdb=" O PHE N 89 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N LYS N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N SER N 95 " --> pdb=" O ILE N 91 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 88 through 95' Processing helix chain 'N' and resid 98 through 117 removed outlier: 6.042A pdb=" N VAL N 102 " --> pdb=" O VAL N 98 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LYS N 104 " --> pdb=" O THR N 100 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER N 105 " --> pdb=" O ILE N 101 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL N 110 " --> pdb=" O ILE N 106 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LYS N 115 " --> pdb=" O GLN N 111 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLN N 116 " --> pdb=" O GLU N 112 " (cutoff:3.500A) Processing helix chain 'N' and resid 130 through 148 removed outlier: 3.663A pdb=" N ALA N 147 " --> pdb=" O LYS N 143 " (cutoff:3.500A) Processing helix chain 'N' and resid 149 through 161 removed outlier: 4.106A pdb=" N ALA N 153 " --> pdb=" O GLU N 149 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE N 156 " --> pdb=" O LEU N 152 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ALA N 157 " --> pdb=" O ALA N 153 " (cutoff:3.500A) Processing helix chain 'N' and resid 162 through 174 removed outlier: 4.765A pdb=" N ILE N 166 " --> pdb=" O ARG N 162 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU N 174 " --> pdb=" O LEU N 170 " (cutoff:3.500A) Processing helix chain 'N' and resid 178 through 196 removed outlier: 3.613A pdb=" N VAL N 183 " --> pdb=" O THR N 179 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE N 185 " --> pdb=" O GLU N 181 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE N 186 " --> pdb=" O ASN N 182 " (cutoff:3.500A) Processing helix chain 'N' and resid 199 through 217 removed outlier: 3.621A pdb=" N ARG N 203 " --> pdb=" O ASN N 199 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER N 205 " --> pdb=" O LYS N 201 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N PHE N 211 " --> pdb=" O LEU N 207 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ASP N 212 " --> pdb=" O ARG N 208 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE N 213 " --> pdb=" O LYS N 209 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N MET N 215 " --> pdb=" O PHE N 211 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASN N 216 " --> pdb=" O ASP N 212 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N MET N 217 " --> pdb=" O PHE N 213 " (cutoff:3.500A) Processing helix chain 'N' and resid 221 through 233 removed outlier: 3.846A pdb=" N LEU N 225 " --> pdb=" O ASP N 221 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N VAL N 228 " --> pdb=" O THR N 224 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL N 229 " --> pdb=" O LEU N 225 " (cutoff:3.500A) Processing helix chain 'N' and resid 234 through 249 removed outlier: 3.618A pdb=" N ALA N 238 " --> pdb=" O ASP N 234 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LEU N 245 " --> pdb=" O LEU N 241 " (cutoff:3.500A) Processing helix chain 'N' and resid 250 through 264 removed outlier: 3.673A pdb=" N SER N 254 " --> pdb=" O ASP N 250 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA N 258 " --> pdb=" O SER N 254 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N PHE N 259 " --> pdb=" O ALA N 255 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER N 263 " --> pdb=" O PHE N 259 " (cutoff:3.500A) Processing helix chain 'N' and resid 266 through 281 removed outlier: 3.628A pdb=" N ILE N 272 " --> pdb=" O GLN N 268 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N THR N 275 " --> pdb=" O GLU N 271 " (cutoff:3.500A) Processing helix chain 'N' and resid 283 through 292 removed outlier: 4.025A pdb=" N LEU N 287 " --> pdb=" O ASP N 283 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY N 292 " --> pdb=" O ASN N 288 " (cutoff:3.500A) Processing helix chain 'N' and resid 293 through 307 removed outlier: 3.524A pdb=" N LYS N 307 " --> pdb=" O LEU N 303 " (cutoff:3.500A) Processing helix chain 'N' and resid 310 through 321 removed outlier: 3.990A pdb=" N LEU N 314 " --> pdb=" O ASP N 310 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ASN N 315 " --> pdb=" O ILE N 311 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N SER N 320 " --> pdb=" O LYS N 316 " (cutoff:3.500A) Processing helix chain 'N' and resid 325 through 341 Processing helix chain 'N' and resid 346 through 353 Processing helix chain 'N' and resid 354 through 359 removed outlier: 3.795A pdb=" N LYS N 358 " --> pdb=" O PRO N 354 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA N 359 " --> pdb=" O TRP N 355 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 354 through 359' Processing helix chain 'N' and resid 361 through 376 removed outlier: 3.504A pdb=" N THR N 368 " --> pdb=" O LYS N 364 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLY N 372 " --> pdb=" O THR N 368 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N VAL N 373 " --> pdb=" O ALA N 369 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS N 376 " --> pdb=" O GLY N 372 " (cutoff:3.500A) Processing helix chain 'N' and resid 379 through 386 removed outlier: 4.151A pdb=" N LYS N 383 " --> pdb=" O LEU N 379 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N LYS N 384 " --> pdb=" O LEU N 380 " (cutoff:3.500A) Processing helix chain 'N' and resid 397 through 413 removed outlier: 3.697A pdb=" N LYS N 401 " --> pdb=" O SER N 397 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU N 405 " --> pdb=" O LYS N 401 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU N 410 " --> pdb=" O TYR N 406 " (cutoff:3.500A) Processing helix chain 'N' and resid 416 through 432 removed outlier: 4.293A pdb=" N ASP N 421 " --> pdb=" O ARG N 417 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N TYR N 422 " --> pdb=" O ASP N 418 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ASN N 425 " --> pdb=" O ASP N 421 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ILE N 426 " --> pdb=" O TYR N 422 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE N 427 " --> pdb=" O LEU N 423 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASN N 430 " --> pdb=" O ILE N 426 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLY N 432 " --> pdb=" O VAL N 428 " (cutoff:3.500A) Processing helix chain 'N' and resid 436 through 455 removed outlier: 3.566A pdb=" N LEU N 442 " --> pdb=" O ASP N 438 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU N 448 " --> pdb=" O HIS N 444 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLY N 451 " --> pdb=" O SER N 447 " (cutoff:3.500A) Processing helix chain 'N' and resid 459 through 473 removed outlier: 3.882A pdb=" N TYR N 463 " --> pdb=" O ASN N 459 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU N 468 " --> pdb=" O GLU N 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N VAL N 469 " --> pdb=" O ALA N 465 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN N 472 " --> pdb=" O GLU N 468 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASP N 473 " --> pdb=" O VAL N 469 " (cutoff:3.500A) Processing helix chain 'N' and resid 475 through 490 removed outlier: 4.550A pdb=" N GLU N 479 " --> pdb=" O ALA N 475 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY N 486 " --> pdb=" O ALA N 482 " (cutoff:3.500A) Processing helix chain 'N' and resid 494 through 508 removed outlier: 3.827A pdb=" N MET N 501 " --> pdb=" O ALA N 497 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE N 502 " --> pdb=" O ILE N 498 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N THR N 503 " --> pdb=" O HIS N 499 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N GLN N 506 " --> pdb=" O PHE N 502 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU N 507 " --> pdb=" O THR N 503 " (cutoff:3.500A) Processing helix chain 'N' and resid 510 through 526 removed outlier: 3.638A pdb=" N THR N 514 " --> pdb=" O HIS N 510 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL N 519 " --> pdb=" O ARG N 515 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ALA N 522 " --> pdb=" O ALA N 518 " (cutoff:3.500A) Processing helix chain 'N' and resid 529 through 542 removed outlier: 4.285A pdb=" N ASP N 533 " --> pdb=" O GLN N 529 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N ASP N 534 " --> pdb=" O GLU N 530 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N LEU N 535 " --> pdb=" O LEU N 531 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS N 538 " --> pdb=" O ASP N 534 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER N 542 " --> pdb=" O LYS N 538 " (cutoff:3.500A) Processing helix chain 'N' and resid 544 through 560 removed outlier: 3.896A pdb=" N PHE N 553 " --> pdb=" O TYR N 549 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ILE N 555 " --> pdb=" O GLY N 551 " (cutoff:3.500A) Processing helix chain 'N' and resid 564 through 578 removed outlier: 3.626A pdb=" N VAL N 568 " --> pdb=" O ASN N 564 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL N 576 " --> pdb=" O LEU N 572 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ASP N 578 " --> pdb=" O VAL N 574 " (cutoff:3.500A) Processing helix chain 'N' and resid 580 through 596 removed outlier: 3.615A pdb=" N VAL N 588 " --> pdb=" O ARG N 584 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ILE N 589 " --> pdb=" O ARG N 585 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N LEU N 591 " --> pdb=" O ALA N 587 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N GLY N 592 " --> pdb=" O VAL N 588 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N PHE N 593 " --> pdb=" O ILE N 589 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL N 594 " --> pdb=" O ALA N 590 " (cutoff:3.500A) Processing helix chain 'N' and resid 598 through 613 removed outlier: 4.359A pdb=" N VAL N 602 " --> pdb=" O ASP N 598 " (cutoff:3.500A) Proline residue: N 603 - end of helix removed outlier: 5.017A pdb=" N LEU N 608 " --> pdb=" O ARG N 604 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N LEU N 609 " --> pdb=" O ILE N 605 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N SER N 610 " --> pdb=" O VAL N 606 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER N 612 " --> pdb=" O LEU N 608 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N HIS N 613 " --> pdb=" O LEU N 609 " (cutoff:3.500A) Processing helix chain 'N' and resid 614 through 630 removed outlier: 3.578A pdb=" N PHE N 623 " --> pdb=" O CYS N 619 " (cutoff:3.500A) Processing helix chain 'N' and resid 634 through 646 removed outlier: 3.522A pdb=" N ILE N 638 " --> pdb=" O LEU N 634 " (cutoff:3.500A) Proline residue: N 643 - end of helix removed outlier: 4.291A pdb=" N LYS N 646 " --> pdb=" O ASP N 642 " (cutoff:3.500A) Processing helix chain 'N' and resid 649 through 665 removed outlier: 3.757A pdb=" N ARG N 653 " --> pdb=" O VAL N 649 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ALA N 655 " --> pdb=" O PHE N 651 " (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: 3.511A pdb=" N LEU N 683 " --> pdb=" O ASN N 679 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N LYS N 689 " --> pdb=" O VAL N 685 " (cutoff:3.500A) Processing helix chain 'N' and resid 692 through 708 removed outlier: 3.561A pdb=" N GLY N 704 " --> pdb=" O CYS N 700 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ILE N 705 " --> pdb=" O VAL N 701 " (cutoff:3.500A) Processing helix chain 'N' and resid 726 through 742 removed outlier: 3.736A pdb=" N VAL N 730 " --> pdb=" O ASP N 726 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER N 737 " --> pdb=" O LEU N 733 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N GLN N 738 " --> pdb=" O VAL N 734 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N PHE N 739 " --> pdb=" O MET N 735 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N TRP N 740 " --> pdb=" O PHE N 736 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N TYR N 741 " --> pdb=" O SER N 737 " (cutoff:3.500A) Processing helix chain 'N' and resid 748 through 754 removed outlier: 3.764A pdb=" N SER N 752 " --> pdb=" O PHE N 748 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N THR N 754 " --> pdb=" O SER N 750 " (cutoff:3.500A) Processing helix chain 'N' and resid 791 through 811 removed outlier: 4.544A pdb=" N GLU N 795 " --> pdb=" O ALA N 791 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS N 798 " --> pdb=" O LYS N 794 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA N 802 " --> pdb=" O LYS N 798 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU N 804 " --> pdb=" O ALA N 800 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA N 808 " --> pdb=" O LEU N 804 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ARG N 809 " --> pdb=" O SER N 805 " (cutoff:3.500A) Processing helix chain 'N' and resid 812 through 829 removed outlier: 4.629A pdb=" N LYS N 816 " --> pdb=" O ALA N 812 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LYS N 819 " --> pdb=" O LYS N 815 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU N 820 " --> pdb=" O LYS N 816 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY N 822 " --> pdb=" O LYS N 818 " (cutoff:3.500A) Proline residue: N 823 - end of helix Processing helix chain 'N' and resid 875 through 880 removed outlier: 5.091A pdb=" N ARG N 880 " --> pdb=" O PRO N 876 " (cutoff:3.500A) Processing helix chain 'N' and resid 919 through 925 removed outlier: 3.904A pdb=" N MET N 923 " --> pdb=" O THR N 919 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N ASP N 925 " --> pdb=" O ARG N 921 " (cutoff:3.500A) Processing helix chain 'S' and resid 18 through 43 removed outlier: 3.548A pdb=" N LYS S 23 " --> pdb=" O HIS S 19 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP S 29 " --> pdb=" O TYR S 25 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLN S 30 " --> pdb=" O ALA S 26 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLU S 33 " --> pdb=" O ASP S 29 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLU S 40 " --> pdb=" O LYS S 36 " (cutoff:3.500A) Processing helix chain 'S' and resid 48 through 68 removed outlier: 3.875A pdb=" N ILE S 53 " --> pdb=" O ASP S 49 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N SER S 56 " --> pdb=" O TYR S 52 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ASP S 59 " --> pdb=" O ARG S 55 " (cutoff:3.500A) Processing helix chain 'S' and resid 69 through 81 removed outlier: 6.797A pdb=" N THR S 73 " --> pdb=" O LEU S 69 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LEU S 74 " --> pdb=" O ASN S 70 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N PHE S 76 " --> pdb=" O GLU S 72 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N LEU S 81 " --> pdb=" O THR S 77 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 97 removed outlier: 3.597A pdb=" N LEU S 92 " --> pdb=" O PHE S 88 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE S 95 " --> pdb=" O ASN S 91 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ILE S 96 " --> pdb=" O LEU S 92 " (cutoff:3.500A) Processing helix chain 'S' and resid 104 through 111 removed outlier: 4.211A pdb=" N ALA S 108 " --> pdb=" O VAL S 104 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N GLU S 109 " --> pdb=" O PRO S 105 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N LEU S 110 " --> pdb=" O GLY S 106 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N ARG S 111 " --> pdb=" O SER S 107 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 104 through 111' Processing helix chain 'S' and resid 119 through 126 removed outlier: 3.589A pdb=" N GLU S 124 " --> pdb=" O SER S 120 " (cutoff:3.500A) Processing helix chain 'S' and resid 131 through 150 removed outlier: 3.500A pdb=" N CYS S 136 " --> pdb=" O ALA S 132 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TRP S 147 " --> pdb=" O GLN S 143 " (cutoff:3.500A) Processing helix chain 'S' and resid 153 through 171 removed outlier: 3.817A pdb=" N GLU S 157 " --> pdb=" O GLU S 153 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL S 162 " --> pdb=" O PHE S 158 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N VAL S 163 " --> pdb=" O ASN S 159 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ILE S 164 " --> pdb=" O ARG S 160 " (cutoff:3.500A) Proline residue: S 165 - end of helix removed outlier: 4.522A pdb=" N TYR S 170 " --> pdb=" O ASN S 166 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N TYR S 171 " --> pdb=" O LEU S 167 " (cutoff:3.500A) Processing helix chain 'S' and resid 174 through 199 removed outlier: 3.619A pdb=" N ILE S 179 " --> pdb=" O SER S 175 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA S 181 " --> pdb=" O ASN S 177 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N LYS S 182 " --> pdb=" O LEU S 178 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU S 183 " --> pdb=" O ILE S 179 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N PHE S 185 " --> pdb=" O ALA S 181 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N TYR S 186 " --> pdb=" O LYS S 182 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE S 187 " --> pdb=" O LEU S 183 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N SER S 198 " --> pdb=" O LEU S 194 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N GLU S 199 " --> pdb=" O ALA S 195 " (cutoff:3.500A) Processing helix chain 'S' and resid 201 through 225 removed outlier: 4.398A pdb=" N ASN S 205 " --> pdb=" O ILE S 201 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ILE S 208 " --> pdb=" O ASP S 204 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ILE S 209 " --> pdb=" O ASN S 205 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N MET S 215 " --> pdb=" O ARG S 211 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU S 223 " --> pdb=" O LYS S 219 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LYS S 224 " --> pdb=" O ILE S 220 " (cutoff:3.500A) Processing helix chain 'S' and resid 226 through 245 removed outlier: 3.594A pdb=" N ILE S 234 " --> pdb=" O LYS S 230 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU S 236 " --> pdb=" O MET S 232 " (cutoff:3.500A) Processing helix chain 'S' and resid 246 through 257 removed outlier: 3.581A pdb=" N SER S 251 " --> pdb=" O VAL S 247 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N ASP S 252 " --> pdb=" O ASP S 248 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N SER S 255 " --> pdb=" O SER S 251 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYS S 256 " --> pdb=" O ASP S 252 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LEU S 257 " --> pdb=" O PHE S 253 " (cutoff:3.500A) Processing helix chain 'S' and resid 265 through 284 removed outlier: 3.574A pdb=" N GLU S 269 " --> pdb=" O SER S 265 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU S 276 " --> pdb=" O TYR S 272 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N SER S 277 " --> pdb=" O PHE S 273 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS S 278 " --> pdb=" O PHE S 274 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ILE S 282 " --> pdb=" O LYS S 278 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLN S 283 " --> pdb=" O ILE S 279 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU S 284 " --> pdb=" O ASN S 280 " (cutoff:3.500A) Processing helix chain 'S' and resid 285 through 301 removed outlier: 4.145A pdb=" N ALA S 289 " --> pdb=" O ASP S 285 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLU S 291 " --> pdb=" O SER S 287 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE S 294 " --> pdb=" O ASN S 290 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA S 295 " --> pdb=" O GLU S 291 " (cutoff:3.500A) Proline residue: S 301 - end of helix Processing helix chain 'S' and resid 303 through 325 removed outlier: 3.706A pdb=" N LEU S 307 " --> pdb=" O ASN S 303 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N GLY S 308 " --> pdb=" O SER S 304 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N PHE S 309 " --> pdb=" O LYS S 305 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLN S 312 " --> pdb=" O GLY S 308 " (cutoff:3.500A) Processing helix chain 'S' and resid 329 through 337 removed outlier: 4.470A pdb=" N PHE S 333 " --> pdb=" O GLU S 329 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N HIS S 334 " --> pdb=" O LEU S 330 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N ASN S 337 " --> pdb=" O PHE S 333 " (cutoff:3.500A) Processing helix chain 'S' and resid 338 through 355 Proline residue: S 344 - end of helix removed outlier: 3.555A pdb=" N GLY S 355 " --> pdb=" O ALA S 351 " (cutoff:3.500A) Processing helix chain 'S' and resid 356 through 368 removed outlier: 3.649A pdb=" N SER S 362 " --> pdb=" O LYS S 358 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N THR S 365 " --> pdb=" O THR S 361 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LYS S 368 " --> pdb=" O ILE S 364 " (cutoff:3.500A) Processing helix chain 'S' and resid 369 through 375 removed outlier: 3.685A pdb=" N ASP S 374 " --> pdb=" O LEU S 370 " (cutoff:3.500A) Processing helix chain 'S' and resid 381 through 398 removed outlier: 4.838A pdb=" N SER S 385 " --> pdb=" O VAL S 381 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASN S 386 " --> pdb=" O ARG S 382 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE S 388 " --> pdb=" O ARG S 384 " (cutoff:3.500A) Processing helix chain 'S' and resid 403 through 412 removed outlier: 3.845A pdb=" N ILE S 407 " --> pdb=" O SER S 403 " (cutoff:3.500A) Processing helix chain 'S' and resid 415 through 430 removed outlier: 3.668A pdb=" N ARG S 428 " --> pdb=" O SER S 424 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASP S 429 " --> pdb=" O ARG S 425 " (cutoff:3.500A) Processing helix chain 'S' and resid 450 through 490 removed outlier: 4.578A pdb=" N SER S 454 " --> pdb=" O ASN S 450 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N GLU S 455 " --> pdb=" O ILE S 451 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N ASP S 456 " --> pdb=" O TYR S 452 " (cutoff:3.500A) Proline residue: S 457 - end of helix removed outlier: 3.575A pdb=" N GLU S 463 " --> pdb=" O GLN S 459 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ARG S 480 " --> pdb=" O LEU S 476 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N TYR S 481 " --> pdb=" O VAL S 477 " (cutoff:3.500A) Proline residue: S 482 - end of helix removed outlier: 3.808A pdb=" N LYS S 485 " --> pdb=" O TYR S 481 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLN S 488 " --> pdb=" O ASP S 484 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N ASN S 490 " --> pdb=" O LYS S 486 " (cutoff:3.500A) Processing helix chain 'P' and resid 4 through 21 removed outlier: 3.603A pdb=" N LYS P 8 " --> pdb=" O ASP P 4 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS P 11 " --> pdb=" O ILE P 7 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLN P 15 " --> pdb=" O LYS P 11 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU P 19 " --> pdb=" O GLN P 15 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N PHE P 21 " --> pdb=" O LEU P 17 " (cutoff:3.500A) Processing helix chain 'P' and resid 22 through 31 removed outlier: 3.745A pdb=" N GLN P 29 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASN P 30 " --> pdb=" O SER P 26 " (cutoff:3.500A) Processing helix chain 'P' and resid 32 through 45 removed outlier: 4.114A pdb=" N GLN P 38 " --> pdb=" O SER P 34 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEU P 39 " --> pdb=" O ALA P 35 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N LEU P 42 " --> pdb=" O GLN P 38 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU P 43 " --> pdb=" O LEU P 39 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N LYS P 45 " --> pdb=" O VAL P 41 " (cutoff:3.500A) Processing helix chain 'P' and resid 49 through 66 removed outlier: 3.851A pdb=" N ALA P 53 " --> pdb=" O ALA P 49 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LYS P 56 " --> pdb=" O LEU P 52 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLU P 57 " --> pdb=" O ALA P 53 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL P 63 " --> pdb=" O LEU P 59 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N ASP P 64 " --> pdb=" O ALA P 60 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LEU P 65 " --> pdb=" O LYS P 61 " (cutoff:3.500A) Processing helix chain 'P' and resid 69 through 86 removed outlier: 6.506A pdb=" N ASP P 73 " --> pdb=" O ARG P 69 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N ASP P 74 " --> pdb=" O ASN P 70 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU P 75 " --> pdb=" O LYS P 71 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR P 80 " --> pdb=" O ASN P 76 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LYS P 85 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N HIS P 86 " --> pdb=" O LEU P 82 " (cutoff:3.500A) Processing helix chain 'P' and resid 90 through 108 removed outlier: 4.417A pdb=" N GLN P 94 " --> pdb=" O LYS P 90 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N TYR P 95 " --> pdb=" O LEU P 91 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET P 96 " --> pdb=" O SER P 92 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N MET P 101 " --> pdb=" O ILE P 97 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU P 102 " --> pdb=" O GLN P 98 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS P 105 " --> pdb=" O MET P 101 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LYS P 108 " --> pdb=" O LEU P 104 " (cutoff:3.500A) Processing helix chain 'P' and resid 110 through 126 removed outlier: 3.574A pdb=" N VAL P 118 " --> pdb=" O THR P 114 " (cutoff:3.500A) Processing helix chain 'P' and resid 133 through 149 removed outlier: 4.608A pdb=" N ARG P 138 " --> pdb=" O VAL P 134 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LYS P 141 " --> pdb=" O ALA P 137 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASP P 142 " --> pdb=" O ARG P 138 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LEU P 143 " --> pdb=" O VAL P 139 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE P 146 " --> pdb=" O ASP P 142 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLU P 149 " --> pdb=" O GLU P 145 " (cutoff:3.500A) Processing helix chain 'P' and resid 152 through 167 removed outlier: 3.711A pdb=" N GLU P 162 " --> pdb=" O ASP P 158 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN P 164 " --> pdb=" O LEU P 160 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N VAL P 165 " --> pdb=" O CYS P 161 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU P 166 " --> pdb=" O GLU P 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 172 through 191 Processing helix chain 'P' and resid 192 through 204 removed outlier: 3.756A pdb=" N ALA P 196 " --> pdb=" O ASP P 192 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL P 198 " --> pdb=" O SER P 194 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU P 199 " --> pdb=" O GLN P 195 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS P 202 " --> pdb=" O VAL P 198 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE P 203 " --> pdb=" O LEU P 199 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N LEU P 204 " --> pdb=" O SER P 200 " (cutoff:3.500A) Processing helix chain 'P' and resid 210 through 232 removed outlier: 4.044A pdb=" N GLU P 214 " --> pdb=" O ASN P 210 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N SER P 215 " --> pdb=" O PRO P 211 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N LEU P 216 " --> pdb=" O LYS P 212 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU P 218 " --> pdb=" O GLU P 214 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LYS P 231 " --> pdb=" O ILE P 227 " (cutoff:3.500A) Processing helix chain 'P' and resid 233 through 248 removed outlier: 3.512A pdb=" N VAL P 237 " --> pdb=" O GLU P 233 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU P 241 " --> pdb=" O VAL P 237 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR P 247 " --> pdb=" O GLU P 243 " (cutoff:3.500A) removed outlier: 5.614A pdb=" N ASP P 248 " --> pdb=" O ILE P 244 " (cutoff:3.500A) Processing helix chain 'P' and resid 254 through 272 removed outlier: 4.203A pdb=" N LYS P 258 " --> pdb=" O GLU P 254 " (cutoff:3.500A) Proline residue: P 259 - end of helix removed outlier: 3.621A pdb=" N VAL P 269 " --> pdb=" O VAL P 265 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU P 270 " --> pdb=" O TYR P 266 " (cutoff:3.500A) Proline residue: P 272 - end of helix Processing helix chain 'P' and resid 274 through 287 removed outlier: 4.145A pdb=" N ASN P 278 " --> pdb=" O GLY P 274 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N HIS P 282 " --> pdb=" O ASN P 278 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS P 283 " --> pdb=" O ASP P 279 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE P 284 " --> pdb=" O LEU P 280 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLN P 285 " --> pdb=" O ILE P 281 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASN P 286 " --> pdb=" O HIS P 282 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP P 287 " --> pdb=" O LYS P 283 " (cutoff:3.500A) Processing helix chain 'P' and resid 288 through 294 removed outlier: 4.278A pdb=" N LYS P 292 " --> pdb=" O ASN P 288 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N LEU P 293 " --> pdb=" O ASN P 289 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N GLU P 294 " --> pdb=" O LEU P 290 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 288 through 294' Processing helix chain 'P' and resid 295 through 305 removed outlier: 3.735A pdb=" N LEU P 302 " --> pdb=" O SER P 298 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N PHE P 303 " --> pdb=" O LEU P 299 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR P 304 " --> pdb=" O VAL P 300 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N THR P 305 " --> pdb=" O LYS P 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 310 through 322 Proline residue: P 320 - end of helix Processing helix chain 'P' and resid 331 through 357 removed outlier: 4.143A pdb=" N LYS P 335 " --> pdb=" O GLY P 331 " (cutoff:3.500A) removed outlier: 5.669A pdb=" N HIS P 336 " --> pdb=" O GLU P 332 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N HIS P 337 " --> pdb=" O ALA P 333 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASP P 340 " --> pdb=" O HIS P 336 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LEU P 341 " --> pdb=" O HIS P 337 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLN P 342 " --> pdb=" O TRP P 338 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N LYS P 343 " --> pdb=" O GLU P 339 " (cutoff:3.500A) Processing helix chain 'P' and resid 361 through 370 removed outlier: 3.894A pdb=" N GLU P 367 " --> pdb=" O LEU P 363 " (cutoff:3.500A) Processing helix chain 'P' and resid 372 through 387 removed outlier: 3.599A pdb=" N GLY P 387 " --> pdb=" O LEU P 383 " (cutoff:3.500A) Processing helix chain 'P' and resid 407 through 440 removed outlier: 3.522A pdb=" N GLU P 414 " --> pdb=" O GLN P 410 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N THR P 434 " --> pdb=" O GLY P 430 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE P 438 " --> pdb=" O THR P 434 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1 through 17 removed outlier: 3.552A pdb=" N LEU Q 14 " --> pdb=" O GLU Q 10 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASN Q 16 " --> pdb=" O ARG Q 12 " (cutoff:3.500A) Processing helix chain 'Q' and resid 21 through 40 removed outlier: 4.577A pdb=" N GLN Q 25 " --> pdb=" O ASN Q 21 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL Q 26 " --> pdb=" O GLU Q 22 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN Q 37 " --> pdb=" O LYS Q 33 " (cutoff:3.500A) Processing helix chain 'Q' and resid 41 through 46 removed outlier: 6.829A pdb=" N SER Q 45 " --> pdb=" O ALA Q 41 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL Q 46 " --> pdb=" O ALA Q 42 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 41 through 46' Processing helix chain 'Q' and resid 51 through 68 removed outlier: 4.654A pdb=" N GLU Q 55 " --> pdb=" O ARG Q 51 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ILE Q 58 " --> pdb=" O GLN Q 54 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N MET Q 68 " --> pdb=" O LEU Q 64 " (cutoff:3.500A) Processing helix chain 'Q' and resid 72 through 82 removed outlier: 4.050A pdb=" N GLU Q 76 " --> pdb=" O ASP Q 72 " (cutoff:3.500A) Proline residue: Q 79 - end of helix removed outlier: 4.298A pdb=" N THR Q 82 " --> pdb=" O ILE Q 78 " (cutoff:3.500A) Processing helix chain 'Q' and resid 84 through 89 removed outlier: 3.950A pdb=" N PHE Q 88 " --> pdb=" O TYR Q 84 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ALA Q 89 " --> pdb=" O MET Q 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 84 through 89' Processing helix chain 'Q' and resid 92 through 108 removed outlier: 3.988A pdb=" N VAL Q 96 " --> pdb=" O LYS Q 92 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N THR Q 99 " --> pdb=" O LYS Q 95 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLN Q 106 " --> pdb=" O GLU Q 102 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N VAL Q 107 " --> pdb=" O LYS Q 103 " (cutoff:3.500A) Proline residue: Q 108 - end of helix Processing helix chain 'Q' and resid 110 through 129 removed outlier: 3.894A pdb=" N GLN Q 114 " --> pdb=" O SER Q 110 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ILE Q 115 " --> pdb=" O LEU Q 111 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N PHE Q 124 " --> pdb=" O LYS Q 120 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS Q 126 " --> pdb=" O ILE Q 122 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ARG Q 127 " --> pdb=" O GLU Q 123 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N GLU Q 128 " --> pdb=" O PHE Q 124 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS Q 129 " --> pdb=" O ALA Q 125 " (cutoff:3.500A) Processing helix chain 'Q' and resid 130 through 149 removed outlier: 3.519A pdb=" N LYS Q 134 " --> pdb=" O ARG Q 130 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N TYR Q 146 " --> pdb=" O ALA Q 142 " (cutoff:3.500A) Processing helix chain 'Q' and resid 150 through 166 removed outlier: 3.799A pdb=" N SER Q 154 " --> pdb=" O GLN Q 150 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU Q 157 " --> pdb=" O ASP Q 153 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG Q 163 " --> pdb=" O ASN Q 159 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N GLU Q 164 " --> pdb=" O ASP Q 160 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE Q 165 " --> pdb=" O LEU Q 161 " (cutoff:3.500A) Processing helix chain 'Q' and resid 173 through 189 removed outlier: 3.973A pdb=" N VAL Q 177 " --> pdb=" O SER Q 173 " (cutoff:3.500A) Processing helix chain 'Q' and resid 190 through 207 removed outlier: 3.881A pdb=" N SER Q 194 " --> pdb=" O ASN Q 190 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N SER Q 207 " --> pdb=" O THR Q 203 " (cutoff:3.500A) Processing helix chain 'Q' and resid 211 through 230 removed outlier: 3.521A pdb=" N VAL Q 215 " --> pdb=" O PRO Q 211 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLU Q 228 " --> pdb=" O ILE Q 224 " (cutoff:3.500A) Processing helix chain 'Q' and resid 231 through 249 removed outlier: 4.121A pdb=" N ALA Q 235 " --> pdb=" O ASP Q 231 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N SER Q 237 " --> pdb=" O LYS Q 233 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N TYR Q 238 " --> pdb=" O THR Q 234 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLU Q 244 " --> pdb=" O PHE Q 240 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR Q 246 " --> pdb=" O SER Q 242 " (cutoff:3.500A) Processing helix chain 'Q' and resid 253 through 273 removed outlier: 4.041A pdb=" N LYS Q 257 " --> pdb=" O ASN Q 253 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN Q 260 " --> pdb=" O GLU Q 256 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N SER Q 268 " --> pdb=" O TYR Q 264 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LYS Q 269 " --> pdb=" O MET Q 265 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N ILE Q 270 " --> pdb=" O LEU Q 266 " (cutoff:3.500A) Processing helix chain 'Q' and resid 274 through 283 removed outlier: 3.948A pdb=" N VAL Q 278 " --> pdb=" O LEU Q 274 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LYS Q 279 " --> pdb=" O ILE Q 275 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU Q 282 " --> pdb=" O VAL Q 278 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N ASN Q 283 " --> pdb=" O LYS Q 279 " (cutoff:3.500A) Processing helix chain 'Q' and resid 285 through 292 removed outlier: 5.955A pdb=" N GLU Q 289 " --> pdb=" O LYS Q 285 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TYR Q 291 " --> pdb=" O THR Q 287 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLN Q 292 " --> pdb=" O LYS Q 288 " (cutoff:3.500A) Processing helix chain 'Q' and resid 293 through 309 removed outlier: 3.639A pdb=" N ASP Q 297 " --> pdb=" O SER Q 293 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS Q 300 " --> pdb=" O ILE Q 296 " (cutoff:3.500A) Processing helix chain 'Q' and resid 310 through 322 removed outlier: 3.709A pdb=" N PHE Q 314 " --> pdb=" O SER Q 310 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLN Q 320 " --> pdb=" O THR Q 316 " (cutoff:3.500A) Processing helix chain 'Q' and resid 323 through 328 Processing helix chain 'Q' and resid 329 through 352 Processing helix chain 'Q' and resid 358 through 367 removed outlier: 3.682A pdb=" N ILE Q 365 " --> pdb=" O HIS Q 361 " (cutoff:3.500A) Processing helix chain 'Q' and resid 369 through 384 removed outlier: 3.512A pdb=" N GLU Q 374 " --> pdb=" O THR Q 370 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLN Q 379 " --> pdb=" O GLY Q 375 " (cutoff:3.500A) Processing helix chain 'Q' and resid 406 through 431 removed outlier: 3.827A pdb=" N GLU Q 414 " --> pdb=" O ASP Q 410 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL Q 423 " --> pdb=" O LEU Q 419 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP Q 424 " --> pdb=" O ASN Q 420 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLN Q 425 " --> pdb=" O LYS Q 421 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LYS Q 429 " --> pdb=" O GLN Q 425 " (cutoff:3.500A) Processing helix chain 'R' and resid 20 through 36 removed outlier: 4.502A pdb=" N TYR R 24 " --> pdb=" O ARG R 20 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLU R 25 " --> pdb=" O VAL R 21 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU R 32 " --> pdb=" O GLU R 28 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LEU R 33 " --> pdb=" O LYS R 29 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N SER R 36 " --> pdb=" O LEU R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 39 through 57 Processing helix chain 'R' and resid 59 through 71 removed outlier: 4.110A pdb=" N CYS R 67 " --> pdb=" O TYR R 63 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU R 71 " --> pdb=" O CYS R 67 " (cutoff:3.500A) Processing helix chain 'R' and resid 95 through 124 removed outlier: 3.605A pdb=" N TYR R 99 " --> pdb=" O ASP R 95 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU R 115 " --> pdb=" O LYS R 111 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LYS R 116 " --> pdb=" O GLU R 112 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU R 120 " --> pdb=" O LYS R 116 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ASP R 124 " --> pdb=" O LEU R 120 " (cutoff:3.500A) Processing helix chain 'R' and resid 128 through 145 removed outlier: 3.896A pdb=" N LEU R 137 " --> pdb=" O ALA R 133 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLY R 138 " --> pdb=" O TRP R 134 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU R 139 " --> pdb=" O ILE R 135 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N TYR R 140 " --> pdb=" O ASN R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 146 through 161 removed outlier: 3.782A pdb=" N ALA R 150 " --> pdb=" O ASP R 146 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS R 152 " --> pdb=" O ASP R 148 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR R 153 " --> pdb=" O ASN R 149 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER R 157 " --> pdb=" O THR R 153 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N ALA R 161 " --> pdb=" O SER R 157 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 182 removed outlier: 3.748A pdb=" N GLY R 178 " --> pdb=" O ILE R 174 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N PHE R 179 " --> pdb=" O ALA R 175 " (cutoff:3.500A) Processing helix chain 'R' and resid 183 through 202 removed outlier: 3.752A pdb=" N VAL R 187 " --> pdb=" O ASP R 183 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS R 190 " --> pdb=" O TYR R 186 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU R 192 " --> pdb=" O LYS R 188 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ALA R 193 " --> pdb=" O GLU R 189 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL R 194 " --> pdb=" O LYS R 190 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLU R 199 " --> pdb=" O ASN R 195 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LYS R 200 " --> pdb=" O SER R 196 " (cutoff:3.500A) Processing helix chain 'R' and resid 204 through 222 removed outlier: 4.393A pdb=" N ARG R 209 " --> pdb=" O GLU R 205 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ARG R 222 " --> pdb=" O CYS R 218 " (cutoff:3.500A) Processing helix chain 'R' and resid 223 through 238 removed outlier: 4.012A pdb=" N ALA R 227 " --> pdb=" O ASN R 223 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LYS R 229 " --> pdb=" O LYS R 225 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ASP R 233 " --> pdb=" O LYS R 229 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER R 234 " --> pdb=" O LEU R 230 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU R 235 " --> pdb=" O LEU R 231 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA R 236 " --> pdb=" O VAL R 232 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N PHE R 238 " --> pdb=" O SER R 234 " (cutoff:3.500A) Processing helix chain 'R' and resid 245 through 260 Processing helix chain 'R' and resid 263 through 274 removed outlier: 3.588A pdb=" N ILE R 271 " --> pdb=" O LYS R 267 " (cutoff:3.500A) Proline residue: R 274 - end of helix Processing helix chain 'R' and resid 275 through 280 removed outlier: 3.723A pdb=" N LEU R 279 " --> pdb=" O GLU R 275 " (cutoff:3.500A) Processing helix chain 'R' and resid 283 through 299 removed outlier: 3.587A pdb=" N SER R 295 " --> pdb=" O SER R 291 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N TYR R 297 " --> pdb=" O THR R 293 " (cutoff:3.500A) Processing helix chain 'R' and resid 301 through 315 removed outlier: 4.143A pdb=" N PHE R 305 " --> pdb=" O TYR R 301 " (cutoff:3.500A) Proline residue: R 306 - end of helix removed outlier: 3.797A pdb=" N LEU R 309 " --> pdb=" O PHE R 305 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA R 313 " --> pdb=" O LEU R 309 " (cutoff:3.500A) Processing helix chain 'R' and resid 319 through 326 removed outlier: 3.657A pdb=" N ASN R 323 " --> pdb=" O CYS R 319 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ARG R 324 " --> pdb=" O LYS R 320 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N HIS R 325 " --> pdb=" O TYR R 321 " (cutoff:3.500A) Processing helix chain 'R' and resid 327 through 346 removed outlier: 3.611A pdb=" N ARG R 335 " --> pdb=" O ARG R 331 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N LYS R 346 " --> pdb=" O LEU R 342 " (cutoff:3.500A) Processing helix chain 'R' and resid 349 through 358 removed outlier: 3.561A pdb=" N PHE R 357 " --> pdb=" O MET R 353 " (cutoff:3.500A) Processing helix chain 'R' and resid 360 through 373 removed outlier: 3.622A pdb=" N LEU R 364 " --> pdb=" O SER R 360 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASP R 365 " --> pdb=" O VAL R 361 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ASN R 366 " --> pdb=" O ALA R 362 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ASP R 367 " --> pdb=" O PHE R 363 " (cutoff:3.500A) removed outlier: 3.784A 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: 3.653A pdb=" N GLN R 399 " --> pdb=" O ASN R 395 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU R 402 " --> pdb=" O ALA R 398 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LYS R 405 " --> pdb=" O HIS R 401 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN R 406 " --> pdb=" O LEU R 402 " (cutoff:3.500A) Processing helix chain 'U' and resid 11 through 26 removed outlier: 3.551A pdb=" N LEU U 15 " --> pdb=" O ALA U 11 " (cutoff:3.500A) Processing helix chain 'U' and resid 69 through 84 removed outlier: 3.904A pdb=" N ILE U 73 " --> pdb=" O ASP U 69 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N GLU U 74 " --> pdb=" O HIS U 70 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASN U 75 " --> pdb=" O ASN U 71 " (cutoff:3.500A) Processing helix chain 'U' and resid 101 through 112 removed outlier: 4.730A pdb=" N LYS U 105 " --> pdb=" O ALA U 101 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE U 106 " --> pdb=" O SER U 102 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N GLU U 108 " --> pdb=" O LEU U 104 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N LEU U 109 " --> pdb=" O LYS U 105 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N PHE U 110 " --> pdb=" O ILE U 106 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LYS U 111 " --> pdb=" O ASN U 107 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N LYS U 112 " --> pdb=" O GLU U 108 " (cutoff:3.500A) Processing helix chain 'U' and resid 164 through 176 removed outlier: 3.510A pdb=" N ILE U 169 " --> pdb=" O GLU U 165 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY U 170 " --> pdb=" O ALA U 166 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU U 172 " --> pdb=" O GLU U 168 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU U 175 " --> pdb=" O VAL U 171 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N ARG U 176 " --> pdb=" O GLU U 172 " (cutoff:3.500A) Processing helix chain 'U' and resid 185 through 216 removed outlier: 3.504A pdb=" N LEU U 197 " --> pdb=" O GLN U 193 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL U 208 " --> pdb=" O LEU U 204 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N VAL U 214 " --> pdb=" O TYR U 210 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE U 215 " --> pdb=" O LEU U 211 " (cutoff:3.500A) Processing helix chain 'U' and resid 222 through 236 removed outlier: 3.735A pdb=" N LEU U 226 " --> pdb=" O ASN U 222 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LYS U 228 " --> pdb=" O THR U 224 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU U 229 " --> pdb=" O ILE U 225 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASP U 231 " --> pdb=" O GLY U 227 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N PHE U 233 " --> pdb=" O LEU U 229 " (cutoff:3.500A) Processing helix chain 'U' and resid 241 through 292 removed outlier: 3.673A pdb=" N ASP U 248 " --> pdb=" O ASP U 244 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ILE U 285 " --> pdb=" O LEU U 281 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ILE U 286 " --> pdb=" O VAL U 282 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LEU U 291 " --> pdb=" O ALA U 287 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ILE U 292 " --> pdb=" O PHE U 288 " (cutoff:3.500A) Processing helix chain 'O' and resid 6 through 18 removed outlier: 4.059A pdb=" N ILE O 10 " --> pdb=" O GLU O 6 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N SER O 12 " --> pdb=" O ASP O 8 " (cutoff:3.500A) Processing helix chain 'O' and resid 19 through 36 removed outlier: 3.515A pdb=" N HIS O 23 " --> pdb=" O ASP O 19 " (cutoff:3.500A) Proline residue: O 24 - end of helix removed outlier: 3.867A pdb=" N GLN O 28 " --> pdb=" O PRO O 24 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N PHE O 29 " --> pdb=" O LEU O 25 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLU O 30 " --> pdb=" O PHE O 26 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU O 34 " --> pdb=" O GLU O 30 " (cutoff:3.500A) Processing helix chain 'O' and resid 37 through 53 removed outlier: 4.454A pdb=" N ASP O 51 " --> pdb=" O LYS O 47 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ALA O 52 " --> pdb=" O PHE O 48 " (cutoff:3.500A) Processing helix chain 'O' and resid 55 through 69 removed outlier: 4.656A pdb=" N LEU O 59 " --> pdb=" O THR O 55 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ARG O 60 " --> pdb=" O PRO O 56 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ASN O 64 " --> pdb=" O ARG O 60 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N SER O 67 " --> pdb=" O ASP O 63 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS O 68 " --> pdb=" O ASN O 64 " (cutoff:3.500A) Processing helix chain 'O' and resid 74 through 90 removed outlier: 3.734A pdb=" N TYR O 81 " --> pdb=" O SER O 77 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU O 82 " --> pdb=" O VAL O 78 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP O 88 " --> pdb=" O ALA O 84 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N LYS O 90 " --> pdb=" O LEU O 86 " (cutoff:3.500A) Processing helix chain 'O' and resid 91 through 118 removed outlier: 3.633A pdb=" N SER O 95 " --> pdb=" O ASP O 91 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP O 100 " --> pdb=" O LEU O 96 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP O 101 " --> pdb=" O LYS O 97 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N SER O 111 " --> pdb=" O GLN O 107 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N LYS O 112 " --> pdb=" O GLU O 108 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N ARG O 115 " --> pdb=" O SER O 111 " (cutoff:3.500A) Processing helix chain 'O' and resid 122 through 141 removed outlier: 3.923A pdb=" N ILE O 126 " --> pdb=" O HIS O 122 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU O 127 " --> pdb=" O GLY O 123 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU O 128 " --> pdb=" O ASP O 124 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLU O 132 " --> pdb=" O LEU O 128 " (cutoff:3.500A) Processing helix chain 'O' and resid 142 through 160 removed outlier: 3.615A pdb=" N ALA O 146 " --> pdb=" O ASP O 142 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU O 149 " --> pdb=" O LYS O 145 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASP O 152 " --> pdb=" O ASP O 148 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS O 160 " --> pdb=" O THR O 156 " (cutoff:3.500A) Processing helix chain 'O' and resid 164 through 183 removed outlier: 3.675A pdb=" N THR O 168 " --> pdb=" O PRO O 164 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASN O 175 " --> pdb=" O PHE O 171 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN O 177 " --> pdb=" O SER O 173 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N PHE O 181 " --> pdb=" O GLN O 177 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LYS O 182 " --> pdb=" O TYR O 178 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASN O 183 " --> pdb=" O PHE O 179 " (cutoff:3.500A) Processing helix chain 'O' and resid 184 through 199 removed outlier: 3.740A pdb=" N PHE O 188 " --> pdb=" O ASP O 184 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR O 191 " --> pdb=" O SER O 187 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU O 193 " --> pdb=" O TYR O 189 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU O 194 " --> pdb=" O TYR O 190 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR O 198 " --> pdb=" O LEU O 194 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU O 199 " --> pdb=" O TYR O 195 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 224 removed outlier: 3.525A pdb=" N ARG O 210 " --> pdb=" O THR O 206 " (cutoff:3.500A) Processing helix chain 'O' and resid 229 through 237 removed outlier: 3.909A pdb=" N LEU O 233 " --> pdb=" O ASN O 229 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LEU O 234 " --> pdb=" O PHE O 230 " (cutoff:3.500A) Proline residue: O 237 - end of helix Processing helix chain 'O' and resid 238 through 243 removed outlier: 3.828A pdb=" N ILE O 242 " --> pdb=" O ILE O 238 " (cutoff:3.500A) removed outlier: 4.428A 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 245 through 261 removed outlier: 3.587A pdb=" N ASP O 249 " --> pdb=" O ASP O 245 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N TRP O 250 " --> pdb=" O SER O 246 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU O 251 " --> pdb=" O ASN O 247 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N PHE O 252 " --> pdb=" O TYR O 248 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU O 255 " --> pdb=" O LEU O 251 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL O 260 " --> pdb=" O ASN O 256 " (cutoff:3.500A) Processing helix chain 'O' and resid 262 through 278 removed outlier: 4.032A pdb=" N PHE O 266 " --> pdb=" O ASP O 262 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N VAL O 272 " --> pdb=" O SER O 268 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN O 273 " --> pdb=" O LEU O 269 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N SER O 275 " --> pdb=" O LYS O 271 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N LYS O 276 " --> pdb=" O VAL O 272 " (cutoff:3.500A) Proline residue: O 278 - end of helix Processing helix chain 'O' and resid 279 through 284 removed outlier: 4.170A pdb=" N HIS O 283 " --> pdb=" O ILE O 279 " (cutoff:3.500A) Processing helix chain 'O' and resid 285 through 304 removed outlier: 4.023A pdb=" N ILE O 291 " --> pdb=" O LEU O 287 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N CYS O 292 " --> pdb=" O ARG O 288 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL O 300 " --> pdb=" O LEU O 296 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N ASN O 304 " --> pdb=" O VAL O 300 " (cutoff:3.500A) Processing helix chain 'O' and resid 309 through 318 Processing helix chain 'O' and resid 320 through 335 removed outlier: 3.651A pdb=" N GLU O 325 " --> pdb=" O LYS O 321 " (cutoff:3.500A) Processing helix chain 'O' and resid 360 through 389 removed outlier: 3.808A pdb=" N ARG O 369 " --> pdb=" O LYS O 365 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU O 372 " --> pdb=" O ASP O 368 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TRP O 373 " --> pdb=" O ARG O 369 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N GLY O 388 " --> pdb=" O MET O 384 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLN O 389 " --> pdb=" O GLU O 385 " (cutoff:3.500A) Processing helix chain 'H' and resid 44 through 69 removed outlier: 4.869A pdb=" N LYS H 48 " --> pdb=" O PRO H 44 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N THR H 52 " --> pdb=" O LYS H 48 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN H 54 " --> pdb=" O LYS H 50 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP H 58 " --> pdb=" O ASN H 54 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLY H 68 " --> pdb=" O LYS H 64 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N VAL H 69 " --> pdb=" O GLU H 65 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 90 removed outlier: 4.747A pdb=" N LEU H 81 " --> pdb=" O ALA H 77 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N TRP H 82 " --> pdb=" O PRO H 78 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP H 83 " --> pdb=" O SER H 79 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N ILE H 84 " --> pdb=" O HIS H 80 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N MET H 85 " --> pdb=" O LEU H 81 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ARG H 88 " --> pdb=" O ILE H 84 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 112 removed outlier: 4.155A pdb=" N GLU H 111 " --> pdb=" O LYS H 107 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N SER H 112 " --> pdb=" O GLY H 108 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 107 through 112' Processing helix chain 'H' and resid 119 through 124 removed outlier: 5.567A pdb=" N GLY H 123 " --> pdb=" O ASN H 119 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N ASN H 124 " --> pdb=" O ASN H 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 119 through 124' Processing helix chain 'H' and resid 127 through 133 removed outlier: 4.825A pdb=" N GLN H 132 " --> pdb=" O ASN H 128 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N SER H 133 " --> pdb=" O SER H 129 " (cutoff:3.500A) Processing helix chain 'H' and resid 164 through 169 removed outlier: 5.125A pdb=" N GLU H 169 " --> pdb=" O PRO H 165 " (cutoff:3.500A) Processing helix chain 'H' and resid 193 through 200 removed outlier: 6.600A pdb=" N MET H 197 " --> pdb=" O PRO H 193 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N MET H 198 " --> pdb=" O SER H 194 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL H 200 " --> pdb=" O THR H 196 " (cutoff:3.500A) Processing helix chain 'H' and resid 207 through 212 removed outlier: 3.988A pdb=" N VAL H 211 " --> pdb=" O THR H 207 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N GLY H 212 " --> pdb=" O TYR H 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 207 through 212' Processing helix chain 'H' and resid 215 through 231 removed outlier: 3.857A pdb=" N GLU H 219 " --> pdb=" O LYS H 215 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N LEU H 221 " --> pdb=" O GLN H 217 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG H 222 " --> pdb=" O ILE H 218 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU H 226 " --> pdb=" O ARG H 222 " (cutoff:3.500A) removed outlier: 4.371A 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 removed outlier: 4.575A pdb=" N LEU H 238 " --> pdb=" O ARG H 234 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 268 removed outlier: 3.773A pdb=" N ALA H 264 " --> pdb=" O ALA H 260 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASN H 265 " --> pdb=" O ARG H 261 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ARG H 266 " --> pdb=" O ALA H 262 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N THR H 267 " --> pdb=" O VAL H 263 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ASP H 268 " --> pdb=" O ALA H 264 " (cutoff:3.500A) Processing helix chain 'H' and resid 285 through 302 removed outlier: 3.538A pdb=" N ARG H 289 " --> pdb=" O GLY H 285 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ARG H 299 " --> pdb=" O PHE H 295 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N THR H 300 " --> pdb=" O GLU H 296 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS H 301 " --> pdb=" O MET H 297 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N LYS H 302 " --> pdb=" O ALA H 298 " (cutoff:3.500A) Processing helix chain 'H' and resid 311 through 316 removed outlier: 6.040A pdb=" N GLY H 315 " --> pdb=" O ILE H 311 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N GLY H 316 " --> pdb=" O ASP H 312 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 311 through 316' Processing helix chain 'H' and resid 325 through 342 removed outlier: 4.483A pdb=" N VAL H 329 " --> pdb=" O GLY H 325 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLN H 330 " --> pdb=" O ASP H 326 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ARG H 331 " --> pdb=" O ASN H 327 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N THR H 332 " --> pdb=" O GLU H 328 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N MET H 333 " --> pdb=" O VAL H 329 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU H 334 " --> pdb=" O GLN H 330 " (cutoff:3.500A) Processing helix chain 'H' and resid 357 through 362 removed outlier: 4.040A pdb=" N LEU H 361 " --> pdb=" O ARG H 357 " (cutoff:3.500A) removed outlier: 6.038A 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 381 through 397 removed outlier: 4.319A pdb=" N ALA H 386 " --> pdb=" O LEU H 382 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ASN H 387 " --> pdb=" O GLU H 383 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE H 388 " --> pdb=" O GLY H 384 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE H 391 " --> pdb=" O ASN H 387 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N HIS H 392 " --> pdb=" O ILE H 388 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N SER H 395 " --> pdb=" O ILE H 391 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N MET H 396 " --> pdb=" O HIS H 392 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N SER H 397 " --> pdb=" O SER H 393 " (cutoff:3.500A) Processing helix chain 'H' and resid 403 through 412 removed outlier: 3.689A pdb=" N ILE H 407 " --> pdb=" O ARG H 403 " (cutoff:3.500A) Proline residue: H 412 - end of helix Processing helix chain 'H' and resid 415 through 434 removed outlier: 3.922A pdb=" N CYS H 423 " --> pdb=" O LEU H 419 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU H 425 " --> pdb=" O SER H 421 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N PHE H 429 " --> pdb=" O GLU H 425 " (cutoff:3.500A) Processing helix chain 'H' and resid 439 through 459 removed outlier: 3.915A pdb=" N PHE H 443 " --> pdb=" O THR H 439 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL H 450 " --> pdb=" O ALA H 446 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LYS H 455 " --> pdb=" O ILE H 451 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LYS H 456 " --> pdb=" O SER H 452 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N SER H 459 " --> pdb=" O LYS H 455 " (cutoff:3.500A) Processing helix chain 'H' and resid 275 through 280 removed outlier: 5.114A pdb=" N LEU H 279 " --> pdb=" O GLY H 276 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N VAL H 280 " --> pdb=" O SER H 277 " (cutoff:3.500A) Processing helix chain 'I' and resid 53 through 79 removed outlier: 3.655A pdb=" N LYS I 58 " --> pdb=" O ARG I 54 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEU I 59 " --> pdb=" O CYS I 55 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N MET I 62 " --> pdb=" O LYS I 58 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG I 64 " --> pdb=" O LEU I 60 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE I 65 " --> pdb=" O ARG I 61 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ASP I 67 " --> pdb=" O GLU I 63 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N SER I 79 " --> pdb=" O PHE I 75 " (cutoff:3.500A) Processing helix chain 'I' and resid 87 through 101 removed outlier: 4.603A pdb=" N GLU I 91 " --> pdb=" O LYS I 87 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE I 99 " --> pdb=" O GLN I 95 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG I 100 " --> pdb=" O LEU I 96 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY I 101 " --> pdb=" O GLU I 97 " (cutoff:3.500A) Processing helix chain 'I' and resid 137 through 142 removed outlier: 3.755A pdb=" N LEU I 141 " --> pdb=" O ASP I 137 " (cutoff:3.500A) removed outlier: 5.630A 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: 4.583A pdb=" N SER I 169 " --> pdb=" O ASP I 165 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N VAL I 170 " --> pdb=" O PRO I 166 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N MET I 171 " --> pdb=" O MET I 167 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N MET I 173 " --> pdb=" O SER I 169 " (cutoff:3.500A) Processing helix chain 'I' and resid 180 through 186 removed outlier: 4.518A pdb=" N ILE I 184 " --> pdb=" O SER I 180 " (cutoff:3.500A) removed outlier: 7.446A pdb=" N GLY I 185 " --> pdb=" O TYR I 181 " (cutoff:3.500A) removed outlier: 7.958A pdb=" N GLY I 186 " --> pdb=" O SER I 182 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 180 through 186' Processing helix chain 'I' and resid 187 through 198 removed outlier: 4.012A pdb=" N GLU I 193 " --> pdb=" O SER I 189 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ILE I 194 " --> pdb=" O GLN I 190 " (cutoff:3.500A) Processing helix chain 'I' and resid 199 through 205 Proline residue: I 205 - end of helix Processing helix chain 'I' and resid 206 through 212 removed outlier: 4.057A pdb=" N GLY I 212 " --> pdb=" O TYR I 208 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 241 removed outlier: 3.606A pdb=" N ALA I 237 " --> pdb=" O ALA I 233 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ASN I 238 " --> pdb=" O LYS I 234 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN I 239 " --> pdb=" O ALA I 235 " (cutoff:3.500A) Processing helix chain 'I' and resid 248 through 254 removed outlier: 4.318A pdb=" N ILE I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N GLN I 254 " --> pdb=" O SER I 250 " (cutoff:3.500A) Processing helix chain 'I' and resid 258 through 275 removed outlier: 4.705A pdb=" N ARG I 262 " --> pdb=" O GLY I 258 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N PHE I 268 " --> pdb=" O CYS I 264 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLU I 273 " --> pdb=" O LYS I 269 " (cutoff:3.500A) Processing helix chain 'I' and resid 298 through 314 removed outlier: 3.838A pdb=" N ILE I 302 " --> pdb=" O GLY I 298 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN I 303 " --> pdb=" O GLU I 299 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N MET I 306 " --> pdb=" O ILE I 302 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN I 311 " --> pdb=" O LEU I 307 " (cutoff:3.500A) Processing helix chain 'I' and resid 330 through 335 removed outlier: 3.909A pdb=" N LEU I 334 " --> pdb=" O LYS I 330 " (cutoff:3.500A) removed outlier: 5.805A 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: 4.035A pdb=" N LYS I 359 " --> pdb=" O LEU I 355 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N LYS I 360 " --> pdb=" O SER I 356 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE I 361 " --> pdb=" O THR I 357 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LYS I 368 " --> pdb=" O ILE I 364 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N MET I 369 " --> pdb=" O HIS I 365 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N ASN I 370 " --> pdb=" O THR I 366 " (cutoff:3.500A) Processing helix chain 'I' and resid 376 through 385 removed outlier: 3.520A pdb=" N LEU I 380 " --> pdb=" O ASN I 376 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N VAL I 381 " --> pdb=" O LEU I 377 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N THR I 382 " --> pdb=" O GLU I 378 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N THR I 383 " --> pdb=" O THR I 379 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N ASP I 385 " --> pdb=" O VAL I 381 " (cutoff:3.500A) Processing helix chain 'I' and resid 388 through 407 removed outlier: 3.878A pdb=" N ILE I 392 " --> pdb=" O SER I 388 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLU I 406 " --> pdb=" O LEU I 402 " (cutoff:3.500A) Processing helix chain 'I' and resid 412 through 429 removed outlier: 4.319A pdb=" N PHE I 416 " --> pdb=" O THR I 412 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LYS I 417 " --> pdb=" O ALA I 413 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN I 418 " --> pdb=" O GLU I 414 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N GLU I 429 " --> pdb=" O LYS I 425 " (cutoff:3.500A) Processing helix chain 'I' and resid 430 through 437 removed outlier: 3.517A pdb=" N LEU I 437 " --> pdb=" O GLU I 433 " (cutoff:3.500A) Processing helix chain 'I' and resid 283 through 288 removed outlier: 3.572A pdb=" N ALA I 286 " --> pdb=" O GLU I 283 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ILE I 287 " --> pdb=" O ILE I 284 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLY I 288 " --> pdb=" O ASP I 285 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 283 through 288' Processing helix chain 'K' and resid 39 through 91 removed outlier: 4.156A pdb=" N VAL K 43 " --> pdb=" O ALA K 39 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ASP K 46 " --> pdb=" O ASN K 42 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ILE K 47 " --> pdb=" O VAL K 43 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS K 53 " --> pdb=" O PHE K 49 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LYS K 56 " --> pdb=" O LYS K 52 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU K 57 " --> pdb=" O LYS K 53 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LEU K 60 " --> pdb=" O LYS K 56 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N LEU K 61 " --> pdb=" O GLU K 57 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N THR K 62 " --> pdb=" O TYR K 58 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLN K 64 " --> pdb=" O LEU K 60 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU K 65 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ASP K 70 " --> pdb=" O ASP K 66 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ARG K 73 " --> pdb=" O LYS K 69 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE K 89 " --> pdb=" O GLU K 85 " (cutoff:3.500A) Processing helix chain 'K' and resid 128 through 134 removed outlier: 4.808A pdb=" N LYS K 132 " --> pdb=" O ARG K 128 " (cutoff:3.500A) Proline residue: K 133 - end of helix No H-bonds generated for 'chain 'K' and resid 128 through 134' Processing helix chain 'K' and resid 160 through 165 removed outlier: 4.012A pdb=" N ASN K 164 " --> pdb=" O VAL K 160 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU K 165 " --> pdb=" O MET K 161 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 160 through 165' Processing helix chain 'K' and resid 170 through 175 removed outlier: 3.715A pdb=" N VAL K 174 " --> pdb=" O THR K 170 " (cutoff:3.500A) removed outlier: 5.323A 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 177 through 194 removed outlier: 4.200A pdb=" N GLU K 183 " --> pdb=" O MET K 179 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ILE K 184 " --> pdb=" O GLN K 180 " (cutoff:3.500A) removed outlier: 4.003A 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: 3.766A pdb=" N GLU K 199 " --> pdb=" O ALA K 195 " (cutoff:3.500A) Processing helix chain 'K' and resid 218 through 231 removed outlier: 4.013A pdb=" N LEU K 222 " --> pdb=" O GLY K 218 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N VAL K 223 " --> pdb=" O LYS K 219 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN K 228 " --> pdb=" O LYS K 224 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER K 229 " --> pdb=" O ALA K 225 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LYS K 231 " --> pdb=" O ALA K 227 " (cutoff:3.500A) Processing helix chain 'K' and resid 238 through 243 removed outlier: 3.531A pdb=" N PHE K 242 " --> pdb=" O ASN K 238 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL K 243 " --> pdb=" O GLY K 239 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 238 through 243' Processing helix chain 'K' and resid 248 through 265 removed outlier: 4.239A pdb=" N ARG K 252 " --> pdb=" O GLY K 248 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N MET K 253 " --> pdb=" O GLU K 249 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N VAL K 254 " --> pdb=" O GLY K 250 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG K 255 " --> pdb=" O PRO K 251 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE K 258 " --> pdb=" O VAL K 254 " (cutoff:3.500A) Processing helix chain 'K' and resid 274 through 279 removed outlier: 4.130A pdb=" N ALA K 278 " --> pdb=" O VAL K 274 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N THR K 279 " --> pdb=" O ASP K 275 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 274 through 279' Processing helix chain 'K' and resid 286 through 307 removed outlier: 4.232A pdb=" N ARG K 290 " --> pdb=" O THR K 286 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLU K 291 " --> pdb=" O GLY K 287 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N VAL K 292 " --> pdb=" O SER K 288 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP K 307 " --> pdb=" O MET K 303 " (cutoff:3.500A) Processing helix chain 'K' and resid 325 through 330 removed outlier: 3.605A pdb=" N ARG K 330 " --> pdb=" O PRO K 326 " (cutoff:3.500A) Processing helix chain 'K' and resid 345 through 361 removed outlier: 3.560A pdb=" N ARG K 349 " --> pdb=" O ASP K 345 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG K 350 " --> pdb=" O ARG K 346 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N LYS K 359 " --> pdb=" O THR K 355 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N MET K 360 " --> pdb=" O ILE K 356 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N SER K 361 " --> pdb=" O ALA K 357 " (cutoff:3.500A) Processing helix chain 'K' and resid 367 through 376 removed outlier: 4.980A pdb=" N LEU K 371 " --> pdb=" O ASP K 367 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N ILE K 372 " --> pdb=" O LEU K 368 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE K 373 " --> pdb=" O ASP K 369 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ARG K 374 " --> pdb=" O SER K 370 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N ASN K 375 " --> pdb=" O LEU K 371 " (cutoff:3.500A) removed outlier: 5.066A 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: 3.550A pdb=" N ALA K 384 " --> pdb=" O GLY K 380 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN K 388 " --> pdb=" O ALA K 384 " (cutoff:3.500A) Processing helix chain 'K' and resid 403 through 415 removed outlier: 3.507A pdb=" N GLU K 409 " --> pdb=" O SER K 405 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N GLN K 414 " --> pdb=" O ALA K 410 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL K 415 " --> pdb=" O TYR K 411 " (cutoff:3.500A) Processing helix chain 'L' and resid 51 through 101 removed outlier: 7.579A pdb=" N LYS L 55 " --> pdb=" O GLU L 51 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N ALA L 56 " --> pdb=" O ALA L 52 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE L 60 " --> pdb=" O ALA L 56 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG L 62 " --> pdb=" O ASN L 58 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG L 69 " --> pdb=" O LEU L 65 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG L 77 " --> pdb=" O GLN L 73 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG L 78 " --> pdb=" O LEU L 74 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG L 82 " --> pdb=" O ARG L 78 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP L 83 " --> pdb=" O GLN L 79 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU L 87 " --> pdb=" O ASP L 83 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR L 91 " --> pdb=" O LEU L 87 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ILE L 101 " --> pdb=" O ALA L 97 " (cutoff:3.500A) Processing helix chain 'L' and resid 136 through 141 removed outlier: 5.610A pdb=" N LEU L 140 " --> pdb=" O ASP L 136 " (cutoff:3.500A) removed outlier: 6.788A 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 164 through 174 removed outlier: 4.972A pdb=" N GLU L 174 " --> pdb=" O MET L 170 " (cutoff:3.500A) Processing helix chain 'L' and resid 179 through 184 removed outlier: 3.995A pdb=" N ILE L 183 " --> pdb=" O THR L 179 " (cutoff:3.500A) removed outlier: 5.278A 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 197 removed outlier: 3.559A pdb=" N ILE L 190 " --> pdb=" O LEU L 186 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG L 191 " --> pdb=" O THR L 187 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N VAL L 196 " --> pdb=" O GLU L 192 " (cutoff:3.500A) Processing helix chain 'L' and resid 198 through 203 Processing helix chain 'L' and resid 204 through 211 removed outlier: 3.797A pdb=" N ARG L 209 " --> pdb=" O GLU L 205 " (cutoff:3.500A) Processing helix chain 'L' and resid 227 through 240 removed outlier: 3.627A pdb=" N ILE L 239 " --> pdb=" O VAL L 235 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLY L 240 " --> pdb=" O ALA L 236 " (cutoff:3.500A) Processing helix chain 'L' and resid 247 through 253 removed outlier: 4.022A pdb=" N ILE L 251 " --> pdb=" O PRO L 247 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N VAL L 252 " --> pdb=" O ALA L 248 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ASP L 253 " --> pdb=" O SER L 249 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 247 through 253' Processing helix chain 'L' and resid 257 through 274 removed outlier: 3.716A pdb=" N ARG L 261 " --> pdb=" O GLY L 257 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE L 263 " --> pdb=" O SER L 259 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLU L 274 " --> pdb=" O ALA L 270 " (cutoff:3.500A) Processing helix chain 'L' and resid 283 through 288 removed outlier: 5.171A pdb=" N GLY L 287 " --> pdb=" O VAL L 283 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY L 288 " --> pdb=" O ASP L 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 283 through 288' Processing helix chain 'L' and resid 295 through 313 removed outlier: 4.113A pdb=" N ARG L 299 " --> pdb=" O THR L 295 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN L 302 " --> pdb=" O ASP L 298 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU L 307 " --> pdb=" O ARG L 303 " (cutoff:3.500A) Processing helix chain 'L' and resid 329 through 334 removed outlier: 5.233A pdb=" N LEU L 333 " --> pdb=" O ARG L 329 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N ASP L 334 " --> pdb=" O PRO L 330 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 329 through 334' Processing helix chain 'L' and resid 339 through 344 removed outlier: 4.835A pdb=" N LEU L 343 " --> pdb=" O ARG L 339 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N ASP L 344 " --> pdb=" O PRO L 340 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 339 through 344' Processing helix chain 'L' and resid 353 through 369 removed outlier: 4.399A pdb=" N LEU L 358 " --> pdb=" O GLU L 354 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N GLU L 359 " --> pdb=" O ALA L 355 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ILE L 360 " --> pdb=" O GLY L 356 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ILE L 363 " --> pdb=" O GLU L 359 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N HIS L 364 " --> pdb=" O ILE L 360 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS L 367 " --> pdb=" O ILE L 363 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N LYS L 369 " --> pdb=" O THR L 365 " (cutoff:3.500A) Processing helix chain 'L' and resid 374 through 384 removed outlier: 5.167A pdb=" N ALA L 378 " --> pdb=" O PHE L 374 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALA L 379 " --> pdb=" O ASP L 375 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N ASP L 384 " --> pdb=" O VAL L 380 " (cutoff:3.500A) Processing helix chain 'L' and resid 387 through 406 removed outlier: 3.867A pdb=" N ALA L 395 " --> pdb=" O ILE L 391 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N THR L 396 " --> pdb=" O ARG L 392 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE L 400 " --> pdb=" O THR L 396 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE L 401 " --> pdb=" O GLU L 397 " (cutoff:3.500A) Processing helix chain 'L' and resid 411 through 430 removed outlier: 3.566A pdb=" N MET L 416 " --> pdb=" O PRO L 412 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG L 420 " --> pdb=" O MET L 416 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS L 427 " --> pdb=" O ALA L 423 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU L 428 " --> pdb=" O GLU L 424 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU L 429 " --> pdb=" O VAL L 425 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLY L 430 " --> pdb=" O LYS L 426 " (cutoff:3.500A) Processing helix chain 'M' and resid 18 through 25 removed outlier: 4.268A pdb=" N LEU M 23 " --> pdb=" O ASP M 19 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASN M 24 " --> pdb=" O GLN M 20 " (cutoff:3.500A) Processing helix chain 'M' and resid 27 through 70 removed outlier: 3.526A pdb=" N GLN M 31 " --> pdb=" O THR M 27 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN M 39 " --> pdb=" O LYS M 35 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ARG M 42 " --> pdb=" O ASP M 38 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ILE M 43 " --> pdb=" O ASN M 39 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER M 46 " --> pdb=" O ARG M 42 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ASN M 56 " --> pdb=" O SER M 52 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS M 61 " --> pdb=" O VAL M 57 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS M 68 " --> pdb=" O ASP M 64 " (cutoff:3.500A) Processing helix chain 'M' and resid 136 through 141 removed outlier: 3.706A pdb=" N LEU M 140 " --> pdb=" O ASP M 136 " (cutoff:3.500A) removed outlier: 5.226A 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: 3.795A pdb=" N MET M 170 " --> pdb=" O ARG M 166 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLU M 171 " --> pdb=" O VAL M 167 " (cutoff:3.500A) Processing helix chain 'M' and resid 179 through 184 removed outlier: 4.184A pdb=" N VAL M 183 " --> pdb=" O THR M 179 " (cutoff:3.500A) removed outlier: 4.837A 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 186 through 198 Processing helix chain 'M' and resid 199 through 204 removed outlier: 3.931A 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: 3.874A pdb=" N ASN M 240 " --> pdb=" O ALA M 236 " (cutoff:3.500A) Processing helix chain 'M' and resid 247 through 253 removed outlier: 3.720A pdb=" N LEU M 251 " --> pdb=" O ALA M 247 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N VAL M 252 " --> pdb=" O ALA M 248 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N GLN M 253 " --> pdb=" O PRO M 249 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 247 through 253' Processing helix chain 'M' and resid 257 through 274 removed outlier: 3.703A pdb=" N LYS M 261 " --> pdb=" O GLY M 257 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL M 263 " --> pdb=" O GLY M 259 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS M 273 " --> pdb=" O LEU M 269 " (cutoff:3.500A) Processing helix chain 'M' and resid 283 through 288 removed outlier: 4.621A pdb=" N THR M 288 " --> pdb=" O ASP M 284 " (cutoff:3.500A) Processing helix chain 'M' and resid 297 through 313 removed outlier: 4.124A pdb=" N VAL M 301 " --> pdb=" O GLY M 297 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ARG M 303 " --> pdb=" O ARG M 299 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THR M 304 " --> pdb=" O GLU M 300 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N MET M 305 " --> pdb=" O VAL M 301 " (cutoff:3.500A) Processing helix chain 'M' and resid 317 through 322 removed outlier: 4.870A pdb=" N VAL M 321 " --> pdb=" O SER M 317 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N LYS M 322 " --> pdb=" O ASP M 318 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 317 through 322' Processing helix chain 'M' and resid 329 through 334 removed outlier: 4.687A pdb=" N LEU M 333 " --> pdb=" O ARG M 329 " (cutoff:3.500A) removed outlier: 5.908A 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: 5.362A pdb=" N LYS M 367 " --> pdb=" O ILE M 363 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N MET M 368 " --> pdb=" O HIS M 364 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N THR M 369 " --> pdb=" O SER M 365 " (cutoff:3.500A) Processing helix chain 'M' and resid 375 through 384 removed outlier: 3.761A pdb=" N LEU M 379 " --> pdb=" O ASN M 375 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG M 381 " --> pdb=" O GLN M 377 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ASP M 384 " --> pdb=" O ALA M 380 " (cutoff:3.500A) Processing helix chain 'M' and resid 387 through 406 removed outlier: 4.257A pdb=" N GLU M 397 " --> pdb=" O ALA M 393 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY M 399 " --> pdb=" O THR M 395 " (cutoff:3.500A) Processing helix chain 'M' and resid 411 through 423 removed outlier: 3.750A pdb=" N PHE M 415 " --> pdb=" O LYS M 411 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N VAL M 416 " --> pdb=" O HIS M 412 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU M 421 " --> pdb=" O GLU M 417 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N VAL M 422 " --> pdb=" O GLY M 418 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N GLN M 423 " --> pdb=" O ILE M 419 " (cutoff:3.500A) Processing helix chain 'J' and resid 12 through 56 removed outlier: 3.526A pdb=" N GLU J 16 " --> pdb=" O LEU J 12 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS J 20 " --> pdb=" O GLU J 16 " (cutoff:3.500A) Proline residue: J 21 - end of helix removed outlier: 4.329A pdb=" N LYS J 26 " --> pdb=" O TYR J 22 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N ILE J 27 " --> pdb=" O PHE J 23 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU J 32 " --> pdb=" O GLN J 28 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ARG J 42 " --> pdb=" O THR J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 59 through 67 removed outlier: 4.202A pdb=" N ARG J 63 " --> pdb=" O LYS J 59 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LEU J 64 " --> pdb=" O ASP J 60 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLU J 67 " --> pdb=" O ARG J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 108 removed outlier: 5.385A pdb=" N LYS J 108 " --> pdb=" O VAL J 104 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 141 removed outlier: 4.142A pdb=" N SER J 135 " --> pdb=" O ASP J 131 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N VAL J 139 " --> pdb=" O SER J 135 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU J 140 " --> pdb=" O LEU J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 153 through 170 removed outlier: 3.635A pdb=" N ILE J 157 " --> pdb=" O LEU J 153 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N VAL J 163 " --> pdb=" O GLU J 159 " (cutoff:3.500A) removed outlier: 4.396A 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 178 removed outlier: 3.819A pdb=" N GLU J 175 " --> pdb=" O PRO J 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 194 through 207 removed outlier: 3.974A pdb=" N ALA J 199 " --> pdb=" O LYS J 195 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL J 202 " --> pdb=" O LEU J 198 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ALA J 203 " --> pdb=" O ALA J 199 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N HIS J 204 " --> pdb=" O ARG J 200 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N HIS J 205 " --> pdb=" O ALA J 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 216 through 221 removed outlier: 5.598A pdb=" N GLN J 220 " --> pdb=" O ALA J 216 " (cutoff:3.500A) removed outlier: 5.966A pdb=" N LYS J 221 " --> pdb=" O GLU J 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 216 through 221' Processing helix chain 'J' and resid 225 through 241 removed outlier: 3.918A pdb=" N MET J 229 " --> pdb=" O GLU J 225 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N VAL J 230 " --> pdb=" O GLY J 226 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N ARG J 231 " --> pdb=" O SER J 227 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N GLU J 232 " --> pdb=" O ARG J 228 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N PHE J 234 " --> pdb=" O VAL J 230 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL J 235 " --> pdb=" O ARG J 231 " (cutoff:3.500A) Processing helix chain 'J' and resid 254 through 262 removed outlier: 5.414A pdb=" N VAL J 258 " --> pdb=" O GLY J 254 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLU J 259 " --> pdb=" O SER J 255 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N SER J 261 " --> pdb=" O ARG J 257 " (cutoff:3.500A) Processing helix chain 'J' and resid 264 through 280 removed outlier: 3.523A pdb=" N VAL J 268 " --> pdb=" O GLY J 264 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLU J 274 " --> pdb=" O ARG J 270 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLN J 278 " --> pdb=" O GLU J 274 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LEU J 279 " --> pdb=" O LEU J 275 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ASP J 280 " --> pdb=" O LEU J 276 " (cutoff:3.500A) Processing helix chain 'J' and resid 296 through 301 removed outlier: 4.412A pdb=" N LEU J 300 " --> pdb=" O ARG J 296 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N ASP J 301 " --> pdb=" O LEU J 297 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 296 through 301' Processing helix chain 'J' and resid 320 through 336 removed outlier: 4.047A pdb=" N ALA J 325 " --> pdb=" O VAL J 321 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLU J 326 " --> pdb=" O ALA J 322 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ILE J 327 " --> pdb=" O ALA J 323 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE J 330 " --> pdb=" O GLU J 326 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N HIS J 331 " --> pdb=" O ILE J 327 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N MET J 335 " --> pdb=" O HIS J 331 " (cutoff:3.500A) Processing helix chain 'J' and resid 342 through 351 removed outlier: 3.808A pdb=" N MET J 350 " --> pdb=" O VAL J 346 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N ASN J 351 " --> pdb=" O ALA J 347 " (cutoff:3.500A) Processing helix chain 'J' and resid 354 through 373 removed outlier: 4.635A pdb=" N VAL J 358 " --> pdb=" O SER J 354 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS J 359 " --> pdb=" O GLY J 355 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLY J 360 " --> pdb=" O ALA J 356 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N CYS J 362 " --> pdb=" O VAL J 358 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N MET J 367 " --> pdb=" O THR J 363 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU J 370 " --> pdb=" O GLY J 366 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG J 371 " --> pdb=" O MET J 367 " (cutoff:3.500A) Processing helix chain 'J' and resid 378 through 398 removed outlier: 4.128A pdb=" N PHE J 382 " --> pdb=" O THR J 378 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL J 386 " --> pdb=" O PHE J 382 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS J 388 " --> pdb=" O LEU J 384 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASN J 391 " --> pdb=" O GLY J 387 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN J 394 " --> pdb=" O MET J 390 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU J 395 " --> pdb=" O ASN J 391 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N THR J 396 " --> pdb=" O LYS J 392 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA J 397 " --> pdb=" O ASN J 393 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILE J 398 " --> pdb=" O GLN J 394 " (cutoff:3.500A) Processing helix chain 'J' and resid 400 through 405 removed outlier: 3.613A pdb=" N PHE J 404 " --> pdb=" O VAL J 400 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'a' and resid 72 through 75 removed outlier: 6.860A pdb=" N ILE a 79 " --> pdb=" O ILE a 75 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N SER a 145 " --> pdb=" O SER a 153 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'a' and resid 168 through 172 removed outlier: 4.769A pdb=" N VAL a 225 " --> pdb=" O LEU a 236 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 72 through 75 removed outlier: 6.468A pdb=" N ILE A 79 " --> pdb=" O ILE A 75 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N TYR A 155 " --> pdb=" O PHE A 143 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N SER A 145 " --> pdb=" O SER A 153 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 168 through 172 removed outlier: 5.031A pdb=" N VAL A 225 " --> pdb=" O LEU A 236 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE A 234 " --> pdb=" O VAL A 227 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LYS A 232 " --> pdb=" O THR A 229 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'b' and resid 64 through 67 removed outlier: 6.880A pdb=" N ILE b 71 " --> pdb=" O LEU b 67 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'b' and resid 161 through 165 removed outlier: 4.219A pdb=" N GLY b 42 " --> pdb=" O ALA b 39 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LEU b 211 " --> pdb=" O LEU b 238 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N ARG b 234 " --> pdb=" O GLY b 215 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 64 through 67 removed outlier: 3.634A pdb=" N SER B 65 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N ILE B 71 " --> pdb=" O LEU B 67 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 161 through 165 removed outlier: 3.766A pdb=" N GLY B 42 " --> pdb=" O ALA B 39 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N LEU B 211 " --> pdb=" O LEU B 238 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU B 238 " --> pdb=" O LEU B 211 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N ARG B 234 " --> pdb=" O GLY B 215 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'c' and resid 65 through 69 removed outlier: 6.015A pdb=" N LYS c 65 " --> pdb=" O VAL c 77 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N ILE c 73 " --> pdb=" O LEU c 69 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N PHE c 135 " --> pdb=" O SER c 151 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLN c 147 " --> pdb=" O GLY c 139 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'c' and resid 162 through 166 removed outlier: 4.979A pdb=" N THR c 34 " --> pdb=" O GLU c 49 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N PHE c 213 " --> pdb=" O PHE c 230 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE c 230 " --> pdb=" O PHE c 213 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 65 through 69 removed outlier: 6.248A pdb=" N LYS C 65 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ILE C 73 " --> pdb=" O LEU C 69 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N PHE C 135 " --> pdb=" O SER C 151 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 162 through 166 removed outlier: 4.555A pdb=" N THR C 34 " --> pdb=" O GLU C 49 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL C 45 " --> pdb=" O ILE C 38 " (cutoff:3.500A) removed outlier: 4.866A 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: 3.524A pdb=" N ILE d 67 " --> pdb=" O VAL d 71 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N VAL d 71 " --> pdb=" O ILE d 67 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ILE d 155 " --> pdb=" O GLU d 151 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'd' and resid 161 through 165 removed outlier: 5.058A pdb=" N CYS d 32 " --> pdb=" O GLU d 47 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'e' and resid 67 through 70 removed outlier: 6.216A pdb=" N ILE e 74 " --> pdb=" O ILE e 70 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N SER e 79 " --> pdb=" O ALA e 141 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU e 159 " --> pdb=" O THR e 163 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N THR e 163 " --> pdb=" O GLU e 159 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'e' and resid 169 through 173 removed outlier: 5.069A pdb=" N THR e 36 " --> pdb=" O GLU e 51 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN e 218 " --> pdb=" O VAL e 50 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N ASN e 216 " --> pdb=" O LYS e 52 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N LEU e 219 " --> pdb=" O TYR e 231 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LYS e 229 " --> pdb=" O CYS e 221 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N THR e 223 " --> pdb=" O GLY e 227 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 67 through 70 removed outlier: 6.005A pdb=" N ILE E 74 " --> pdb=" O ILE E 70 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER E 79 " --> pdb=" O ALA E 141 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N GLU E 159 " --> pdb=" O THR E 163 " (cutoff:3.500A) removed outlier: 3.961A 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: 4.940A pdb=" N THR E 36 " --> pdb=" O GLU E 51 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN E 218 " --> pdb=" O VAL E 50 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N ASN E 216 " --> pdb=" O LYS E 52 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N LEU E 219 " --> pdb=" O TYR E 231 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N THR E 223 " --> pdb=" O GLY E 227 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'f' and resid 63 through 66 removed outlier: 6.463A pdb=" N MET f 70 " --> pdb=" O CYS f 66 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'f' and resid 131 through 138 removed outlier: 3.853A pdb=" N LEU f 132 " --> pdb=" O PHE f 147 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLY f 136 " --> pdb=" O HIS f 143 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY f 141 " --> pdb=" O ASP f 138 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LEU f 144 " --> pdb=" O GLU f 155 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLU f 155 " --> pdb=" O LEU f 144 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N GLU f 146 " --> pdb=" O VAL f 153 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N VAL f 153 " --> pdb=" O GLU f 146 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N GLN f 148 " --> pdb=" O GLY f 151 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'f' and resid 158 through 162 removed outlier: 4.922A pdb=" N VAL f 34 " --> pdb=" O LEU f 49 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 63 through 66 removed outlier: 3.510A pdb=" N CYS F 66 " --> pdb=" O MET F 70 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N MET F 70 " --> pdb=" O CYS F 66 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 131 through 138 removed outlier: 3.741A pdb=" N LEU F 132 " --> pdb=" O PHE F 147 " (cutoff:3.500A) removed outlier: 7.565A pdb=" N LEU F 144 " --> pdb=" O GLU F 155 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N GLU F 155 " --> pdb=" O LEU F 144 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N GLU F 146 " --> pdb=" O VAL F 153 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N VAL F 153 " --> pdb=" O GLU F 146 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N GLN F 148 " --> pdb=" O GLY F 151 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 158 through 162 removed outlier: 4.698A pdb=" N VAL F 34 " --> pdb=" O LEU F 49 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR F 223 " --> pdb=" O ILE F 215 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'g' and resid 67 through 70 removed outlier: 3.517A pdb=" N GLY g 140 " --> pdb=" O HIS g 147 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'g' and resid 162 through 166 removed outlier: 4.470A pdb=" N THR g 36 " --> pdb=" O GLU g 51 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL g 50 " --> pdb=" O GLU g 215 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N GLU g 215 " --> pdb=" O VAL g 50 " (cutoff:3.500A) removed outlier: 3.693A 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: 4.509A pdb=" N THR G 36 " --> pdb=" O GLU G 51 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU G 215 " --> pdb=" O VAL G 50 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ASP G 211 " --> pdb=" O ILE G 54 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'h' and resid 42 through 45 removed outlier: 6.127A pdb=" N LYS h 42 " --> pdb=" O ARG h 54 " (cutoff:3.500A) removed outlier: 5.885A pdb=" N LYS h 49 " --> pdb=" O TYR h 111 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'h' and resid 133 through 136 removed outlier: 3.518A pdb=" N VAL h 21 " --> pdb=" O LEU h 187 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain '1' and resid 42 through 45 removed outlier: 6.080A pdb=" N LYS 1 42 " --> pdb=" O ARG 1 54 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N LYS 1 49 " --> pdb=" O TYR 1 111 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain '1' and resid 133 through 136 removed outlier: 3.556A pdb=" N ILE 1 12 " --> pdb=" O ALA 1 136 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE 1 182 " --> pdb=" O PHE 1 197 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N PHE 1 197 " --> pdb=" O ILE 1 182 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'i' and resid 62 through 66 removed outlier: 6.485A pdb=" N LYS i 62 " --> pdb=" O GLY i 74 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE i 66 " --> pdb=" O ILE i 70 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N ILE i 70 " --> pdb=" O ILE i 66 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'i' and resid 126 through 132 removed outlier: 3.504A pdb=" N LEU i 127 " --> pdb=" O ILE i 142 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'i' and resid 153 through 157 removed outlier: 6.608A pdb=" N THR i 31 " --> pdb=" O ASP i 46 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP i 46 " --> pdb=" O THR i 31 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N ASN i 201 " --> pdb=" O THR i 47 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain '2' and resid 62 through 66 removed outlier: 6.643A pdb=" N LYS 2 62 " --> pdb=" O GLY 2 74 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N GLY 2 74 " --> pdb=" O LYS 2 62 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N ILE 2 70 " --> pdb=" O ILE 2 66 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain '2' and resid 126 through 132 Processing sheet with id= 38, first strand: chain '2' and resid 153 through 157 removed outlier: 3.593A pdb=" N LEU 2 156 " --> pdb=" O ILE 2 32 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N THR 2 31 " --> pdb=" O ASP 2 46 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASP 2 46 " --> pdb=" O THR 2 31 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLY 2 40 " --> pdb=" O PHE 2 37 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N ASN 2 201 " --> pdb=" O THR 2 47 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL 2 204 " --> pdb=" O LEU 2 216 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'j' and resid 49 through 55 removed outlier: 3.600A pdb=" N THR j 54 " --> pdb=" O GLY j 106 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'j' and resid 136 through 140 removed outlier: 3.735A pdb=" N ILE j 137 " --> pdb=" O ALA j 14 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N ILE j 11 " --> pdb=" O ASP j 26 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ASP j 26 " --> pdb=" O ILE j 11 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N GLY j 184 " --> pdb=" O LEU j 27 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain '3' and resid 49 through 55 Processing sheet with id= 42, first strand: chain '3' and resid 136 through 140 removed outlier: 5.295A pdb=" N ILE 3 11 " --> pdb=" O ASP 3 26 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP 3 26 " --> pdb=" O ILE 3 11 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL 3 21 " --> pdb=" O ILE 3 190 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU 3 27 " --> pdb=" O GLY 3 184 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N GLY 3 184 " --> pdb=" O LEU 3 27 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'k' and resid 3 through 8 removed outlier: 7.157A pdb=" N ILE k 3 " --> pdb=" O SER k 18 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N VAL k 179 " --> pdb=" O ASP k 194 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP k 194 " --> pdb=" O VAL k 179 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL k 181 " --> pdb=" O VAL k 192 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLY k 188 " --> pdb=" O ASP k 185 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'k' and resid 41 through 46 removed outlier: 6.339A pdb=" N HIS k 41 " --> pdb=" O TYR k 107 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain '4' and resid 3 through 8 removed outlier: 6.851A pdb=" N ILE 4 3 " --> pdb=" O SER 4 18 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N VAL 4 179 " --> pdb=" O ASP 4 194 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N ASP 4 194 " --> pdb=" O VAL 4 179 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N VAL 4 181 " --> pdb=" O VAL 4 192 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLY 4 188 " --> pdb=" O ASP 4 185 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain '4' and resid 41 through 46 removed outlier: 6.624A pdb=" N HIS 4 41 " --> pdb=" O TYR 4 107 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'l' and resid 109 through 112 removed outlier: 6.792A pdb=" N LEU l 116 " --> pdb=" O ILE l 112 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR l 119 " --> pdb=" O MET l 175 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N MET l 175 " --> pdb=" O THR l 119 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ALA l 121 " --> pdb=" O GLY l 173 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLY l 173 " --> pdb=" O ALA l 121 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR l 180 " --> pdb=" O GLY l 184 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR l 195 " --> pdb=" O ASP l 191 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'l' and resid 201 through 205 removed outlier: 6.154A pdb=" N THR l 77 " --> pdb=" O ASP l 92 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY l 86 " --> pdb=" O PHE l 83 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASN l 251 " --> pdb=" O VAL l 91 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER l 93 " --> pdb=" O SER l 249 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N SER l 249 " --> pdb=" O SER l 93 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N VAL l 250 " --> pdb=" O ASN l 265 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASN l 265 " --> pdb=" O VAL l 250 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N LEU l 252 " --> pdb=" O HIS l 263 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain '5' and resid 109 through 112 removed outlier: 3.535A pdb=" N GLY 5 118 " --> pdb=" O ILE 5 110 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE 5 112 " --> pdb=" O LEU 5 116 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N LEU 5 116 " --> pdb=" O ILE 5 112 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR 5 119 " --> pdb=" O MET 5 175 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N MET 5 175 " --> pdb=" O THR 5 119 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY 5 178 " --> pdb=" O THR 5 186 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N THR 5 180 " --> pdb=" O GLY 5 184 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N THR 5 195 " --> pdb=" O ASP 5 191 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain '5' and resid 201 through 205 removed outlier: 6.970A pdb=" N THR 5 77 " --> pdb=" O ASP 5 92 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP 5 92 " --> pdb=" O THR 5 77 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU 5 79 " --> pdb=" O ALA 5 90 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER 5 93 " --> pdb=" O SER 5 249 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N SER 5 249 " --> pdb=" O SER 5 93 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N VAL 5 250 " --> pdb=" O ASN 5 265 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ASN 5 265 " --> pdb=" O VAL 5 250 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N LEU 5 252 " --> pdb=" O HIS 5 263 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'm' and resid 51 through 54 removed outlier: 6.329A pdb=" N ILE m 58 " --> pdb=" O CYS m 54 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N THR m 117 " --> pdb=" O PHE m 133 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'm' and resid 144 through 148 removed outlier: 6.171A pdb=" N GLY m 17 " --> pdb=" O ARG m 36 " (cutoff:3.500A) removed outlier: 7.331A pdb=" N ARG m 36 " --> pdb=" O GLY m 17 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N THR m 19 " --> pdb=" O ASP m 34 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N GLY m 209 " --> pdb=" O THR m 35 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ASP m 208 " --> pdb=" O LEU m 227 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU m 227 " --> pdb=" O ASP m 208 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR m 216 " --> pdb=" O GLY m 219 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY m 219 " --> pdb=" O THR m 216 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain '6' and resid 51 through 54 removed outlier: 6.006A pdb=" N ILE 6 58 " --> pdb=" O CYS 6 54 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N THR 6 117 " --> pdb=" O PHE 6 133 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain '6' and resid 144 through 148 removed outlier: 3.953A pdb=" N ARG 6 145 " --> pdb=" O GLY 6 22 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLY 6 17 " --> pdb=" O ARG 6 36 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N ARG 6 36 " --> pdb=" O GLY 6 17 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N THR 6 19 " --> pdb=" O ASP 6 34 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N GLY 6 209 " --> pdb=" O THR 6 35 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASP 6 208 " --> pdb=" O LEU 6 227 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU 6 227 " --> pdb=" O ASP 6 208 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'n' and resid 44 through 47 removed outlier: 4.060A pdb=" N VAL n 44 " --> pdb=" O THR n 177 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'n' and resid 52 through 59 removed outlier: 3.554A pdb=" N ASN n 59 " --> pdb=" O ASN n 227 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N ASN n 227 " --> pdb=" O ASN n 59 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'n' and resid 75 through 78 removed outlier: 3.649A pdb=" N THR n 82 " --> pdb=" O VAL n 78 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N ASN n 81 " --> pdb=" O VAL n 152 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'D' and resid 71 through 77 Processing sheet with id= 59, first strand: chain 'D' and resid 161 through 165 removed outlier: 5.048A pdb=" N CYS D 32 " --> pdb=" O GLU D 47 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain '7' and resid 75 through 78 removed outlier: 3.567A pdb=" N THR 7 82 " --> pdb=" O VAL 7 78 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain '7' and resid 174 through 177 removed outlier: 4.494A pdb=" N VAL 7 44 " --> pdb=" O THR 7 177 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N VAL 7 39 " --> pdb=" O SER 7 62 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N SER 7 62 " --> pdb=" O VAL 7 39 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLY 7 41 " --> pdb=" O LEU 7 60 " (cutoff:3.500A) removed outlier: 7.341A pdb=" N LEU 7 60 " --> pdb=" O GLY 7 41 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N SER 7 43 " --> pdb=" O ASP 7 58 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASP 7 58 " --> pdb=" O SER 7 43 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'W' and resid 3 through 11 removed outlier: 4.250A pdb=" N ASP W 11 " --> pdb=" O PHE W 113 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA W 138 " --> pdb=" O GLN W 108 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N THR W 168 " --> pdb=" O VAL W 137 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N VAL W 139 " --> pdb=" O THR W 168 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N HIS W 170 " --> pdb=" O VAL W 139 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU W 172 " --> pdb=" O ILE W 141 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'V' and resid 61 through 65 removed outlier: 3.608A pdb=" N VAL V 63 " --> pdb=" O THR V 26 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N GLU V 25 " --> pdb=" O SER V 198 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N ASN V 200 " --> pdb=" O GLU V 25 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP V 154 " --> pdb=" O VAL V 140 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLY V 106 " --> pdb=" O MET V 53 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N VAL V 49 " --> pdb=" O SER V 110 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'X' and resid 7 through 13 removed outlier: 4.054A pdb=" N ALA X 12 " --> pdb=" O GLY X 31 " (cutoff:3.500A) removed outlier: 6.268A pdb=" N GLN X 30 " --> pdb=" O THR X 53 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N TRP X 46 " --> pdb=" O LEU X 68 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'X' and resid 73 through 76 removed outlier: 3.963A pdb=" N ALA X 88 " --> pdb=" O VAL X 76 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Z' and resid 904 through 909 removed outlier: 7.219A pdb=" N LEU Z 904 " --> pdb=" O GLN Z 931 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN Z 931 " --> pdb=" O LEU Z 904 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA Z 906 " --> pdb=" O VAL Z 929 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Z' and resid 952 through 955 removed outlier: 7.291A pdb=" N GLU Z 966 " --> pdb=" O VAL Z 955 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'N' and resid 759 through 762 removed outlier: 3.527A pdb=" N VAL N 891 " --> pdb=" O ARG N 906 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ARG N 908 " --> pdb=" O ARG N 889 " (cutoff:3.500A) removed outlier: 9.166A pdb=" N ARG N 889 " --> pdb=" O ARG N 908 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'N' and resid 865 through 869 Processing sheet with id= 70, first strand: chain 'S' and resid 434 through 438 removed outlier: 3.519A pdb=" N PHE S 442 " --> pdb=" O ASN S 437 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'P' and resid 390 through 394 removed outlier: 5.431A pdb=" N TYR P 390 " --> pdb=" O GLU P 403 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N ILE P 399 " --> pdb=" O ASN P 394 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'Q' and resid 388 through 391 No H-bonds generated for sheet with id= 72 Processing sheet with id= 73, first strand: chain 'R' and resid 379 through 383 Processing sheet with id= 74, first strand: chain 'U' and resid 7 through 10 Processing sheet with id= 75, first strand: chain 'U' and resid 50 through 53 removed outlier: 6.442A pdb=" N CYS U 33 " --> pdb=" O SER U 95 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER U 95 " --> pdb=" O CYS U 33 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY U 91 " --> pdb=" O ILE U 37 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ALA U 139 " --> pdb=" O PRO U 118 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP U 135 " --> pdb=" O ILE U 122 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP U 124 " --> pdb=" O PRO U 133 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ALA U 136 " --> pdb=" O LEU U 157 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'O' and resid 338 through 343 removed outlier: 7.092A pdb=" N LYS O 338 " --> pdb=" O SER O 351 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'H' and resid 153 through 158 removed outlier: 4.309A pdb=" N ALA H 153 " --> pdb=" O LEU H 149 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL H 146 " --> pdb=" O THR H 103 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL H 174 " --> pdb=" O ALA H 100 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N MET H 172 " --> pdb=" O CYS H 102 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ARG H 173 " --> pdb=" O LEU H 187 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU H 185 " --> pdb=" O GLY H 175 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'H' and resid 269 through 274 removed outlier: 4.104A pdb=" N THR H 270 " --> pdb=" O ALA H 303 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N LYS H 244 " --> pdb=" O ILE H 349 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N VAL H 351 " --> pdb=" O LYS H 244 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLY H 250 " --> pdb=" O THR H 355 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ARG H 373 " --> pdb=" O GLY H 245 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N TYR H 249 " --> pdb=" O VAL H 375 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'I' and resid 110 through 113 removed outlier: 3.642A pdb=" N HIS I 117 " --> pdb=" O ILE I 113 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'I' and resid 242 through 247 removed outlier: 3.653A pdb=" N THR I 243 " --> pdb=" O PRO I 276 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLY I 223 " --> pdb=" O THR I 328 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N ARG I 346 " --> pdb=" O GLY I 218 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ILE I 220 " --> pdb=" O ARG I 346 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ALA I 224 " --> pdb=" O PHE I 350 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'K' and resid 94 through 99 removed outlier: 3.738A pdb=" N MET K 135 " --> pdb=" O PHE K 99 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'K' and resid 106 through 112 removed outlier: 5.550A pdb=" N ASN K 106 " --> pdb=" O ILE K 122 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N MET K 116 " --> pdb=" O SER K 112 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'K' and resid 208 through 213 removed outlier: 4.509A pdb=" N GLY K 213 " --> pdb=" O THR K 318 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'K' and resid 233 through 237 removed outlier: 3.539A pdb=" N ILE K 268 " --> pdb=" O ALA K 233 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'L' and resid 125 through 129 removed outlier: 7.222A pdb=" N ILE L 118 " --> pdb=" O MET L 109 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N VAL L 144 " --> pdb=" O VAL L 108 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ARG L 145 " --> pdb=" O LEU L 159 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'L' and resid 242 through 246 removed outlier: 4.214A pdb=" N ASN L 242 " --> pdb=" O PRO L 275 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE L 244 " --> pdb=" O ILE L 277 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N CYS L 276 " --> pdb=" O GLN L 320 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYS L 322 " --> pdb=" O CYS L 276 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N LYS L 216 " --> pdb=" O THR L 321 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ILE L 323 " --> pdb=" O LYS L 216 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N GLY L 222 " --> pdb=" O THR L 327 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG L 345 " --> pdb=" O GLY L 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU L 219 " --> pdb=" O ARG L 345 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR L 221 " --> pdb=" O VAL L 347 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'M' and resid 118 through 121 removed outlier: 7.251A pdb=" N VAL M 118 " --> pdb=" O VAL M 83 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ASP M 144 " --> pdb=" O VAL M 82 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LEU M 145 " --> pdb=" O LEU M 159 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ASP M 157 " --> pdb=" O GLY M 147 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'M' and resid 242 through 246 removed outlier: 3.622A pdb=" N ALA M 325 " --> pdb=" O ALA M 218 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N GLY M 222 " --> pdb=" O THR M 327 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'J' and resid 77 through 80 removed outlier: 3.530A pdb=" N LYS J 77 " --> pdb=" O LEU J 85 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS J 83 " --> pdb=" O VAL J 79 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N LEU J 85 " --> pdb=" O ILE J 76 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N GLN J 111 " --> pdb=" O VAL J 75 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'J' and resid 242 through 249 removed outlier: 3.545A pdb=" N ALA J 293 " --> pdb=" O MET J 247 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ASN J 295 " --> pdb=" O GLU J 249 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N VAL J 185 " --> pdb=" O ILE J 290 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N MET J 292 " --> pdb=" O VAL J 185 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR J 294 " --> pdb=" O LEU J 187 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N GLY J 189 " --> pdb=" O THR J 294 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ILE J 186 " --> pdb=" O ARG J 312 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'J' and resid 83 through 88 removed outlier: 3.943A pdb=" N GLY J 92 " --> pdb=" O VAL J 88 " (cutoff:3.500A) 5240 hydrogen bonds defined for protein. 15579 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: 41.01 Time building geometry restraints manager: 31.72 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.81: 111888 1.81 - 2.47: 448 2.47 - 3.13: 3 3.13 - 3.80: 0 3.80 - 4.46: 1 Bond restraints: 112340 Sorted by residual: bond pdb=" CA LEU Z 748 " pdb=" C LEU Z 748 " ideal model delta sigma weight residual 1.523 4.461 -2.938 1.35e-02 5.49e+03 4.74e+04 bond pdb=" CB LEU Z 255 " pdb=" CG LEU Z 255 " ideal model delta sigma weight residual 1.530 3.004 -1.474 2.00e-02 2.50e+03 5.44e+03 bond pdb=" N LEU Z 748 " pdb=" CA LEU Z 748 " ideal model delta sigma weight residual 1.459 2.151 -0.693 1.28e-02 6.10e+03 2.93e+03 bond pdb=" CG LYS Z 728 " pdb=" CD LYS Z 728 " ideal model delta sigma weight residual 1.520 2.976 -1.456 3.00e-02 1.11e+03 2.36e+03 bond pdb=" CZ TYR Z 738 " pdb=" OH TYR Z 738 " ideal model delta sigma weight residual 1.376 2.167 -0.791 2.10e-02 2.27e+03 1.42e+03 ... (remaining 112335 not shown) Histogram of bond angle deviations from ideal: 68.54 - 89.61: 10 89.61 - 110.69: 34243 110.69 - 131.76: 117246 131.76 - 152.84: 322 152.84 - 173.91: 6 Bond angle restraints: 151827 Sorted by residual: angle pdb=" C LEU Z 748 " pdb=" CA LEU Z 748 " pdb=" CB LEU Z 748 " ideal model delta sigma weight residual 110.67 173.91 -63.24 1.92e+00 2.71e-01 1.08e+03 angle pdb=" O ILE H 272 " pdb=" C ILE H 272 " pdb=" N ARG H 273 " ideal model delta sigma weight residual 122.92 91.97 30.95 1.05e+00 9.07e-01 8.69e+02 angle pdb=" CA ALA Z 747 " pdb=" C ALA Z 747 " pdb=" O ALA Z 747 " ideal model delta sigma weight residual 120.82 89.98 30.84 1.05e+00 9.07e-01 8.63e+02 angle pdb=" N LEU Z 748 " pdb=" CA LEU Z 748 " pdb=" CB LEU Z 748 " ideal model delta sigma weight residual 110.28 68.54 41.74 1.55e+00 4.16e-01 7.25e+02 angle pdb=" PA ATP H 501 " pdb=" O3A ATP H 501 " pdb=" PB ATP H 501 " ideal model delta sigma weight residual 136.83 162.61 -25.78 1.00e+00 1.00e+00 6.65e+02 ... (remaining 151822 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.43: 65694 30.43 - 60.87: 1980 60.87 - 91.30: 822 91.30 - 121.74: 8 121.74 - 152.17: 3 Dihedral angle restraints: 68507 sinusoidal: 27764 harmonic: 40743 Sorted by residual: dihedral pdb=" CA LYS H 70 " pdb=" C LYS H 70 " pdb=" N GLU H 71 " pdb=" CA GLU H 71 " ideal model delta harmonic sigma weight residual -180.00 -48.89 -131.11 0 5.00e+00 4.00e-02 6.88e+02 dihedral pdb=" CA PRO N 785 " pdb=" C PRO N 785 " pdb=" N ARG N 786 " pdb=" CA ARG N 786 " ideal model delta harmonic sigma weight residual -180.00 -55.45 -124.55 0 5.00e+00 4.00e-02 6.21e+02 dihedral pdb=" CA PHE c 13 " pdb=" C PHE c 13 " pdb=" N SER c 14 " pdb=" CA SER c 14 " ideal model delta harmonic sigma weight residual 180.00 105.53 74.47 0 5.00e+00 4.00e-02 2.22e+02 ... (remaining 68504 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 1.464: 17218 1.464 - 2.928: 0 2.928 - 4.392: 1 4.392 - 5.855: 0 5.855 - 7.319: 1 Chirality restraints: 17220 Sorted by residual: chirality pdb=" CG LEU Z 255 " pdb=" CB LEU Z 255 " pdb=" CD1 LEU Z 255 " pdb=" CD2 LEU Z 255 " both_signs ideal model delta sigma weight residual False -2.59 4.73 -7.32 2.00e-01 2.50e+01 1.34e+03 chirality pdb=" CA LEU Z 748 " pdb=" N LEU Z 748 " pdb=" C LEU Z 748 " pdb=" CB LEU Z 748 " both_signs ideal model delta sigma weight residual False 2.51 -0.68 3.19 2.00e-01 2.50e+01 2.54e+02 chirality pdb=" CA VAL J 11 " pdb=" N VAL J 11 " pdb=" C VAL J 11 " pdb=" CB VAL J 11 " both_signs ideal model delta sigma weight residual False 2.44 1.42 1.02 2.00e-01 2.50e+01 2.61e+01 ... (remaining 17217 not shown) Planarity restraints: 19584 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR Z 738 " 0.217 2.00e-02 2.50e+03 1.79e-01 6.39e+02 pdb=" CG TYR Z 738 " 0.113 2.00e-02 2.50e+03 pdb=" CD1 TYR Z 738 " -0.067 2.00e-02 2.50e+03 pdb=" CD2 TYR Z 738 " -0.063 2.00e-02 2.50e+03 pdb=" CE1 TYR Z 738 " -0.215 2.00e-02 2.50e+03 pdb=" CE2 TYR Z 738 " -0.254 2.00e-02 2.50e+03 pdb=" CZ TYR Z 738 " -0.008 2.00e-02 2.50e+03 pdb=" OH TYR Z 738 " 0.276 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP U 92 " -0.280 2.00e-02 2.50e+03 1.37e-01 4.67e+02 pdb=" CG TRP U 92 " 0.084 2.00e-02 2.50e+03 pdb=" CD1 TRP U 92 " 0.047 2.00e-02 2.50e+03 pdb=" CD2 TRP U 92 " 0.129 2.00e-02 2.50e+03 pdb=" NE1 TRP U 92 " 0.061 2.00e-02 2.50e+03 pdb=" CE2 TRP U 92 " -0.009 2.00e-02 2.50e+03 pdb=" CE3 TRP U 92 " 0.214 2.00e-02 2.50e+03 pdb=" CZ2 TRP U 92 " -0.110 2.00e-02 2.50e+03 pdb=" CZ3 TRP U 92 " 0.009 2.00e-02 2.50e+03 pdb=" CH2 TRP U 92 " -0.145 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 110 " -0.272 2.00e-02 2.50e+03 1.52e-01 4.63e+02 pdb=" CG TYR A 110 " 0.046 2.00e-02 2.50e+03 pdb=" CD1 TYR A 110 " 0.116 2.00e-02 2.50e+03 pdb=" CD2 TYR A 110 " 0.184 2.00e-02 2.50e+03 pdb=" CE1 TYR A 110 " 0.110 2.00e-02 2.50e+03 pdb=" CE2 TYR A 110 " 0.028 2.00e-02 2.50e+03 pdb=" CZ TYR A 110 " 0.009 2.00e-02 2.50e+03 pdb=" OH TYR A 110 " -0.220 2.00e-02 2.50e+03 ... (remaining 19581 not shown) Histogram of nonbonded interaction distances: 1.00 - 1.78: 2 1.78 - 2.56: 1247 2.56 - 3.34: 123386 3.34 - 4.12: 275480 4.12 - 4.90: 490571 Nonbonded interactions: 890686 Sorted by model distance: nonbonded pdb=" CE LYS B 17 " pdb=" CD LYS J 405 " model vdw 1.000 3.840 nonbonded pdb=" CE LYS B 17 " pdb=" CE LYS J 405 " model vdw 1.612 3.840 nonbonded pdb=" CD LYS B 17 " pdb=" CD LYS J 405 " model vdw 1.911 3.840 nonbonded pdb=" OH TYR Z 738 " pdb=" O LYS I 66 " model vdw 1.916 2.440 nonbonded pdb=" CE LYS B 17 " pdb=" CG LYS J 405 " model vdw 1.925 3.840 ... (remaining 890681 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' and resid 3 through 240) } 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: 0.010 Normalize map: mean=0, sd=1: 1.990 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: 0.080 Extract box with map and model: 15.390 Check model and map are aligned: 1.200 Set scattering table: 0.760 Process input model: 243.260 Find NCS groups from input model: 5.760 Set up NCS constraints: 0.550 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 271.380 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6036 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 : 0.036 2.938 112340 Z= 2.286 Angle : 3.464 63.241 151827 Z= 2.354 Chirality : 0.207 7.319 17220 Planarity : 0.028 0.312 19584 Dihedral : 17.380 152.172 42291 Min Nonbonded Distance : 1.000 Molprobity Statistics. All-atom Clashscore : 2.06 Ramachandran Plot: Outliers : 1.68 % Allowed : 5.38 % Favored : 92.94 % Rotamer: Outliers : 2.81 % Allowed : 7.68 % Favored : 89.51 % Cbeta Deviations : 6.36 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.03 % Twisted Proline : 0.46 % Twisted General : 0.27 % 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: -2.42 (0.06), residues: 13924 helix: -0.92 (0.06), residues: 6439 sheet: -0.88 (0.11), residues: 1857 loop : -2.61 (0.06), residues: 5628 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.280 0.047 TRP U 92 HIS 0.063 0.014 HIS N 329 PHE 0.191 0.036 PHE T 211 TYR 0.276 0.047 TYR Z 738 ARG 0.107 0.012 ARG B 236 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6998 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 6658 time to evaluate : 8.861 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 43 LEU cc_start: 0.8083 (tp) cc_final: 0.7681 (tp) REVERT: a 63 LEU cc_start: 0.5670 (mm) cc_final: 0.4304 (mm) REVERT: a 68 THR cc_start: 0.5828 (p) cc_final: 0.5068 (p) REVERT: a 69 VAL cc_start: 0.8129 (t) cc_final: 0.7914 (t) REVERT: b 15 SER cc_start: 0.7136 (p) cc_final: 0.6935 (p) REVERT: b 34 SER cc_start: 0.7108 (m) cc_final: 0.6110 (m) REVERT: b 45 ILE cc_start: 0.7760 (mm) cc_final: 0.7470 (mm) REVERT: b 69 PRO cc_start: 0.7298 (Cg_exo) cc_final: 0.6898 (Cg_endo) REVERT: b 70 ASP cc_start: 0.7598 (m-30) cc_final: 0.6767 (t70) REVERT: b 74 VAL cc_start: 0.6268 (OUTLIER) cc_final: 0.5946 (m) REVERT: b 94 HIS cc_start: 0.6167 (m170) cc_final: 0.5846 (m-70) REVERT: b 118 MET cc_start: 0.6371 (mtt) cc_final: 0.6095 (mtt) REVERT: b 130 PHE cc_start: 0.6804 (m-80) cc_final: 0.6038 (m-80) REVERT: b 135 LEU cc_start: 0.7273 (mt) cc_final: 0.6932 (mt) REVERT: b 187 ASP cc_start: 0.6238 (m-30) cc_final: 0.5397 (m-30) REVERT: b 211 LEU cc_start: 0.7884 (tt) cc_final: 0.7201 (tt) REVERT: b 239 THR cc_start: 0.8460 (p) cc_final: 0.8188 (p) REVERT: c 19 LEU cc_start: 0.7432 (tp) cc_final: 0.7223 (tt) REVERT: c 73 ILE cc_start: 0.8874 (mt) cc_final: 0.8557 (mt) REVERT: c 90 THR cc_start: 0.7862 (m) cc_final: 0.7457 (t) REVERT: c 108 VAL cc_start: 0.8452 (t) cc_final: 0.8221 (m) REVERT: c 133 VAL cc_start: 0.7638 (t) cc_final: 0.7095 (t) REVERT: c 151 SER cc_start: 0.7190 (p) cc_final: 0.6618 (t) REVERT: c 175 LEU cc_start: 0.6726 (mt) cc_final: 0.6356 (tt) REVERT: c 176 LEU cc_start: 0.6991 (mt) cc_final: 0.6461 (mt) REVERT: c 196 THR cc_start: 0.6985 (m) cc_final: 0.6747 (m) REVERT: c 225 VAL cc_start: 0.8491 (t) cc_final: 0.8197 (p) REVERT: d 8 LEU cc_start: 0.5238 (mt) cc_final: 0.4996 (mt) REVERT: d 29 ARG cc_start: 0.5764 (mmt-90) cc_final: 0.4491 (ttp-170) REVERT: d 36 VAL cc_start: 0.4878 (t) cc_final: 0.4468 (t) REVERT: d 85 LEU cc_start: 0.7779 (tp) cc_final: 0.7428 (tp) REVERT: d 132 SER cc_start: 0.6735 (t) cc_final: 0.6474 (t) REVERT: d 214 VAL cc_start: 0.8313 (t) cc_final: 0.8032 (t) REVERT: d 233 VAL cc_start: 0.8378 (t) cc_final: 0.7951 (p) REVERT: d 236 ILE cc_start: 0.7224 (mt) cc_final: 0.6822 (mt) REVERT: e 88 MET cc_start: 0.8162 (OUTLIER) cc_final: 0.7654 (mpt) REVERT: e 115 SER cc_start: 0.8545 (m) cc_final: 0.8241 (p) REVERT: e 134 MET cc_start: 0.4669 (mpt) cc_final: 0.3684 (mpt) REVERT: e 140 VAL cc_start: 0.7576 (p) cc_final: 0.7175 (m) REVERT: e 142 LEU cc_start: 0.7534 (mt) cc_final: 0.7279 (mt) REVERT: e 148 ASP cc_start: 0.8519 (p0) cc_final: 0.7348 (p0) REVERT: e 219 LEU cc_start: 0.7992 (mp) cc_final: 0.7706 (mp) REVERT: f 21 GLN cc_start: 0.7717 (mm-40) cc_final: 0.7368 (mm-40) REVERT: f 29 ILE cc_start: 0.8124 (mt) cc_final: 0.7753 (mt) REVERT: f 39 ARG cc_start: 0.6256 (ptt90) cc_final: 0.5747 (ptm160) REVERT: f 42 THR cc_start: 0.4335 (p) cc_final: 0.3723 (p) REVERT: f 47 VAL cc_start: 0.6675 (t) cc_final: 0.6409 (t) REVERT: f 99 PHE cc_start: 0.7563 (m-80) cc_final: 0.7005 (m-10) REVERT: f 165 SER cc_start: 0.6531 (p) cc_final: 0.6201 (m) REVERT: f 170 THR cc_start: 0.8427 (m) cc_final: 0.6055 (p) REVERT: f 172 LEU cc_start: 0.8815 (mt) cc_final: 0.8326 (mp) REVERT: f 190 ILE cc_start: 0.6852 (mt) cc_final: 0.6491 (mt) REVERT: g 47 VAL cc_start: 0.7630 (t) cc_final: 0.6674 (t) REVERT: g 104 LYS cc_start: 0.7588 (tttp) cc_final: 0.7207 (tttp) REVERT: g 109 ILE cc_start: 0.4558 (mt) cc_final: 0.4002 (mt) REVERT: g 231 VAL cc_start: 0.6300 (t) cc_final: 0.5891 (t) REVERT: h 16 THR cc_start: 0.8828 (p) cc_final: 0.8546 (t) REVERT: h 23 LEU cc_start: 0.7517 (mp) cc_final: 0.7252 (mp) REVERT: h 35 ILE cc_start: 0.8289 (mt) cc_final: 0.7934 (mt) REVERT: h 68 VAL cc_start: 0.9159 (t) cc_final: 0.8743 (t) REVERT: h 70 TYR cc_start: 0.7506 (t80) cc_final: 0.6540 (t80) REVERT: h 73 GLU cc_start: 0.7394 (tp30) cc_final: 0.6893 (tp30) REVERT: h 84 THR cc_start: 0.8221 (m) cc_final: 0.7956 (p) REVERT: h 91 PHE cc_start: 0.7843 (m-80) cc_final: 0.7373 (m-80) REVERT: h 94 LEU cc_start: 0.8405 (mt) cc_final: 0.8086 (mm) REVERT: h 149 LYS cc_start: 0.8949 (mmtt) cc_final: 0.8680 (tptt) REVERT: h 151 PHE cc_start: 0.8547 (t80) cc_final: 0.7962 (t80) REVERT: h 165 LYS cc_start: 0.9025 (ttpp) cc_final: 0.8325 (mtmm) REVERT: h 169 SER cc_start: 0.9289 (t) cc_final: 0.9034 (m) REVERT: h 170 GLN cc_start: 0.9266 (mm-40) cc_final: 0.8636 (mm-40) REVERT: h 203 GLU cc_start: 0.6465 (tt0) cc_final: 0.6172 (tm-30) REVERT: i 54 ILE cc_start: 0.8302 (mm) cc_final: 0.7737 (mm) REVERT: i 55 VAL cc_start: 0.8761 (t) cc_final: 0.8392 (t) REVERT: i 109 LEU cc_start: 0.8439 (OUTLIER) cc_final: 0.8125 (tm) REVERT: i 112 LEU cc_start: 0.8713 (mt) cc_final: 0.8407 (mt) REVERT: i 113 LYS cc_start: 0.7410 (ttmt) cc_final: 0.6799 (ttmt) REVERT: i 120 GLN cc_start: 0.7689 (mt0) cc_final: 0.7285 (mt0) REVERT: i 193 TRP cc_start: 0.5584 (m100) cc_final: 0.4863 (m100) REVERT: i 223 ASN cc_start: 0.7246 (t0) cc_final: 0.6739 (t0) REVERT: j 44 PHE cc_start: 0.8018 (m-80) cc_final: 0.7767 (m-80) REVERT: j 64 ASN cc_start: 0.7943 (t0) cc_final: 0.7429 (t0) REVERT: j 70 LYS cc_start: 0.8447 (mttt) cc_final: 0.8211 (mmmm) REVERT: j 89 GLN cc_start: 0.8063 (mm110) cc_final: 0.7588 (mm110) REVERT: j 94 SER cc_start: 0.9378 (m) cc_final: 0.9037 (p) REVERT: j 138 VAL cc_start: 0.8102 (m) cc_final: 0.7836 (m) REVERT: j 151 GLU cc_start: 0.7269 (tp30) cc_final: 0.6353 (tp30) REVERT: j 167 ILE cc_start: 0.8917 (tt) cc_final: 0.7906 (tt) REVERT: j 171 LEU cc_start: 0.8762 (tp) cc_final: 0.8524 (tp) REVERT: j 173 ASN cc_start: 0.8221 (m-40) cc_final: 0.7763 (p0) REVERT: j 200 LEU cc_start: 0.6827 (mt) cc_final: 0.6450 (mt) REVERT: k 2 ASP cc_start: 0.7816 (m-30) cc_final: 0.6907 (m-30) REVERT: k 4 ILE cc_start: 0.9175 (OUTLIER) cc_final: 0.8380 (mt) REVERT: k 13 VAL cc_start: 0.7599 (t) cc_final: 0.6920 (m) REVERT: k 19 LYS cc_start: 0.7887 (mtmt) cc_final: 0.7543 (mtmm) REVERT: k 21 VAL cc_start: 0.6755 (t) cc_final: 0.6352 (t) REVERT: k 44 MET cc_start: 0.4120 (ttp) cc_final: 0.3527 (ttp) REVERT: k 46 PHE cc_start: 0.7828 (OUTLIER) cc_final: 0.6480 (p90) REVERT: k 56 PHE cc_start: 0.6420 (t80) cc_final: 0.6168 (t80) REVERT: k 59 TYR cc_start: 0.7134 (t80) cc_final: 0.6642 (t80) REVERT: k 60 ILE cc_start: 0.8706 (mm) cc_final: 0.8166 (mm) REVERT: k 63 ASN cc_start: 0.8629 (m-40) cc_final: 0.6778 (t0) REVERT: k 64 ILE cc_start: 0.8616 (mm) cc_final: 0.8180 (mm) REVERT: k 83 PHE cc_start: 0.8185 (t80) cc_final: 0.7163 (t80) REVERT: k 84 VAL cc_start: 0.8928 (t) cc_final: 0.8347 (p) REVERT: k 116 LEU cc_start: 0.8725 (tp) cc_final: 0.7817 (tp) REVERT: k 117 TYR cc_start: 0.7990 (m-80) cc_final: 0.7062 (m-10) REVERT: k 161 LEU cc_start: 0.8681 (tp) cc_final: 0.8397 (tp) REVERT: k 169 GLU cc_start: 0.6824 (mt-10) cc_final: 0.6293 (mt-10) REVERT: k 171 ARG cc_start: 0.8358 (mmt180) cc_final: 0.8091 (mmt-90) REVERT: k 184 VAL cc_start: 0.7937 (t) cc_final: 0.7638 (p) REVERT: k 189 ILE cc_start: 0.9082 (mt) cc_final: 0.8333 (mt) REVERT: l 129 PHE cc_start: 0.7875 (t80) cc_final: 0.6762 (t80) REVERT: l 130 TRP cc_start: 0.7400 (m100) cc_final: 0.6586 (m100) REVERT: l 162 VAL cc_start: 0.9106 (m) cc_final: 0.8848 (p) REVERT: l 175 MET cc_start: 0.5907 (mtm) cc_final: 0.5502 (mtm) REVERT: l 187 ILE cc_start: 0.8224 (mt) cc_final: 0.8003 (mt) REVERT: l 210 PHE cc_start: 0.7670 (m-80) cc_final: 0.7425 (m-80) REVERT: l 216 ASP cc_start: 0.8084 (m-30) cc_final: 0.6591 (t70) REVERT: l 218 ASN cc_start: 0.8152 (m-40) cc_final: 0.7860 (p0) REVERT: l 272 PHE cc_start: 0.8640 (t80) cc_final: 0.8009 (t80) REVERT: m 104 LEU cc_start: 0.8695 (mt) cc_final: 0.8410 (mt) REVERT: m 106 TYR cc_start: 0.7873 (t80) cc_final: 0.6560 (t80) REVERT: m 122 LEU cc_start: 0.7783 (mt) cc_final: 0.7468 (mt) REVERT: m 130 VAL cc_start: 0.7216 (t) cc_final: 0.6557 (t) REVERT: m 156 PRO cc_start: 0.9168 (Cg_endo) cc_final: 0.8731 (Cg_endo) REVERT: m 161 GLN cc_start: 0.7718 (mm-40) cc_final: 0.6548 (mm-40) REVERT: m 162 VAL cc_start: 0.8272 (t) cc_final: 0.7729 (t) REVERT: m 189 ILE cc_start: 0.9216 (mt) cc_final: 0.8769 (mt) REVERT: m 192 VAL cc_start: 0.9599 (t) cc_final: 0.9391 (t) REVERT: m 198 SER cc_start: 0.9491 (m) cc_final: 0.9180 (p) REVERT: m 201 GLU cc_start: 0.6703 (mt-10) cc_final: 0.5613 (mt-10) REVERT: m 204 ILE cc_start: 0.9314 (pt) cc_final: 0.9051 (pt) REVERT: n 63 TYR cc_start: 0.7530 (t80) cc_final: 0.7159 (t80) REVERT: n 99 LEU cc_start: 0.8806 (mt) cc_final: 0.8445 (mt) REVERT: n 103 LEU cc_start: 0.8391 (tp) cc_final: 0.8095 (tp) REVERT: n 104 VAL cc_start: 0.9023 (t) cc_final: 0.8500 (p) REVERT: n 115 ASP cc_start: 0.6636 (m-30) cc_final: 0.6432 (t70) REVERT: n 133 MET cc_start: 0.8350 (mtp) cc_final: 0.7528 (mtp) REVERT: n 138 SER cc_start: 0.9295 (m) cc_final: 0.9009 (p) REVERT: n 144 TRP cc_start: 0.8523 (t-100) cc_final: 0.8262 (t-100) REVERT: n 145 ASN cc_start: 0.7978 (m110) cc_final: 0.6714 (m110) REVERT: n 147 ILE cc_start: 0.8672 (mt) cc_final: 0.8292 (mm) REVERT: n 152 VAL cc_start: 0.7868 (m) cc_final: 0.7078 (m) REVERT: n 160 LEU cc_start: 0.8183 (tp) cc_final: 0.7974 (tp) REVERT: n 163 VAL cc_start: 0.8854 (p) cc_final: 0.8374 (t) REVERT: n 175 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7964 (tt) REVERT: n 179 PHE cc_start: 0.7130 (t80) cc_final: 0.6787 (t80) REVERT: n 210 ILE cc_start: 0.9009 (mm) cc_final: 0.8795 (mm) REVERT: n 220 ARG cc_start: 0.7930 (tpt170) cc_final: 0.7720 (mmt180) REVERT: A 26 TYR cc_start: 0.7690 (m-80) cc_final: 0.5741 (m-80) REVERT: A 27 GLN cc_start: 0.8634 (tt0) cc_final: 0.8360 (mt0) REVERT: A 30 TYR cc_start: 0.9104 (m-10) cc_final: 0.8595 (m-10) REVERT: A 50 CYS cc_start: 0.8255 (p) cc_final: 0.7978 (p) REVERT: A 73 PHE cc_start: 0.8379 (m-80) cc_final: 0.8113 (m-80) REVERT: A 121 MET cc_start: 0.7431 (mmm) cc_final: 0.7204 (mmt) REVERT: A 127 ILE cc_start: 0.8949 (mt) cc_final: 0.8509 (mt) REVERT: A 146 VAL cc_start: 0.9144 (t) cc_final: 0.8846 (p) REVERT: A 158 ASP cc_start: 0.8629 (m-30) cc_final: 0.8351 (m-30) REVERT: A 167 LYS cc_start: 0.8510 (mttp) cc_final: 0.8128 (ttmm) REVERT: A 188 LYS cc_start: 0.8890 (ttpp) cc_final: 0.8261 (ttmm) REVERT: A 191 ILE cc_start: 0.9026 (pt) cc_final: 0.8758 (tt) REVERT: A 197 GLU cc_start: 0.7826 (mm-30) cc_final: 0.7546 (mm-30) REVERT: A 201 LYS cc_start: 0.6690 (mmtt) cc_final: 0.5947 (mmtm) REVERT: A 202 VAL cc_start: 0.8892 (t) cc_final: 0.8574 (t) REVERT: A 237 SER cc_start: 0.8692 (m) cc_final: 0.8412 (m) REVERT: A 244 ARG cc_start: 0.8738 (mmp80) cc_final: 0.8526 (mmp80) REVERT: A 246 VAL cc_start: 0.8523 (m) cc_final: 0.8093 (p) REVERT: B 18 LEU cc_start: 0.8596 (mt) cc_final: 0.8347 (mt) REVERT: B 20 GLN cc_start: 0.8410 (mm-40) cc_final: 0.7608 (mp10) REVERT: B 29 LYS cc_start: 0.8783 (mttm) cc_final: 0.8232 (mtmm) REVERT: B 33 THR cc_start: 0.6777 (m) cc_final: 0.6541 (m) REVERT: B 37 ILE cc_start: 0.8585 (mt) cc_final: 0.8235 (mt) REVERT: B 40 THR cc_start: 0.9042 (p) cc_final: 0.8839 (t) REVERT: B 49 LYS cc_start: 0.7811 (mtmt) cc_final: 0.7191 (mtmm) REVERT: B 60 THR cc_start: 0.9549 (p) cc_final: 0.9043 (t) REVERT: B 85 LEU cc_start: 0.9182 (tp) cc_final: 0.8913 (tp) REVERT: B 90 ARG cc_start: 0.8653 (mtt180) cc_final: 0.8160 (mmt90) REVERT: B 94 HIS cc_start: 0.8471 (m-70) cc_final: 0.8225 (m90) REVERT: B 98 LYS cc_start: 0.9168 (tttt) cc_final: 0.8411 (tptm) REVERT: B 104 TYR cc_start: 0.8449 (m-80) cc_final: 0.7824 (m-10) REVERT: B 142 PHE cc_start: 0.8376 (m-80) cc_final: 0.7552 (m-80) REVERT: B 175 LEU cc_start: 0.9299 (mt) cc_final: 0.8980 (mt) REVERT: B 208 THR cc_start: 0.9512 (p) cc_final: 0.8581 (p) REVERT: B 225 THR cc_start: 0.7107 (OUTLIER) cc_final: 0.6421 (t) REVERT: B 238 LEU cc_start: 0.9108 (mp) cc_final: 0.8458 (mp) REVERT: B 245 ASP cc_start: 0.7326 (m-30) cc_final: 0.7082 (m-30) REVERT: C 38 ILE cc_start: 0.7626 (mt) cc_final: 0.7007 (mt) REVERT: C 46 LEU cc_start: 0.8366 (mt) cc_final: 0.8073 (mt) REVERT: C 59 GLN cc_start: 0.7596 (pt0) cc_final: 0.7067 (pt0) REVERT: C 118 ILE cc_start: 0.9462 (OUTLIER) cc_final: 0.9137 (mm) REVERT: C 119 LYS cc_start: 0.8598 (mttp) cc_final: 0.8367 (mttp) REVERT: C 133 VAL cc_start: 0.8135 (t) cc_final: 0.7816 (t) REVERT: C 148 LEU cc_start: 0.7869 (tp) cc_final: 0.7647 (tp) REVERT: C 170 SER cc_start: 0.8754 (m) cc_final: 0.8513 (p) REVERT: C 174 THR cc_start: 0.8764 (m) cc_final: 0.7609 (p) REVERT: C 175 LEU cc_start: 0.8106 (mt) cc_final: 0.7797 (mt) REVERT: C 176 LEU cc_start: 0.8091 (mt) cc_final: 0.6979 (mt) REVERT: C 192 LEU cc_start: 0.8682 (tp) cc_final: 0.8104 (pp) REVERT: C 194 LEU cc_start: 0.8634 (mt) cc_final: 0.8218 (tt) REVERT: D 12 SER cc_start: 0.8736 (m) cc_final: 0.8396 (p) REVERT: D 48 ARG cc_start: 0.5573 (ttt180) cc_final: 0.4856 (ttt180) REVERT: D 73 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8213 (tp) REVERT: D 84 ILE cc_start: 0.8905 (pt) cc_final: 0.8585 (pt) REVERT: D 85 LEU cc_start: 0.9078 (tp) cc_final: 0.8676 (tp) REVERT: D 95 SER cc_start: 0.9438 (t) cc_final: 0.9148 (p) REVERT: D 99 THR cc_start: 0.8885 (p) cc_final: 0.8490 (t) REVERT: D 113 VAL cc_start: 0.8790 (t) cc_final: 0.8377 (p) REVERT: D 135 ILE cc_start: 0.8688 (mt) cc_final: 0.8389 (mt) REVERT: D 145 PRO cc_start: 0.9267 (Cg_endo) cc_final: 0.8362 (Cg_exo) REVERT: D 158 SER cc_start: 0.8049 (m) cc_final: 0.6992 (p) REVERT: D 164 ILE cc_start: 0.9052 (pt) cc_final: 0.8436 (pt) REVERT: D 171 VAL cc_start: 0.8518 (t) cc_final: 0.8096 (p) REVERT: D 210 ILE cc_start: 0.9102 (mt) cc_final: 0.8430 (mt) REVERT: E 15 PHE cc_start: 0.8305 (m-80) cc_final: 0.8033 (m-80) REVERT: E 48 LEU cc_start: 0.8888 (mt) cc_final: 0.8648 (mt) REVERT: E 78 MET cc_start: 0.8221 (OUTLIER) cc_final: 0.7445 (ptm) REVERT: E 86 ARG cc_start: 0.7449 (tmt170) cc_final: 0.7175 (tmt170) REVERT: E 88 MET cc_start: 0.8272 (tpt) cc_final: 0.7838 (tpt) REVERT: E 109 VAL cc_start: 0.8521 (t) cc_final: 0.8028 (t) REVERT: E 110 GLU cc_start: 0.7454 (tt0) cc_final: 0.6462 (tt0) REVERT: E 111 SER cc_start: 0.9499 (m) cc_final: 0.9183 (p) REVERT: E 115 SER cc_start: 0.9381 (m) cc_final: 0.9008 (m) REVERT: E 116 VAL cc_start: 0.9422 (t) cc_final: 0.8073 (t) REVERT: E 142 LEU cc_start: 0.8427 (mt) cc_final: 0.8159 (mt) REVERT: E 156 PHE cc_start: 0.7506 (m-80) cc_final: 0.6956 (m-80) REVERT: E 163 THR cc_start: 0.7695 (p) cc_final: 0.7421 (p) REVERT: E 168 ASN cc_start: 0.8995 (m110) cc_final: 0.8572 (m-40) REVERT: E 180 GLN cc_start: 0.6733 (tp-100) cc_final: 0.6263 (tp-100) REVERT: E 184 LEU cc_start: 0.8954 (mt) cc_final: 0.8382 (mt) REVERT: E 193 LEU cc_start: 0.9040 (tp) cc_final: 0.8670 (mt) REVERT: E 199 LEU cc_start: 0.8208 (tp) cc_final: 0.7930 (tp) REVERT: E 203 ILE cc_start: 0.8043 (mt) cc_final: 0.7824 (mt) REVERT: E 204 LEU cc_start: 0.8309 (tp) cc_final: 0.8090 (tp) REVERT: E 216 ASN cc_start: 0.8406 (m-40) cc_final: 0.7747 (m110) REVERT: E 219 LEU cc_start: 0.8715 (mp) cc_final: 0.7993 (mp) REVERT: F 10 THR cc_start: 0.9452 (t) cc_final: 0.9042 (p) REVERT: F 21 GLN cc_start: 0.8606 (mm-40) cc_final: 0.8324 (mm-40) REVERT: F 56 LEU cc_start: 0.8139 (mt) cc_final: 0.7610 (mt) REVERT: F 88 LEU cc_start: 0.9133 (tp) cc_final: 0.8393 (tp) REVERT: F 91 GLN cc_start: 0.8274 (mm-40) cc_final: 0.7923 (mm-40) REVERT: F 100 ASN cc_start: 0.8185 (t0) cc_final: 0.7325 (t0) REVERT: F 189 LEU cc_start: 0.8754 (mm) cc_final: 0.8264 (mm) REVERT: F 197 ILE cc_start: 0.8459 (tt) cc_final: 0.8130 (tt) REVERT: F 199 GLN cc_start: 0.6306 (mm-40) cc_final: 0.5853 (mm-40) REVERT: F 206 LEU cc_start: 0.8497 (mt) cc_final: 0.8221 (mt) REVERT: F 210 ASN cc_start: 0.7469 (m-40) cc_final: 0.6825 (m110) REVERT: G 18 ASP cc_start: 0.8209 (OUTLIER) cc_final: 0.7711 (m-30) REVERT: G 24 VAL cc_start: 0.9585 (t) cc_final: 0.9317 (t) REVERT: G 28 VAL cc_start: 0.9243 (t) cc_final: 0.9005 (t) REVERT: G 31 VAL cc_start: 0.9526 (t) cc_final: 0.9325 (t) REVERT: G 33 ASN cc_start: 0.8114 (m110) cc_final: 0.7816 (m110) REVERT: G 58 LEU cc_start: 0.7812 (mp) cc_final: 0.7089 (mp) REVERT: G 59 LEU cc_start: 0.7703 (tp) cc_final: 0.7378 (tp) REVERT: G 77 VAL cc_start: 0.8781 (p) cc_final: 0.8249 (p) REVERT: G 83 PRO cc_start: 0.9077 (Cg_endo) cc_final: 0.8864 (Cg_exo) REVERT: G 84 ASP cc_start: 0.8192 (t70) cc_final: 0.7335 (t70) REVERT: G 94 GLU cc_start: 0.8231 (mt-10) cc_final: 0.7606 (mt-10) REVERT: G 149 TYR cc_start: 0.8089 (m-80) cc_final: 0.7677 (m-10) REVERT: G 161 LYS cc_start: 0.8338 (mttp) cc_final: 0.7930 (ttpt) REVERT: G 180 VAL cc_start: 0.8652 (t) cc_final: 0.7701 (p) REVERT: G 199 ILE cc_start: 0.8618 (mt) cc_final: 0.7928 (mt) REVERT: G 200 ILE cc_start: 0.9015 (mm) cc_final: 0.8618 (mm) REVERT: G 224 THR cc_start: 0.8746 (OUTLIER) cc_final: 0.7927 (m) REVERT: G 234 ASP cc_start: 0.6681 (m-30) cc_final: 0.5812 (m-30) REVERT: 1 23 LEU cc_start: 0.8962 (mp) cc_final: 0.8526 (mp) REVERT: 1 40 THR cc_start: 0.7137 (m) cc_final: 0.6917 (m) REVERT: 1 47 HIS cc_start: 0.8062 (t70) cc_final: 0.7116 (t70) REVERT: 1 93 GLU cc_start: 0.6864 (tp30) cc_final: 0.6216 (tp30) REVERT: 1 94 LEU cc_start: 0.9308 (mt) cc_final: 0.8765 (tt) REVERT: 1 99 LYS cc_start: 0.8643 (tptm) cc_final: 0.8350 (tptm) REVERT: 1 116 LYS cc_start: 0.6542 (mmtt) cc_final: 0.6341 (mptt) REVERT: 1 160 THR cc_start: 0.8616 (m) cc_final: 0.8345 (p) REVERT: 1 186 VAL cc_start: 0.7359 (t) cc_final: 0.7071 (t) REVERT: 2 43 ILE cc_start: 0.8527 (tt) cc_final: 0.8208 (tt) REVERT: 2 49 SER cc_start: 0.8212 (t) cc_final: 0.7597 (p) REVERT: 2 58 LYS cc_start: 0.8180 (mtmm) cc_final: 0.7383 (mtmm) REVERT: 2 64 HIS cc_start: 0.7546 (m-70) cc_final: 0.6704 (m170) REVERT: 2 71 TRP cc_start: 0.8669 (m100) cc_final: 0.8194 (m100) REVERT: 2 87 LEU cc_start: 0.8196 (tm) cc_final: 0.7620 (tm) REVERT: 2 88 ILE cc_start: 0.8932 (mm) cc_final: 0.8290 (mm) REVERT: 2 91 ASN cc_start: 0.8937 (m110) cc_final: 0.8387 (t0) REVERT: 2 92 ILE cc_start: 0.9575 (mm) cc_final: 0.8994 (mm) REVERT: 2 100 SER cc_start: 0.9196 (m) cc_final: 0.8738 (p) REVERT: 2 101 ARG cc_start: 0.8832 (ptp-110) cc_final: 0.8545 (ptp90) REVERT: 2 112 LEU cc_start: 0.9388 (tp) cc_final: 0.9181 (tp) REVERT: 2 120 GLN cc_start: 0.8672 (mm110) cc_final: 0.8203 (tp-100) REVERT: 2 139 LEU cc_start: 0.8100 (tp) cc_final: 0.7468 (tp) REVERT: 2 154 LEU cc_start: 0.8756 (mt) cc_final: 0.8267 (mt) REVERT: 2 171 TRP cc_start: 0.9407 (t60) cc_final: 0.9136 (t60) REVERT: 2 208 GLU cc_start: 0.6984 (mt-10) cc_final: 0.5815 (mt-10) REVERT: 2 219 TYR cc_start: 0.7822 (t80) cc_final: 0.7237 (t80) REVERT: 2 220 LEU cc_start: 0.9040 (tp) cc_final: 0.8783 (tp) REVERT: 3 23 ILE cc_start: 0.8840 (tt) cc_final: 0.8546 (tt) REVERT: 3 58 THR cc_start: 0.9147 (t) cc_final: 0.8541 (m) REVERT: 3 63 LEU cc_start: 0.9450 (mt) cc_final: 0.9207 (mt) REVERT: 3 64 ASN cc_start: 0.8654 (t0) cc_final: 0.8385 (t0) REVERT: 3 74 TYR cc_start: 0.8524 (t80) cc_final: 0.7768 (t80) REVERT: 3 88 THR cc_start: 0.8630 (m) cc_final: 0.7896 (p) REVERT: 3 92 SER cc_start: 0.9461 (m) cc_final: 0.9252 (p) REVERT: 3 96 TYR cc_start: 0.8101 (t80) cc_final: 0.7471 (t80) REVERT: 3 108 VAL cc_start: 0.8097 (t) cc_final: 0.7564 (p) REVERT: 3 116 SER cc_start: 0.8454 (m) cc_final: 0.8079 (p) REVERT: 3 145 GLN cc_start: 0.7800 (mt0) cc_final: 0.7242 (mt0) REVERT: 3 163 LEU cc_start: 0.8706 (tp) cc_final: 0.8188 (tp) REVERT: 3 180 LEU cc_start: 0.8130 (mt) cc_final: 0.7776 (mt) REVERT: 3 187 VAL cc_start: 0.8286 (t) cc_final: 0.8031 (t) REVERT: 4 27 VAL cc_start: 0.8040 (t) cc_final: 0.7362 (m) REVERT: 4 39 SER cc_start: 0.8995 (m) cc_final: 0.8623 (p) REVERT: 4 42 THR cc_start: 0.9295 (m) cc_final: 0.8928 (p) REVERT: 4 63 ASN cc_start: 0.9021 (m-40) cc_final: 0.7937 (t0) REVERT: 4 85 ARG cc_start: 0.8510 (ttp80) cc_final: 0.8089 (ttp80) REVERT: 4 101 ASN cc_start: 0.8943 (OUTLIER) cc_final: 0.8674 (p0) REVERT: 4 112 ASN cc_start: 0.8304 (m-40) cc_final: 0.7794 (p0) REVERT: 4 115 GLU cc_start: 0.5873 (mt-10) cc_final: 0.4842 (mt-10) REVERT: 4 120 ASP cc_start: 0.8040 (p0) cc_final: 0.7130 (p0) REVERT: 4 140 THR cc_start: 0.8864 (p) cc_final: 0.8652 (p) REVERT: 4 143 LEU cc_start: 0.8768 (tt) cc_final: 0.8403 (tt) REVERT: 4 147 HIS cc_start: 0.8132 (m90) cc_final: 0.7429 (m-70) REVERT: 4 153 THR cc_start: 0.7284 (p) cc_final: 0.6607 (t) REVERT: 4 176 PHE cc_start: 0.7637 (p90) cc_final: 0.7368 (p90) REVERT: 4 177 LYS cc_start: 0.8305 (mtpp) cc_final: 0.7762 (mtpp) REVERT: 5 76 THR cc_start: 0.5719 (OUTLIER) cc_final: 0.5056 (m) REVERT: 5 108 LYS cc_start: 0.8735 (mttp) cc_final: 0.8097 (mmtp) REVERT: 5 130 TRP cc_start: 0.8687 (m100) cc_final: 0.8203 (m100) REVERT: 5 134 LEU cc_start: 0.8659 (tp) cc_final: 0.8448 (tp) REVERT: 5 158 LEU cc_start: 0.9190 (tp) cc_final: 0.8796 (tt) REVERT: 5 164 GLN cc_start: 0.9282 (tt0) cc_final: 0.8970 (tt0) REVERT: 5 179 TYR cc_start: 0.6139 (t80) cc_final: 0.5847 (t80) REVERT: 5 203 CYS cc_start: 0.7580 (t) cc_final: 0.7119 (t) REVERT: 5 209 THR cc_start: 0.9309 (p) cc_final: 0.8907 (p) REVERT: 5 256 THR cc_start: 0.8894 (p) cc_final: 0.8377 (t) REVERT: 5 277 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7818 (mt-10) REVERT: 5 279 GLU cc_start: 0.6790 (mt-10) cc_final: 0.6443 (mt-10) REVERT: 6 31 LEU cc_start: 0.8964 (tt) cc_final: 0.8563 (tt) REVERT: 6 37 ASN cc_start: 0.8716 (t0) cc_final: 0.7919 (m110) REVERT: 6 44 ASN cc_start: 0.8407 (m110) cc_final: 0.7163 (m110) REVERT: 6 72 LEU cc_start: 0.9144 (tp) cc_final: 0.8867 (tp) REVERT: 6 92 LEU cc_start: 0.8444 (tp) cc_final: 0.7947 (tp) REVERT: 6 102 GLN cc_start: 0.7987 (tp40) cc_final: 0.7408 (tm-30) REVERT: 6 115 VAL cc_start: 0.9292 (m) cc_final: 0.9049 (m) REVERT: 6 116 HIS cc_start: 0.6036 (t-90) cc_final: 0.4248 (t-90) REVERT: 6 118 ILE cc_start: 0.9030 (mt) cc_final: 0.8533 (mt) REVERT: 6 125 ASP cc_start: 0.7879 (m-30) cc_final: 0.7654 (m-30) REVERT: 6 143 GLN cc_start: 0.7289 (tt0) cc_final: 0.6907 (tt0) REVERT: 6 152 SER cc_start: 0.8985 (m) cc_final: 0.8551 (t) REVERT: 6 185 VAL cc_start: 0.8799 (p) cc_final: 0.8199 (p) REVERT: 6 186 GLU cc_start: 0.8126 (pt0) cc_final: 0.7635 (pm20) REVERT: 6 193 ARG cc_start: 0.7815 (mtp180) cc_final: 0.7140 (mtp180) REVERT: 6 217 LYS cc_start: 0.8935 (OUTLIER) cc_final: 0.8627 (ptmm) REVERT: 6 227 LEU cc_start: 0.8494 (tp) cc_final: 0.7959 (tp) REVERT: 7 45 ILE cc_start: 0.8475 (pt) cc_final: 0.7392 (pt) REVERT: 7 46 SER cc_start: 0.8449 (m) cc_final: 0.8122 (p) REVERT: 7 84 VAL cc_start: 0.8789 (t) cc_final: 0.8497 (t) REVERT: 7 89 ASP cc_start: 0.7816 (m-30) cc_final: 0.7455 (m-30) REVERT: 7 91 SER cc_start: 0.9561 (m) cc_final: 0.9352 (p) REVERT: 7 95 HIS cc_start: 0.7412 (t70) cc_final: 0.6254 (t-90) REVERT: 7 96 ILE cc_start: 0.8865 (mt) cc_final: 0.8613 (mt) REVERT: 7 99 LEU cc_start: 0.9314 (mt) cc_final: 0.9088 (mt) REVERT: 7 139 LYS cc_start: 0.9380 (mttm) cc_final: 0.9148 (mttp) REVERT: 7 148 ILE cc_start: 0.8315 (mt) cc_final: 0.8088 (mt) REVERT: 7 154 SER cc_start: 0.8289 (m) cc_final: 0.7733 (t) REVERT: 7 168 VAL cc_start: 0.8966 (t) cc_final: 0.8683 (t) REVERT: 7 196 SER cc_start: 0.8829 (m) cc_final: 0.8414 (p) REVERT: 7 210 ILE cc_start: 0.9038 (mm) cc_final: 0.8709 (mm) REVERT: 7 218 TYR cc_start: 0.8209 (t80) cc_final: 0.7992 (t80) REVERT: 7 241 PHE cc_start: 0.7578 (t80) cc_final: 0.7321 (t80) REVERT: 7 246 GLN cc_start: 0.7785 (mm-40) cc_final: 0.7178 (mp10) REVERT: 7 259 LYS cc_start: 0.8398 (mmmm) cc_final: 0.7770 (pttt) REVERT: W 42 ASN cc_start: 0.5437 (m-40) cc_final: 0.5004 (t0) REVERT: W 85 LEU cc_start: 0.7753 (tp) cc_final: 0.7360 (tp) REVERT: W 93 ILE cc_start: 0.7407 (OUTLIER) cc_final: 0.7082 (mt) REVERT: W 108 GLN cc_start: 0.8049 (OUTLIER) cc_final: 0.7371 (mp10) REVERT: W 126 ILE cc_start: 0.8216 (mt) cc_final: 0.7912 (tp) REVERT: W 187 SER cc_start: 0.8582 (p) cc_final: 0.8075 (p) REVERT: V 29 ILE cc_start: 0.8974 (mt) cc_final: 0.8560 (mt) REVERT: V 35 LEU cc_start: 0.9079 (mp) cc_final: 0.8460 (mp) REVERT: V 39 LYS cc_start: 0.8636 (tttm) cc_final: 0.7918 (tppt) REVERT: V 47 MET cc_start: 0.6967 (ttp) cc_final: 0.6496 (ttp) REVERT: V 69 PHE cc_start: 0.7966 (p90) cc_final: 0.7508 (p90) REVERT: V 94 MET cc_start: 0.8207 (mmp) cc_final: 0.7162 (mmm) REVERT: V 126 GLN cc_start: 0.8523 (tp-100) cc_final: 0.6328 (tp-100) REVERT: V 130 GLU cc_start: 0.7835 (tp30) cc_final: 0.6785 (tp30) REVERT: V 141 VAL cc_start: 0.9245 (t) cc_final: 0.8600 (t) REVERT: V 203 TYR cc_start: 0.8940 (m-80) cc_final: 0.8317 (m-80) REVERT: V 204 HIS cc_start: 0.8023 (t70) cc_final: 0.7709 (t70) REVERT: V 232 GLU cc_start: 0.7180 (mm-30) cc_final: 0.6732 (mm-30) REVERT: V 233 LYS cc_start: 0.8440 (mttt) cc_final: 0.8150 (mtmm) REVERT: V 251 TYR cc_start: 0.6791 (t80) cc_final: 0.6286 (t80) REVERT: V 262 THR cc_start: 0.7498 (m) cc_final: 0.7043 (p) REVERT: V 277 LYS cc_start: 0.8644 (ttpt) cc_final: 0.8421 (ttmt) REVERT: V 281 SER cc_start: 0.9310 (m) cc_final: 0.9082 (p) REVERT: V 283 THR cc_start: 0.8910 (p) cc_final: 0.8626 (p) REVERT: V 287 THR cc_start: 0.8579 (m) cc_final: 0.8013 (m) REVERT: V 290 ASN cc_start: 0.8235 (t0) cc_final: 0.7645 (t0) REVERT: V 291 ASN cc_start: 0.8882 (m-40) cc_final: 0.8462 (m110) REVERT: V 300 VAL cc_start: 0.9081 (OUTLIER) cc_final: 0.8752 (t) REVERT: V 301 ASN cc_start: 0.8641 (m-40) cc_final: 0.8202 (m-40) REVERT: V 306 LYS cc_start: 0.6807 (tptm) cc_final: 0.6320 (tptt) REVERT: T 11 LEU cc_start: 0.7414 (tp) cc_final: 0.7157 (tp) REVERT: T 24 GLU cc_start: 0.6306 (mm-30) cc_final: 0.5447 (mt-10) REVERT: T 46 ILE cc_start: 0.3509 (OUTLIER) cc_final: 0.3304 (tp) REVERT: T 83 ASN cc_start: 0.7870 (m-40) cc_final: 0.7073 (m-40) REVERT: T 119 THR cc_start: 0.7626 (p) cc_final: 0.7376 (p) REVERT: T 129 LEU cc_start: 0.8936 (mt) cc_final: 0.8585 (mt) REVERT: T 130 ASP cc_start: 0.6594 (m-30) cc_final: 0.3874 (m-30) REVERT: T 149 ASP cc_start: 0.6709 (t70) cc_final: 0.6396 (t0) REVERT: T 157 TYR cc_start: 0.7825 (m-80) cc_final: 0.7344 (m-80) REVERT: T 257 THR cc_start: 0.7408 (m) cc_final: 0.7112 (p) REVERT: T 266 TYR cc_start: 0.8480 (m-10) cc_final: 0.8216 (m-80) REVERT: X 60 GLU cc_start: 0.0157 (OUTLIER) cc_final: -0.0154 (pt0) REVERT: X 125 MET cc_start: -0.1962 (mmp) cc_final: -0.2483 (mmt) REVERT: Y 61 GLU cc_start: 0.7737 (mp0) cc_final: 0.7117 (mp0) REVERT: Z 20 PRO cc_start: -0.0111 (Cg_exo) cc_final: -0.0412 (Cg_endo) REVERT: Z 146 PHE cc_start: 0.5352 (OUTLIER) cc_final: 0.5035 (p90) REVERT: Z 230 ILE cc_start: 0.6769 (mt) cc_final: 0.6549 (mt) REVERT: Z 246 CYS cc_start: 0.6906 (p) cc_final: 0.5187 (t) REVERT: Z 272 TYR cc_start: 0.4666 (m-80) cc_final: 0.3745 (m-80) REVERT: Z 713 LYS cc_start: 0.7790 (mmtt) cc_final: 0.7332 (mmtt) REVERT: Z 714 ASP cc_start: 0.7299 (t70) cc_final: 0.5589 (t0) REVERT: Z 717 THR cc_start: 0.5118 (p) cc_final: 0.2884 (m) REVERT: Z 761 PHE cc_start: 0.6296 (t80) cc_final: 0.6080 (t80) REVERT: Z 775 MET cc_start: 0.1094 (ttp) cc_final: 0.0850 (ttp) REVERT: Z 780 MET cc_start: 0.4593 (tpt) cc_final: 0.3519 (tpt) REVERT: Z 894 MET cc_start: -0.0329 (mtt) cc_final: -0.1393 (mtt) REVERT: N 34 GLN cc_start: 0.6495 (tt0) cc_final: 0.5592 (tt0) REVERT: N 59 GLU cc_start: 0.5894 (OUTLIER) cc_final: 0.5645 (mt-10) REVERT: N 87 ASP cc_start: 0.6722 (m-30) cc_final: 0.5799 (m-30) REVERT: N 108 MET cc_start: 0.7548 (ttp) cc_final: 0.7127 (tmm) REVERT: N 166 ILE cc_start: 0.8065 (mt) cc_final: 0.7027 (tp) REVERT: N 214 LEU cc_start: 0.7182 (mt) cc_final: 0.6906 (mp) REVERT: N 225 LEU cc_start: 0.8476 (mt) cc_final: 0.7868 (mt) REVERT: N 230 VAL cc_start: 0.8663 (t) cc_final: 0.8430 (t) REVERT: N 261 LEU cc_start: 0.7807 (mt) cc_final: 0.7534 (mt) REVERT: N 268 GLN cc_start: 0.8023 (mp10) cc_final: 0.7629 (mp10) REVERT: N 270 LEU cc_start: 0.8713 (mt) cc_final: 0.8394 (mt) REVERT: N 287 LEU cc_start: 0.8174 (mt) cc_final: 0.7730 (mp) REVERT: N 295 THR cc_start: 0.7403 (p) cc_final: 0.7125 (t) REVERT: N 306 ASN cc_start: 0.7040 (m110) cc_final: 0.6583 (m110) REVERT: N 309 ILE cc_start: 0.8519 (pt) cc_final: 0.7885 (pt) REVERT: N 313 LEU cc_start: 0.7610 (tp) cc_final: 0.6919 (tp) REVERT: N 329 HIS cc_start: 0.6016 (t70) cc_final: 0.5608 (t70) REVERT: N 334 VAL cc_start: 0.8779 (t) cc_final: 0.8026 (t) REVERT: N 340 HIS cc_start: 0.7214 (m-70) cc_final: 0.6626 (m-70) REVERT: N 368 THR cc_start: 0.9401 (m) cc_final: 0.8913 (m) REVERT: N 375 HIS cc_start: 0.6561 (m-70) cc_final: 0.4328 (m-70) REVERT: N 405 LEU cc_start: 0.8246 (mt) cc_final: 0.8028 (mt) REVERT: N 424 LYS cc_start: 0.8312 (ttmt) cc_final: 0.8097 (mttm) REVERT: N 471 TYR cc_start: 0.5717 (m-80) cc_final: 0.5355 (m-80) REVERT: N 485 MET cc_start: 0.7056 (mtt) cc_final: 0.6556 (ptm) REVERT: N 498 ILE cc_start: 0.8237 (mt) cc_final: 0.7585 (tt) REVERT: N 521 LEU cc_start: 0.8694 (mt) cc_final: 0.8059 (mt) REVERT: N 548 ARG cc_start: 0.8474 (mtm180) cc_final: 0.8142 (mtm180) REVERT: N 577 SER cc_start: 0.8827 (p) cc_final: 0.8363 (m) REVERT: N 588 VAL cc_start: 0.9325 (t) cc_final: 0.9079 (p) REVERT: N 589 ILE cc_start: 0.8843 (mt) cc_final: 0.8623 (mt) REVERT: N 591 LEU cc_start: 0.9371 (mt) cc_final: 0.9008 (mt) REVERT: N 600 THR cc_start: 0.7650 (m) cc_final: 0.7342 (m) REVERT: N 621 THR cc_start: 0.8969 (m) cc_final: 0.8744 (p) REVERT: N 642 ASP cc_start: 0.7086 (m-30) cc_final: 0.6805 (m-30) REVERT: N 645 THR cc_start: 0.9261 (p) cc_final: 0.8289 (p) REVERT: N 683 LEU cc_start: 0.8212 (mt) cc_final: 0.8012 (mt) REVERT: N 715 ILE cc_start: 0.7665 (mt) cc_final: 0.7296 (mt) REVERT: N 731 VAL cc_start: 0.8584 (t) cc_final: 0.8191 (t) REVERT: N 736 PHE cc_start: 0.8533 (t80) cc_final: 0.8294 (t80) REVERT: N 748 PHE cc_start: 0.7883 (m-80) cc_final: 0.7128 (m-80) REVERT: N 821 LYS cc_start: 0.5263 (OUTLIER) cc_final: 0.4965 (ptmm) REVERT: N 884 PHE cc_start: 0.5977 (m-80) cc_final: 0.5412 (m-80) REVERT: N 890 PHE cc_start: 0.6275 (m-80) cc_final: 0.6049 (m-80) REVERT: N 893 VAL cc_start: 0.7524 (t) cc_final: 0.7051 (p) REVERT: N 923 MET cc_start: 0.5919 (mtp) cc_final: 0.5438 (mmp) REVERT: S 142 VAL cc_start: 0.7892 (p) cc_final: 0.7614 (p) REVERT: S 144 LEU cc_start: 0.8673 (mt) cc_final: 0.8334 (mt) REVERT: S 148 ASP cc_start: 0.7436 (m-30) cc_final: 0.7157 (m-30) REVERT: S 192 GLU cc_start: 0.6760 (tp30) cc_final: 0.6416 (tp30) REVERT: S 193 THR cc_start: 0.8309 (m) cc_final: 0.8027 (p) REVERT: S 225 HIS cc_start: 0.3471 (m-70) cc_final: 0.3083 (m170) REVERT: S 233 LEU cc_start: 0.8041 (mt) cc_final: 0.7568 (mt) REVERT: S 274 PHE cc_start: 0.8250 (t80) cc_final: 0.8035 (t80) REVERT: S 290 ASN cc_start: 0.7252 (t0) cc_final: 0.7046 (t0) REVERT: S 304 SER cc_start: 0.8726 (m) cc_final: 0.8370 (p) REVERT: S 312 GLN cc_start: 0.5984 (tp-100) cc_final: 0.5341 (mm110) REVERT: S 321 GLN cc_start: 0.8339 (mt0) cc_final: 0.7111 (mt0) REVERT: S 377 TYR cc_start: 0.6506 (t80) cc_final: 0.6109 (t80) REVERT: S 421 TYR cc_start: 0.7899 (m-80) cc_final: 0.7530 (m-80) REVERT: S 439 GLU cc_start: 0.7006 (mt-10) cc_final: 0.6486 (tp30) REVERT: S 452 TYR cc_start: 0.7510 (t80) cc_final: 0.7129 (t80) REVERT: S 457 PRO cc_start: 0.8371 (Cg_exo) cc_final: 0.7347 (Cg_endo) REVERT: S 460 VAL cc_start: 0.8886 (t) cc_final: 0.8369 (t) REVERT: S 465 ILE cc_start: 0.9362 (mt) cc_final: 0.7741 (mt) REVERT: S 469 ASN cc_start: 0.8486 (m-40) cc_final: 0.8115 (m110) REVERT: S 476 LEU cc_start: 0.8315 (tp) cc_final: 0.7859 (tp) REVERT: P 1 MET cc_start: 0.3122 (mmt) cc_final: 0.2355 (mmt) REVERT: P 63 VAL cc_start: 0.7558 (t) cc_final: 0.7288 (m) REVERT: P 65 LEU cc_start: 0.7684 (mt) cc_final: 0.7235 (mp) REVERT: P 88 GLN cc_start: 0.6372 (mp-120) cc_final: 0.5617 (mp-120) REVERT: P 120 GLU cc_start: 0.7671 (tm-30) cc_final: 0.7248 (tm-30) REVERT: P 143 LEU cc_start: 0.8261 (mt) cc_final: 0.7585 (mt) REVERT: P 147 LYS cc_start: 0.8106 (mttt) cc_final: 0.7399 (mtpt) REVERT: P 148 LYS cc_start: 0.8397 (mttt) cc_final: 0.7303 (mmmm) REVERT: P 153 ILE cc_start: 0.8283 (tt) cc_final: 0.7473 (tt) REVERT: P 179 PHE cc_start: 0.7430 (m-80) cc_final: 0.6290 (m-10) REVERT: P 181 LEU cc_start: 0.8870 (mt) cc_final: 0.8318 (mm) REVERT: P 183 GLN cc_start: 0.8567 (mt0) cc_final: 0.8273 (mm-40) REVERT: P 186 LEU cc_start: 0.8766 (mt) cc_final: 0.8468 (mt) REVERT: P 199 LEU cc_start: 0.8797 (mt) cc_final: 0.8385 (mm) REVERT: P 224 LEU cc_start: 0.8487 (mt) cc_final: 0.8065 (mt) REVERT: P 240 TYR cc_start: 0.7634 (m-80) cc_final: 0.7338 (m-10) REVERT: P 272 PRO cc_start: 0.7840 (Cg_exo) cc_final: 0.7542 (Cg_endo) REVERT: P 281 ILE cc_start: 0.8157 (tt) cc_final: 0.7905 (tp) REVERT: P 290 LEU cc_start: 0.8364 (tp) cc_final: 0.7784 (tp) REVERT: P 316 LYS cc_start: 0.8151 (tttt) cc_final: 0.7503 (ttmt) REVERT: P 340 ASP cc_start: 0.6650 (t70) cc_final: 0.5743 (t0) REVERT: P 343 LYS cc_start: 0.8551 (mtpt) cc_final: 0.8015 (mmtt) REVERT: P 349 ASN cc_start: 0.7534 (m-40) cc_final: 0.7102 (m-40) REVERT: P 369 LEU cc_start: 0.8400 (mt) cc_final: 0.8020 (mt) REVERT: P 384 VAL cc_start: 0.9323 (t) cc_final: 0.8929 (p) REVERT: P 402 PHE cc_start: 0.6913 (m-80) cc_final: 0.6367 (m-80) REVERT: P 411 LEU cc_start: 0.7872 (mt) cc_final: 0.7148 (mt) REVERT: P 413 ASN cc_start: 0.8112 (m-40) cc_final: 0.7510 (m-40) REVERT: P 418 ASN cc_start: 0.7496 (m-40) cc_final: 0.7282 (m-40) REVERT: P 423 LEU cc_start: 0.8761 (mt) cc_final: 0.8114 (mt) REVERT: P 427 GLU cc_start: 0.8139 (tt0) cc_final: 0.7668 (tt0) REVERT: Q 26 VAL cc_start: 0.5574 (OUTLIER) cc_final: 0.4972 (t) REVERT: Q 86 MET cc_start: 0.4353 (mmm) cc_final: 0.3756 (ptp) REVERT: Q 104 PHE cc_start: 0.4991 (t80) cc_final: 0.4773 (t80) REVERT: Q 109 ASP cc_start: 0.5226 (m-30) cc_final: 0.3380 (m-30) REVERT: Q 144 LEU cc_start: 0.9119 (mt) cc_final: 0.8786 (mt) REVERT: Q 151 TYR cc_start: 0.7220 (m-80) cc_final: 0.6609 (m-80) REVERT: Q 162 LEU cc_start: 0.7512 (tp) cc_final: 0.7009 (tp) REVERT: Q 174 LEU cc_start: 0.7056 (mt) cc_final: 0.6833 (mt) REVERT: Q 186 HIS cc_start: 0.7102 (t70) cc_final: 0.6174 (t70) REVERT: Q 206 ASN cc_start: 0.6568 (t0) cc_final: 0.5876 (t0) REVERT: Q 225 LEU cc_start: 0.8970 (tp) cc_final: 0.8488 (tt) REVERT: Q 240 PHE cc_start: 0.6165 (t80) cc_final: 0.5731 (t80) REVERT: Q 290 THR cc_start: 0.7845 (p) cc_final: 0.7490 (t) REVERT: Q 312 LEU cc_start: 0.9196 (tp) cc_final: 0.8608 (tp) REVERT: Q 347 LEU cc_start: 0.8060 (tp) cc_final: 0.7491 (tp) REVERT: Q 350 ILE cc_start: 0.7789 (mt) cc_final: 0.6946 (mt) REVERT: Q 368 LEU cc_start: 0.8382 (mt) cc_final: 0.8058 (mp) REVERT: Q 382 LEU cc_start: 0.9021 (mt) cc_final: 0.8739 (tp) REVERT: Q 397 LEU cc_start: 0.8285 (tp) cc_final: 0.7905 (tt) REVERT: Q 406 ASP cc_start: 0.8480 (t0) cc_final: 0.8226 (t0) REVERT: Q 415 LEU cc_start: 0.8730 (tp) cc_final: 0.8380 (tp) REVERT: Q 422 VAL cc_start: 0.9353 (t) cc_final: 0.8999 (p) REVERT: R 26 VAL cc_start: 0.8454 (t) cc_final: 0.8240 (t) REVERT: R 33 LEU cc_start: 0.8221 (mt) cc_final: 0.7916 (mt) REVERT: R 149 ASN cc_start: 0.7654 (m110) cc_final: 0.5572 (m110) REVERT: R 188 LYS cc_start: 0.8409 (ttmt) cc_final: 0.7822 (tmtt) REVERT: R 211 LYS cc_start: 0.9017 (mttt) cc_final: 0.8179 (ttpp) REVERT: R 216 ILE cc_start: 0.7631 (mt) cc_final: 0.7332 (mt) REVERT: R 279 LEU cc_start: 0.7111 (tp) cc_final: 0.6832 (tt) REVERT: R 292 LEU cc_start: 0.9115 (tp) cc_final: 0.8030 (tp) REVERT: R 293 THR cc_start: 0.8727 (m) cc_final: 0.8331 (p) REVERT: R 299 SER cc_start: 0.8113 (OUTLIER) cc_final: 0.7640 (p) REVERT: R 309 LEU cc_start: 0.7992 (mt) cc_final: 0.7382 (tp) REVERT: R 344 SER cc_start: 0.8649 (m) cc_final: 0.8348 (t) REVERT: R 361 VAL cc_start: 0.7522 (t) cc_final: 0.7196 (m) REVERT: R 387 ILE cc_start: 0.8493 (pt) cc_final: 0.8128 (pt) REVERT: U 6 GLU cc_start: 0.6416 (tt0) cc_final: 0.5999 (tt0) REVERT: U 8 VAL cc_start: 0.8886 (t) cc_final: 0.8507 (t) REVERT: U 14 VAL cc_start: 0.9191 (t) cc_final: 0.8931 (t) REVERT: U 19 LEU cc_start: 0.8833 (tp) cc_final: 0.7841 (tp) REVERT: U 32 ARG cc_start: 0.8470 (mmt180) cc_final: 0.8254 (mmt90) REVERT: U 37 ILE cc_start: 0.8846 (OUTLIER) cc_final: 0.8619 (mt) REVERT: U 46 ILE cc_start: 0.8764 (mm) cc_final: 0.8199 (mm) REVERT: U 50 ASN cc_start: 0.7215 (t0) cc_final: 0.6947 (m110) REVERT: U 70 HIS cc_start: 0.6608 (m90) cc_final: 0.6094 (m90) REVERT: U 77 ASN cc_start: 0.8138 (t0) cc_final: 0.7778 (p0) REVERT: U 106 ILE cc_start: 0.8617 (mt) cc_final: 0.8326 (mt) REVERT: U 120 LEU cc_start: 0.8055 (tp) cc_final: 0.7765 (tp) REVERT: U 145 ASP cc_start: 0.6049 (m-30) cc_final: 0.5717 (m-30) REVERT: U 156 HIS cc_start: 0.8032 (t-90) cc_final: 0.7773 (t70) REVERT: U 160 THR cc_start: 0.6670 (m) cc_final: 0.6048 (m) REVERT: U 167 GLU cc_start: 0.7850 (mt-10) cc_final: 0.5970 (mt-10) REVERT: U 192 ASN cc_start: 0.6915 (m110) cc_final: 0.6568 (m110) REVERT: U 196 SER cc_start: 0.9060 (m) cc_final: 0.8784 (p) REVERT: U 201 GLN cc_start: 0.7481 (tt0) cc_final: 0.4245 (tt0) REVERT: U 219 LEU cc_start: 0.7988 (mp) cc_final: 0.7763 (pp) REVERT: U 230 GLN cc_start: 0.7773 (mt0) cc_final: 0.7554 (mt0) REVERT: U 233 PHE cc_start: 0.7573 (m-80) cc_final: 0.6474 (m-80) REVERT: U 248 ASP cc_start: 0.8215 (m-30) cc_final: 0.7669 (m-30) REVERT: U 257 ILE cc_start: 0.8964 (mm) cc_final: 0.8589 (mm) REVERT: U 272 GLU cc_start: 0.7062 (tt0) cc_final: 0.6333 (tt0) REVERT: U 273 LEU cc_start: 0.7763 (tp) cc_final: 0.7478 (tp) REVERT: U 280 ASN cc_start: 0.7763 (m110) cc_final: 0.5162 (m-40) REVERT: U 281 LEU cc_start: 0.8647 (tp) cc_final: 0.8010 (tt) REVERT: O 13 THR cc_start: 0.7810 (p) cc_final: 0.7469 (t) REVERT: O 66 VAL cc_start: 0.6803 (p) cc_final: 0.6597 (p) REVERT: O 76 LEU cc_start: 0.8545 (mt) cc_final: 0.8004 (mt) REVERT: O 109 LEU cc_start: 0.7646 (tp) cc_final: 0.7440 (tt) REVERT: O 149 LEU cc_start: 0.8201 (mp) cc_final: 0.7509 (mp) REVERT: O 180 LYS cc_start: 0.8116 (pttt) cc_final: 0.7520 (ttpp) REVERT: O 196 LEU cc_start: 0.8713 (mt) cc_final: 0.8494 (mt) REVERT: O 199 LEU cc_start: 0.8196 (tp) cc_final: 0.6775 (tp) REVERT: O 200 GLU cc_start: 0.7162 (mt-10) cc_final: 0.6585 (pm20) REVERT: O 222 LEU cc_start: 0.7512 (mt) cc_final: 0.6918 (mt) REVERT: O 291 ILE cc_start: 0.8053 (tt) cc_final: 0.7535 (tt) REVERT: O 347 LEU cc_start: 0.7945 (mt) cc_final: 0.7731 (mt) REVERT: O 371 VAL cc_start: 0.7990 (t) cc_final: 0.7571 (t) REVERT: H 104 LYS cc_start: 0.6954 (tttp) cc_final: 0.6239 (tppp) REVERT: H 145 TYR cc_start: 0.7772 (m-80) cc_final: 0.6961 (m-80) REVERT: H 163 VAL cc_start: 0.7878 (m) cc_final: 0.7380 (m) REVERT: H 207 THR cc_start: 0.5832 (p) cc_final: 0.5168 (t) REVERT: H 209 SER cc_start: 0.7896 (m) cc_final: 0.7580 (p) REVERT: H 227 LEU cc_start: 0.8070 (tp) cc_final: 0.7396 (tp) REVERT: H 241 ASP cc_start: 0.8240 (OUTLIER) cc_final: 0.7463 (t0) REVERT: H 263 VAL cc_start: 0.8145 (p) cc_final: 0.7523 (p) REVERT: H 337 ILE cc_start: 0.8425 (mt) cc_final: 0.7611 (tp) REVERT: H 359 ASN cc_start: 0.7682 (m-40) cc_final: 0.7420 (p0) REVERT: H 379 LEU cc_start: 0.6011 (mt) cc_final: 0.5533 (mm) REVERT: H 393 SER cc_start: 0.8192 (m) cc_final: 0.7789 (p) REVERT: H 442 ASP cc_start: 0.7555 (OUTLIER) cc_final: 0.5455 (p0) REVERT: H 464 MET cc_start: 0.3727 (mmt) cc_final: 0.2815 (mmt) REVERT: I 99 ILE cc_start: 0.7107 (tt) cc_final: 0.6818 (mm) REVERT: I 120 VAL cc_start: 0.9021 (m) cc_final: 0.8694 (m) REVERT: I 126 PRO cc_start: 0.8648 (Cg_exo) cc_final: 0.8082 (Cg_endo) REVERT: I 141 LEU cc_start: 0.8138 (mt) cc_final: 0.7785 (mt) REVERT: I 196 GLU cc_start: 0.5409 (mt-10) cc_final: 0.4697 (mt-10) REVERT: I 221 LEU cc_start: 0.8531 (mt) cc_final: 0.8130 (mt) REVERT: I 252 LEU cc_start: 0.7595 (tp) cc_final: 0.7001 (tp) REVERT: I 293 ASP cc_start: 0.5882 (m-30) cc_final: 0.5416 (p0) REVERT: I 343 ARG cc_start: 0.5024 (OUTLIER) cc_final: 0.4170 (mtm110) REVERT: I 348 ILE cc_start: 0.7829 (mt) cc_final: 0.7539 (mt) REVERT: I 353 PRO cc_start: 0.7467 (OUTLIER) cc_final: 0.7136 (Cg_endo) REVERT: I 358 LYS cc_start: 0.5741 (mtmt) cc_final: 0.4917 (mmmm) REVERT: I 371 LEU cc_start: 0.6743 (mt) cc_final: 0.6299 (mt) REVERT: K 68 ILE cc_start: 0.8591 (pt) cc_final: 0.8307 (pt) REVERT: K 75 LEU cc_start: 0.9087 (mt) cc_final: 0.8863 (mt) REVERT: K 109 ILE cc_start: 0.6558 (mt) cc_final: 0.6159 (mm) REVERT: K 111 SER cc_start: 0.9267 (p) cc_final: 0.8760 (m) REVERT: K 122 ILE cc_start: 0.8694 (mt) cc_final: 0.7945 (tp) REVERT: K 134 SER cc_start: 0.7517 (p) cc_final: 0.7285 (p) REVERT: K 142 HIS cc_start: 0.8830 (p90) cc_final: 0.8380 (p90) REVERT: K 150 LEU cc_start: 0.8790 (tp) cc_final: 0.8308 (tp) REVERT: K 221 MET cc_start: 0.7082 (tpt) cc_final: 0.6809 (tpt) REVERT: K 258 PHE cc_start: 0.6818 (m-80) cc_final: 0.6595 (m-10) REVERT: K 299 LEU cc_start: 0.8704 (tp) cc_final: 0.7730 (tp) REVERT: K 386 ILE cc_start: 0.8764 (mt) cc_final: 0.8016 (mt) REVERT: K 387 MET cc_start: 0.8597 (mmm) cc_final: 0.8072 (mmp) REVERT: K 389 GLU cc_start: 0.8389 (mt-10) cc_final: 0.7925 (mt-10) REVERT: K 403 LEU cc_start: 0.7646 (mt) cc_final: 0.7373 (mt) REVERT: L 91 THR cc_start: 0.7835 (p) cc_final: 0.7386 (p) REVERT: L 144 VAL cc_start: 0.7398 (t) cc_final: 0.7056 (t) REVERT: L 148 LEU cc_start: 0.7807 (OUTLIER) cc_final: 0.7492 (pt) REVERT: L 154 THR cc_start: 0.8277 (t) cc_final: 0.7437 (m) REVERT: L 167 VAL cc_start: 0.8583 (p) cc_final: 0.7654 (m) REVERT: L 199 LEU cc_start: 0.8282 (mt) cc_final: 0.7710 (mt) REVERT: L 214 PRO cc_start: 0.7279 (Cg_exo) cc_final: 0.6907 (Cg_endo) REVERT: L 226 THR cc_start: 0.8262 (p) cc_final: 0.7727 (t) REVERT: L 231 LEU cc_start: 0.8414 (tp) cc_final: 0.8198 (tp) REVERT: L 278 ILE cc_start: 0.8338 (mt) cc_final: 0.7060 (mt) REVERT: L 283 VAL cc_start: 0.7496 (OUTLIER) cc_final: 0.6432 (p) REVERT: L 296 SER cc_start: 0.8018 (p) cc_final: 0.7640 (m) REVERT: L 317 ASN cc_start: 0.8206 (m110) cc_final: 0.7931 (p0) REVERT: L 318 LEU cc_start: 0.8881 (mt) cc_final: 0.8254 (mt) REVERT: L 324 ILE cc_start: 0.8267 (mt) cc_final: 0.8017 (mt) REVERT: L 394 CYS cc_start: 0.8175 (m) cc_final: 0.7681 (m) REVERT: L 403 ILE cc_start: 0.8933 (mt) cc_final: 0.8519 (mt) REVERT: M 36 LEU cc_start: 0.6299 (OUTLIER) cc_final: 0.5654 (mp) REVERT: M 51 LEU cc_start: 0.8841 (mt) cc_final: 0.8468 (mm) REVERT: M 53 HIS cc_start: 0.7243 (t70) cc_final: 0.6999 (t70) REVERT: M 63 LYS cc_start: 0.8816 (mmtm) cc_final: 0.8245 (mmmm) REVERT: M 65 ASN cc_start: 0.7628 (m-40) cc_final: 0.6624 (m-40) REVERT: M 85 VAL cc_start: 0.8341 (t) cc_final: 0.7447 (m) REVERT: M 86 MET cc_start: 0.5738 (OUTLIER) cc_final: 0.5203 (ttm) REVERT: M 157 ASP cc_start: 0.3652 (OUTLIER) cc_final: 0.3414 (p0) REVERT: M 188 LYS cc_start: 0.8321 (tptt) cc_final: 0.7434 (ttpp) REVERT: M 197 ILE cc_start: 0.7230 (mm) cc_final: 0.6918 (mm) REVERT: M 200 PRO cc_start: 0.7482 (Cg_exo) cc_final: 0.6416 (Cg_endo) REVERT: M 269 LEU cc_start: 0.8656 (tp) cc_final: 0.8221 (tp) REVERT: M 276 THR cc_start: 0.6722 (m) cc_final: 0.5968 (m) REVERT: M 284 ASP cc_start: 0.8118 (m-30) cc_final: 0.7617 (t0) REVERT: M 286 ILE cc_start: 0.9470 (pt) cc_final: 0.8208 (pt) REVERT: M 396 VAL cc_start: 0.9441 (t) cc_final: 0.8905 (t) REVERT: M 419 ILE cc_start: 0.7229 (mt) cc_final: 0.6942 (mt) REVERT: J 44 LEU cc_start: 0.9133 (mt) cc_final: 0.8796 (mt) REVERT: J 86 VAL cc_start: 0.8370 (t) cc_final: 0.8162 (p) REVERT: J 98 VAL cc_start: 0.8767 (m) cc_final: 0.8244 (m) REVERT: J 267 GLU cc_start: 0.5023 (mt-10) cc_final: 0.4571 (mt-10) REVERT: J 297 LEU cc_start: 0.6948 (OUTLIER) cc_final: 0.6440 (pp) REVERT: J 328 LEU cc_start: 0.8916 (tp) cc_final: 0.8558 (mt) REVERT: J 368 TYR cc_start: 0.6455 (m-10) cc_final: 0.5753 (m-10) REVERT: J 370 LEU cc_start: 0.8983 (tp) cc_final: 0.8300 (tp) outliers start: 340 outliers final: 76 residues processed: 6822 average time/residue: 1.0043 time to fit residues: 11726.1528 Evaluate side-chains 4793 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 4681 time to evaluate : 8.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 1166 optimal weight: 7.9990 chunk 1046 optimal weight: 5.9990 chunk 580 optimal weight: 1.9990 chunk 357 optimal weight: 0.9980 chunk 706 optimal weight: 20.0000 chunk 559 optimal weight: 7.9990 chunk 1082 optimal weight: 5.9990 chunk 418 optimal weight: 1.9990 chunk 658 optimal weight: 8.9990 chunk 805 optimal weight: 8.9990 chunk 1254 optimal weight: 6.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- 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 ** a 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 184 ASN b 119 GLN ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 190 HIS b 218 ASN c 21 GLN ** c 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 125 HIS c 177 GLN d 19 GLN ** d 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 149 GLN e 73 HIS e 114 GLN e 147 HIS e 157 HIS e 188 HIS f 41 ASN f 86 ASN ** f 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 64 ASN g 87 HIS g 127 ASN g 195 GLN g 228 HIS i 91 ASN ** i 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 120 GLN i 138 HIS i 189 GLN ** j 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 204 GLN ** k 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 84 GLN l 208 GLN l 251 ASN l 263 HIS l 265 ASN l 266 HIS ** l 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 9 GLN m 11 ASN ** m 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 203 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 51 ASN n 141 ASN n 153 GLN ** A 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 56 GLN A 92 ASN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 185 HIS A 193 HIS A 209 HIS ** B 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 119 GLN B 139 HIS ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 125 HIS ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 227 GLN D 79 ASN ** D 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 178 ASN D 209 ASN E 114 GLN ** E 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 157 HIS E 233 ASN F 91 GLN F 119 ASN G 68 GLN G 118 GLN G 123 HIS G 147 HIS G 183 HIS 1 47 HIS 1 62 GLN ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 59 ASN ** 2 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 189 GLN ** 2 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 8 ASN ** 3 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 157 ASN 4 37 GLN ** 4 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 99 GLN 5 141 HIS 5 164 GLN 5 263 HIS 5 266 HIS 6 166 ASN 7 81 ASN ** 7 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 227 ASN W 29 GLN ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 100 HIS W 165 GLN W 184 ASN V 102 GLN V 124 ASN V 133 ASN ** V 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 222 GLN V 290 ASN T 47 GLN T 112 ASN T 158 GLN ** X 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 21 ASN Y 56 GLN Y 75 ASN Z 129 ASN Z 168 GLN ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 215 ASN ** Z 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 427 GLN Z 539 ASN Z 549 ASN Z 622 HIS ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 763 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 856 HIS ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 17 GLN ** N 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 41 ASN N 231 ASN N 340 HIS ** N 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 564 ASN N 565 ASN N 616 HIS N 654 GLN N 672 ASN N 712 ASN S 79 ASN S 99 ASN S 100 HIS S 122 ASN ** S 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 225 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 472 HIS P 15 GLN P 183 GLN ** P 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 246 GLN P 275 ASN ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 336 HIS ** P 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 394 ASN ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 440 HIS Q 54 GLN Q 87 GLN Q 159 ASN Q 186 HIS Q 280 ASN Q 372 GLN R 81 HIS R 149 ASN R 217 HIS ** R 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 374 ASN R 401 HIS ** U 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 30 ASN U 70 HIS U 173 HIS ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 270 ASN U 302 GLN O 256 ASN ** O 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 374 ASN H 182 ASN H 339 GLN H 392 HIS ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 204 HIS ** I 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 266 GLN I 352 ASN I 365 HIS K 35 ASN K 37 ASN K 106 ASN ** K 140 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 ASN L 175 GLN L 242 ASN L 393 ASN L 411 ASN M 89 ASN M 328 ASN ** M 412 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 204 HIS J 295 ASN Total number of N/Q/H flips: 157 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6561 moved from start: 0.5137 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.081 112340 Z= 0.368 Angle : 0.910 21.554 151827 Z= 0.492 Chirality : 0.049 0.539 17220 Planarity : 0.007 0.125 19584 Dihedral : 7.771 122.560 15373 Min Nonbonded Distance : 1.803 Molprobity Statistics. All-atom Clashscore : 16.41 Ramachandran Plot: Outliers : 0.31 % Allowed : 3.71 % Favored : 95.98 % Rotamer: Outliers : 0.36 % Allowed : 4.76 % Favored : 94.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.07 (0.06), residues: 13924 helix: 0.24 (0.06), residues: 6674 sheet: -0.48 (0.11), residues: 1957 loop : -2.00 (0.07), residues: 5293 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.004 TRP j 183 HIS 0.020 0.002 HIS N 690 PHE 0.055 0.003 PHE Q 236 TYR 0.040 0.003 TYR 5 179 ARG 0.028 0.001 ARG I 61 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5573 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 5529 time to evaluate : 10.013 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: a 13 ASP cc_start: 0.5877 (p0) cc_final: 0.4860 (p0) REVERT: a 105 ARG cc_start: 0.8282 (tpt90) cc_final: 0.7552 (tpt90) REVERT: a 123 ASN cc_start: 0.7166 (m-40) cc_final: 0.6639 (m110) REVERT: a 124 LEU cc_start: 0.8445 (mt) cc_final: 0.7693 (mt) REVERT: a 141 LEU cc_start: 0.7854 (mt) cc_final: 0.7298 (mt) REVERT: a 229 THR cc_start: 0.8198 (p) cc_final: 0.7666 (p) REVERT: b 32 VAL cc_start: 0.8112 (p) cc_final: 0.7818 (t) REVERT: b 37 ILE cc_start: 0.8014 (mt) cc_final: 0.7707 (tp) REVERT: b 70 ASP cc_start: 0.7561 (m-30) cc_final: 0.7028 (t0) REVERT: b 98 LYS cc_start: 0.7388 (ttpt) cc_final: 0.6177 (tppt) REVERT: b 134 LEU cc_start: 0.7784 (mt) cc_final: 0.7525 (mt) REVERT: b 151 ASP cc_start: 0.6950 (p0) cc_final: 0.6538 (p0) REVERT: b 153 SER cc_start: 0.9283 (m) cc_final: 0.8838 (m) REVERT: b 185 LEU cc_start: 0.7933 (tp) cc_final: 0.7731 (tp) REVERT: b 187 ASP cc_start: 0.6793 (m-30) cc_final: 0.6357 (m-30) REVERT: b 200 VAL cc_start: 0.5910 (p) cc_final: 0.5579 (p) REVERT: b 242 GLU cc_start: 0.7150 (tp30) cc_final: 0.6130 (tp30) REVERT: c 20 TYR cc_start: 0.6943 (m-80) cc_final: 0.6100 (m-80) REVERT: c 24 TYR cc_start: 0.6102 (m-10) cc_final: 0.5451 (m-10) REVERT: c 38 ILE cc_start: 0.8464 (tp) cc_final: 0.7108 (tp) REVERT: c 39 MET cc_start: 0.8075 (tmm) cc_final: 0.7700 (tmm) REVERT: c 99 LEU cc_start: 0.7911 (tp) cc_final: 0.6890 (tp) REVERT: c 144 TYR cc_start: 0.7298 (m-10) cc_final: 0.6790 (m-10) REVERT: c 180 TYR cc_start: 0.6440 (t80) cc_final: 0.6015 (t80) REVERT: c 192 LEU cc_start: 0.8862 (tt) cc_final: 0.7841 (mt) REVERT: d 86 ILE cc_start: 0.8603 (OUTLIER) cc_final: 0.7624 (mp) REVERT: d 118 GLN cc_start: 0.8307 (tt0) cc_final: 0.7935 (tt0) REVERT: d 119 ARG cc_start: 0.7338 (ttp-110) cc_final: 0.6800 (ttp-110) REVERT: d 187 THR cc_start: 0.2978 (t) cc_final: 0.2240 (t) REVERT: d 218 ASP cc_start: 0.8321 (p0) cc_final: 0.7702 (p0) REVERT: e 21 LEU cc_start: 0.5011 (mm) cc_final: 0.4064 (mm) REVERT: e 57 PRO cc_start: 0.7246 (Cg_endo) cc_final: 0.6348 (Cg_exo) REVERT: e 100 ASN cc_start: 0.9040 (m-40) cc_final: 0.8776 (t0) REVERT: e 104 ASP cc_start: 0.6532 (m-30) cc_final: 0.5894 (m-30) REVERT: e 114 GLN cc_start: 0.8241 (tt0) cc_final: 0.7803 (tt0) REVERT: e 122 ARG cc_start: 0.7980 (mmm-85) cc_final: 0.7125 (ttm170) REVERT: e 140 VAL cc_start: 0.7785 (p) cc_final: 0.7463 (m) REVERT: e 198 LEU cc_start: 0.8458 (mm) cc_final: 0.7887 (mm) REVERT: e 219 LEU cc_start: 0.8336 (mp) cc_final: 0.8130 (mp) REVERT: e 232 ASP cc_start: 0.4161 (m-30) cc_final: 0.3838 (m-30) REVERT: f 21 GLN cc_start: 0.7874 (mm-40) cc_final: 0.7635 (mp10) REVERT: f 39 ARG cc_start: 0.7192 (ptt90) cc_final: 0.6482 (ptm160) REVERT: f 46 LEU cc_start: 0.6169 (pp) cc_final: 0.5947 (pp) REVERT: f 98 VAL cc_start: 0.8464 (t) cc_final: 0.8181 (t) REVERT: f 99 PHE cc_start: 0.8244 (m-80) cc_final: 0.7919 (m-10) REVERT: f 134 ILE cc_start: 0.6575 (mt) cc_final: 0.6118 (mt) REVERT: f 171 TYR cc_start: 0.5766 (t80) cc_final: 0.4924 (t80) REVERT: f 172 LEU cc_start: 0.8533 (mt) cc_final: 0.8025 (mt) REVERT: f 190 ILE cc_start: 0.7616 (mt) cc_final: 0.7216 (mt) REVERT: f 194 VAL cc_start: 0.8831 (t) cc_final: 0.8552 (p) REVERT: g 59 LEU cc_start: 0.7473 (tp) cc_final: 0.7255 (tp) REVERT: g 65 VAL cc_start: 0.7873 (m) cc_final: 0.7532 (p) REVERT: g 88 LEU cc_start: 0.8697 (tp) cc_final: 0.8378 (tp) REVERT: g 102 LEU cc_start: 0.7605 (mt) cc_final: 0.6248 (tp) REVERT: g 143 LYS cc_start: 0.8806 (ptmt) cc_final: 0.8244 (ptpt) REVERT: h 16 THR cc_start: 0.9199 (p) cc_final: 0.8757 (t) REVERT: h 22 ILE cc_start: 0.8536 (mt) cc_final: 0.7706 (mt) REVERT: h 23 LEU cc_start: 0.7226 (mp) cc_final: 0.6872 (mp) REVERT: h 35 ILE cc_start: 0.8339 (mt) cc_final: 0.7965 (mt) REVERT: h 64 ILE cc_start: 0.9375 (mt) cc_final: 0.9065 (mt) REVERT: h 73 GLU cc_start: 0.8017 (tp30) cc_final: 0.7395 (tp30) REVERT: h 108 VAL cc_start: 0.8255 (t) cc_final: 0.7911 (t) REVERT: h 119 VAL cc_start: 0.9268 (t) cc_final: 0.9063 (t) REVERT: h 122 ILE cc_start: 0.8577 (mm) cc_final: 0.8248 (mm) REVERT: h 149 LYS cc_start: 0.8900 (mmtt) cc_final: 0.8656 (tptt) REVERT: h 151 PHE cc_start: 0.8518 (t80) cc_final: 0.8294 (t80) REVERT: h 157 LYS cc_start: 0.8695 (tptm) cc_final: 0.8387 (tppp) REVERT: h 162 ASP cc_start: 0.8272 (m-30) cc_final: 0.7990 (m-30) REVERT: h 164 ILE cc_start: 0.9243 (mt) cc_final: 0.8847 (mt) REVERT: h 165 LYS cc_start: 0.9091 (ttpp) cc_final: 0.8671 (ttmm) REVERT: h 168 LEU cc_start: 0.8928 (mt) cc_final: 0.8557 (mt) REVERT: h 201 GLU cc_start: 0.7925 (pt0) cc_final: 0.7704 (pt0) REVERT: i 35 VAL cc_start: 0.8825 (t) cc_final: 0.8527 (t) REVERT: i 71 TRP cc_start: 0.7335 (m100) cc_final: 0.7057 (m100) REVERT: i 88 ILE cc_start: 0.7550 (tp) cc_final: 0.7005 (mt) REVERT: i 109 LEU cc_start: 0.8344 (tp) cc_final: 0.7981 (tp) REVERT: i 110 GLN cc_start: 0.7477 (mm110) cc_final: 0.7176 (mm110) REVERT: i 113 LYS cc_start: 0.7883 (ttmt) cc_final: 0.7371 (ttmt) REVERT: i 114 GLN cc_start: 0.8325 (mp-120) cc_final: 0.7635 (mm-40) REVERT: i 118 LYS cc_start: 0.8326 (ttmt) cc_final: 0.8101 (ttpt) REVERT: i 120 GLN cc_start: 0.8397 (mt0) cc_final: 0.8093 (mt0) REVERT: i 161 LEU cc_start: 0.9294 (mp) cc_final: 0.9068 (mp) REVERT: i 183 LEU cc_start: 0.8600 (tp) cc_final: 0.8194 (tp) REVERT: i 226 GLU cc_start: 0.7655 (pm20) cc_final: 0.7141 (pm20) REVERT: j 63 LEU cc_start: 0.9122 (mt) cc_final: 0.8677 (mt) REVERT: j 67 PHE cc_start: 0.8320 (m-80) cc_final: 0.7657 (m-80) REVERT: j 89 GLN cc_start: 0.8496 (mm110) cc_final: 0.7714 (mm110) REVERT: j 96 TYR cc_start: 0.8426 (t80) cc_final: 0.8051 (t80) REVERT: j 109 VAL cc_start: 0.8599 (t) cc_final: 0.8322 (t) REVERT: j 112 ILE cc_start: 0.7891 (mm) cc_final: 0.7395 (tp) REVERT: j 124 PHE cc_start: 0.7825 (m-80) cc_final: 0.7478 (m-80) REVERT: j 144 ASP cc_start: 0.7642 (p0) cc_final: 0.6582 (p0) REVERT: j 167 ILE cc_start: 0.8949 (tt) cc_final: 0.8703 (tt) REVERT: k 7 ILE cc_start: 0.8492 (tt) cc_final: 0.8274 (mm) REVERT: k 8 ARG cc_start: 0.7122 (ttm110) cc_final: 0.6534 (ttp80) REVERT: k 19 LYS cc_start: 0.8627 (mtmt) cc_final: 0.8360 (mtmm) REVERT: k 34 LYS cc_start: 0.8799 (mttp) cc_final: 0.8327 (mttt) REVERT: k 44 MET cc_start: 0.3724 (ttp) cc_final: 0.2892 (ttp) REVERT: k 46 PHE cc_start: 0.8251 (p90) cc_final: 0.7505 (p90) REVERT: k 53 THR cc_start: 0.8377 (p) cc_final: 0.7407 (p) REVERT: k 54 VAL cc_start: 0.9321 (t) cc_final: 0.8983 (t) REVERT: k 60 ILE cc_start: 0.9285 (mm) cc_final: 0.8724 (mm) REVERT: k 63 ASN cc_start: 0.8983 (m-40) cc_final: 0.8549 (m110) REVERT: k 68 SER cc_start: 0.9027 (m) cc_final: 0.8716 (t) REVERT: k 80 VAL cc_start: 0.9271 (t) cc_final: 0.9034 (t) REVERT: k 85 ARG cc_start: 0.8947 (ttp80) cc_final: 0.8627 (ttp80) REVERT: k 86 GLN cc_start: 0.8285 (mt0) cc_final: 0.7951 (mt0) REVERT: k 93 ARG cc_start: 0.8521 (mmm-85) cc_final: 0.8114 (mmp80) REVERT: k 126 VAL cc_start: 0.7953 (m) cc_final: 0.7530 (m) REVERT: k 140 THR cc_start: 0.8889 (p) cc_final: 0.8615 (p) REVERT: k 161 LEU cc_start: 0.8731 (tp) cc_final: 0.8423 (tp) REVERT: k 168 LEU cc_start: 0.8882 (mt) cc_final: 0.8438 (mt) REVERT: l 105 THR cc_start: 0.8325 (m) cc_final: 0.7848 (m) REVERT: l 128 GLN cc_start: 0.6171 (pp30) cc_final: 0.5816 (pp30) REVERT: l 129 PHE cc_start: 0.7848 (t80) cc_final: 0.7590 (t80) REVERT: l 166 LYS cc_start: 0.8776 (ttpt) cc_final: 0.8570 (ptmm) REVERT: l 186 THR cc_start: 0.7088 (m) cc_final: 0.6254 (m) REVERT: l 202 PHE cc_start: 0.8631 (m-10) cc_final: 0.7953 (m-80) REVERT: l 210 PHE cc_start: 0.7810 (m-80) cc_final: 0.7596 (m-10) REVERT: l 241 HIS cc_start: 0.8243 (t-90) cc_final: 0.7861 (t-90) REVERT: l 255 VAL cc_start: 0.8735 (t) cc_final: 0.8519 (t) REVERT: l 276 LYS cc_start: 0.8458 (tmtt) cc_final: 0.8129 (tmtt) REVERT: m 43 ILE cc_start: 0.8360 (mt) cc_final: 0.8072 (mt) REVERT: m 65 PHE cc_start: 0.8505 (t80) cc_final: 0.8124 (t80) REVERT: m 76 PHE cc_start: 0.7923 (t80) cc_final: 0.7463 (t80) REVERT: m 106 TYR cc_start: 0.7689 (t80) cc_final: 0.7047 (t80) REVERT: m 154 ILE cc_start: 0.9198 (mt) cc_final: 0.8962 (mt) REVERT: m 161 GLN cc_start: 0.7776 (mm-40) cc_final: 0.6571 (mm-40) REVERT: m 191 LEU cc_start: 0.8981 (tp) cc_final: 0.8621 (tp) REVERT: m 198 SER cc_start: 0.9457 (m) cc_final: 0.8845 (m) REVERT: m 200 THR cc_start: 0.9413 (t) cc_final: 0.9128 (m) REVERT: m 227 LEU cc_start: 0.8571 (mm) cc_final: 0.8347 (mm) REVERT: n 42 THR cc_start: 0.9082 (m) cc_final: 0.8737 (p) REVERT: n 45 ILE cc_start: 0.7921 (pt) cc_final: 0.6941 (pt) REVERT: n 55 ILE cc_start: 0.7856 (tt) cc_final: 0.7547 (tt) REVERT: n 59 ASN cc_start: 0.7974 (m-40) cc_final: 0.7719 (m-40) REVERT: n 76 ILE cc_start: 0.7741 (mm) cc_final: 0.7245 (mm) REVERT: n 81 ASN cc_start: 0.8276 (p0) cc_final: 0.7280 (t0) REVERT: n 82 THR cc_start: 0.8738 (m) cc_final: 0.8536 (p) REVERT: n 86 ILE cc_start: 0.9029 (mm) cc_final: 0.8421 (mm) REVERT: n 94 GLN cc_start: 0.8774 (mp-120) cc_final: 0.8287 (mm-40) REVERT: n 103 LEU cc_start: 0.8608 (tp) cc_final: 0.8261 (tp) REVERT: n 104 VAL cc_start: 0.9227 (t) cc_final: 0.8998 (t) REVERT: n 126 PHE cc_start: 0.9029 (t80) cc_final: 0.7282 (t80) REVERT: n 131 THR cc_start: 0.9411 (p) cc_final: 0.8993 (p) REVERT: n 135 GLN cc_start: 0.8728 (pt0) cc_final: 0.8507 (tm-30) REVERT: n 139 LYS cc_start: 0.8735 (tptt) cc_final: 0.8397 (tptm) REVERT: n 152 VAL cc_start: 0.6817 (m) cc_final: 0.5897 (m) REVERT: n 160 LEU cc_start: 0.7902 (tp) cc_final: 0.7663 (tp) REVERT: n 188 LEU cc_start: 0.8783 (mt) cc_final: 0.8235 (mt) REVERT: n 203 VAL cc_start: 0.8555 (p) cc_final: 0.8056 (p) REVERT: n 210 ILE cc_start: 0.9348 (mm) cc_final: 0.8644 (mm) REVERT: n 215 ARG cc_start: 0.8294 (mtp85) cc_final: 0.7958 (mtp85) REVERT: n 246 GLN cc_start: 0.7199 (mm-40) cc_final: 0.6496 (mm110) REVERT: A 27 GLN cc_start: 0.9014 (tt0) cc_final: 0.8237 (tt0) REVERT: A 57 LYS cc_start: 0.7752 (ttmt) cc_final: 0.7468 (ttmt) REVERT: A 83 VAL cc_start: 0.9153 (t) cc_final: 0.8719 (p) REVERT: A 96 ARG cc_start: 0.8005 (mtp180) cc_final: 0.6842 (tpp80) REVERT: A 98 LYS cc_start: 0.9473 (mttt) cc_final: 0.9052 (mttt) REVERT: A 104 PHE cc_start: 0.7847 (t80) cc_final: 0.6733 (t80) REVERT: A 117 LEU cc_start: 0.9158 (tp) cc_final: 0.8868 (tp) REVERT: A 124 LEU cc_start: 0.9024 (tp) cc_final: 0.8796 (tp) REVERT: A 141 LEU cc_start: 0.8753 (mt) cc_final: 0.8499 (mt) REVERT: A 158 ASP cc_start: 0.8153 (m-30) cc_final: 0.7951 (m-30) REVERT: A 188 LYS cc_start: 0.9117 (ttpp) cc_final: 0.8890 (ttmm) REVERT: A 197 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7414 (mm-30) REVERT: A 201 LYS cc_start: 0.8393 (mmtt) cc_final: 0.8087 (mmtm) REVERT: A 210 MET cc_start: 0.8545 (tpt) cc_final: 0.8165 (tpt) REVERT: A 211 ILE cc_start: 0.8565 (mt) cc_final: 0.8334 (mt) REVERT: A 242 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8372 (mm-30) REVERT: B 18 LEU cc_start: 0.8089 (mt) cc_final: 0.7781 (mt) REVERT: B 20 GLN cc_start: 0.8841 (mm-40) cc_final: 0.8640 (mp10) REVERT: B 21 ILE cc_start: 0.8921 (mt) cc_final: 0.8531 (tt) REVERT: B 75 TYR cc_start: 0.8306 (p90) cc_final: 0.7994 (p90) REVERT: B 85 LEU cc_start: 0.9251 (tp) cc_final: 0.8936 (tp) REVERT: B 98 LYS cc_start: 0.8928 (tttt) cc_final: 0.8667 (tptm) REVERT: B 110 LEU cc_start: 0.9179 (tp) cc_final: 0.8897 (tp) REVERT: B 145 PHE cc_start: 0.8573 (m-80) cc_final: 0.8243 (m-10) REVERT: B 152 PRO cc_start: 0.9194 (Cg_endo) cc_final: 0.8949 (Cg_exo) REVERT: B 172 LYS cc_start: 0.9024 (mmmt) cc_final: 0.8497 (mmmt) REVERT: B 176 GLU cc_start: 0.6790 (mm-30) cc_final: 0.6212 (mm-30) REVERT: B 230 ASP cc_start: 0.8439 (p0) cc_final: 0.8121 (p0) REVERT: B 238 LEU cc_start: 0.9134 (mp) cc_final: 0.8875 (mp) REVERT: C 31 HIS cc_start: 0.7957 (m-70) cc_final: 0.7413 (m-70) REVERT: C 56 LEU cc_start: 0.8936 (mt) cc_final: 0.8351 (mt) REVERT: C 57 LEU cc_start: 0.9087 (tp) cc_final: 0.8886 (tp) REVERT: C 66 LEU cc_start: 0.8538 (tt) cc_final: 0.8072 (tt) REVERT: C 96 GLN cc_start: 0.9251 (mm-40) cc_final: 0.8821 (mm-40) REVERT: C 106 ILE cc_start: 0.9317 (tt) cc_final: 0.9003 (tt) REVERT: C 111 LEU cc_start: 0.9351 (tp) cc_final: 0.9148 (tp) REVERT: C 124 GLN cc_start: 0.7862 (mm-40) cc_final: 0.7592 (mm-40) REVERT: C 137 TYR cc_start: 0.7912 (m-80) cc_final: 0.7045 (m-10) REVERT: C 183 ASP cc_start: 0.8723 (p0) cc_final: 0.8434 (p0) REVERT: C 187 ASP cc_start: 0.8426 (OUTLIER) cc_final: 0.7678 (t0) REVERT: C 213 PHE cc_start: 0.7877 (m-80) cc_final: 0.7501 (m-80) REVERT: D 48 ARG cc_start: 0.6283 (ttt180) cc_final: 0.6067 (ttt180) REVERT: D 63 LYS cc_start: 0.7441 (mmpt) cc_final: 0.7056 (mmpt) REVERT: D 84 ILE cc_start: 0.8876 (pt) cc_final: 0.8488 (pt) REVERT: D 96 HIS cc_start: 0.8334 (t-90) cc_final: 0.7898 (t-170) REVERT: D 145 PRO cc_start: 0.9339 (Cg_endo) cc_final: 0.8944 (Cg_exo) REVERT: D 158 SER cc_start: 0.8351 (m) cc_final: 0.6795 (p) REVERT: D 163 THR cc_start: 0.9173 (p) cc_final: 0.8822 (p) REVERT: D 164 ILE cc_start: 0.9239 (pt) cc_final: 0.8843 (pt) REVERT: D 167 ASN cc_start: 0.6906 (p0) cc_final: 0.6619 (p0) REVERT: D 171 VAL cc_start: 0.8655 (t) cc_final: 0.8293 (p) REVERT: D 234 THR cc_start: 0.8456 (m) cc_final: 0.8211 (m) REVERT: E 65 GLU cc_start: 0.5658 (mt-10) cc_final: 0.5301 (mt-10) REVERT: E 102 TYR cc_start: 0.8080 (m-80) cc_final: 0.7516 (m-80) REVERT: E 116 VAL cc_start: 0.9100 (t) cc_final: 0.8719 (t) REVERT: E 143 LEU cc_start: 0.8466 (mt) cc_final: 0.8202 (mt) REVERT: E 156 PHE cc_start: 0.8197 (m-80) cc_final: 0.7705 (m-80) REVERT: E 167 TYR cc_start: 0.7677 (m-80) cc_final: 0.6527 (m-80) REVERT: E 170 LYS cc_start: 0.8786 (tptt) cc_final: 0.8522 (tptm) REVERT: E 172 ILE cc_start: 0.8810 (pt) cc_final: 0.8548 (pt) REVERT: E 180 GLN cc_start: 0.7396 (tp-100) cc_final: 0.6145 (tp-100) REVERT: E 184 LEU cc_start: 0.8958 (mt) cc_final: 0.7767 (mt) REVERT: E 193 LEU cc_start: 0.8835 (tp) cc_final: 0.8486 (mt) REVERT: E 236 THR cc_start: 0.9068 (m) cc_final: 0.8773 (p) REVERT: F 21 GLN cc_start: 0.8766 (mm-40) cc_final: 0.8475 (mp10) REVERT: F 66 CYS cc_start: 0.8878 (t) cc_final: 0.7854 (t) REVERT: F 74 LEU cc_start: 0.9187 (pp) cc_final: 0.8821 (pp) REVERT: F 87 TYR cc_start: 0.9056 (t80) cc_final: 0.8785 (t80) REVERT: F 88 LEU cc_start: 0.8742 (tp) cc_final: 0.8376 (tp) REVERT: F 91 GLN cc_start: 0.8052 (mm110) cc_final: 0.7836 (mm110) REVERT: F 100 ASN cc_start: 0.7579 (t0) cc_final: 0.7192 (t0) REVERT: F 132 LEU cc_start: 0.8930 (mt) cc_final: 0.8661 (mt) REVERT: F 133 LEU cc_start: 0.8655 (mt) cc_final: 0.8090 (mt) REVERT: F 148 GLN cc_start: 0.8643 (mp10) cc_final: 0.8017 (mp10) REVERT: F 156 LEU cc_start: 0.8598 (mt) cc_final: 0.7923 (mt) REVERT: F 172 LEU cc_start: 0.9276 (mm) cc_final: 0.8512 (mm) REVERT: F 173 GLU cc_start: 0.6512 (mm-30) cc_final: 0.5728 (mm-30) REVERT: F 201 LEU cc_start: 0.9163 (mp) cc_final: 0.8834 (mp) REVERT: G 12 ASN cc_start: 0.8584 (p0) cc_final: 0.8240 (p0) REVERT: G 31 VAL cc_start: 0.9549 (t) cc_final: 0.9327 (t) REVERT: G 81 LEU cc_start: 0.8286 (mp) cc_final: 0.8071 (mm) REVERT: G 119 TYR cc_start: 0.9378 (t80) cc_final: 0.9014 (t80) REVERT: G 137 ILE cc_start: 0.9267 (mt) cc_final: 0.8778 (mt) REVERT: G 180 VAL cc_start: 0.8780 (t) cc_final: 0.7190 (t) REVERT: G 212 PHE cc_start: 0.6931 (p90) cc_final: 0.6186 (p90) REVERT: 1 23 LEU cc_start: 0.8811 (mp) cc_final: 0.8359 (mp) REVERT: 1 35 ILE cc_start: 0.8008 (mp) cc_final: 0.5370 (mt) REVERT: 1 77 SER cc_start: 0.9601 (m) cc_final: 0.9008 (m) REVERT: 1 98 ASN cc_start: 0.7986 (m-40) cc_final: 0.7605 (m-40) REVERT: 1 108 VAL cc_start: 0.9409 (t) cc_final: 0.9102 (t) REVERT: 1 155 MET cc_start: 0.8142 (mmt) cc_final: 0.7466 (mmm) REVERT: 1 182 ILE cc_start: 0.9171 (mm) cc_final: 0.8896 (mm) REVERT: 1 186 VAL cc_start: 0.8217 (t) cc_final: 0.7971 (t) REVERT: 2 58 LYS cc_start: 0.7678 (mtmm) cc_final: 0.5850 (mtmm) REVERT: 2 87 LEU cc_start: 0.8108 (tt) cc_final: 0.7818 (tt) REVERT: 2 93 GLU cc_start: 0.7938 (tp30) cc_final: 0.7329 (tp30) REVERT: 2 97 LEU cc_start: 0.9321 (mt) cc_final: 0.9035 (mp) REVERT: 2 100 SER cc_start: 0.9605 (m) cc_final: 0.9282 (p) REVERT: 2 105 VAL cc_start: 0.9526 (t) cc_final: 0.9279 (t) REVERT: 2 120 GLN cc_start: 0.8854 (mm110) cc_final: 0.8281 (tp-100) REVERT: 2 135 THR cc_start: 0.8789 (m) cc_final: 0.8491 (m) REVERT: 2 170 HIS cc_start: 0.8056 (m-70) cc_final: 0.7639 (m-70) REVERT: 2 177 LYS cc_start: 0.8954 (tmmt) cc_final: 0.8640 (ptmm) REVERT: 2 179 GLU cc_start: 0.8008 (mp0) cc_final: 0.7563 (mp0) REVERT: 2 192 ILE cc_start: 0.9473 (mt) cc_final: 0.8875 (mm) REVERT: 2 207 MET cc_start: 0.5214 (ttt) cc_final: 0.4831 (ttt) REVERT: 2 208 GLU cc_start: 0.7020 (mt-10) cc_final: 0.6604 (mt-10) REVERT: 2 243 LYS cc_start: 0.6932 (mtpt) cc_final: 0.6474 (mtpt) REVERT: 3 6 SER cc_start: 0.9467 (p) cc_final: 0.9040 (m) REVERT: 3 25 CYS cc_start: 0.6628 (p) cc_final: 0.5934 (p) REVERT: 3 34 LEU cc_start: 0.8814 (tp) cc_final: 0.8538 (tp) REVERT: 3 42 LYS cc_start: 0.8635 (mmtm) cc_final: 0.7851 (mmtt) REVERT: 3 74 TYR cc_start: 0.8626 (t80) cc_final: 0.8078 (t80) REVERT: 3 77 LYS cc_start: 0.8810 (ttmt) cc_final: 0.8454 (ttmm) REVERT: 3 83 GLU cc_start: 0.8427 (tp30) cc_final: 0.8160 (tp30) REVERT: 3 96 TYR cc_start: 0.8713 (t80) cc_final: 0.7664 (t80) REVERT: 3 116 SER cc_start: 0.8779 (m) cc_final: 0.8537 (p) REVERT: 3 166 THR cc_start: 0.8191 (m) cc_final: 0.7830 (m) REVERT: 3 172 LEU cc_start: 0.8779 (mt) cc_final: 0.8374 (mt) REVERT: 4 38 LEU cc_start: 0.9180 (mt) cc_final: 0.8963 (mt) REVERT: 4 42 THR cc_start: 0.9388 (m) cc_final: 0.8887 (p) REVERT: 4 61 GLN cc_start: 0.8299 (tp40) cc_final: 0.8083 (tp40) REVERT: 4 63 ASN cc_start: 0.9083 (m-40) cc_final: 0.8133 (t0) REVERT: 4 78 GLN cc_start: 0.7611 (tm-30) cc_final: 0.7243 (tm-30) REVERT: 4 80 VAL cc_start: 0.9195 (t) cc_final: 0.8980 (m) REVERT: 4 85 ARG cc_start: 0.9130 (ttp80) cc_final: 0.8419 (ttp80) REVERT: 4 112 ASN cc_start: 0.8256 (m-40) cc_final: 0.7446 (p0) REVERT: 4 116 LEU cc_start: 0.8112 (tp) cc_final: 0.7729 (tp) REVERT: 5 91 VAL cc_start: 0.7928 (m) cc_final: 0.7375 (m) REVERT: 5 108 LYS cc_start: 0.8568 (mttp) cc_final: 0.8225 (mmtp) REVERT: 5 110 ILE cc_start: 0.8366 (mm) cc_final: 0.7681 (mm) REVERT: 5 111 GLU cc_start: 0.7791 (tp30) cc_final: 0.7513 (mm-30) REVERT: 5 113 ASN cc_start: 0.8668 (p0) cc_final: 0.8333 (p0) REVERT: 5 116 LEU cc_start: 0.8614 (mt) cc_final: 0.8308 (mt) REVERT: 5 130 TRP cc_start: 0.9078 (m100) cc_final: 0.8647 (m100) REVERT: 5 156 LYS cc_start: 0.8826 (tttp) cc_final: 0.8463 (tttp) REVERT: 5 163 TYR cc_start: 0.8557 (t80) cc_final: 0.8331 (t80) REVERT: 5 164 GLN cc_start: 0.9411 (tt0) cc_final: 0.9127 (tt0) REVERT: 5 177 CYS cc_start: 0.7494 (m) cc_final: 0.6963 (m) REVERT: 5 191 ASP cc_start: 0.8062 (t70) cc_final: 0.7754 (p0) REVERT: 5 271 LEU cc_start: 0.8449 (tp) cc_final: 0.7996 (tp) REVERT: 5 279 GLU cc_start: 0.7500 (mt-10) cc_final: 0.6483 (mt-10) REVERT: 6 27 ASP cc_start: 0.6427 (p0) cc_final: 0.6125 (p0) REVERT: 6 31 LEU cc_start: 0.8954 (tt) cc_final: 0.8634 (tt) REVERT: 6 37 ASN cc_start: 0.8566 (t0) cc_final: 0.8345 (t0) REVERT: 6 41 TYR cc_start: 0.8066 (m-80) cc_final: 0.7748 (m-10) REVERT: 6 44 ASN cc_start: 0.8681 (m110) cc_final: 0.7692 (m-40) REVERT: 6 50 LYS cc_start: 0.7755 (tptp) cc_final: 0.7393 (tptp) REVERT: 6 85 PHE cc_start: 0.9094 (m-10) cc_final: 0.8690 (m-10) REVERT: 6 88 ASN cc_start: 0.8980 (p0) cc_final: 0.8493 (p0) REVERT: 6 102 GLN cc_start: 0.8511 (tp40) cc_final: 0.7498 (tm-30) REVERT: 6 125 ASP cc_start: 0.8350 (m-30) cc_final: 0.7967 (m-30) REVERT: 6 161 GLN cc_start: 0.8104 (mm-40) cc_final: 0.7143 (mm110) REVERT: 6 163 ASN cc_start: 0.7374 (t0) cc_final: 0.7122 (t0) REVERT: 6 180 LEU cc_start: 0.7330 (pp) cc_final: 0.7081 (pp) REVERT: 6 190 LYS cc_start: 0.8641 (mtmt) cc_final: 0.8286 (mttm) REVERT: 6 205 GLN cc_start: 0.8721 (mt0) cc_final: 0.8432 (mt0) REVERT: 6 206 VAL cc_start: 0.8248 (t) cc_final: 0.7964 (t) REVERT: 6 210 LEU cc_start: 0.8011 (tp) cc_final: 0.7420 (tp) REVERT: 6 214 ILE cc_start: 0.8467 (mp) cc_final: 0.7979 (mp) REVERT: 6 215 VAL cc_start: 0.9230 (t) cc_final: 0.8956 (t) REVERT: 7 50 ASP cc_start: 0.6513 (p0) cc_final: 0.5476 (p0) REVERT: 7 54 ILE cc_start: 0.8571 (tt) cc_final: 0.8238 (tt) REVERT: 7 75 LEU cc_start: 0.9012 (mt) cc_final: 0.8639 (mt) REVERT: 7 90 ILE cc_start: 0.8510 (mp) cc_final: 0.8187 (mp) REVERT: 7 91 SER cc_start: 0.8900 (m) cc_final: 0.8568 (p) REVERT: 7 128 TYR cc_start: 0.8801 (t80) cc_final: 0.8420 (t80) REVERT: 7 148 ILE cc_start: 0.8713 (mt) cc_final: 0.8454 (mt) REVERT: 7 154 SER cc_start: 0.8379 (m) cc_final: 0.8086 (t) REVERT: 7 185 ASN cc_start: 0.8842 (t0) cc_final: 0.8526 (t0) REVERT: 7 196 SER cc_start: 0.9066 (m) cc_final: 0.8657 (p) REVERT: 7 201 THR cc_start: 0.8960 (t) cc_final: 0.8641 (m) REVERT: 7 208 GLU cc_start: 0.7588 (tm-30) cc_final: 0.6457 (tm-30) REVERT: 7 210 ILE cc_start: 0.9607 (mm) cc_final: 0.8421 (mm) REVERT: 7 223 ARG cc_start: 0.8654 (mmt180) cc_final: 0.8413 (mmt180) REVERT: 7 241 PHE cc_start: 0.7900 (t80) cc_final: 0.7612 (t80) REVERT: 7 253 ASP cc_start: 0.6565 (p0) cc_final: 0.5984 (p0) REVERT: W 29 GLN cc_start: 0.8668 (OUTLIER) cc_final: 0.7853 (mm-40) REVERT: W 85 LEU cc_start: 0.7668 (tp) cc_final: 0.7386 (tp) REVERT: W 126 ILE cc_start: 0.9071 (mt) cc_final: 0.7689 (pt) REVERT: W 137 VAL cc_start: 0.6766 (t) cc_final: 0.6550 (t) REVERT: V 29 ILE cc_start: 0.9084 (mt) cc_final: 0.8752 (mt) REVERT: V 35 LEU cc_start: 0.8936 (mp) cc_final: 0.8339 (mp) REVERT: V 39 LYS cc_start: 0.9174 (tttm) cc_final: 0.8565 (tppt) REVERT: V 57 PHE cc_start: 0.5978 (t80) cc_final: 0.5762 (t80) REVERT: V 94 MET cc_start: 0.8129 (mmp) cc_final: 0.7521 (mmm) REVERT: V 126 GLN cc_start: 0.8250 (tp40) cc_final: 0.7033 (tp-100) REVERT: V 130 GLU cc_start: 0.7827 (tp30) cc_final: 0.7532 (tp30) REVERT: V 154 ASP cc_start: 0.7732 (p0) cc_final: 0.7522 (p0) REVERT: V 158 LEU cc_start: 0.8779 (mm) cc_final: 0.7953 (mm) REVERT: V 202 ASP cc_start: 0.4942 (m-30) cc_final: 0.4237 (m-30) REVERT: V 203 TYR cc_start: 0.8876 (m-80) cc_final: 0.8011 (m-80) REVERT: V 210 THR cc_start: 0.8674 (p) cc_final: 0.8401 (p) REVERT: V 236 SER cc_start: 0.9472 (m) cc_final: 0.9119 (p) REVERT: V 238 LEU cc_start: 0.8955 (tp) cc_final: 0.8719 (tp) REVERT: V 278 LYS cc_start: 0.8581 (tppt) cc_final: 0.7946 (tppt) REVERT: V 287 THR cc_start: 0.8924 (m) cc_final: 0.8121 (m) REVERT: V 290 ASN cc_start: 0.8700 (t0) cc_final: 0.8218 (t0) REVERT: V 306 LYS cc_start: 0.7246 (tptm) cc_final: 0.6937 (tptt) REVERT: T 7 LEU cc_start: 0.2763 (mp) cc_final: 0.2200 (mp) REVERT: T 150 ARG cc_start: 0.7307 (tpp-160) cc_final: 0.6292 (mtm110) REVERT: T 266 TYR cc_start: 0.8175 (m-10) cc_final: 0.7849 (m-80) REVERT: Z 124 MET cc_start: 0.2121 (mmm) cc_final: 0.1511 (mmp) REVERT: Z 221 VAL cc_start: 0.7579 (t) cc_final: 0.7225 (m) REVERT: Z 246 CYS cc_start: 0.6172 (p) cc_final: 0.5073 (t) REVERT: Z 249 MET cc_start: -0.0912 (mmt) cc_final: -0.1319 (ptp) REVERT: Z 252 CYS cc_start: 0.5716 (t) cc_final: 0.5297 (t) REVERT: Z 724 GLU cc_start: 0.6400 (tt0) cc_final: 0.5877 (pp20) REVERT: Z 756 MET cc_start: 0.5801 (mtm) cc_final: 0.5272 (mtm) REVERT: Z 775 MET cc_start: 0.2639 (ttp) cc_final: 0.2357 (ttp) REVERT: Z 790 MET cc_start: 0.5708 (mpp) cc_final: 0.5291 (mtt) REVERT: Z 837 TYR cc_start: -0.1137 (m-80) cc_final: -0.1485 (m-80) REVERT: N 10 LEU cc_start: 0.8495 (mt) cc_final: 0.8121 (mt) REVERT: N 71 ASN cc_start: 0.8511 (m-40) cc_final: 0.6815 (t0) REVERT: N 109 TYR cc_start: 0.6505 (t80) cc_final: 0.6247 (t80) REVERT: N 136 ILE cc_start: 0.9019 (mt) cc_final: 0.8785 (mt) REVERT: N 144 CYS cc_start: 0.7568 (m) cc_final: 0.7153 (m) REVERT: N 295 THR cc_start: 0.7669 (p) cc_final: 0.7131 (p) REVERT: N 309 ILE cc_start: 0.8220 (pt) cc_final: 0.7946 (pt) REVERT: N 329 HIS cc_start: 0.6330 (t70) cc_final: 0.5433 (t70) REVERT: N 334 VAL cc_start: 0.9099 (t) cc_final: 0.8240 (t) REVERT: N 339 MET cc_start: 0.6830 (mtp) cc_final: 0.6043 (mtp) REVERT: N 340 HIS cc_start: 0.7871 (m170) cc_final: 0.7093 (m-70) REVERT: N 408 LEU cc_start: 0.8837 (tp) cc_final: 0.8388 (tp) REVERT: N 479 GLU cc_start: 0.6841 (tt0) cc_final: 0.6279 (tt0) REVERT: N 498 ILE cc_start: 0.7714 (mt) cc_final: 0.7330 (tt) REVERT: N 521 LEU cc_start: 0.8914 (mt) cc_final: 0.8508 (mt) REVERT: N 538 LYS cc_start: 0.8308 (mtpp) cc_final: 0.7793 (ttpp) REVERT: N 548 ARG cc_start: 0.8956 (mtm180) cc_final: 0.8420 (ptp-170) REVERT: N 623 PHE cc_start: 0.8742 (m-80) cc_final: 0.8526 (m-80) REVERT: N 638 ILE cc_start: 0.8316 (mt) cc_final: 0.8017 (mt) REVERT: N 660 LEU cc_start: 0.9268 (mt) cc_final: 0.9060 (mt) REVERT: N 672 ASN cc_start: 0.6879 (t0) cc_final: 0.6571 (t0) REVERT: N 683 LEU cc_start: 0.8524 (mt) cc_final: 0.8279 (mt) REVERT: N 705 ILE cc_start: 0.9164 (mt) cc_final: 0.8944 (mt) REVERT: N 731 VAL cc_start: 0.9006 (t) cc_final: 0.8445 (t) REVERT: N 736 PHE cc_start: 0.8740 (t80) cc_final: 0.8270 (t80) REVERT: N 739 PHE cc_start: 0.7188 (p90) cc_final: 0.6640 (p90) REVERT: N 748 PHE cc_start: 0.8095 (m-80) cc_final: 0.7425 (m-80) REVERT: N 884 PHE cc_start: 0.6471 (m-80) cc_final: 0.6089 (m-80) REVERT: N 893 VAL cc_start: 0.7989 (t) cc_final: 0.7740 (p) REVERT: N 907 ASP cc_start: 0.7001 (t0) cc_final: 0.6456 (t0) REVERT: N 923 MET cc_start: 0.5304 (mtp) cc_final: 0.5049 (mmt) REVERT: S 134 ILE cc_start: 0.5933 (mm) cc_final: 0.4955 (mm) REVERT: S 144 LEU cc_start: 0.8635 (mt) cc_final: 0.7907 (mt) REVERT: S 211 ARG cc_start: 0.3860 (tpm170) cc_final: 0.2841 (tpm170) REVERT: S 226 ASP cc_start: 0.6400 (p0) cc_final: 0.6078 (p0) REVERT: S 286 TYR cc_start: 0.6872 (m-10) cc_final: 0.6498 (m-10) REVERT: S 290 ASN cc_start: 0.8370 (t0) cc_final: 0.8058 (t0) REVERT: S 321 GLN cc_start: 0.8739 (mt0) cc_final: 0.7768 (mt0) REVERT: S 367 TYR cc_start: 0.8512 (m-10) cc_final: 0.7332 (m-80) REVERT: S 370 LEU cc_start: 0.7970 (mm) cc_final: 0.7685 (mm) REVERT: S 371 LEU cc_start: 0.8141 (mt) cc_final: 0.7851 (mt) REVERT: S 377 TYR cc_start: 0.6956 (t80) cc_final: 0.6568 (t80) REVERT: S 389 LYS cc_start: 0.8282 (pttt) cc_final: 0.8072 (pttt) REVERT: S 419 VAL cc_start: 0.7818 (p) cc_final: 0.6893 (p) REVERT: S 439 GLU cc_start: 0.7428 (mt-10) cc_final: 0.6510 (tp30) REVERT: S 451 ILE cc_start: 0.7965 (mm) cc_final: 0.7745 (mm) REVERT: S 453 ASP cc_start: 0.7300 (m-30) cc_final: 0.6949 (m-30) REVERT: S 458 GLN cc_start: 0.8391 (mt0) cc_final: 0.7952 (mt0) REVERT: S 460 VAL cc_start: 0.9045 (t) cc_final: 0.8536 (t) REVERT: S 464 ARG cc_start: 0.7658 (mtp-110) cc_final: 0.7025 (ttp80) REVERT: S 465 ILE cc_start: 0.9347 (mt) cc_final: 0.8290 (mm) REVERT: S 469 ASN cc_start: 0.8276 (m-40) cc_final: 0.7974 (m110) REVERT: P 1 MET cc_start: 0.2762 (mmt) cc_final: 0.1675 (mmt) REVERT: P 78 GLN cc_start: 0.8025 (mm-40) cc_final: 0.7797 (mm-40) REVERT: P 101 MET cc_start: 0.8102 (mtp) cc_final: 0.7751 (mtm) REVERT: P 120 GLU cc_start: 0.8252 (tm-30) cc_final: 0.7623 (tm-30) REVERT: P 123 ARG cc_start: 0.7333 (ttp-170) cc_final: 0.6908 (ttp-170) REVERT: P 177 ILE cc_start: 0.9069 (mt) cc_final: 0.8571 (tp) REVERT: P 184 MET cc_start: 0.8023 (mtt) cc_final: 0.7710 (mtt) REVERT: P 224 LEU cc_start: 0.8739 (mt) cc_final: 0.8213 (mt) REVERT: P 225 VAL cc_start: 0.9121 (t) cc_final: 0.8865 (t) REVERT: P 229 LEU cc_start: 0.8920 (mt) cc_final: 0.8442 (mm) REVERT: P 234 TYR cc_start: 0.8267 (m-80) cc_final: 0.7693 (m-10) REVERT: P 260 VAL cc_start: 0.9374 (t) cc_final: 0.8815 (t) REVERT: P 264 ILE cc_start: 0.8816 (mt) cc_final: 0.8230 (mt) REVERT: P 265 VAL cc_start: 0.9311 (m) cc_final: 0.9004 (p) REVERT: P 303 PHE cc_start: 0.8538 (m-80) cc_final: 0.7882 (m-10) REVERT: P 365 LEU cc_start: 0.8797 (tp) cc_final: 0.8461 (tp) REVERT: P 379 TYR cc_start: 0.7544 (m-80) cc_final: 0.7126 (m-80) REVERT: P 402 PHE cc_start: 0.7312 (m-80) cc_final: 0.6983 (m-80) REVERT: P 434 THR cc_start: 0.8657 (p) cc_final: 0.8428 (p) REVERT: Q 86 MET cc_start: 0.4954 (mmm) cc_final: 0.4270 (ppp) REVERT: Q 162 LEU cc_start: 0.6880 (tp) cc_final: 0.6552 (tp) REVERT: Q 174 LEU cc_start: 0.7361 (mt) cc_final: 0.7043 (mt) REVERT: Q 186 HIS cc_start: 0.6820 (t-90) cc_final: 0.6071 (t70) REVERT: Q 191 LEU cc_start: 0.8003 (mt) cc_final: 0.7149 (mt) REVERT: Q 225 LEU cc_start: 0.8993 (tp) cc_final: 0.8162 (tt) REVERT: Q 362 ILE cc_start: 0.8826 (pt) cc_final: 0.8605 (pt) REVERT: Q 366 ILE cc_start: 0.8375 (pt) cc_final: 0.8076 (pt) REVERT: Q 413 LEU cc_start: 0.9015 (mt) cc_final: 0.8610 (mt) REVERT: Q 423 VAL cc_start: 0.8703 (m) cc_final: 0.8388 (p) REVERT: Q 428 GLU cc_start: 0.8504 (tt0) cc_final: 0.7407 (tm-30) REVERT: R 31 PHE cc_start: 0.7249 (t80) cc_final: 0.6974 (t80) REVERT: R 149 ASN cc_start: 0.8140 (m-40) cc_final: 0.5679 (m-40) REVERT: R 206 ARG cc_start: 0.6795 (mtt-85) cc_final: 0.6262 (mtt-85) REVERT: R 216 ILE cc_start: 0.8716 (mt) cc_final: 0.8366 (mt) REVERT: R 219 LEU cc_start: 0.9355 (tp) cc_final: 0.9051 (tp) REVERT: R 224 PHE cc_start: 0.7428 (m-80) cc_final: 0.6662 (m-80) REVERT: R 230 LEU cc_start: 0.8551 (mt) cc_final: 0.7623 (mm) REVERT: R 275 GLU cc_start: 0.7288 (pm20) cc_final: 0.6947 (pm20) REVERT: R 279 LEU cc_start: 0.7667 (tp) cc_final: 0.7214 (tt) REVERT: R 292 LEU cc_start: 0.8902 (tp) cc_final: 0.8109 (tp) REVERT: R 294 ILE cc_start: 0.9262 (mm) cc_final: 0.8701 (tp) REVERT: R 322 LEU cc_start: 0.9106 (mt) cc_final: 0.8780 (mt) REVERT: R 341 LEU cc_start: 0.7475 (tp) cc_final: 0.6158 (tp) REVERT: R 344 SER cc_start: 0.7940 (m) cc_final: 0.7689 (t) REVERT: R 387 ILE cc_start: 0.7315 (pt) cc_final: 0.6071 (mp) REVERT: R 388 VAL cc_start: 0.8633 (t) cc_final: 0.8181 (p) REVERT: R 391 ASN cc_start: 0.8140 (p0) cc_final: 0.7288 (p0) REVERT: R 400 TYR cc_start: 0.7578 (t80) cc_final: 0.7294 (t80) REVERT: R 403 LEU cc_start: 0.9064 (tt) cc_final: 0.8835 (tt) REVERT: U 1 MET cc_start: 0.4775 (tpp) cc_final: 0.3888 (tpp) REVERT: U 6 GLU cc_start: 0.5576 (tt0) cc_final: 0.4892 (tt0) REVERT: U 7 LYS cc_start: 0.7921 (mmtp) cc_final: 0.6935 (mmtp) REVERT: U 14 VAL cc_start: 0.8849 (t) cc_final: 0.8597 (t) REVERT: U 50 ASN cc_start: 0.7476 (t0) cc_final: 0.7115 (m110) REVERT: U 90 ILE cc_start: 0.8287 (pt) cc_final: 0.7818 (pt) REVERT: U 92 TRP cc_start: 0.8300 (p-90) cc_final: 0.7748 (p-90) REVERT: U 93 TYR cc_start: 0.8030 (p90) cc_final: 0.7657 (p90) REVERT: U 106 ILE cc_start: 0.8610 (mt) cc_final: 0.8193 (mt) REVERT: U 112 LYS cc_start: 0.8138 (pttt) cc_final: 0.7691 (pttp) REVERT: U 116 ASN cc_start: 0.7266 (p0) cc_final: 0.6636 (p0) REVERT: U 121 LEU cc_start: 0.8490 (tp) cc_final: 0.8166 (tp) REVERT: U 138 VAL cc_start: 0.7542 (p) cc_final: 0.6949 (p) REVERT: U 157 LEU cc_start: 0.8169 (mm) cc_final: 0.7811 (tp) REVERT: U 160 THR cc_start: 0.6562 (m) cc_final: 0.6289 (m) REVERT: U 167 GLU cc_start: 0.8058 (mt-10) cc_final: 0.6138 (mt-10) REVERT: U 189 ARG cc_start: 0.8369 (mtm-85) cc_final: 0.8155 (ttm110) REVERT: U 190 LEU cc_start: 0.8786 (mp) cc_final: 0.8392 (mp) REVERT: U 201 GLN cc_start: 0.6974 (tt0) cc_final: 0.6350 (tt0) REVERT: U 204 LEU cc_start: 0.8373 (tp) cc_final: 0.8016 (tp) REVERT: U 230 GLN cc_start: 0.8241 (mt0) cc_final: 0.7980 (mt0) REVERT: U 249 VAL cc_start: 0.9389 (t) cc_final: 0.8770 (t) REVERT: U 253 ASP cc_start: 0.8137 (m-30) cc_final: 0.7858 (m-30) REVERT: U 274 MET cc_start: 0.8251 (mtm) cc_final: 0.7906 (mtm) REVERT: O 33 TYR cc_start: 0.4787 (t80) cc_final: 0.4441 (t80) REVERT: O 76 LEU cc_start: 0.7998 (mt) cc_final: 0.7658 (mp) REVERT: O 102 LEU cc_start: 0.6997 (tp) cc_final: 0.5584 (mt) REVERT: O 149 LEU cc_start: 0.8321 (mp) cc_final: 0.8033 (mp) REVERT: O 155 LYS cc_start: 0.8445 (ptpp) cc_final: 0.8090 (ptpt) REVERT: O 169 ASN cc_start: 0.7896 (m-40) cc_final: 0.7520 (m-40) REVERT: O 196 LEU cc_start: 0.8990 (mt) cc_final: 0.8561 (mm) REVERT: O 222 LEU cc_start: 0.7635 (mt) cc_final: 0.7357 (mm) REVERT: O 332 ILE cc_start: 0.8636 (tp) cc_final: 0.7762 (tp) REVERT: O 351 SER cc_start: 0.8232 (m) cc_final: 0.7638 (t) REVERT: O 370 LEU cc_start: 0.8134 (mt) cc_final: 0.7914 (mt) REVERT: O 380 LEU cc_start: 0.9282 (tp) cc_final: 0.9063 (tp) REVERT: H 105 ILE cc_start: 0.7566 (tt) cc_final: 0.7074 (tt) REVERT: H 209 SER cc_start: 0.8061 (m) cc_final: 0.7817 (t) REVERT: H 227 LEU cc_start: 0.7751 (tp) cc_final: 0.7291 (mt) REVERT: H 240 ILE cc_start: 0.7549 (pt) cc_final: 0.7297 (pt) REVERT: H 241 ASP cc_start: 0.7744 (t70) cc_final: 0.7308 (t70) REVERT: H 306 ILE cc_start: 0.8117 (mt) cc_final: 0.7669 (mt) REVERT: H 337 ILE cc_start: 0.8259 (mt) cc_final: 0.7998 (tp) REVERT: H 375 VAL cc_start: 0.8093 (p) cc_final: 0.6982 (p) REVERT: H 383 GLU cc_start: 0.6897 (mp0) cc_final: 0.6576 (mp0) REVERT: H 420 ARG cc_start: 0.6744 (tmm-80) cc_final: 0.6340 (tmm-80) REVERT: H 428 MET cc_start: 0.5423 (tpp) cc_final: 0.4380 (tpp) REVERT: H 429 PHE cc_start: 0.7811 (m-10) cc_final: 0.6803 (m-10) REVERT: H 439 THR cc_start: 0.5119 (p) cc_final: 0.4241 (t) REVERT: H 442 ASP cc_start: 0.7904 (p0) cc_final: 0.6193 (m-30) REVERT: H 443 PHE cc_start: 0.7687 (m-80) cc_final: 0.7172 (m-80) REVERT: H 451 ILE cc_start: 0.9132 (mm) cc_final: 0.8870 (tp) REVERT: H 464 MET cc_start: 0.4418 (mmt) cc_final: 0.3433 (mmt) REVERT: I 57 LEU cc_start: 0.7706 (mt) cc_final: 0.7439 (mt) REVERT: I 60 LEU cc_start: 0.8341 (mt) cc_final: 0.7585 (mt) REVERT: I 94 LYS cc_start: 0.8810 (ptpp) cc_final: 0.7585 (ptmm) REVERT: I 105 SER cc_start: 0.8059 (t) cc_final: 0.7360 (t) REVERT: I 114 ASP cc_start: 0.6140 (t0) cc_final: 0.5791 (p0) REVERT: I 115 ASP cc_start: 0.8263 (p0) cc_final: 0.7704 (p0) REVERT: I 126 PRO cc_start: 0.8784 (Cg_exo) cc_final: 0.8550 (Cg_endo) REVERT: I 217 LYS cc_start: 0.7865 (ptpt) cc_final: 0.7485 (ptpp) REVERT: I 281 ILE cc_start: 0.8297 (mt) cc_final: 0.7890 (mt) REVERT: I 391 ASP cc_start: 0.6487 (t0) cc_final: 0.5404 (t0) REVERT: I 421 GLU cc_start: 0.6233 (tm-30) cc_final: 0.5899 (tm-30) REVERT: I 436 TYR cc_start: 0.7106 (t80) cc_final: 0.6828 (t80) REVERT: K 66 ASP cc_start: 0.6369 (t70) cc_final: 0.6076 (t70) REVERT: K 69 LYS cc_start: 0.8366 (mtmm) cc_final: 0.8067 (tppt) REVERT: K 71 GLU cc_start: 0.6964 (mt-10) cc_final: 0.6211 (mt-10) REVERT: K 75 LEU cc_start: 0.9324 (mt) cc_final: 0.9071 (mt) REVERT: K 134 SER cc_start: 0.7968 (p) cc_final: 0.6932 (p) REVERT: K 139 LEU cc_start: 0.8422 (mm) cc_final: 0.8072 (tp) REVERT: K 142 HIS cc_start: 0.8557 (p90) cc_final: 0.7499 (p90) REVERT: K 146 LEU cc_start: 0.8492 (tt) cc_final: 0.8007 (tt) REVERT: K 150 LEU cc_start: 0.8582 (tp) cc_final: 0.7967 (tp) REVERT: K 219 LYS cc_start: 0.9187 (mtmm) cc_final: 0.8023 (mmtm) REVERT: K 221 MET cc_start: 0.7559 (tpt) cc_final: 0.6891 (tpt) REVERT: K 258 PHE cc_start: 0.8130 (m-80) cc_final: 0.7686 (m-10) REVERT: K 282 PHE cc_start: 0.7452 (t80) cc_final: 0.7032 (t80) REVERT: K 283 ASP cc_start: 0.8368 (t0) cc_final: 0.7782 (t0) REVERT: K 289 ASP cc_start: 0.8042 (m-30) cc_final: 0.7772 (m-30) REVERT: K 299 LEU cc_start: 0.8370 (tp) cc_final: 0.7528 (tp) REVERT: K 300 LEU cc_start: 0.9023 (mt) cc_final: 0.8558 (mt) REVERT: K 387 MET cc_start: 0.8821 (mmm) cc_final: 0.8400 (mmm) REVERT: K 388 GLN cc_start: 0.8915 (mm110) cc_final: 0.8562 (mm110) REVERT: K 389 GLU cc_start: 0.8213 (mt-10) cc_final: 0.6026 (mt-10) REVERT: K 399 ARG cc_start: 0.7008 (mtp-110) cc_final: 0.6170 (mtp-110) REVERT: K 404 GLN cc_start: 0.7553 (tp40) cc_final: 0.7306 (tp-100) REVERT: L 85 GLU cc_start: 0.6598 (pp20) cc_final: 0.5943 (pp20) REVERT: L 91 THR cc_start: 0.8288 (p) cc_final: 0.7992 (t) REVERT: L 140 LEU cc_start: 0.7663 (mt) cc_final: 0.7302 (mt) REVERT: L 198 GLU cc_start: 0.5969 (tm-30) cc_final: 0.5542 (tm-30) REVERT: L 219 LEU cc_start: 0.8545 (tp) cc_final: 0.7982 (tp) REVERT: L 221 TYR cc_start: 0.8983 (p90) cc_final: 0.8753 (p90) REVERT: L 226 THR cc_start: 0.8910 (p) cc_final: 0.8700 (p) REVERT: L 228 LYS cc_start: 0.9288 (mtmm) cc_final: 0.8261 (mttp) REVERT: L 230 LEU cc_start: 0.9366 (tp) cc_final: 0.9141 (tp) REVERT: L 280 MET cc_start: 0.5594 (ptm) cc_final: 0.5042 (ptm) REVERT: L 296 SER cc_start: 0.8144 (p) cc_final: 0.7647 (m) REVERT: L 318 LEU cc_start: 0.9216 (mt) cc_final: 0.8805 (mp) REVERT: L 365 THR cc_start: 0.8521 (p) cc_final: 0.8126 (p) REVERT: L 382 MET cc_start: 0.8194 (mmt) cc_final: 0.7991 (mmm) REVERT: L 387 ASN cc_start: 0.9594 (p0) cc_final: 0.9348 (p0) REVERT: L 400 PHE cc_start: 0.7875 (m-80) cc_final: 0.6720 (m-80) REVERT: L 410 ILE cc_start: 0.8102 (mt) cc_final: 0.7895 (mt) REVERT: L 429 GLU cc_start: 0.6497 (tp30) cc_final: 0.6266 (tp30) REVERT: M 58 MET cc_start: 0.6998 (mtp) cc_final: 0.6715 (mtp) REVERT: M 62 ILE cc_start: 0.8468 (mt) cc_final: 0.8230 (mm) REVERT: M 73 ARG cc_start: 0.7062 (tpp80) cc_final: 0.6436 (mmm160) REVERT: M 78 LEU cc_start: 0.7627 (tp) cc_final: 0.6823 (tp) REVERT: M 85 VAL cc_start: 0.8342 (t) cc_final: 0.7401 (m) REVERT: M 118 VAL cc_start: 0.8521 (t) cc_final: 0.8265 (t) REVERT: M 126 THR cc_start: 0.8655 (p) cc_final: 0.8444 (p) REVERT: M 188 LYS cc_start: 0.8713 (tptt) cc_final: 0.8357 (ptmm) REVERT: M 191 GLU cc_start: 0.6928 (tt0) cc_final: 0.5905 (tt0) REVERT: M 192 GLU cc_start: 0.8212 (mt-10) cc_final: 0.7162 (mt-10) REVERT: M 195 GLU cc_start: 0.7140 (OUTLIER) cc_final: 0.6431 (tt0) REVERT: M 244 LEU cc_start: 0.8300 (mp) cc_final: 0.7902 (mp) REVERT: M 263 VAL cc_start: 0.9616 (t) cc_final: 0.9338 (p) REVERT: M 276 THR cc_start: 0.7171 (m) cc_final: 0.6862 (m) REVERT: M 284 ASP cc_start: 0.8504 (m-30) cc_final: 0.7874 (t0) REVERT: M 289 LYS cc_start: 0.5650 (tmtt) cc_final: 0.5407 (tptt) REVERT: M 310 ASN cc_start: 0.7923 (m-40) cc_final: 0.7615 (m-40) REVERT: M 361 LEU cc_start: 0.9051 (mt) cc_final: 0.8622 (mt) REVERT: M 367 LYS cc_start: 0.8451 (tppt) cc_final: 0.8112 (tppp) REVERT: M 396 VAL cc_start: 0.9363 (t) cc_final: 0.8613 (t) REVERT: M 401 ILE cc_start: 0.8671 (mm) cc_final: 0.8165 (mm) REVERT: M 419 ILE cc_start: 0.7135 (mt) cc_final: 0.6781 (mt) REVERT: J 74 GLU cc_start: 0.6903 (pm20) cc_final: 0.6503 (pm20) REVERT: J 115 LEU cc_start: 0.7368 (pt) cc_final: 0.6758 (pt) REVERT: J 157 ILE cc_start: 0.7549 (mt) cc_final: 0.7280 (mt) REVERT: J 158 LYS cc_start: 0.8522 (ptmt) cc_final: 0.8030 (ptmt) REVERT: J 173 LEU cc_start: 0.8153 (mt) cc_final: 0.7674 (mt) REVERT: J 195 LYS cc_start: 0.7393 (mtpt) cc_final: 0.7082 (mtmt) REVERT: J 327 ILE cc_start: 0.7744 (mt) cc_final: 0.7521 (mt) REVERT: J 328 LEU cc_start: 0.9558 (tp) cc_final: 0.9148 (mt) REVERT: J 368 TYR cc_start: 0.6735 (m-10) cc_final: 0.5269 (m-10) REVERT: J 371 ARG cc_start: 0.6915 (mtm-85) cc_final: 0.6552 (mmm-85) REVERT: J 383 GLU cc_start: 0.8186 (mp0) cc_final: 0.5879 (mm-30) REVERT: J 384 LEU cc_start: 0.8115 (mt) cc_final: 0.7776 (mt) outliers start: 44 outliers final: 13 residues processed: 5552 average time/residue: 0.9508 time to fit residues: 9100.0089 Evaluate side-chains 4368 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 4351 time to evaluate : 8.837 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 696 optimal weight: 5.9990 chunk 389 optimal weight: 9.9990 chunk 1043 optimal weight: 10.0000 chunk 853 optimal weight: 3.9990 chunk 345 optimal weight: 0.9990 chunk 1256 optimal weight: 5.9990 chunk 1357 optimal weight: 2.9990 chunk 1118 optimal weight: 9.9990 chunk 1245 optimal weight: 3.9990 chunk 428 optimal weight: 0.8980 chunk 1007 optimal weight: 0.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- 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 a 176 GLN a 193 HIS ** b 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 94 HIS c 96 GLN ** c 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 227 GLN d 96 HIS ** d 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 178 ASN ** e 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 43 HIS f 93 ASN g 123 HIS g 204 HIS g 228 HIS h 69 GLN h 150 ASN i 114 GLN j 72 ASN ** j 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 208 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 15 HIS ** A 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 149 GLN B 190 HIS ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 156 ASN C 168 ASN ** C 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 79 ASN ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 154 GLN ** E 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 93 ASN ** G 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 223 ASN ** 2 229 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 113 ASN ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 55 GLN ** 4 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 166 GLN 5 128 GLN 5 160 ASN ** 5 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 9 GLN 6 78 ASN 7 182 HIS ** 7 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 38 GLN ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 80 GLN W 184 ASN V 124 ASN ** V 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 301 ASN T 48 ASN ** T 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 ASN T 92 ASN T 238 GLN X 38 ASN ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 379 GLN Z 387 ASN Z 434 GLN Z 435 GLN Z 475 GLN Z 549 ASN ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 763 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 300 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 306 ASN ** N 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 580 ASN ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 100 HIS S 159 ASN S 166 ASN S 202 ASN S 235 ASN P 88 GLN ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 246 GLN ** P 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 413 ASN ** Q 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 178 HIS Q 190 ASN R 217 HIS R 314 ASN ** R 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 26 GLN U 30 ASN U 94 HIS ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 141 ASN O 177 GLN ** O 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 374 ASN H 51 GLN H 95 HIS H 119 ASN ** H 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 387 ASN H 392 HIS H 467 ASN ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 238 ASN I 352 ASN ** I 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 83 GLN ** K 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 140 HIS ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 293 GLN ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 320 GLN L 393 ASN M 253 GLN ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 ASN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 GLN J 204 HIS J 376 HIS Total number of N/Q/H flips: 88 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6609 moved from start: 0.6061 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 112340 Z= 0.253 Angle : 0.745 21.889 151827 Z= 0.398 Chirality : 0.046 0.456 17220 Planarity : 0.005 0.101 19584 Dihedral : 7.228 107.638 15373 Min Nonbonded Distance : 1.848 Molprobity Statistics. All-atom Clashscore : 16.85 Ramachandran Plot: Outliers : 0.27 % Allowed : 3.78 % Favored : 95.95 % Rotamer: Outliers : 0.19 % Allowed : 3.81 % Favored : 96.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -0.63 (0.07), residues: 13924 helix: 0.56 (0.06), residues: 6677 sheet: -0.27 (0.11), residues: 1911 loop : -1.70 (0.08), residues: 5336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP g 218 HIS 0.015 0.002 HIS S 139 PHE 0.059 0.002 PHE S 241 TYR 0.036 0.002 TYR g 201 ARG 0.026 0.001 ARG M 33 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5220 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 5197 time to evaluate : 8.205 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: a 13 ASP cc_start: 0.5930 (p0) cc_final: 0.5641 (p0) REVERT: a 14 ARG cc_start: 0.7061 (mtt-85) cc_final: 0.6846 (mtt-85) REVERT: a 59 VAL cc_start: 0.7855 (m) cc_final: 0.7623 (m) REVERT: a 69 VAL cc_start: 0.7995 (t) cc_final: 0.7365 (p) REVERT: a 124 LEU cc_start: 0.8334 (mt) cc_final: 0.7765 (mt) REVERT: a 154 ILE cc_start: 0.6326 (mt) cc_final: 0.6090 (pt) REVERT: b 15 SER cc_start: 0.7053 (p) cc_final: 0.6689 (p) REVERT: b 35 LEU cc_start: 0.8106 (pp) cc_final: 0.7806 (pp) REVERT: b 118 MET cc_start: 0.5876 (mtt) cc_final: 0.5539 (mtt) REVERT: b 134 LEU cc_start: 0.7818 (mt) cc_final: 0.7539 (mt) REVERT: b 179 TRP cc_start: 0.8713 (t60) cc_final: 0.8438 (t60) REVERT: b 189 ILE cc_start: 0.9381 (pt) cc_final: 0.9171 (pt) REVERT: c 24 TYR cc_start: 0.6285 (m-10) cc_final: 0.5643 (m-10) REVERT: c 99 LEU cc_start: 0.7694 (tp) cc_final: 0.7382 (tp) REVERT: c 105 ASP cc_start: 0.7045 (p0) cc_final: 0.6554 (p0) REVERT: c 144 TYR cc_start: 0.7501 (m-10) cc_final: 0.6952 (m-10) REVERT: c 157 TYR cc_start: 0.5816 (p90) cc_final: 0.5137 (p90) REVERT: c 176 LEU cc_start: 0.7284 (mp) cc_final: 0.7031 (mp) REVERT: c 192 LEU cc_start: 0.8881 (tt) cc_final: 0.7566 (mt) REVERT: c 234 GLU cc_start: 0.7520 (pm20) cc_final: 0.7122 (pm20) REVERT: d 21 GLU cc_start: 0.5207 (mm-30) cc_final: 0.5000 (mm-30) REVERT: d 57 THR cc_start: 0.4739 (m) cc_final: 0.4168 (m) REVERT: d 71 VAL cc_start: 0.7239 (m) cc_final: 0.6531 (m) REVERT: d 86 ILE cc_start: 0.8664 (mp) cc_final: 0.8247 (mp) REVERT: d 101 GLU cc_start: 0.5998 (tt0) cc_final: 0.5438 (tt0) REVERT: d 119 ARG cc_start: 0.7402 (ttp-110) cc_final: 0.6524 (ttp-110) REVERT: d 215 VAL cc_start: 0.8825 (p) cc_final: 0.8545 (m) REVERT: e 13 SER cc_start: 0.7388 (m) cc_final: 0.7117 (m) REVERT: e 25 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8152 (mt-10) REVERT: e 88 MET cc_start: 0.7456 (mmt) cc_final: 0.6850 (mmt) REVERT: e 93 ARG cc_start: 0.8656 (mmt90) cc_final: 0.8102 (mmt90) REVERT: e 101 LEU cc_start: 0.9189 (tp) cc_final: 0.8935 (tp) REVERT: e 176 SER cc_start: 0.7646 (p) cc_final: 0.7384 (m) REVERT: e 192 THR cc_start: 0.7500 (m) cc_final: 0.7233 (m) REVERT: e 219 LEU cc_start: 0.8492 (mp) cc_final: 0.8172 (mp) REVERT: f 39 ARG cc_start: 0.7243 (ptt90) cc_final: 0.6658 (ptm160) REVERT: f 88 LEU cc_start: 0.8462 (tp) cc_final: 0.8086 (tp) REVERT: f 98 VAL cc_start: 0.8569 (t) cc_final: 0.8238 (t) REVERT: f 99 PHE cc_start: 0.8152 (m-80) cc_final: 0.7762 (m-10) REVERT: f 172 LEU cc_start: 0.8485 (mt) cc_final: 0.8125 (mt) REVERT: f 190 ILE cc_start: 0.7758 (mt) cc_final: 0.7453 (mt) REVERT: f 222 PHE cc_start: 0.7940 (t80) cc_final: 0.7656 (t80) REVERT: g 63 LYS cc_start: 0.7478 (ptpp) cc_final: 0.7061 (mtmm) REVERT: g 88 LEU cc_start: 0.8803 (tp) cc_final: 0.8482 (tp) REVERT: g 149 TYR cc_start: 0.4888 (m-80) cc_final: 0.4445 (m-10) REVERT: g 176 LEU cc_start: 0.8432 (mt) cc_final: 0.8093 (mt) REVERT: g 200 ILE cc_start: 0.7899 (mm) cc_final: 0.7204 (mm) REVERT: g 235 LEU cc_start: 0.8025 (mm) cc_final: 0.7701 (mm) REVERT: h 16 THR cc_start: 0.9147 (p) cc_final: 0.8796 (t) REVERT: h 73 GLU cc_start: 0.7917 (tp30) cc_final: 0.7289 (tp30) REVERT: h 75 TYR cc_start: 0.7303 (t80) cc_final: 0.6999 (t80) REVERT: h 97 GLU cc_start: 0.8589 (pp20) cc_final: 0.8076 (pp20) REVERT: h 119 VAL cc_start: 0.9132 (t) cc_final: 0.8866 (t) REVERT: h 151 PHE cc_start: 0.8725 (t80) cc_final: 0.8476 (t80) REVERT: h 159 GLU cc_start: 0.6786 (mm-30) cc_final: 0.6241 (mm-30) REVERT: h 162 ASP cc_start: 0.8327 (m-30) cc_final: 0.7739 (m-30) REVERT: h 168 LEU cc_start: 0.8812 (mt) cc_final: 0.8454 (mt) REVERT: h 169 SER cc_start: 0.9037 (m) cc_final: 0.8832 (m) REVERT: h 203 GLU cc_start: 0.5480 (tm-30) cc_final: 0.5121 (tm-30) REVERT: i 88 ILE cc_start: 0.8518 (tp) cc_final: 0.8167 (tp) REVERT: i 94 LEU cc_start: 0.8760 (tp) cc_final: 0.8362 (tp) REVERT: i 109 LEU cc_start: 0.8536 (tp) cc_final: 0.8090 (tp) REVERT: i 113 LYS cc_start: 0.8084 (ttmt) cc_final: 0.7484 (ttmt) REVERT: i 114 GLN cc_start: 0.8232 (mp10) cc_final: 0.7563 (mm-40) REVERT: i 182 LYS cc_start: 0.8366 (pttm) cc_final: 0.7882 (pttm) REVERT: i 216 LEU cc_start: 0.8376 (mp) cc_final: 0.7908 (mp) REVERT: i 232 TYR cc_start: 0.7776 (m-80) cc_final: 0.7265 (m-10) REVERT: j 33 SER cc_start: 0.8831 (m) cc_final: 0.8623 (m) REVERT: j 61 THR cc_start: 0.9381 (p) cc_final: 0.8960 (p) REVERT: j 66 MET cc_start: 0.8402 (tmm) cc_final: 0.8168 (tmm) REVERT: j 67 PHE cc_start: 0.7895 (m-80) cc_final: 0.7537 (m-80) REVERT: j 89 GLN cc_start: 0.8235 (mm110) cc_final: 0.7553 (mm110) REVERT: j 96 TYR cc_start: 0.8611 (t80) cc_final: 0.7761 (t80) REVERT: j 109 VAL cc_start: 0.8521 (t) cc_final: 0.8196 (t) REVERT: j 112 ILE cc_start: 0.7990 (mm) cc_final: 0.7484 (tp) REVERT: j 113 ASN cc_start: 0.8142 (m110) cc_final: 0.7855 (m110) REVERT: j 144 ASP cc_start: 0.7474 (p0) cc_final: 0.6504 (p0) REVERT: j 147 PHE cc_start: 0.6084 (m-80) cc_final: 0.5308 (m-80) REVERT: j 149 MET cc_start: 0.6817 (ttm) cc_final: 0.5297 (ttm) REVERT: j 152 SER cc_start: 0.9196 (p) cc_final: 0.8719 (p) REVERT: j 158 LEU cc_start: 0.8819 (tp) cc_final: 0.8416 (tp) REVERT: j 202 MET cc_start: 0.7350 (ppp) cc_final: 0.6922 (ppp) REVERT: k 7 ILE cc_start: 0.8494 (tt) cc_final: 0.8210 (mm) REVERT: k 14 ILE cc_start: 0.8613 (mt) cc_final: 0.8386 (mt) REVERT: k 34 LYS cc_start: 0.8824 (mttp) cc_final: 0.8406 (mttt) REVERT: k 46 PHE cc_start: 0.8208 (p90) cc_final: 0.7455 (p90) REVERT: k 53 THR cc_start: 0.8653 (p) cc_final: 0.7347 (p) REVERT: k 60 ILE cc_start: 0.9307 (mm) cc_final: 0.8443 (mm) REVERT: k 63 ASN cc_start: 0.8826 (m-40) cc_final: 0.7708 (t0) REVERT: k 83 PHE cc_start: 0.8517 (t80) cc_final: 0.7139 (t80) REVERT: k 85 ARG cc_start: 0.8955 (ttp80) cc_final: 0.8441 (ttp80) REVERT: k 86 GLN cc_start: 0.8274 (mt0) cc_final: 0.7832 (tt0) REVERT: k 93 ARG cc_start: 0.8397 (mmm-85) cc_final: 0.8113 (mmp80) REVERT: k 112 ASN cc_start: 0.7802 (t0) cc_final: 0.7566 (t0) REVERT: k 117 TYR cc_start: 0.8154 (m-10) cc_final: 0.7821 (m-10) REVERT: k 126 VAL cc_start: 0.7886 (m) cc_final: 0.7527 (m) REVERT: k 161 LEU cc_start: 0.8782 (tp) cc_final: 0.8519 (tp) REVERT: k 168 LEU cc_start: 0.8994 (mt) cc_final: 0.8389 (mt) REVERT: k 169 GLU cc_start: 0.7584 (tt0) cc_final: 0.7123 (tt0) REVERT: k 177 LYS cc_start: 0.7774 (mmtm) cc_final: 0.7514 (mmmt) REVERT: l 77 THR cc_start: 0.8476 (m) cc_final: 0.8069 (m) REVERT: l 78 THR cc_start: 0.8928 (p) cc_final: 0.8595 (p) REVERT: l 129 PHE cc_start: 0.8190 (t80) cc_final: 0.7714 (t80) REVERT: l 145 GLU cc_start: 0.6872 (tm-30) cc_final: 0.6536 (tm-30) REVERT: l 202 PHE cc_start: 0.8753 (m-10) cc_final: 0.8457 (m-80) REVERT: l 210 PHE cc_start: 0.7864 (m-80) cc_final: 0.7542 (m-10) REVERT: l 214 VAL cc_start: 0.8474 (t) cc_final: 0.7959 (t) REVERT: l 241 HIS cc_start: 0.8282 (t-90) cc_final: 0.8047 (t-90) REVERT: l 253 TYR cc_start: 0.7234 (m-80) cc_final: 0.6833 (m-80) REVERT: l 271 LEU cc_start: 0.7423 (tp) cc_final: 0.7177 (tp) REVERT: l 275 VAL cc_start: 0.8318 (t) cc_final: 0.7877 (t) REVERT: m 13 TYR cc_start: 0.7915 (m-80) cc_final: 0.6855 (m-80) REVERT: m 44 ASN cc_start: 0.7684 (m-40) cc_final: 0.6918 (m-40) REVERT: m 81 LYS cc_start: 0.7688 (mmpt) cc_final: 0.7415 (mmtm) REVERT: m 82 TRP cc_start: 0.7441 (m100) cc_final: 0.6803 (m100) REVERT: m 106 TYR cc_start: 0.7512 (t80) cc_final: 0.6996 (t80) REVERT: m 122 LEU cc_start: 0.8699 (mm) cc_final: 0.8366 (mm) REVERT: m 154 ILE cc_start: 0.9062 (mt) cc_final: 0.8835 (mt) REVERT: m 161 GLN cc_start: 0.7593 (mm-40) cc_final: 0.6305 (mm-40) REVERT: m 189 ILE cc_start: 0.9076 (mt) cc_final: 0.8850 (mt) REVERT: m 198 SER cc_start: 0.9343 (m) cc_final: 0.8983 (m) REVERT: n 42 THR cc_start: 0.8975 (m) cc_final: 0.8656 (p) REVERT: n 45 ILE cc_start: 0.8091 (pt) cc_final: 0.7497 (pt) REVERT: n 55 ILE cc_start: 0.7726 (tt) cc_final: 0.7376 (tt) REVERT: n 59 ASN cc_start: 0.8089 (m-40) cc_final: 0.7385 (p0) REVERT: n 75 LEU cc_start: 0.9071 (mt) cc_final: 0.8749 (mt) REVERT: n 76 ILE cc_start: 0.7829 (mm) cc_final: 0.7535 (mm) REVERT: n 81 ASN cc_start: 0.8270 (p0) cc_final: 0.7141 (t0) REVERT: n 82 THR cc_start: 0.8718 (m) cc_final: 0.8166 (p) REVERT: n 86 ILE cc_start: 0.8858 (mm) cc_final: 0.8565 (mm) REVERT: n 94 GLN cc_start: 0.8814 (mp-120) cc_final: 0.8459 (mm-40) REVERT: n 99 LEU cc_start: 0.9136 (mt) cc_final: 0.8688 (mt) REVERT: n 103 LEU cc_start: 0.8617 (tp) cc_final: 0.8121 (tp) REVERT: n 104 VAL cc_start: 0.9275 (t) cc_final: 0.9004 (p) REVERT: n 126 PHE cc_start: 0.8470 (t80) cc_final: 0.8255 (t80) REVERT: n 131 THR cc_start: 0.9378 (p) cc_final: 0.8969 (p) REVERT: n 135 GLN cc_start: 0.8992 (pt0) cc_final: 0.8524 (tm-30) REVERT: n 139 LYS cc_start: 0.8719 (tptt) cc_final: 0.8494 (tptm) REVERT: n 147 ILE cc_start: 0.8498 (mt) cc_final: 0.8277 (mt) REVERT: n 188 LEU cc_start: 0.8637 (mt) cc_final: 0.7690 (mt) REVERT: n 210 ILE cc_start: 0.9117 (mm) cc_final: 0.8420 (mm) REVERT: A 27 GLN cc_start: 0.9020 (tt0) cc_final: 0.8425 (tt0) REVERT: A 41 ASN cc_start: 0.9086 (m110) cc_final: 0.8860 (m110) REVERT: A 50 CYS cc_start: 0.8426 (p) cc_final: 0.8089 (p) REVERT: A 52 VAL cc_start: 0.8950 (t) cc_final: 0.8684 (t) REVERT: A 83 VAL cc_start: 0.9285 (t) cc_final: 0.8885 (p) REVERT: A 96 ARG cc_start: 0.7774 (mtp180) cc_final: 0.6877 (tpp80) REVERT: A 119 LYS cc_start: 0.9202 (tttt) cc_final: 0.8581 (ttpt) REVERT: A 124 LEU cc_start: 0.9082 (tp) cc_final: 0.8695 (tp) REVERT: A 127 ILE cc_start: 0.8988 (mt) cc_final: 0.8746 (mt) REVERT: A 134 MET cc_start: 0.8336 (mpp) cc_final: 0.7771 (mtm) REVERT: A 141 LEU cc_start: 0.8812 (mt) cc_final: 0.8501 (mt) REVERT: A 175 GLN cc_start: 0.7729 (tt0) cc_final: 0.7503 (tt0) REVERT: A 186 PHE cc_start: 0.8298 (m-80) cc_final: 0.8088 (m-80) REVERT: A 197 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7281 (mm-30) REVERT: A 204 GLU cc_start: 0.8690 (mp0) cc_final: 0.8467 (mp0) REVERT: A 210 MET cc_start: 0.8733 (tpt) cc_final: 0.8477 (tpp) REVERT: A 211 ILE cc_start: 0.8882 (mt) cc_final: 0.8524 (mt) REVERT: A 214 LEU cc_start: 0.8619 (mp) cc_final: 0.8242 (mp) REVERT: A 248 ILE cc_start: 0.8913 (mm) cc_final: 0.8660 (mm) REVERT: B 20 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8133 (mp10) REVERT: B 21 ILE cc_start: 0.8814 (mt) cc_final: 0.8477 (tp) REVERT: B 32 VAL cc_start: 0.8821 (m) cc_final: 0.8514 (t) REVERT: B 40 THR cc_start: 0.9204 (p) cc_final: 0.8745 (p) REVERT: B 70 ASP cc_start: 0.7807 (m-30) cc_final: 0.7332 (m-30) REVERT: B 76 SER cc_start: 0.8627 (m) cc_final: 0.8258 (m) REVERT: B 78 MET cc_start: 0.7772 (mtp) cc_final: 0.7473 (mtp) REVERT: B 82 TYR cc_start: 0.9270 (t80) cc_final: 0.8642 (t80) REVERT: B 85 LEU cc_start: 0.9557 (tp) cc_final: 0.9117 (tp) REVERT: B 110 LEU cc_start: 0.9277 (tp) cc_final: 0.9058 (tp) REVERT: B 130 PHE cc_start: 0.7956 (m-80) cc_final: 0.7684 (m-10) REVERT: B 140 ASP cc_start: 0.9658 (p0) cc_final: 0.9359 (p0) REVERT: B 145 PHE cc_start: 0.8420 (m-80) cc_final: 0.8115 (m-10) REVERT: B 150 VAL cc_start: 0.8373 (t) cc_final: 0.8120 (t) REVERT: B 152 PRO cc_start: 0.9183 (Cg_endo) cc_final: 0.8981 (Cg_exo) REVERT: B 172 LYS cc_start: 0.8975 (mmmt) cc_final: 0.8611 (mmmt) REVERT: B 175 LEU cc_start: 0.9162 (mt) cc_final: 0.8949 (mt) REVERT: B 183 LEU cc_start: 0.9073 (mt) cc_final: 0.8852 (tp) REVERT: B 220 ASP cc_start: 0.6993 (m-30) cc_final: 0.6619 (m-30) REVERT: B 230 ASP cc_start: 0.8634 (p0) cc_final: 0.8409 (p0) REVERT: B 241 GLN cc_start: 0.8781 (pp30) cc_final: 0.7742 (pp30) REVERT: C 38 ILE cc_start: 0.8513 (mt) cc_final: 0.8152 (mt) REVERT: C 44 ILE cc_start: 0.8369 (tp) cc_final: 0.8033 (tp) REVERT: C 66 LEU cc_start: 0.8572 (tt) cc_final: 0.8176 (tt) REVERT: C 77 VAL cc_start: 0.8210 (t) cc_final: 0.7831 (t) REVERT: C 96 GLN cc_start: 0.9363 (mm-40) cc_final: 0.8865 (mm-40) REVERT: C 106 ILE cc_start: 0.9324 (tt) cc_final: 0.9022 (tt) REVERT: C 111 LEU cc_start: 0.9372 (tp) cc_final: 0.9080 (tp) REVERT: C 124 GLN cc_start: 0.7848 (mm-40) cc_final: 0.7582 (mm-40) REVERT: C 137 TYR cc_start: 0.7980 (m-80) cc_final: 0.7439 (m-80) REVERT: C 148 LEU cc_start: 0.8666 (tp) cc_final: 0.8342 (tp) REVERT: C 175 LEU cc_start: 0.8760 (mt) cc_final: 0.8408 (mt) REVERT: C 179 ASP cc_start: 0.6755 (p0) cc_final: 0.6525 (p0) REVERT: C 183 ASP cc_start: 0.8885 (p0) cc_final: 0.8531 (p0) REVERT: D 19 GLN cc_start: 0.8894 (mm-40) cc_final: 0.8485 (mm110) REVERT: D 48 ARG cc_start: 0.6121 (ttt180) cc_final: 0.5908 (ttt180) REVERT: D 86 ILE cc_start: 0.8606 (mt) cc_final: 0.8376 (mt) REVERT: D 96 HIS cc_start: 0.8437 (t-90) cc_final: 0.7874 (t-170) REVERT: D 118 GLN cc_start: 0.8436 (tm-30) cc_final: 0.8048 (tm-30) REVERT: D 133 THR cc_start: 0.8309 (p) cc_final: 0.8000 (p) REVERT: D 149 GLN cc_start: 0.8236 (tp40) cc_final: 0.7704 (tm-30) REVERT: D 157 SER cc_start: 0.9301 (p) cc_final: 0.8721 (p) REVERT: D 164 ILE cc_start: 0.9252 (pt) cc_final: 0.8944 (pt) REVERT: D 171 VAL cc_start: 0.8592 (t) cc_final: 0.8317 (p) REVERT: D 190 GLU cc_start: 0.7423 (pt0) cc_final: 0.6813 (pt0) REVERT: E 23 GLN cc_start: 0.8998 (tt0) cc_final: 0.8788 (pt0) REVERT: E 65 GLU cc_start: 0.5925 (mt-10) cc_final: 0.5438 (mt-10) REVERT: E 67 ILE cc_start: 0.8958 (mt) cc_final: 0.8755 (mt) REVERT: E 78 MET cc_start: 0.8727 (ppp) cc_final: 0.8451 (ppp) REVERT: E 79 SER cc_start: 0.7413 (t) cc_final: 0.6957 (t) REVERT: E 88 MET cc_start: 0.8727 (tpt) cc_final: 0.8352 (tpt) REVERT: E 116 VAL cc_start: 0.9441 (t) cc_final: 0.9189 (t) REVERT: E 156 PHE cc_start: 0.8223 (m-80) cc_final: 0.7758 (m-80) REVERT: E 167 TYR cc_start: 0.7755 (m-80) cc_final: 0.6556 (m-80) REVERT: E 177 GLU cc_start: 0.7974 (pp20) cc_final: 0.7715 (pp20) REVERT: E 184 LEU cc_start: 0.9018 (mt) cc_final: 0.7769 (mt) REVERT: E 204 LEU cc_start: 0.8834 (tp) cc_final: 0.8490 (tp) REVERT: E 219 LEU cc_start: 0.8299 (mp) cc_final: 0.7988 (tp) REVERT: E 230 ILE cc_start: 0.7984 (mt) cc_final: 0.7447 (mt) REVERT: E 231 TYR cc_start: 0.7915 (m-10) cc_final: 0.6983 (m-80) REVERT: F 21 GLN cc_start: 0.8816 (mm-40) cc_final: 0.8515 (mp10) REVERT: F 66 CYS cc_start: 0.9092 (t) cc_final: 0.8033 (t) REVERT: F 74 LEU cc_start: 0.9106 (pp) cc_final: 0.8855 (pp) REVERT: F 87 TYR cc_start: 0.9068 (t80) cc_final: 0.8859 (t80) REVERT: F 88 LEU cc_start: 0.8646 (tp) cc_final: 0.8149 (tp) REVERT: F 97 LEU cc_start: 0.9426 (tp) cc_final: 0.9040 (tp) REVERT: F 148 GLN cc_start: 0.8130 (mp10) cc_final: 0.7789 (mp10) REVERT: F 156 LEU cc_start: 0.8645 (mt) cc_final: 0.7947 (mt) REVERT: F 161 ILE cc_start: 0.9357 (pt) cc_final: 0.9101 (pt) REVERT: F 172 LEU cc_start: 0.9304 (mm) cc_final: 0.9075 (mm) REVERT: F 176 LEU cc_start: 0.8464 (pt) cc_final: 0.8121 (pt) REVERT: G 33 ASN cc_start: 0.8193 (m110) cc_final: 0.7992 (m110) REVERT: G 47 VAL cc_start: 0.9327 (t) cc_final: 0.9093 (t) REVERT: G 59 LEU cc_start: 0.7912 (tp) cc_final: 0.6768 (tp) REVERT: G 60 VAL cc_start: 0.9476 (t) cc_final: 0.8638 (t) REVERT: G 103 TYR cc_start: 0.7804 (m-80) cc_final: 0.7464 (m-10) REVERT: G 132 PHE cc_start: 0.8073 (m-10) cc_final: 0.7738 (m-10) REVERT: G 134 VAL cc_start: 0.9009 (t) cc_final: 0.8684 (t) REVERT: G 151 LEU cc_start: 0.8834 (pp) cc_final: 0.8290 (pt) REVERT: G 153 PRO cc_start: 0.9682 (Cg_endo) cc_final: 0.9429 (Cg_exo) REVERT: G 160 TYR cc_start: 0.8088 (m-80) cc_final: 0.7751 (m-80) REVERT: G 187 LEU cc_start: 0.8387 (tp) cc_final: 0.8049 (tp) REVERT: G 194 LYS cc_start: 0.9269 (mttt) cc_final: 0.9055 (mtmm) REVERT: G 202 LEU cc_start: 0.9244 (mt) cc_final: 0.9028 (mt) REVERT: G 212 PHE cc_start: 0.6405 (p90) cc_final: 0.5818 (p90) REVERT: G 231 VAL cc_start: 0.9206 (t) cc_final: 0.8782 (m) REVERT: 1 23 LEU cc_start: 0.8983 (mp) cc_final: 0.8399 (mp) REVERT: 1 35 ILE cc_start: 0.6824 (mp) cc_final: 0.6250 (mp) REVERT: 1 94 LEU cc_start: 0.9377 (mt) cc_final: 0.9009 (tp) REVERT: 1 172 ILE cc_start: 0.9647 (mm) cc_final: 0.9391 (mm) REVERT: 1 184 MET cc_start: 0.8118 (mtt) cc_final: 0.7828 (mtt) REVERT: 1 186 VAL cc_start: 0.8433 (t) cc_final: 0.8228 (t) REVERT: 2 93 GLU cc_start: 0.7893 (tp30) cc_final: 0.7426 (tp30) REVERT: 2 100 SER cc_start: 0.9579 (m) cc_final: 0.9110 (p) REVERT: 2 101 ARG cc_start: 0.9073 (ptp-110) cc_final: 0.8848 (ptm160) REVERT: 2 116 LEU cc_start: 0.9541 (mt) cc_final: 0.9207 (mt) REVERT: 2 120 GLN cc_start: 0.8882 (mm110) cc_final: 0.8437 (tp-100) REVERT: 2 140 PHE cc_start: 0.8628 (m-80) cc_final: 0.8317 (m-10) REVERT: 2 164 MET cc_start: 0.8378 (tpt) cc_final: 0.7787 (tpt) REVERT: 2 168 GLU cc_start: 0.8837 (mt-10) cc_final: 0.8055 (mt-10) REVERT: 2 170 HIS cc_start: 0.7997 (m-70) cc_final: 0.7662 (m-70) REVERT: 2 174 ASP cc_start: 0.6952 (p0) cc_final: 0.6714 (p0) REVERT: 2 177 LYS cc_start: 0.8961 (tmmt) cc_final: 0.8702 (ptmm) REVERT: 2 179 GLU cc_start: 0.8166 (mp0) cc_final: 0.7725 (mp0) REVERT: 2 192 ILE cc_start: 0.9373 (mt) cc_final: 0.8891 (mm) REVERT: 2 207 MET cc_start: 0.5558 (ttt) cc_final: 0.5149 (ttt) REVERT: 2 208 GLU cc_start: 0.6998 (mt-10) cc_final: 0.6408 (mt-10) REVERT: 3 6 SER cc_start: 0.9475 (p) cc_final: 0.9074 (m) REVERT: 3 50 PHE cc_start: 0.7269 (m-80) cc_final: 0.6784 (m-80) REVERT: 3 63 LEU cc_start: 0.9253 (mt) cc_final: 0.8796 (mt) REVERT: 3 75 LYS cc_start: 0.9159 (tppt) cc_final: 0.8850 (tppt) REVERT: 3 83 GLU cc_start: 0.9025 (tp30) cc_final: 0.8492 (tp30) REVERT: 3 88 THR cc_start: 0.9312 (p) cc_final: 0.8646 (p) REVERT: 3 96 TYR cc_start: 0.8544 (t80) cc_final: 0.7247 (t80) REVERT: 3 109 VAL cc_start: 0.8918 (t) cc_final: 0.8635 (t) REVERT: 3 113 ASN cc_start: 0.8071 (m110) cc_final: 0.7002 (m110) REVERT: 3 167 ILE cc_start: 0.9072 (tt) cc_final: 0.8665 (tt) REVERT: 3 172 LEU cc_start: 0.8987 (mt) cc_final: 0.8659 (mt) REVERT: 3 195 VAL cc_start: 0.7561 (t) cc_final: 0.7107 (t) REVERT: 3 200 LEU cc_start: 0.8464 (mp) cc_final: 0.8158 (mp) REVERT: 4 3 ILE cc_start: 0.8020 (tt) cc_final: 0.7738 (tt) REVERT: 4 32 ASP cc_start: 0.7314 (t0) cc_final: 0.6922 (t0) REVERT: 4 33 ASP cc_start: 0.9188 (t0) cc_final: 0.8860 (t0) REVERT: 4 63 ASN cc_start: 0.9281 (m-40) cc_final: 0.6642 (m-40) REVERT: 4 66 LEU cc_start: 0.9488 (tp) cc_final: 0.9247 (tp) REVERT: 4 80 VAL cc_start: 0.8919 (t) cc_final: 0.8508 (t) REVERT: 4 85 ARG cc_start: 0.8978 (ttp80) cc_final: 0.8201 (ttp80) REVERT: 4 112 ASN cc_start: 0.8310 (m-40) cc_final: 0.7359 (p0) REVERT: 4 168 LEU cc_start: 0.8566 (tt) cc_final: 0.8064 (tt) REVERT: 4 174 MET cc_start: 0.7693 (ttt) cc_final: 0.7354 (ttt) REVERT: 4 186 LYS cc_start: 0.7520 (pttt) cc_final: 0.7145 (ptmm) REVERT: 5 81 PHE cc_start: 0.7336 (p90) cc_final: 0.7112 (p90) REVERT: 5 91 VAL cc_start: 0.7774 (m) cc_final: 0.7279 (m) REVERT: 5 113 ASN cc_start: 0.8793 (p0) cc_final: 0.8431 (p0) REVERT: 5 129 PHE cc_start: 0.7502 (t80) cc_final: 0.6617 (t80) REVERT: 5 130 TRP cc_start: 0.8798 (m100) cc_final: 0.7796 (m100) REVERT: 5 156 LYS cc_start: 0.8739 (tttp) cc_final: 0.8427 (tttp) REVERT: 5 164 GLN cc_start: 0.9280 (tt0) cc_final: 0.8993 (tt0) REVERT: 5 182 LYS cc_start: 0.8024 (tptt) cc_final: 0.7627 (tptm) REVERT: 5 198 LYS cc_start: 0.9013 (ttmm) cc_final: 0.8810 (tttm) REVERT: 5 222 ASP cc_start: 0.8342 (m-30) cc_final: 0.8139 (m-30) REVERT: 5 242 ARG cc_start: 0.6839 (mmm-85) cc_final: 0.5481 (mmt-90) REVERT: 5 261 ILE cc_start: 0.7451 (mt) cc_final: 0.7212 (mt) REVERT: 5 271 LEU cc_start: 0.8376 (tp) cc_final: 0.8028 (tp) REVERT: 6 37 ASN cc_start: 0.8444 (t0) cc_final: 0.7784 (m110) REVERT: 6 38 ILE cc_start: 0.9112 (pt) cc_final: 0.8565 (pt) REVERT: 6 41 TYR cc_start: 0.8042 (m-80) cc_final: 0.7693 (m-10) REVERT: 6 44 ASN cc_start: 0.8797 (m110) cc_final: 0.7566 (m-40) REVERT: 6 47 TYR cc_start: 0.8665 (t80) cc_final: 0.7937 (t80) REVERT: 6 74 LYS cc_start: 0.9111 (mtpp) cc_final: 0.8857 (mtmm) REVERT: 6 85 PHE cc_start: 0.9003 (m-10) cc_final: 0.8490 (m-10) REVERT: 6 87 HIS cc_start: 0.9023 (m90) cc_final: 0.8710 (m170) REVERT: 6 125 ASP cc_start: 0.8446 (m-30) cc_final: 0.8037 (m-30) REVERT: 6 161 GLN cc_start: 0.7937 (mm-40) cc_final: 0.7000 (mm110) REVERT: 6 163 ASN cc_start: 0.7657 (t0) cc_final: 0.7398 (t0) REVERT: 6 177 LYS cc_start: 0.6935 (pttt) cc_final: 0.6716 (pttt) REVERT: 6 186 GLU cc_start: 0.8934 (pm20) cc_final: 0.8077 (pm20) REVERT: 6 200 THR cc_start: 0.8623 (m) cc_final: 0.8341 (m) REVERT: 6 205 GLN cc_start: 0.8685 (mt0) cc_final: 0.8420 (mt0) REVERT: 6 210 LEU cc_start: 0.7841 (tp) cc_final: 0.7449 (tp) REVERT: 6 214 ILE cc_start: 0.8651 (mp) cc_final: 0.7548 (mp) REVERT: 6 215 VAL cc_start: 0.9081 (t) cc_final: 0.8852 (t) REVERT: 7 50 ASP cc_start: 0.7460 (p0) cc_final: 0.6445 (p0) REVERT: 7 90 ILE cc_start: 0.8667 (mp) cc_final: 0.8207 (mp) REVERT: 7 103 LEU cc_start: 0.9110 (tp) cc_final: 0.8880 (tp) REVERT: 7 128 TYR cc_start: 0.8760 (t80) cc_final: 0.8401 (t80) REVERT: 7 132 VAL cc_start: 0.9311 (t) cc_final: 0.9102 (t) REVERT: 7 148 ILE cc_start: 0.8681 (mt) cc_final: 0.8464 (mt) REVERT: 7 154 SER cc_start: 0.8258 (m) cc_final: 0.7818 (t) REVERT: 7 183 MET cc_start: 0.7023 (mtt) cc_final: 0.6781 (mtt) REVERT: 7 185 ASN cc_start: 0.8761 (t0) cc_final: 0.8555 (t0) REVERT: 7 196 SER cc_start: 0.8977 (m) cc_final: 0.8764 (p) REVERT: 7 212 ASN cc_start: 0.6980 (m110) cc_final: 0.6587 (m-40) REVERT: 7 215 ARG cc_start: 0.8059 (ttm110) cc_final: 0.7772 (ttm110) REVERT: 7 220 ARG cc_start: 0.7594 (tpp-160) cc_final: 0.7380 (mmt180) REVERT: 7 224 SER cc_start: 0.9198 (m) cc_final: 0.8876 (m) REVERT: 7 241 PHE cc_start: 0.8212 (t80) cc_final: 0.7638 (t80) REVERT: 7 253 ASP cc_start: 0.6496 (p0) cc_final: 0.5972 (p0) REVERT: 7 259 LYS cc_start: 0.8433 (mmmm) cc_final: 0.7756 (pttt) REVERT: W 85 LEU cc_start: 0.7739 (tp) cc_final: 0.7506 (tp) REVERT: W 126 ILE cc_start: 0.9022 (mt) cc_final: 0.7656 (pt) REVERT: W 137 VAL cc_start: 0.7614 (t) cc_final: 0.6880 (t) REVERT: V 29 ILE cc_start: 0.9067 (mt) cc_final: 0.8836 (mt) REVERT: V 35 LEU cc_start: 0.9087 (mp) cc_final: 0.8794 (mp) REVERT: V 39 LYS cc_start: 0.9182 (tttm) cc_final: 0.8478 (tppt) REVERT: V 47 MET cc_start: 0.7449 (ttp) cc_final: 0.7192 (ttp) REVERT: V 63 VAL cc_start: 0.8040 (t) cc_final: 0.7677 (t) REVERT: V 73 GLN cc_start: 0.7763 (pp30) cc_final: 0.7544 (pp30) REVERT: V 85 ASP cc_start: 0.7946 (p0) cc_final: 0.7526 (p0) REVERT: V 126 GLN cc_start: 0.8361 (tp40) cc_final: 0.7126 (tp-100) REVERT: V 130 GLU cc_start: 0.8076 (tp30) cc_final: 0.7554 (tp30) REVERT: V 154 ASP cc_start: 0.7709 (p0) cc_final: 0.7438 (p0) REVERT: V 158 LEU cc_start: 0.8953 (mm) cc_final: 0.8350 (mm) REVERT: V 203 TYR cc_start: 0.8413 (m-80) cc_final: 0.8145 (m-80) REVERT: V 210 THR cc_start: 0.8695 (p) cc_final: 0.8398 (p) REVERT: V 236 SER cc_start: 0.9331 (m) cc_final: 0.8938 (p) REVERT: V 245 VAL cc_start: 0.8092 (t) cc_final: 0.6391 (t) REVERT: V 282 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7608 (mt-10) REVERT: T 72 THR cc_start: 0.8243 (p) cc_final: 0.8004 (t) REVERT: T 112 ASN cc_start: 0.8091 (t0) cc_final: 0.7812 (t0) REVERT: T 200 LEU cc_start: 0.6686 (mt) cc_final: 0.6025 (tp) REVERT: T 228 ILE cc_start: 0.4080 (mm) cc_final: 0.3788 (mm) REVERT: T 257 THR cc_start: 0.7064 (m) cc_final: 0.6777 (p) REVERT: T 268 ILE cc_start: 0.8635 (pt) cc_final: 0.8245 (pt) REVERT: Y 70 ASP cc_start: 0.6711 (t0) cc_final: 0.5571 (t0) REVERT: Z 246 CYS cc_start: 0.5953 (p) cc_final: 0.5011 (t) REVERT: Z 249 MET cc_start: -0.0749 (mmt) cc_final: -0.2078 (ptp) REVERT: Z 272 TYR cc_start: 0.4746 (m-80) cc_final: 0.4535 (m-80) REVERT: Z 575 MET cc_start: 0.2465 (mmt) cc_final: 0.1644 (tpp) REVERT: Z 714 ASP cc_start: 0.7805 (t70) cc_final: 0.7420 (t0) REVERT: Z 724 GLU cc_start: 0.7380 (tt0) cc_final: 0.7012 (tm-30) REVERT: Z 756 MET cc_start: 0.5916 (mtm) cc_final: 0.3274 (mmp) REVERT: Z 790 MET cc_start: 0.6159 (mpp) cc_final: 0.5819 (mtt) REVERT: Z 837 TYR cc_start: -0.1384 (m-80) cc_final: -0.1738 (m-80) REVERT: N 144 CYS cc_start: 0.7950 (m) cc_final: 0.7741 (m) REVERT: N 185 ILE cc_start: 0.6988 (pt) cc_final: 0.6755 (pt) REVERT: N 277 LEU cc_start: 0.8379 (mm) cc_final: 0.8174 (mm) REVERT: N 282 TYR cc_start: 0.6857 (m-80) cc_final: 0.6568 (m-80) REVERT: N 334 VAL cc_start: 0.8969 (t) cc_final: 0.8196 (t) REVERT: N 339 MET cc_start: 0.6384 (mtp) cc_final: 0.5983 (mtp) REVERT: N 340 HIS cc_start: 0.7801 (m170) cc_final: 0.7067 (m-70) REVERT: N 356 LEU cc_start: 0.8257 (mt) cc_final: 0.7943 (mt) REVERT: N 379 LEU cc_start: 0.7731 (mm) cc_final: 0.6830 (tp) REVERT: N 408 LEU cc_start: 0.8791 (tp) cc_final: 0.8433 (tp) REVERT: N 498 ILE cc_start: 0.8442 (mt) cc_final: 0.8194 (mt) REVERT: N 509 GLN cc_start: 0.7782 (mp10) cc_final: 0.7360 (mp10) REVERT: N 521 LEU cc_start: 0.8960 (mt) cc_final: 0.8749 (mt) REVERT: N 538 LYS cc_start: 0.8246 (mtpp) cc_final: 0.7749 (ttpp) REVERT: N 546 LEU cc_start: 0.9182 (mm) cc_final: 0.8781 (mm) REVERT: N 548 ARG cc_start: 0.8989 (mtm180) cc_final: 0.8417 (ptp-170) REVERT: N 613 HIS cc_start: 0.6175 (m170) cc_final: 0.5948 (m170) REVERT: N 627 ILE cc_start: 0.9445 (mt) cc_final: 0.9240 (mt) REVERT: N 638 ILE cc_start: 0.8087 (mt) cc_final: 0.7829 (mt) REVERT: N 654 GLN cc_start: 0.8447 (mt0) cc_final: 0.8138 (tt0) REVERT: N 674 GLN cc_start: 0.8798 (mp10) cc_final: 0.8471 (mp10) REVERT: N 679 ASN cc_start: 0.7343 (t0) cc_final: 0.7042 (t0) REVERT: N 715 ILE cc_start: 0.8334 (mt) cc_final: 0.7875 (mt) REVERT: N 736 PHE cc_start: 0.8519 (t80) cc_final: 0.8125 (t80) REVERT: N 739 PHE cc_start: 0.7240 (p90) cc_final: 0.6807 (p90) REVERT: N 748 PHE cc_start: 0.8338 (m-80) cc_final: 0.7466 (m-80) REVERT: N 907 ASP cc_start: 0.6514 (t0) cc_final: 0.6128 (t0) REVERT: S 31 VAL cc_start: 0.5091 (t) cc_final: 0.4747 (t) REVERT: S 134 ILE cc_start: 0.5630 (mm) cc_final: 0.4833 (mm) REVERT: S 226 ASP cc_start: 0.5408 (p0) cc_final: 0.5187 (p0) REVERT: S 240 ASP cc_start: 0.7735 (t70) cc_final: 0.4977 (t70) REVERT: S 321 GLN cc_start: 0.8172 (mt0) cc_final: 0.7912 (tt0) REVERT: S 328 PRO cc_start: 0.8865 (Cg_endo) cc_final: 0.8356 (Cg_exo) REVERT: S 338 MET cc_start: 0.5699 (mpp) cc_final: 0.5281 (mpp) REVERT: S 352 VAL cc_start: 0.7973 (m) cc_final: 0.7716 (m) REVERT: S 367 TYR cc_start: 0.8424 (m-10) cc_final: 0.7275 (m-80) REVERT: S 371 LEU cc_start: 0.8052 (mt) cc_final: 0.7718 (mt) REVERT: S 416 GLU cc_start: 0.7970 (mm-30) cc_final: 0.7677 (mm-30) REVERT: S 419 VAL cc_start: 0.7593 (p) cc_final: 0.7219 (p) REVERT: S 453 ASP cc_start: 0.7231 (m-30) cc_final: 0.6855 (m-30) REVERT: S 464 ARG cc_start: 0.7752 (mtp-110) cc_final: 0.7473 (mtp-110) REVERT: S 470 GLN cc_start: 0.8490 (mp10) cc_final: 0.8175 (pt0) REVERT: S 484 ASP cc_start: 0.6593 (m-30) cc_final: 0.6391 (m-30) REVERT: P 1 MET cc_start: 0.2510 (mmt) cc_final: 0.1808 (mmt) REVERT: P 120 GLU cc_start: 0.8173 (tm-30) cc_final: 0.7669 (tm-30) REVERT: P 123 ARG cc_start: 0.7090 (ttp-170) cc_final: 0.6727 (ttp-170) REVERT: P 171 MET cc_start: 0.8874 (ppp) cc_final: 0.8118 (ppp) REVERT: P 179 PHE cc_start: 0.7428 (m-80) cc_final: 0.6899 (m-80) REVERT: P 180 ILE cc_start: 0.9426 (mp) cc_final: 0.9123 (mp) REVERT: P 227 ILE cc_start: 0.9249 (mt) cc_final: 0.8958 (mt) REVERT: P 246 GLN cc_start: 0.7086 (OUTLIER) cc_final: 0.6770 (pp30) REVERT: P 265 VAL cc_start: 0.9336 (m) cc_final: 0.9005 (p) REVERT: P 303 PHE cc_start: 0.8322 (m-80) cc_final: 0.8064 (m-10) REVERT: P 340 ASP cc_start: 0.6505 (t0) cc_final: 0.5482 (t0) REVERT: P 393 VAL cc_start: 0.7780 (t) cc_final: 0.7469 (t) REVERT: P 418 ASN cc_start: 0.6941 (m110) cc_final: 0.6637 (m110) REVERT: Q 86 MET cc_start: 0.5600 (mmm) cc_final: 0.4234 (ppp) REVERT: Q 162 LEU cc_start: 0.6465 (tp) cc_final: 0.6202 (tp) REVERT: Q 185 TYR cc_start: 0.6513 (m-80) cc_final: 0.6242 (m-80) REVERT: Q 186 HIS cc_start: 0.6692 (t-90) cc_final: 0.6066 (t70) REVERT: Q 191 LEU cc_start: 0.7729 (mt) cc_final: 0.7018 (mt) REVERT: Q 195 LYS cc_start: 0.8604 (mtmm) cc_final: 0.8320 (mtmm) REVERT: Q 229 ASP cc_start: 0.8205 (m-30) cc_final: 0.7831 (m-30) REVERT: Q 239 PHE cc_start: 0.7287 (m-80) cc_final: 0.7012 (m-80) REVERT: Q 262 LEU cc_start: 0.8414 (tp) cc_final: 0.7581 (tp) REVERT: Q 265 MET cc_start: 0.7900 (mpp) cc_final: 0.6340 (mmm) REVERT: Q 296 ILE cc_start: 0.9054 (mp) cc_final: 0.8515 (tp) REVERT: Q 311 LEU cc_start: 0.8345 (mp) cc_final: 0.7698 (mp) REVERT: Q 366 ILE cc_start: 0.8428 (pt) cc_final: 0.8184 (pt) REVERT: Q 382 LEU cc_start: 0.9365 (mm) cc_final: 0.9049 (mm) REVERT: Q 397 LEU cc_start: 0.7811 (tt) cc_final: 0.7492 (tt) REVERT: Q 413 LEU cc_start: 0.8897 (mt) cc_final: 0.8653 (mt) REVERT: Q 428 GLU cc_start: 0.8167 (tt0) cc_final: 0.7505 (tm-30) REVERT: R 149 ASN cc_start: 0.8199 (m-40) cc_final: 0.7404 (m-40) REVERT: R 167 LYS cc_start: 0.8107 (tmmt) cc_final: 0.7838 (tttm) REVERT: R 168 ILE cc_start: 0.7055 (mm) cc_final: 0.6496 (mm) REVERT: R 179 PHE cc_start: 0.6655 (m-80) cc_final: 0.6188 (m-80) REVERT: R 209 ARG cc_start: 0.7399 (mmp-170) cc_final: 0.6973 (mmp-170) REVERT: R 214 TYR cc_start: 0.8004 (t80) cc_final: 0.7725 (t80) REVERT: R 216 ILE cc_start: 0.8598 (mt) cc_final: 0.7982 (mt) REVERT: R 219 LEU cc_start: 0.9278 (tp) cc_final: 0.8947 (tp) REVERT: R 224 PHE cc_start: 0.7107 (m-80) cc_final: 0.6706 (m-80) REVERT: R 244 THR cc_start: 0.7786 (p) cc_final: 0.7059 (p) REVERT: R 249 ILE cc_start: 0.9126 (mp) cc_final: 0.8923 (pt) REVERT: R 275 GLU cc_start: 0.7531 (pm20) cc_final: 0.6973 (pm20) REVERT: R 296 LEU cc_start: 0.7413 (tp) cc_final: 0.7205 (tp) REVERT: R 388 VAL cc_start: 0.7830 (t) cc_final: 0.7623 (t) REVERT: R 403 LEU cc_start: 0.9071 (tt) cc_final: 0.8821 (tt) REVERT: U 1 MET cc_start: 0.4777 (tpp) cc_final: 0.4188 (tpp) REVERT: U 6 GLU cc_start: 0.5902 (tt0) cc_final: 0.4966 (tt0) REVERT: U 7 LYS cc_start: 0.7898 (mmtp) cc_final: 0.7117 (mmtp) REVERT: U 14 VAL cc_start: 0.8962 (t) cc_final: 0.8718 (t) REVERT: U 19 LEU cc_start: 0.8749 (tp) cc_final: 0.8309 (tp) REVERT: U 46 ILE cc_start: 0.8427 (mm) cc_final: 0.8049 (mm) REVERT: U 50 ASN cc_start: 0.7446 (t0) cc_final: 0.7106 (m110) REVERT: U 70 HIS cc_start: 0.7206 (m-70) cc_final: 0.6634 (m-70) REVERT: U 90 ILE cc_start: 0.8153 (pt) cc_final: 0.7739 (pt) REVERT: U 92 TRP cc_start: 0.8169 (p-90) cc_final: 0.7152 (p-90) REVERT: U 93 TYR cc_start: 0.8041 (p90) cc_final: 0.7686 (p90) REVERT: U 112 LYS cc_start: 0.8062 (pttt) cc_final: 0.7658 (pttp) REVERT: U 120 LEU cc_start: 0.8503 (tp) cc_final: 0.7886 (tp) REVERT: U 138 VAL cc_start: 0.7481 (p) cc_final: 0.7231 (p) REVERT: U 160 THR cc_start: 0.6915 (m) cc_final: 0.6395 (m) REVERT: U 190 LEU cc_start: 0.8554 (mp) cc_final: 0.8021 (mp) REVERT: U 198 LYS cc_start: 0.8757 (mtmm) cc_final: 0.8102 (mttp) REVERT: U 233 PHE cc_start: 0.7348 (m-80) cc_final: 0.6420 (m-80) REVERT: U 249 VAL cc_start: 0.9616 (t) cc_final: 0.9292 (t) REVERT: U 274 MET cc_start: 0.8111 (mtm) cc_final: 0.7833 (mtm) REVERT: O 76 LEU cc_start: 0.8302 (mt) cc_final: 0.7979 (mt) REVERT: O 102 LEU cc_start: 0.7504 (tp) cc_final: 0.6172 (tt) REVERT: O 149 LEU cc_start: 0.8277 (mp) cc_final: 0.7778 (mp) REVERT: O 155 LYS cc_start: 0.8367 (ptpp) cc_final: 0.8132 (ptpt) REVERT: O 195 TYR cc_start: 0.6708 (t80) cc_final: 0.6139 (t80) REVERT: O 198 THR cc_start: 0.8863 (p) cc_final: 0.8652 (p) REVERT: O 199 LEU cc_start: 0.8581 (mt) cc_final: 0.7885 (pp) REVERT: O 217 LEU cc_start: 0.8581 (mt) cc_final: 0.8379 (pp) REVERT: O 222 LEU cc_start: 0.7564 (mt) cc_final: 0.7313 (mt) REVERT: O 294 MET cc_start: 0.5735 (mtt) cc_final: 0.5465 (mtt) REVERT: O 351 SER cc_start: 0.8159 (m) cc_final: 0.7692 (t) REVERT: H 105 ILE cc_start: 0.7526 (tt) cc_final: 0.6771 (tt) REVERT: H 209 SER cc_start: 0.8198 (m) cc_final: 0.7949 (t) REVERT: H 238 LEU cc_start: 0.6771 (mt) cc_final: 0.6192 (mt) REVERT: H 272 ILE cc_start: 0.7759 (mt) cc_final: 0.7498 (mt) REVERT: H 273 ARG cc_start: 0.7323 (tmm160) cc_final: 0.6975 (ttp80) REVERT: H 337 ILE cc_start: 0.8186 (mt) cc_final: 0.7934 (tp) REVERT: H 375 VAL cc_start: 0.7750 (p) cc_final: 0.7485 (p) REVERT: H 382 LEU cc_start: 0.7123 (tp) cc_final: 0.6888 (tp) REVERT: H 383 GLU cc_start: 0.7122 (mp0) cc_final: 0.6705 (mp0) REVERT: H 451 ILE cc_start: 0.9087 (mm) cc_final: 0.8859 (tp) REVERT: H 464 MET cc_start: 0.4722 (mmt) cc_final: 0.3986 (mmt) REVERT: I 115 ASP cc_start: 0.8185 (p0) cc_final: 0.7939 (p0) REVERT: I 126 PRO cc_start: 0.8875 (Cg_exo) cc_final: 0.8600 (Cg_endo) REVERT: I 173 MET cc_start: 0.6622 (mmt) cc_final: 0.6406 (mmp) REVERT: I 221 LEU cc_start: 0.8084 (mt) cc_final: 0.7838 (mt) REVERT: I 281 ILE cc_start: 0.7830 (mt) cc_final: 0.7515 (mt) REVERT: I 395 MET cc_start: 0.6509 (mmp) cc_final: 0.6296 (mmm) REVERT: I 422 ARG cc_start: 0.7441 (mtp85) cc_final: 0.7190 (mtp85) REVERT: K 66 ASP cc_start: 0.6665 (t70) cc_final: 0.6372 (t70) REVERT: K 69 LYS cc_start: 0.8482 (mtmm) cc_final: 0.8137 (tppt) REVERT: K 71 GLU cc_start: 0.7347 (mt-10) cc_final: 0.6702 (mt-10) REVERT: K 134 SER cc_start: 0.7538 (p) cc_final: 0.7014 (p) REVERT: K 183 GLU cc_start: 0.6009 (pt0) cc_final: 0.4312 (tt0) REVERT: K 219 LYS cc_start: 0.9091 (mtmm) cc_final: 0.7813 (mmtm) REVERT: K 289 ASP cc_start: 0.6568 (m-30) cc_final: 0.6125 (m-30) REVERT: K 299 LEU cc_start: 0.8049 (tp) cc_final: 0.7220 (tp) REVERT: K 322 ASP cc_start: 0.6397 (p0) cc_final: 0.5859 (p0) REVERT: K 338 ILE cc_start: 0.9262 (mp) cc_final: 0.8647 (mm) REVERT: K 386 ILE cc_start: 0.8922 (mt) cc_final: 0.8591 (mt) REVERT: K 387 MET cc_start: 0.8928 (mmm) cc_final: 0.8704 (mmp) REVERT: K 388 GLN cc_start: 0.8994 (mm110) cc_final: 0.8740 (mm110) REVERT: K 389 GLU cc_start: 0.8130 (mt-10) cc_final: 0.5747 (mt-10) REVERT: K 395 VAL cc_start: 0.9380 (p) cc_final: 0.8258 (p) REVERT: K 399 ARG cc_start: 0.7100 (mtp-110) cc_final: 0.6761 (mtp-110) REVERT: K 401 VAL cc_start: 0.7330 (m) cc_final: 0.6899 (m) REVERT: L 85 GLU cc_start: 0.6283 (pp20) cc_final: 0.6053 (pp20) REVERT: L 87 LEU cc_start: 0.8235 (mm) cc_final: 0.7827 (mm) REVERT: L 140 LEU cc_start: 0.7895 (mt) cc_final: 0.7382 (mt) REVERT: L 159 LEU cc_start: 0.9067 (mt) cc_final: 0.8708 (mt) REVERT: L 188 GLU cc_start: 0.6778 (pm20) cc_final: 0.6445 (pm20) REVERT: L 221 TYR cc_start: 0.9011 (p90) cc_final: 0.8763 (p90) REVERT: L 226 THR cc_start: 0.9202 (p) cc_final: 0.8901 (p) REVERT: L 228 LYS cc_start: 0.9277 (mtmm) cc_final: 0.8162 (mttt) REVERT: L 279 PHE cc_start: 0.2584 (m-80) cc_final: 0.2169 (m-80) REVERT: L 296 SER cc_start: 0.7904 (p) cc_final: 0.7386 (m) REVERT: L 318 LEU cc_start: 0.9014 (mt) cc_final: 0.8803 (mp) REVERT: L 351 LEU cc_start: 0.9202 (tp) cc_final: 0.8996 (tp) REVERT: L 365 THR cc_start: 0.8105 (p) cc_final: 0.7721 (p) REVERT: L 390 ASP cc_start: 0.8103 (p0) cc_final: 0.7184 (p0) REVERT: M 51 LEU cc_start: 0.8275 (mm) cc_final: 0.7952 (mm) REVERT: M 58 MET cc_start: 0.7059 (mtp) cc_final: 0.6598 (mtp) REVERT: M 85 VAL cc_start: 0.8199 (t) cc_final: 0.7605 (m) REVERT: M 118 VAL cc_start: 0.8433 (t) cc_final: 0.8047 (t) REVERT: M 119 VAL cc_start: 0.8338 (m) cc_final: 0.8036 (m) REVERT: M 126 THR cc_start: 0.8498 (p) cc_final: 0.8158 (p) REVERT: M 153 TYR cc_start: 0.6871 (m-80) cc_final: 0.6554 (m-80) REVERT: M 173 ASP cc_start: 0.7210 (p0) cc_final: 0.5812 (p0) REVERT: M 188 LYS cc_start: 0.8683 (tptt) cc_final: 0.8230 (ptmm) REVERT: M 191 GLU cc_start: 0.6780 (tt0) cc_final: 0.6292 (tt0) REVERT: M 193 LEU cc_start: 0.9297 (tt) cc_final: 0.8896 (tt) REVERT: M 220 MET cc_start: 0.6488 (mtt) cc_final: 0.6263 (mtt) REVERT: M 244 LEU cc_start: 0.8168 (mp) cc_final: 0.7558 (mp) REVERT: M 263 VAL cc_start: 0.9540 (t) cc_final: 0.9235 (p) REVERT: M 276 THR cc_start: 0.7431 (m) cc_final: 0.6914 (m) REVERT: M 284 ASP cc_start: 0.8309 (m-30) cc_final: 0.8078 (t0) REVERT: M 349 PHE cc_start: 0.7792 (m-80) cc_final: 0.7567 (m-80) REVERT: M 396 VAL cc_start: 0.9444 (t) cc_final: 0.8806 (t) REVERT: M 419 ILE cc_start: 0.7305 (mt) cc_final: 0.6814 (mt) REVERT: J 27 ILE cc_start: 0.7684 (tt) cc_final: 0.7453 (tt) REVERT: J 54 LYS cc_start: 0.8564 (mtmt) cc_final: 0.8339 (ttmt) REVERT: J 78 ILE cc_start: 0.8624 (pt) cc_final: 0.8407 (pt) REVERT: J 115 LEU cc_start: 0.6986 (pt) cc_final: 0.6720 (pt) REVERT: J 121 MET cc_start: 0.6694 (mmp) cc_final: 0.6152 (mmp) REVERT: J 157 ILE cc_start: 0.7631 (mt) cc_final: 0.7351 (mm) REVERT: J 158 LYS cc_start: 0.8424 (ptmt) cc_final: 0.8075 (ptmt) REVERT: J 173 LEU cc_start: 0.7892 (mt) cc_final: 0.7613 (mt) REVERT: J 195 LYS cc_start: 0.7615 (mtpt) cc_final: 0.7194 (mtmt) REVERT: J 268 VAL cc_start: 0.9033 (t) cc_final: 0.8743 (t) REVERT: J 328 LEU cc_start: 0.9484 (tp) cc_final: 0.9249 (mt) REVERT: J 384 LEU cc_start: 0.7755 (mt) cc_final: 0.7431 (mt) outliers start: 23 outliers final: 4 residues processed: 5211 average time/residue: 0.9688 time to fit residues: 8749.6687 Evaluate side-chains 4302 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 4297 time to evaluate : 8.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 1241 optimal weight: 0.4980 chunk 944 optimal weight: 0.7980 chunk 652 optimal weight: 10.0000 chunk 139 optimal weight: 3.9990 chunk 599 optimal weight: 6.9990 chunk 843 optimal weight: 0.6980 chunk 1260 optimal weight: 5.9990 chunk 1334 optimal weight: 9.9990 chunk 658 optimal weight: 0.4980 chunk 1194 optimal weight: 2.9990 chunk 359 optimal weight: 10.0000 overall best weight: 1.0982 ------------------------------------------------------------------------------- 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 ** a 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 94 HIS ** c 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 103 ASN ** 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 125 HIS c 173 GLN ** c 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 GLN ** d 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 114 GLN e 188 HIS ** f 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 90 GLN ** f 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 73 HIS ** g 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 127 ASN g 228 HIS i 64 HIS i 95 HIS ** j 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 208 GLN ** m 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 167 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 95 HIS n 246 GLN A 15 HIS ** A 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 41 ASN A 56 GLN A 92 ASN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 94 HIS ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 168 ASN ** C 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 4 ASN ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 59 ASN 2 229 GLN 3 32 GLN 3 38 ASN 3 89 GLN ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 55 GLN 4 78 GLN 4 147 HIS 5 160 ASN 5 241 HIS 6 9 GLN 6 57 ASN ** 6 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 182 HIS 7 212 ASN ** 7 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 244 ASN ** 7 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 38 GLN ** W 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 80 GLN W 150 ASN W 184 ASN V 124 ASN ** V 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 301 ASN T 48 ASN ** T 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 118 ASN X 38 ASN ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 434 GLN Z 549 ASN ** Z 721 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 763 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 771 HIS ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 300 ASN ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 352 ASN ** N 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 738 GLN N 747 HIS N 832 HIS N 899 ASN S 100 HIS S 122 ASN S 159 ASN S 206 GLN S 235 ASN S 472 HIS ** P 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 246 GLN ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 349 ASN ** P 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 248 ASN Q 280 ASN ** Q 420 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 314 ASN ** R 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 374 ASN R 385 ASN ** U 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 230 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 40 GLN O 177 GLN ** O 211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 95 HIS I 68 HIS ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 352 ASN I 365 HIS ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 HIS ** K 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 302 GLN ** L 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 393 ASN ** M 364 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 GLN J 123 HIS ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 376 HIS Total number of N/Q/H flips: 81 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6600 moved from start: 0.6528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 112340 Z= 0.229 Angle : 0.694 14.429 151827 Z= 0.368 Chirality : 0.045 0.325 17220 Planarity : 0.005 0.081 19584 Dihedral : 6.925 91.526 15373 Min Nonbonded Distance : 1.820 Molprobity Statistics. All-atom Clashscore : 17.34 Ramachandran Plot: Outliers : 0.26 % Allowed : 3.63 % Favored : 96.11 % Rotamer: Outliers : 0.08 % Allowed : 2.86 % Favored : 97.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.02 % 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: -0.47 (0.07), residues: 13924 helix: 0.65 (0.06), residues: 6693 sheet: -0.19 (0.11), residues: 1872 loop : -1.56 (0.08), residues: 5359 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.003 TRP M 376 HIS 0.016 0.001 HIS k 133 PHE 0.045 0.002 PHE S 461 TYR 0.045 0.002 TYR f 87 ARG 0.014 0.001 ARG K 393 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5126 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 5116 time to evaluate : 8.916 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 43 LEU cc_start: 0.7976 (tp) cc_final: 0.7704 (tp) REVERT: a 59 VAL cc_start: 0.8093 (m) cc_final: 0.7785 (m) REVERT: a 105 ARG cc_start: 0.8107 (tpt90) cc_final: 0.7711 (tpt90) REVERT: a 225 VAL cc_start: 0.7843 (t) cc_final: 0.7337 (t) REVERT: a 241 ILE cc_start: 0.8835 (pt) cc_final: 0.8162 (pt) REVERT: b 15 SER cc_start: 0.7154 (p) cc_final: 0.6913 (p) REVERT: b 37 ILE cc_start: 0.7058 (tp) cc_final: 0.6830 (tp) REVERT: b 86 VAL cc_start: 0.8421 (t) cc_final: 0.7718 (t) REVERT: b 118 MET cc_start: 0.6300 (mtt) cc_final: 0.5899 (mtt) REVERT: b 153 SER cc_start: 0.9281 (m) cc_final: 0.8986 (m) REVERT: b 185 LEU cc_start: 0.8334 (tp) cc_final: 0.7960 (tp) REVERT: b 187 ASP cc_start: 0.6937 (m-30) cc_final: 0.6214 (m-30) REVERT: c 24 TYR cc_start: 0.6093 (m-10) cc_final: 0.5374 (m-10) REVERT: c 92 ARG cc_start: 0.8807 (ttm110) cc_final: 0.8012 (ptp-110) REVERT: c 144 TYR cc_start: 0.7607 (m-10) cc_final: 0.6993 (m-10) REVERT: c 175 LEU cc_start: 0.8478 (mt) cc_final: 0.8124 (mt) REVERT: c 192 LEU cc_start: 0.8977 (tt) cc_final: 0.7283 (mt) REVERT: c 210 ARG cc_start: 0.4477 (ptp90) cc_final: 0.4139 (ptp90) REVERT: c 234 GLU cc_start: 0.7612 (pm20) cc_final: 0.7183 (pm20) REVERT: d 67 ILE cc_start: 0.8482 (mm) cc_final: 0.8282 (mm) REVERT: d 71 VAL cc_start: 0.7075 (m) cc_final: 0.6643 (m) REVERT: d 86 ILE cc_start: 0.8500 (mp) cc_final: 0.8147 (mp) REVERT: d 97 ARG cc_start: 0.7587 (tpp80) cc_final: 0.7363 (tpp80) REVERT: d 119 ARG cc_start: 0.7283 (ttp-110) cc_final: 0.6711 (ttp-170) REVERT: d 215 VAL cc_start: 0.8606 (p) cc_final: 0.8402 (m) REVERT: d 224 LEU cc_start: 0.5921 (tp) cc_final: 0.5682 (tp) REVERT: e 13 SER cc_start: 0.7397 (m) cc_final: 0.6771 (m) REVERT: e 42 THR cc_start: 0.8316 (p) cc_final: 0.7941 (p) REVERT: e 78 MET cc_start: 0.4779 (tmm) cc_final: 0.4347 (ppp) REVERT: e 82 THR cc_start: 0.8199 (p) cc_final: 0.7983 (p) REVERT: e 93 ARG cc_start: 0.8559 (mmt90) cc_final: 0.8305 (mmt90) REVERT: e 112 LEU cc_start: 0.8972 (tt) cc_final: 0.8750 (tt) REVERT: e 114 GLN cc_start: 0.8152 (tt0) cc_final: 0.7856 (tt0) REVERT: e 119 LEU cc_start: 0.7677 (tp) cc_final: 0.7413 (tp) REVERT: e 198 LEU cc_start: 0.8792 (mm) cc_final: 0.8086 (mm) REVERT: e 230 ILE cc_start: 0.8274 (mp) cc_final: 0.8045 (mp) REVERT: f 7 ASP cc_start: 0.6299 (m-30) cc_final: 0.6043 (m-30) REVERT: f 21 GLN cc_start: 0.7379 (mm-40) cc_final: 0.7179 (mm-40) REVERT: f 39 ARG cc_start: 0.7116 (ptt90) cc_final: 0.6565 (ptm160) REVERT: f 87 TYR cc_start: 0.8530 (t80) cc_final: 0.7916 (t80) REVERT: f 88 LEU cc_start: 0.8444 (tp) cc_final: 0.8009 (tp) REVERT: f 98 VAL cc_start: 0.8724 (t) cc_final: 0.8354 (t) REVERT: f 99 PHE cc_start: 0.8158 (m-80) cc_final: 0.7798 (m-10) REVERT: f 126 ARG cc_start: 0.5015 (ptp-110) cc_final: 0.4787 (ptp-110) REVERT: f 172 LEU cc_start: 0.8579 (mt) cc_final: 0.8071 (mt) REVERT: f 190 ILE cc_start: 0.7864 (mt) cc_final: 0.7465 (mt) REVERT: f 195 GLU cc_start: 0.6632 (pp20) cc_final: 0.6391 (tm-30) REVERT: f 222 PHE cc_start: 0.7848 (t80) cc_final: 0.7605 (t80) REVERT: g 74 ILE cc_start: 0.6953 (mm) cc_final: 0.6540 (mm) REVERT: g 151 LEU cc_start: 0.8234 (tp) cc_final: 0.7933 (tp) REVERT: g 176 LEU cc_start: 0.8237 (mt) cc_final: 0.7944 (mt) REVERT: g 200 ILE cc_start: 0.8013 (mm) cc_final: 0.7648 (mm) REVERT: h 16 THR cc_start: 0.9238 (p) cc_final: 0.8910 (t) REVERT: h 35 ILE cc_start: 0.8277 (mt) cc_final: 0.7943 (mt) REVERT: h 41 ASP cc_start: 0.7699 (m-30) cc_final: 0.7241 (m-30) REVERT: h 75 TYR cc_start: 0.7000 (t80) cc_final: 0.6782 (t80) REVERT: h 97 GLU cc_start: 0.8634 (pp20) cc_final: 0.7964 (pp20) REVERT: h 119 VAL cc_start: 0.9056 (t) cc_final: 0.8618 (t) REVERT: h 122 ILE cc_start: 0.8600 (mm) cc_final: 0.8369 (mm) REVERT: h 151 PHE cc_start: 0.8648 (t80) cc_final: 0.8350 (t80) REVERT: h 162 ASP cc_start: 0.8474 (m-30) cc_final: 0.7669 (m-30) REVERT: h 183 ARG cc_start: 0.7645 (mtp180) cc_final: 0.7253 (mtp85) REVERT: h 184 MET cc_start: 0.6247 (ttt) cc_final: 0.5466 (ttt) REVERT: h 195 LEU cc_start: 0.7644 (mt) cc_final: 0.7169 (mt) REVERT: i 88 ILE cc_start: 0.8926 (OUTLIER) cc_final: 0.7885 (tp) REVERT: i 94 LEU cc_start: 0.8598 (tp) cc_final: 0.8193 (tp) REVERT: i 109 LEU cc_start: 0.8742 (tp) cc_final: 0.8090 (tp) REVERT: i 111 MET cc_start: 0.8113 (ptm) cc_final: 0.7886 (ptm) REVERT: i 129 VAL cc_start: 0.8549 (t) cc_final: 0.8338 (t) REVERT: i 133 ASP cc_start: 0.8968 (m-30) cc_final: 0.8191 (m-30) REVERT: i 207 MET cc_start: 0.7527 (mmp) cc_final: 0.7099 (mmp) REVERT: i 214 GLU cc_start: 0.6679 (tm-30) cc_final: 0.6463 (tm-30) REVERT: i 225 ARG cc_start: 0.5866 (mmm160) cc_final: 0.5611 (mmm160) REVERT: i 232 TYR cc_start: 0.7918 (m-80) cc_final: 0.7272 (m-10) REVERT: j 61 THR cc_start: 0.9381 (p) cc_final: 0.8887 (p) REVERT: j 89 GLN cc_start: 0.8094 (mm110) cc_final: 0.7508 (mm110) REVERT: j 109 VAL cc_start: 0.8751 (t) cc_final: 0.8456 (t) REVERT: j 112 ILE cc_start: 0.8090 (mm) cc_final: 0.7431 (tp) REVERT: j 144 ASP cc_start: 0.7439 (p0) cc_final: 0.6504 (p0) REVERT: j 147 PHE cc_start: 0.6409 (m-80) cc_final: 0.5736 (m-80) REVERT: j 149 MET cc_start: 0.5984 (ttm) cc_final: 0.5414 (ttm) REVERT: j 152 SER cc_start: 0.9126 (p) cc_final: 0.8754 (p) REVERT: j 158 LEU cc_start: 0.8697 (tp) cc_final: 0.8205 (tp) REVERT: k 2 ASP cc_start: 0.8003 (m-30) cc_final: 0.7584 (m-30) REVERT: k 7 ILE cc_start: 0.8491 (tt) cc_final: 0.8196 (mm) REVERT: k 46 PHE cc_start: 0.7886 (p90) cc_final: 0.7409 (p90) REVERT: k 60 ILE cc_start: 0.9332 (mm) cc_final: 0.8825 (mm) REVERT: k 63 ASN cc_start: 0.8709 (m-40) cc_final: 0.7771 (t0) REVERT: k 78 GLN cc_start: 0.9519 (pm20) cc_final: 0.9170 (pm20) REVERT: k 83 PHE cc_start: 0.8289 (t80) cc_final: 0.7111 (t80) REVERT: k 85 ARG cc_start: 0.9042 (ttp80) cc_final: 0.8354 (ttp80) REVERT: k 86 GLN cc_start: 0.8040 (mt0) cc_final: 0.7817 (tt0) REVERT: k 93 ARG cc_start: 0.8345 (mmm-85) cc_final: 0.8097 (mmp80) REVERT: k 113 LYS cc_start: 0.8881 (ptpp) cc_final: 0.8321 (ptpt) REVERT: k 126 VAL cc_start: 0.8229 (m) cc_final: 0.7746 (m) REVERT: k 133 HIS cc_start: 0.6819 (m170) cc_final: 0.6197 (m170) REVERT: k 140 THR cc_start: 0.8703 (p) cc_final: 0.8082 (p) REVERT: k 158 LEU cc_start: 0.8494 (pp) cc_final: 0.8191 (pp) REVERT: k 168 LEU cc_start: 0.8961 (mt) cc_final: 0.8722 (mt) REVERT: k 169 GLU cc_start: 0.7599 (tt0) cc_final: 0.7097 (tt0) REVERT: k 170 LYS cc_start: 0.9073 (mmmt) cc_final: 0.8634 (tppt) REVERT: k 175 ASP cc_start: 0.8104 (t70) cc_final: 0.7722 (t0) REVERT: l 129 PHE cc_start: 0.8033 (t80) cc_final: 0.7444 (t80) REVERT: l 130 TRP cc_start: 0.7866 (m100) cc_final: 0.7347 (m100) REVERT: l 132 THR cc_start: 0.8813 (p) cc_final: 0.8322 (p) REVERT: l 156 LYS cc_start: 0.8748 (tttt) cc_final: 0.8470 (ttpt) REVERT: l 170 LEU cc_start: 0.7373 (tt) cc_final: 0.7087 (tt) REVERT: l 175 MET cc_start: 0.6990 (mmp) cc_final: 0.6714 (mmp) REVERT: l 206 SER cc_start: 0.9111 (p) cc_final: 0.8846 (p) REVERT: l 246 SER cc_start: 0.7175 (m) cc_final: 0.5472 (m) REVERT: l 258 ASP cc_start: 0.8750 (p0) cc_final: 0.8428 (p0) REVERT: m 13 TYR cc_start: 0.7898 (m-80) cc_final: 0.6731 (m-80) REVERT: m 35 THR cc_start: 0.8285 (p) cc_final: 0.8022 (p) REVERT: m 43 ILE cc_start: 0.8431 (mt) cc_final: 0.8225 (mt) REVERT: m 44 ASN cc_start: 0.7751 (m-40) cc_final: 0.7057 (m-40) REVERT: m 106 TYR cc_start: 0.7376 (t80) cc_final: 0.6718 (t80) REVERT: m 122 LEU cc_start: 0.8626 (mm) cc_final: 0.8418 (mm) REVERT: m 155 MET cc_start: 0.6980 (tmm) cc_final: 0.6358 (tmm) REVERT: m 161 GLN cc_start: 0.7628 (mm-40) cc_final: 0.6388 (mm-40) REVERT: m 185 VAL cc_start: 0.8734 (p) cc_final: 0.8420 (p) REVERT: m 201 GLU cc_start: 0.7495 (mt-10) cc_final: 0.7265 (mt-10) REVERT: m 222 LYS cc_start: 0.8010 (tmtt) cc_final: 0.7443 (ttmm) REVERT: n 42 THR cc_start: 0.8952 (m) cc_final: 0.8628 (p) REVERT: n 45 ILE cc_start: 0.8096 (pt) cc_final: 0.7458 (pt) REVERT: n 53 VAL cc_start: 0.7817 (t) cc_final: 0.7491 (t) REVERT: n 55 ILE cc_start: 0.7858 (tt) cc_final: 0.7647 (tt) REVERT: n 59 ASN cc_start: 0.7975 (m-40) cc_final: 0.7559 (p0) REVERT: n 75 LEU cc_start: 0.9069 (mt) cc_final: 0.8829 (mt) REVERT: n 76 ILE cc_start: 0.7914 (mm) cc_final: 0.7348 (mm) REVERT: n 81 ASN cc_start: 0.8221 (p0) cc_final: 0.7162 (t0) REVERT: n 86 ILE cc_start: 0.8905 (mm) cc_final: 0.8435 (mm) REVERT: n 94 GLN cc_start: 0.8988 (mp-120) cc_final: 0.8612 (mm-40) REVERT: n 99 LEU cc_start: 0.9267 (mt) cc_final: 0.8740 (mt) REVERT: n 103 LEU cc_start: 0.8462 (tp) cc_final: 0.8201 (tp) REVERT: n 104 VAL cc_start: 0.9235 (t) cc_final: 0.8946 (p) REVERT: n 107 ASN cc_start: 0.8314 (t0) cc_final: 0.8095 (t0) REVERT: n 131 THR cc_start: 0.9330 (p) cc_final: 0.9002 (p) REVERT: n 134 TYR cc_start: 0.7494 (t80) cc_final: 0.7034 (t80) REVERT: n 135 GLN cc_start: 0.8975 (pt0) cc_final: 0.8479 (tm-30) REVERT: n 139 LYS cc_start: 0.8725 (tptt) cc_final: 0.8367 (tptp) REVERT: n 145 ASN cc_start: 0.7743 (m110) cc_final: 0.7005 (m110) REVERT: n 160 LEU cc_start: 0.8250 (tp) cc_final: 0.8048 (tp) REVERT: n 188 LEU cc_start: 0.8744 (mt) cc_final: 0.7550 (mt) REVERT: n 210 ILE cc_start: 0.9060 (mm) cc_final: 0.8471 (mm) REVERT: n 246 GLN cc_start: 0.7579 (mm-40) cc_final: 0.6149 (mm-40) REVERT: A 25 LEU cc_start: 0.8397 (mt) cc_final: 0.8139 (mt) REVERT: A 27 GLN cc_start: 0.8724 (tt0) cc_final: 0.7844 (tt0) REVERT: A 96 ARG cc_start: 0.7414 (mmm-85) cc_final: 0.7192 (tpp80) REVERT: A 124 LEU cc_start: 0.9091 (tp) cc_final: 0.8715 (tp) REVERT: A 134 MET cc_start: 0.8445 (mpp) cc_final: 0.7778 (mtm) REVERT: A 143 PHE cc_start: 0.8426 (m-80) cc_final: 0.8200 (m-10) REVERT: A 166 TYR cc_start: 0.8562 (m-80) cc_final: 0.8006 (m-80) REVERT: A 197 GLU cc_start: 0.7483 (mm-30) cc_final: 0.7245 (mm-30) REVERT: A 211 ILE cc_start: 0.8908 (mt) cc_final: 0.8483 (mt) REVERT: A 214 LEU cc_start: 0.8581 (mp) cc_final: 0.8304 (mp) REVERT: A 250 GLU cc_start: 0.7215 (tm-30) cc_final: 0.6753 (tm-30) REVERT: B 21 ILE cc_start: 0.9098 (mt) cc_final: 0.8534 (tp) REVERT: B 32 VAL cc_start: 0.8678 (m) cc_final: 0.8355 (t) REVERT: B 40 THR cc_start: 0.9066 (p) cc_final: 0.8590 (p) REVERT: B 78 MET cc_start: 0.7901 (mtp) cc_final: 0.7668 (mtp) REVERT: B 110 LEU cc_start: 0.9237 (tp) cc_final: 0.8967 (tp) REVERT: B 145 PHE cc_start: 0.8417 (m-80) cc_final: 0.8100 (m-10) REVERT: B 152 PRO cc_start: 0.9218 (Cg_endo) cc_final: 0.8937 (Cg_exo) REVERT: B 166 LYS cc_start: 0.8186 (ptmt) cc_final: 0.7874 (ptmt) REVERT: B 172 LYS cc_start: 0.9106 (mmmt) cc_final: 0.8050 (mmmt) REVERT: B 176 GLU cc_start: 0.6362 (mm-30) cc_final: 0.5737 (mm-30) REVERT: B 220 ASP cc_start: 0.7078 (m-30) cc_final: 0.6711 (m-30) REVERT: B 221 LEU cc_start: 0.8657 (mt) cc_final: 0.8316 (mm) REVERT: B 230 ASP cc_start: 0.8504 (p0) cc_final: 0.8254 (p0) REVERT: B 238 LEU cc_start: 0.9090 (mp) cc_final: 0.8797 (mp) REVERT: B 241 GLN cc_start: 0.8663 (pp30) cc_final: 0.8440 (pp30) REVERT: C 38 ILE cc_start: 0.8633 (mt) cc_final: 0.8357 (mt) REVERT: C 46 LEU cc_start: 0.9032 (mt) cc_final: 0.8706 (mt) REVERT: C 56 LEU cc_start: 0.8668 (mt) cc_final: 0.7832 (mt) REVERT: C 57 LEU cc_start: 0.8806 (tp) cc_final: 0.8424 (tp) REVERT: C 66 LEU cc_start: 0.8630 (tt) cc_final: 0.8048 (tt) REVERT: C 106 ILE cc_start: 0.9336 (tt) cc_final: 0.9054 (tt) REVERT: C 111 LEU cc_start: 0.9379 (tp) cc_final: 0.9098 (tp) REVERT: C 124 GLN cc_start: 0.8058 (mm-40) cc_final: 0.7668 (mm-40) REVERT: C 137 TYR cc_start: 0.7870 (m-80) cc_final: 0.7613 (m-80) REVERT: C 179 ASP cc_start: 0.6715 (p0) cc_final: 0.6451 (p0) REVERT: C 213 PHE cc_start: 0.8014 (m-80) cc_final: 0.7663 (m-10) REVERT: C 235 ILE cc_start: 0.9214 (tt) cc_final: 0.8828 (tp) REVERT: D 19 GLN cc_start: 0.8986 (mm-40) cc_final: 0.8520 (mm110) REVERT: D 86 ILE cc_start: 0.8743 (mt) cc_final: 0.8475 (mt) REVERT: D 96 HIS cc_start: 0.8344 (t-90) cc_final: 0.7768 (t70) REVERT: D 105 THR cc_start: 0.8212 (m) cc_final: 0.7984 (m) REVERT: D 118 GLN cc_start: 0.8369 (tm-30) cc_final: 0.7931 (tm-30) REVERT: D 157 SER cc_start: 0.9136 (p) cc_final: 0.8465 (p) REVERT: D 167 ASN cc_start: 0.7502 (p0) cc_final: 0.7021 (p0) REVERT: D 171 VAL cc_start: 0.8284 (t) cc_final: 0.7982 (p) REVERT: E 48 LEU cc_start: 0.8945 (mt) cc_final: 0.8713 (mt) REVERT: E 59 LEU cc_start: 0.8275 (tt) cc_final: 0.7991 (tt) REVERT: E 88 MET cc_start: 0.8613 (tpt) cc_final: 0.8070 (tpt) REVERT: E 116 VAL cc_start: 0.9509 (t) cc_final: 0.9216 (t) REVERT: E 132 ARG cc_start: 0.5608 (mtt-85) cc_final: 0.5131 (mtt-85) REVERT: E 142 LEU cc_start: 0.8595 (mt) cc_final: 0.8225 (mt) REVERT: E 143 LEU cc_start: 0.8615 (mt) cc_final: 0.8200 (mt) REVERT: E 156 PHE cc_start: 0.8329 (m-80) cc_final: 0.7887 (m-80) REVERT: E 184 LEU cc_start: 0.8981 (mt) cc_final: 0.7623 (mt) REVERT: E 195 GLU cc_start: 0.6861 (pt0) cc_final: 0.6544 (tp30) REVERT: E 202 LYS cc_start: 0.8054 (pttm) cc_final: 0.7786 (ptpp) REVERT: E 203 ILE cc_start: 0.8835 (mt) cc_final: 0.8411 (mt) REVERT: E 224 LYS cc_start: 0.9229 (pttp) cc_final: 0.8936 (ptmm) REVERT: E 236 THR cc_start: 0.8983 (p) cc_final: 0.8767 (p) REVERT: F 21 GLN cc_start: 0.8738 (mm-40) cc_final: 0.8490 (mp10) REVERT: F 66 CYS cc_start: 0.9119 (t) cc_final: 0.8174 (t) REVERT: F 87 TYR cc_start: 0.9018 (t80) cc_final: 0.8744 (t80) REVERT: F 88 LEU cc_start: 0.8599 (tp) cc_final: 0.7847 (tp) REVERT: F 94 TYR cc_start: 0.8197 (t80) cc_final: 0.7910 (t80) REVERT: F 103 LEU cc_start: 0.9214 (tp) cc_final: 0.9009 (tp) REVERT: F 133 LEU cc_start: 0.8694 (mt) cc_final: 0.8375 (mt) REVERT: F 172 LEU cc_start: 0.9194 (mm) cc_final: 0.8720 (mm) REVERT: F 194 VAL cc_start: 0.8983 (t) cc_final: 0.8646 (t) REVERT: G 20 ARG cc_start: 0.8280 (mtm110) cc_final: 0.8006 (mtm110) REVERT: G 29 LYS cc_start: 0.8814 (mtpt) cc_final: 0.7817 (ttmm) REVERT: G 60 VAL cc_start: 0.9428 (t) cc_final: 0.8395 (t) REVERT: G 103 TYR cc_start: 0.7861 (m-80) cc_final: 0.7444 (m-10) REVERT: G 194 LYS cc_start: 0.9226 (mttt) cc_final: 0.9008 (mtmm) REVERT: G 212 PHE cc_start: 0.6997 (p90) cc_final: 0.6145 (p90) REVERT: 1 23 LEU cc_start: 0.8927 (mp) cc_final: 0.8535 (mp) REVERT: 1 35 ILE cc_start: 0.7241 (mp) cc_final: 0.6663 (mp) REVERT: 1 37 ASN cc_start: 0.8504 (t0) cc_final: 0.8255 (t0) REVERT: 1 90 VAL cc_start: 0.9292 (t) cc_final: 0.9067 (t) REVERT: 1 94 LEU cc_start: 0.9214 (mt) cc_final: 0.8907 (tp) REVERT: 1 96 TYR cc_start: 0.7702 (t80) cc_final: 0.7361 (t80) REVERT: 1 97 GLU cc_start: 0.7505 (mm-30) cc_final: 0.7099 (mm-30) REVERT: 1 165 LYS cc_start: 0.9117 (tttm) cc_final: 0.8401 (mtpp) REVERT: 1 172 ILE cc_start: 0.9614 (mm) cc_final: 0.9310 (mm) REVERT: 1 183 ARG cc_start: 0.8441 (tpp-160) cc_final: 0.7975 (ttm-80) REVERT: 1 186 VAL cc_start: 0.8528 (t) cc_final: 0.8286 (t) REVERT: 2 31 THR cc_start: 0.8211 (p) cc_final: 0.7858 (p) REVERT: 2 93 GLU cc_start: 0.7621 (tp30) cc_final: 0.7301 (tp30) REVERT: 2 100 SER cc_start: 0.9549 (m) cc_final: 0.9119 (p) REVERT: 2 101 ARG cc_start: 0.9035 (ptp-110) cc_final: 0.8637 (ptm160) REVERT: 2 112 LEU cc_start: 0.9253 (tp) cc_final: 0.9035 (tp) REVERT: 2 116 LEU cc_start: 0.9509 (mt) cc_final: 0.9158 (mt) REVERT: 2 120 GLN cc_start: 0.8925 (mm110) cc_final: 0.8529 (tp-100) REVERT: 2 145 HIS cc_start: 0.7893 (m-70) cc_final: 0.7599 (m170) REVERT: 2 170 HIS cc_start: 0.7812 (m-70) cc_final: 0.7477 (m-70) REVERT: 2 177 LYS cc_start: 0.9055 (tmmt) cc_final: 0.8713 (ptmm) REVERT: 2 179 GLU cc_start: 0.8216 (mp0) cc_final: 0.7739 (mp0) REVERT: 2 207 MET cc_start: 0.5746 (ttt) cc_final: 0.5385 (ttt) REVERT: 2 208 GLU cc_start: 0.6833 (mt-10) cc_final: 0.6368 (mt-10) REVERT: 2 253 GLN cc_start: 0.6824 (mm-40) cc_final: 0.6372 (mm-40) REVERT: 3 6 SER cc_start: 0.9508 (p) cc_final: 0.9174 (m) REVERT: 3 7 ILE cc_start: 0.9051 (mm) cc_final: 0.8775 (mp) REVERT: 3 34 LEU cc_start: 0.8609 (tp) cc_final: 0.8268 (tp) REVERT: 3 63 LEU cc_start: 0.9275 (mt) cc_final: 0.8771 (mt) REVERT: 3 75 LYS cc_start: 0.9140 (tppt) cc_final: 0.8868 (tppt) REVERT: 3 88 THR cc_start: 0.9081 (p) cc_final: 0.8837 (p) REVERT: 3 96 TYR cc_start: 0.8144 (t80) cc_final: 0.7144 (t80) REVERT: 3 158 LEU cc_start: 0.8270 (mt) cc_final: 0.7556 (tp) REVERT: 3 166 THR cc_start: 0.8208 (m) cc_final: 0.8002 (m) REVERT: 3 167 ILE cc_start: 0.8965 (tt) cc_final: 0.8708 (tt) REVERT: 3 172 LEU cc_start: 0.8774 (mt) cc_final: 0.7426 (mt) REVERT: 3 200 LEU cc_start: 0.8832 (mp) cc_final: 0.8500 (mp) REVERT: 4 63 ASN cc_start: 0.9335 (m-40) cc_final: 0.8991 (m-40) REVERT: 4 80 VAL cc_start: 0.8976 (t) cc_final: 0.8640 (t) REVERT: 4 85 ARG cc_start: 0.9053 (ttp80) cc_final: 0.8214 (ttp80) REVERT: 4 112 ASN cc_start: 0.8027 (m-40) cc_final: 0.7327 (p0) REVERT: 4 155 GLU cc_start: 0.9053 (pm20) cc_final: 0.8630 (pm20) REVERT: 4 168 LEU cc_start: 0.8552 (tt) cc_final: 0.8148 (tt) REVERT: 4 186 LYS cc_start: 0.7680 (pttt) cc_final: 0.7135 (ptmm) REVERT: 5 91 VAL cc_start: 0.7729 (m) cc_final: 0.7319 (m) REVERT: 5 108 LYS cc_start: 0.8461 (mttp) cc_final: 0.8071 (mmtp) REVERT: 5 111 GLU cc_start: 0.8012 (mm-30) cc_final: 0.7301 (mm-30) REVERT: 5 130 TRP cc_start: 0.8840 (m100) cc_final: 0.8045 (m100) REVERT: 5 131 GLU cc_start: 0.7439 (pt0) cc_final: 0.7167 (pt0) REVERT: 5 156 LYS cc_start: 0.8745 (tttp) cc_final: 0.8295 (tttp) REVERT: 5 158 LEU cc_start: 0.9061 (tp) cc_final: 0.8811 (tt) REVERT: 5 182 LYS cc_start: 0.8078 (tptt) cc_final: 0.7620 (tptm) REVERT: 5 183 GLU cc_start: 0.6835 (tm-30) cc_final: 0.6591 (tm-30) REVERT: 5 222 ASP cc_start: 0.8401 (m-30) cc_final: 0.8052 (m-30) REVERT: 5 242 ARG cc_start: 0.6935 (mmm-85) cc_final: 0.5871 (mmt-90) REVERT: 5 260 TRP cc_start: 0.6915 (p-90) cc_final: 0.6349 (p-90) REVERT: 5 261 ILE cc_start: 0.7438 (mt) cc_final: 0.6744 (mt) REVERT: 5 265 ASN cc_start: 0.8363 (t0) cc_final: 0.8155 (t0) REVERT: 6 37 ASN cc_start: 0.8586 (t0) cc_final: 0.7885 (m110) REVERT: 6 41 TYR cc_start: 0.7795 (m-80) cc_final: 0.7581 (m-10) REVERT: 6 44 ASN cc_start: 0.8837 (m110) cc_final: 0.7633 (m-40) REVERT: 6 47 TYR cc_start: 0.8554 (t80) cc_final: 0.7852 (t80) REVERT: 6 60 MET cc_start: 0.7560 (ttm) cc_final: 0.7209 (ttm) REVERT: 6 85 PHE cc_start: 0.9013 (m-10) cc_final: 0.8799 (m-80) REVERT: 6 101 ILE cc_start: 0.9377 (mt) cc_final: 0.9166 (mt) REVERT: 6 125 ASP cc_start: 0.8525 (m-30) cc_final: 0.8058 (m-30) REVERT: 6 127 LYS cc_start: 0.9446 (mtmt) cc_final: 0.9168 (mtpt) REVERT: 6 161 GLN cc_start: 0.8052 (mm-40) cc_final: 0.7120 (mm110) REVERT: 6 163 ASN cc_start: 0.7728 (t0) cc_final: 0.7393 (t0) REVERT: 6 186 GLU cc_start: 0.8878 (pm20) cc_final: 0.7760 (pm20) REVERT: 6 190 LYS cc_start: 0.8651 (mtmt) cc_final: 0.8246 (mttm) REVERT: 6 200 THR cc_start: 0.8572 (m) cc_final: 0.8226 (m) REVERT: 6 206 VAL cc_start: 0.8169 (t) cc_final: 0.7935 (t) REVERT: 6 210 LEU cc_start: 0.7762 (tp) cc_final: 0.7449 (tp) REVERT: 6 214 ILE cc_start: 0.8728 (mp) cc_final: 0.8400 (mp) REVERT: 6 215 VAL cc_start: 0.9030 (t) cc_final: 0.8756 (t) REVERT: 6 227 LEU cc_start: 0.8613 (tp) cc_final: 0.8245 (tp) REVERT: 7 59 ASN cc_start: 0.7790 (p0) cc_final: 0.7446 (p0) REVERT: 7 74 ARG cc_start: 0.7948 (mtp180) cc_final: 0.7335 (mtp180) REVERT: 7 86 ILE cc_start: 0.9278 (mt) cc_final: 0.9043 (mt) REVERT: 7 90 ILE cc_start: 0.8741 (mp) cc_final: 0.8349 (mp) REVERT: 7 128 TYR cc_start: 0.8737 (t80) cc_final: 0.8417 (t80) REVERT: 7 148 ILE cc_start: 0.8612 (mt) cc_final: 0.8341 (mt) REVERT: 7 154 SER cc_start: 0.8524 (m) cc_final: 0.7765 (t) REVERT: 7 183 MET cc_start: 0.6749 (mtt) cc_final: 0.6456 (mtt) REVERT: 7 185 ASN cc_start: 0.8671 (t0) cc_final: 0.8021 (t0) REVERT: 7 189 ARG cc_start: 0.8379 (ttm170) cc_final: 0.8089 (mmm-85) REVERT: 7 198 ILE cc_start: 0.9265 (mm) cc_final: 0.8965 (mm) REVERT: 7 212 ASN cc_start: 0.8037 (m-40) cc_final: 0.7771 (m110) REVERT: 7 220 ARG cc_start: 0.7170 (tpp-160) cc_final: 0.6945 (mmt-90) REVERT: 7 224 SER cc_start: 0.9093 (m) cc_final: 0.8824 (m) REVERT: 7 253 ASP cc_start: 0.6576 (p0) cc_final: 0.5992 (p0) REVERT: 7 259 LYS cc_start: 0.8539 (mmmm) cc_final: 0.7883 (pttt) REVERT: W 80 GLN cc_start: 0.8012 (tp-100) cc_final: 0.7794 (tp40) REVERT: W 126 ILE cc_start: 0.9118 (mt) cc_final: 0.8010 (mt) REVERT: W 137 VAL cc_start: 0.7628 (t) cc_final: 0.6954 (t) REVERT: V 29 ILE cc_start: 0.9125 (mt) cc_final: 0.8585 (mt) REVERT: V 35 LEU cc_start: 0.9092 (mp) cc_final: 0.8439 (mp) REVERT: V 39 LYS cc_start: 0.9186 (tttm) cc_final: 0.8448 (tppt) REVERT: V 54 LEU cc_start: 0.7930 (tt) cc_final: 0.7718 (tt) REVERT: V 68 VAL cc_start: 0.8037 (m) cc_final: 0.7824 (m) REVERT: V 84 ASP cc_start: 0.3951 (t70) cc_final: 0.3624 (t70) REVERT: V 85 ASP cc_start: 0.7488 (p0) cc_final: 0.7160 (p0) REVERT: V 88 GLN cc_start: 0.8531 (pt0) cc_final: 0.7859 (pp30) REVERT: V 126 GLN cc_start: 0.8425 (tp40) cc_final: 0.6874 (tp-100) REVERT: V 130 GLU cc_start: 0.7862 (tp30) cc_final: 0.7332 (tp30) REVERT: V 137 VAL cc_start: 0.8779 (p) cc_final: 0.8409 (p) REVERT: V 154 ASP cc_start: 0.7673 (p0) cc_final: 0.7062 (p0) REVERT: V 158 LEU cc_start: 0.8937 (mm) cc_final: 0.8530 (mm) REVERT: V 203 TYR cc_start: 0.8569 (m-80) cc_final: 0.8126 (m-80) REVERT: V 210 THR cc_start: 0.8590 (p) cc_final: 0.8271 (p) REVERT: V 236 SER cc_start: 0.9250 (m) cc_final: 0.8910 (p) REVERT: V 238 LEU cc_start: 0.8812 (tp) cc_final: 0.8413 (tp) REVERT: T 112 ASN cc_start: 0.8071 (t0) cc_final: 0.7670 (t0) REVERT: T 146 ILE cc_start: 0.8701 (mt) cc_final: 0.8244 (tp) REVERT: T 149 ASP cc_start: 0.7507 (t0) cc_final: 0.7044 (t0) REVERT: T 200 LEU cc_start: 0.6892 (mt) cc_final: 0.6619 (tp) REVERT: T 262 LYS cc_start: 0.8978 (mttp) cc_final: 0.8579 (mmtp) REVERT: T 266 TYR cc_start: 0.8615 (m-80) cc_final: 0.7969 (m-80) REVERT: T 268 ILE cc_start: 0.8569 (pt) cc_final: 0.8247 (pt) REVERT: Y 70 ASP cc_start: 0.6771 (t0) cc_final: 0.6063 (t0) REVERT: Z 10 GLN cc_start: 0.0719 (tm-30) cc_final: -0.0653 (tp40) REVERT: Z 124 MET cc_start: 0.2393 (mmm) cc_final: 0.1561 (tpt) REVERT: Z 246 CYS cc_start: 0.5409 (p) cc_final: 0.4763 (t) REVERT: Z 249 MET cc_start: 0.0046 (mmp) cc_final: -0.1509 (ptp) REVERT: Z 272 TYR cc_start: 0.4839 (m-80) cc_final: 0.4407 (m-80) REVERT: Z 501 LYS cc_start: 0.4432 (mmmm) cc_final: 0.2863 (pttm) REVERT: Z 575 MET cc_start: 0.2859 (mmt) cc_final: 0.2253 (tpp) REVERT: Z 756 MET cc_start: 0.6488 (mtm) cc_final: 0.3559 (mmp) REVERT: Z 775 MET cc_start: 0.2949 (ttp) cc_final: 0.2711 (ttp) REVERT: Z 790 MET cc_start: 0.5782 (mpp) cc_final: 0.5499 (mtt) REVERT: Z 837 TYR cc_start: -0.0305 (m-80) cc_final: -0.0971 (m-80) REVERT: N 102 VAL cc_start: 0.9334 (t) cc_final: 0.8944 (t) REVERT: N 108 MET cc_start: 0.7319 (ttm) cc_final: 0.7093 (ttm) REVERT: N 185 ILE cc_start: 0.7008 (pt) cc_final: 0.6706 (pt) REVERT: N 190 LEU cc_start: 0.8836 (tp) cc_final: 0.8375 (tt) REVERT: N 334 VAL cc_start: 0.9052 (t) cc_final: 0.8093 (t) REVERT: N 340 HIS cc_start: 0.7787 (m170) cc_final: 0.7157 (m-70) REVERT: N 379 LEU cc_start: 0.7352 (mm) cc_final: 0.6844 (tp) REVERT: N 386 MET cc_start: 0.7510 (tpp) cc_final: 0.7152 (tmm) REVERT: N 408 LEU cc_start: 0.8839 (tp) cc_final: 0.8437 (tp) REVERT: N 500 ASP cc_start: 0.8614 (p0) cc_final: 0.7887 (p0) REVERT: N 507 GLU cc_start: 0.7894 (mp0) cc_final: 0.6208 (mm-30) REVERT: N 521 LEU cc_start: 0.8991 (mt) cc_final: 0.8614 (mt) REVERT: N 524 ILE cc_start: 0.8426 (mt) cc_final: 0.8070 (mt) REVERT: N 538 LYS cc_start: 0.8312 (mtpp) cc_final: 0.7711 (ttpp) REVERT: N 548 ARG cc_start: 0.8925 (mtm180) cc_final: 0.8445 (ptp-170) REVERT: N 613 HIS cc_start: 0.6083 (m170) cc_final: 0.5436 (m170) REVERT: N 638 ILE cc_start: 0.8052 (mt) cc_final: 0.7806 (mt) REVERT: N 642 ASP cc_start: 0.6913 (m-30) cc_final: 0.6581 (m-30) REVERT: N 657 MET cc_start: 0.8588 (mtm) cc_final: 0.8212 (mtm) REVERT: N 674 GLN cc_start: 0.8795 (mp10) cc_final: 0.8462 (mp10) REVERT: N 736 PHE cc_start: 0.8529 (t80) cc_final: 0.8197 (t80) REVERT: N 739 PHE cc_start: 0.7477 (p90) cc_final: 0.7018 (p90) REVERT: N 748 PHE cc_start: 0.8077 (m-80) cc_final: 0.6427 (m-80) REVERT: N 907 ASP cc_start: 0.6275 (t0) cc_final: 0.5964 (t0) REVERT: S 37 VAL cc_start: 0.7664 (t) cc_final: 0.6897 (m) REVERT: S 131 THR cc_start: 0.2617 (m) cc_final: 0.2332 (m) REVERT: S 134 ILE cc_start: 0.5379 (mm) cc_final: 0.4668 (mm) REVERT: S 136 CYS cc_start: 0.8486 (m) cc_final: 0.8109 (m) REVERT: S 144 LEU cc_start: 0.8631 (mt) cc_final: 0.8065 (mt) REVERT: S 148 ASP cc_start: 0.7573 (m-30) cc_final: 0.7192 (t0) REVERT: S 274 PHE cc_start: 0.8023 (t80) cc_final: 0.7800 (t80) REVERT: S 315 LYS cc_start: 0.8581 (mttm) cc_final: 0.7938 (mmtt) REVERT: S 321 GLN cc_start: 0.8037 (mt0) cc_final: 0.7710 (tt0) REVERT: S 322 LEU cc_start: 0.8873 (mm) cc_final: 0.8663 (mm) REVERT: S 328 PRO cc_start: 0.8991 (Cg_endo) cc_final: 0.8659 (Cg_exo) REVERT: S 338 MET cc_start: 0.6018 (mpp) cc_final: 0.5817 (mpp) REVERT: S 348 LEU cc_start: 0.9320 (mt) cc_final: 0.8974 (mt) REVERT: S 359 LYS cc_start: 0.7916 (mmpt) cc_final: 0.7336 (mmmt) REVERT: S 367 TYR cc_start: 0.8396 (m-10) cc_final: 0.7456 (m-80) REVERT: S 436 ILE cc_start: 0.7591 (mt) cc_final: 0.7351 (mt) REVERT: S 453 ASP cc_start: 0.7125 (m-30) cc_final: 0.6820 (m-30) REVERT: S 460 VAL cc_start: 0.9333 (t) cc_final: 0.8857 (t) REVERT: S 469 ASN cc_start: 0.8251 (m-40) cc_final: 0.7813 (m110) REVERT: P 1 MET cc_start: 0.2350 (mmt) cc_final: 0.1580 (mmt) REVERT: P 101 MET cc_start: 0.7936 (mtp) cc_final: 0.7412 (ttp) REVERT: P 120 GLU cc_start: 0.8099 (tm-30) cc_final: 0.7728 (tm-30) REVERT: P 123 ARG cc_start: 0.7088 (ttp-170) cc_final: 0.6761 (ttp-170) REVERT: P 171 MET cc_start: 0.8839 (ppp) cc_final: 0.8224 (ppp) REVERT: P 180 ILE cc_start: 0.9294 (OUTLIER) cc_final: 0.9074 (mp) REVERT: P 229 LEU cc_start: 0.8808 (mt) cc_final: 0.8017 (mm) REVERT: P 246 GLN cc_start: 0.6968 (OUTLIER) cc_final: 0.6577 (pp30) REVERT: P 265 VAL cc_start: 0.9387 (m) cc_final: 0.9050 (p) REVERT: P 340 ASP cc_start: 0.5983 (t0) cc_final: 0.5214 (t0) REVERT: P 369 LEU cc_start: 0.8888 (mm) cc_final: 0.8612 (mm) REVERT: P 393 VAL cc_start: 0.7786 (t) cc_final: 0.7300 (t) REVERT: Q 65 TYR cc_start: 0.5588 (m-80) cc_final: 0.4166 (m-80) REVERT: Q 86 MET cc_start: 0.5324 (mmm) cc_final: 0.4041 (ppp) REVERT: Q 144 LEU cc_start: 0.9021 (mt) cc_final: 0.8799 (mt) REVERT: Q 162 LEU cc_start: 0.6550 (tp) cc_final: 0.6286 (tp) REVERT: Q 174 LEU cc_start: 0.7797 (mt) cc_final: 0.7469 (mt) REVERT: Q 185 TYR cc_start: 0.6624 (m-80) cc_final: 0.6319 (m-80) REVERT: Q 213 GLN cc_start: 0.8733 (mp10) cc_final: 0.8260 (mm-40) REVERT: Q 225 LEU cc_start: 0.8691 (tp) cc_final: 0.8384 (tp) REVERT: Q 239 PHE cc_start: 0.7228 (m-80) cc_final: 0.6767 (m-80) REVERT: Q 243 PHE cc_start: 0.5247 (t80) cc_final: 0.4213 (t80) REVERT: Q 265 MET cc_start: 0.7917 (mpp) cc_final: 0.6639 (mmm) REVERT: Q 271 MET cc_start: 0.8746 (mmm) cc_final: 0.8233 (ttt) REVERT: Q 272 LEU cc_start: 0.8520 (mt) cc_final: 0.8262 (mt) REVERT: Q 275 ILE cc_start: 0.8426 (pt) cc_final: 0.7928 (mp) REVERT: Q 311 LEU cc_start: 0.8094 (mp) cc_final: 0.7731 (mp) REVERT: Q 366 ILE cc_start: 0.8097 (pt) cc_final: 0.7892 (pt) REVERT: Q 382 LEU cc_start: 0.9181 (mm) cc_final: 0.8965 (mm) REVERT: Q 413 LEU cc_start: 0.9185 (mt) cc_final: 0.8702 (mt) REVERT: Q 420 ASN cc_start: 0.8037 (m110) cc_final: 0.7759 (m110) REVERT: Q 429 LYS cc_start: 0.8578 (tttm) cc_final: 0.8122 (tptp) REVERT: R 31 PHE cc_start: 0.7227 (t80) cc_final: 0.6936 (t80) REVERT: R 55 LYS cc_start: 0.8539 (mptt) cc_final: 0.8296 (mmtt) REVERT: R 149 ASN cc_start: 0.7912 (m-40) cc_final: 0.7447 (m-40) REVERT: R 167 LYS cc_start: 0.8160 (tmmt) cc_final: 0.7657 (tttm) REVERT: R 185 LEU cc_start: 0.9008 (mp) cc_final: 0.8775 (mt) REVERT: R 216 ILE cc_start: 0.8389 (mt) cc_final: 0.8018 (mt) REVERT: R 219 LEU cc_start: 0.9242 (tp) cc_final: 0.8971 (tp) REVERT: R 224 PHE cc_start: 0.7408 (m-80) cc_final: 0.6793 (m-80) REVERT: R 244 THR cc_start: 0.7891 (p) cc_final: 0.7217 (p) REVERT: R 275 GLU cc_start: 0.7465 (pm20) cc_final: 0.6999 (pm20) REVERT: R 292 LEU cc_start: 0.8938 (tp) cc_final: 0.8252 (tp) REVERT: R 308 LEU cc_start: 0.8360 (tp) cc_final: 0.8052 (tp) REVERT: R 382 ASP cc_start: 0.8388 (t0) cc_final: 0.7173 (m-30) REVERT: R 403 LEU cc_start: 0.8906 (tt) cc_final: 0.8636 (tt) REVERT: U 1 MET cc_start: 0.4865 (tpp) cc_final: 0.4365 (tpp) REVERT: U 6 GLU cc_start: 0.5869 (tt0) cc_final: 0.4864 (tt0) REVERT: U 7 LYS cc_start: 0.8053 (mmtp) cc_final: 0.7249 (mmtp) REVERT: U 32 ARG cc_start: 0.8228 (mmt180) cc_final: 0.7595 (mmt90) REVERT: U 37 ILE cc_start: 0.8475 (mt) cc_final: 0.8186 (mt) REVERT: U 45 THR cc_start: 0.9103 (m) cc_final: 0.8839 (m) REVERT: U 46 ILE cc_start: 0.8246 (mm) cc_final: 0.7917 (mm) REVERT: U 70 HIS cc_start: 0.7294 (m-70) cc_final: 0.6577 (m-70) REVERT: U 90 ILE cc_start: 0.8122 (pt) cc_final: 0.7529 (pt) REVERT: U 92 TRP cc_start: 0.8272 (p-90) cc_final: 0.6902 (p-90) REVERT: U 93 TYR cc_start: 0.7630 (p90) cc_final: 0.6944 (p90) REVERT: U 104 LEU cc_start: 0.8608 (tp) cc_final: 0.8361 (tp) REVERT: U 112 LYS cc_start: 0.8010 (pttt) cc_final: 0.7407 (pttp) REVERT: U 116 ASN cc_start: 0.6178 (m-40) cc_final: 0.5679 (m-40) REVERT: U 138 VAL cc_start: 0.7668 (p) cc_final: 0.7349 (p) REVERT: U 160 THR cc_start: 0.6728 (m) cc_final: 0.6367 (m) REVERT: U 167 GLU cc_start: 0.8061 (mt-10) cc_final: 0.6269 (mt-10) REVERT: U 172 GLU cc_start: 0.8719 (pt0) cc_final: 0.8144 (pt0) REVERT: U 188 ILE cc_start: 0.8865 (mt) cc_final: 0.8476 (mt) REVERT: U 198 LYS cc_start: 0.8677 (mtmm) cc_final: 0.8408 (mttp) REVERT: U 204 LEU cc_start: 0.8150 (tp) cc_final: 0.7943 (tp) REVERT: U 233 PHE cc_start: 0.7321 (m-80) cc_final: 0.6312 (m-80) REVERT: U 272 GLU cc_start: 0.7234 (tt0) cc_final: 0.7002 (tt0) REVERT: O 82 LEU cc_start: 0.7088 (tp) cc_final: 0.6229 (tp) REVERT: O 102 LEU cc_start: 0.7339 (tp) cc_final: 0.5614 (tp) REVERT: O 149 LEU cc_start: 0.8183 (mp) cc_final: 0.6926 (mp) REVERT: O 195 TYR cc_start: 0.6649 (t80) cc_final: 0.6145 (t80) REVERT: O 198 THR cc_start: 0.8716 (p) cc_final: 0.8401 (p) REVERT: O 199 LEU cc_start: 0.8785 (mt) cc_final: 0.8117 (pp) REVERT: O 222 LEU cc_start: 0.7530 (mt) cc_final: 0.6730 (mt) REVERT: O 294 MET cc_start: 0.5910 (mtt) cc_final: 0.5407 (mtt) REVERT: O 332 ILE cc_start: 0.8972 (tp) cc_final: 0.8247 (tp) REVERT: O 351 SER cc_start: 0.8591 (m) cc_final: 0.8232 (p) REVERT: O 377 VAL cc_start: 0.9575 (p) cc_final: 0.9240 (m) REVERT: H 105 ILE cc_start: 0.7092 (tt) cc_final: 0.6260 (tt) REVERT: H 172 MET cc_start: 0.7241 (ptm) cc_final: 0.6906 (ptm) REVERT: H 209 SER cc_start: 0.8182 (m) cc_final: 0.7964 (t) REVERT: H 227 LEU cc_start: 0.7388 (mt) cc_final: 0.7107 (mt) REVERT: H 238 LEU cc_start: 0.6827 (mt) cc_final: 0.6343 (mt) REVERT: H 240 ILE cc_start: 0.6973 (pt) cc_final: 0.6692 (mt) REVERT: H 349 ILE cc_start: 0.6447 (tp) cc_final: 0.6243 (tp) REVERT: H 382 LEU cc_start: 0.7216 (tp) cc_final: 0.6715 (tp) REVERT: H 383 GLU cc_start: 0.7147 (mp0) cc_final: 0.6896 (mp0) REVERT: H 398 VAL cc_start: 0.8065 (p) cc_final: 0.7780 (p) REVERT: H 443 PHE cc_start: 0.7280 (m-80) cc_final: 0.6743 (m-80) REVERT: H 464 MET cc_start: 0.5908 (mmt) cc_final: 0.4756 (mmt) REVERT: I 115 ASP cc_start: 0.8218 (p0) cc_final: 0.8008 (p0) REVERT: I 173 MET cc_start: 0.6722 (mmt) cc_final: 0.5850 (mmp) REVERT: I 217 LYS cc_start: 0.7393 (ptpt) cc_final: 0.6505 (ptmt) REVERT: I 281 ILE cc_start: 0.7729 (mt) cc_final: 0.6609 (mt) REVERT: I 339 ILE cc_start: 0.9046 (pt) cc_final: 0.8821 (pt) REVERT: K 63 LEU cc_start: 0.9257 (tp) cc_final: 0.9032 (tp) REVERT: K 69 LYS cc_start: 0.8448 (mtmm) cc_final: 0.8062 (tppt) REVERT: K 71 GLU cc_start: 0.7442 (mt-10) cc_final: 0.6534 (mt-10) REVERT: K 75 LEU cc_start: 0.9128 (mt) cc_final: 0.8689 (mt) REVERT: K 99 PHE cc_start: 0.8686 (t80) cc_final: 0.8272 (t80) REVERT: K 134 SER cc_start: 0.7288 (p) cc_final: 0.6657 (p) REVERT: K 179 MET cc_start: 0.6783 (tmm) cc_final: 0.6420 (tmm) REVERT: K 183 GLU cc_start: 0.6427 (pt0) cc_final: 0.4595 (tt0) REVERT: K 219 LYS cc_start: 0.9108 (mtmm) cc_final: 0.7540 (mmtm) REVERT: K 257 VAL cc_start: 0.6360 (t) cc_final: 0.6091 (t) REVERT: K 283 ASP cc_start: 0.9235 (p0) cc_final: 0.8911 (p0) REVERT: K 299 LEU cc_start: 0.8262 (tp) cc_final: 0.7400 (tp) REVERT: K 313 LYS cc_start: 0.7515 (mtmm) cc_final: 0.7080 (mttt) REVERT: K 318 THR cc_start: 0.9051 (t) cc_final: 0.8706 (m) REVERT: K 322 ASP cc_start: 0.6376 (p0) cc_final: 0.5879 (p0) REVERT: K 338 ILE cc_start: 0.9312 (mp) cc_final: 0.8662 (mm) REVERT: K 386 ILE cc_start: 0.8827 (mt) cc_final: 0.8509 (mt) REVERT: K 387 MET cc_start: 0.8940 (mmm) cc_final: 0.8398 (mmm) REVERT: K 388 GLN cc_start: 0.8891 (mm110) cc_final: 0.8270 (mm110) REVERT: K 395 VAL cc_start: 0.9360 (p) cc_final: 0.8638 (p) REVERT: K 398 ASN cc_start: 0.7939 (t0) cc_final: 0.7489 (t0) REVERT: L 80 ASN cc_start: 0.7906 (m-40) cc_final: 0.6913 (m110) REVERT: L 85 GLU cc_start: 0.7110 (pp20) cc_final: 0.5896 (pp20) REVERT: L 108 VAL cc_start: 0.9072 (t) cc_final: 0.8825 (t) REVERT: L 128 ILE cc_start: 0.8398 (mt) cc_final: 0.8115 (mt) REVERT: L 140 LEU cc_start: 0.7858 (mt) cc_final: 0.7265 (mt) REVERT: L 150 ILE cc_start: 0.8897 (pt) cc_final: 0.8580 (pt) REVERT: L 153 LEU cc_start: 0.8548 (mm) cc_final: 0.8089 (mm) REVERT: L 188 GLU cc_start: 0.6864 (pm20) cc_final: 0.6658 (pm20) REVERT: L 226 THR cc_start: 0.9249 (p) cc_final: 0.8997 (p) REVERT: L 228 LYS cc_start: 0.9304 (mtmm) cc_final: 0.8644 (mttt) REVERT: L 262 ILE cc_start: 0.8177 (tt) cc_final: 0.7977 (tt) REVERT: L 279 PHE cc_start: 0.2836 (m-80) cc_final: 0.2445 (m-80) REVERT: L 308 LEU cc_start: 0.9009 (mt) cc_final: 0.8766 (mt) REVERT: L 360 ILE cc_start: 0.8734 (tt) cc_final: 0.8443 (tt) REVERT: L 365 THR cc_start: 0.8204 (p) cc_final: 0.7956 (p) REVERT: L 411 ASN cc_start: 0.7092 (m-40) cc_final: 0.6420 (m-40) REVERT: M 65 ASN cc_start: 0.7758 (m-40) cc_final: 0.7273 (t0) REVERT: M 85 VAL cc_start: 0.8089 (t) cc_final: 0.7568 (m) REVERT: M 118 VAL cc_start: 0.8363 (t) cc_final: 0.7838 (t) REVERT: M 153 TYR cc_start: 0.6942 (m-80) cc_final: 0.6528 (m-80) REVERT: M 188 LYS cc_start: 0.8743 (tptt) cc_final: 0.8370 (ptmm) REVERT: M 191 GLU cc_start: 0.6762 (tt0) cc_final: 0.6243 (tt0) REVERT: M 192 GLU cc_start: 0.8676 (mt-10) cc_final: 0.8084 (mt-10) REVERT: M 244 LEU cc_start: 0.8268 (mp) cc_final: 0.7672 (mp) REVERT: M 276 THR cc_start: 0.7208 (m) cc_final: 0.6874 (m) REVERT: M 347 ILE cc_start: 0.8378 (mt) cc_final: 0.8146 (mt) REVERT: M 361 LEU cc_start: 0.8874 (mt) cc_final: 0.8229 (mt) REVERT: M 396 VAL cc_start: 0.9408 (t) cc_final: 0.9006 (t) REVERT: M 401 ILE cc_start: 0.8888 (mm) cc_final: 0.8248 (mm) REVERT: M 419 ILE cc_start: 0.7191 (mt) cc_final: 0.6823 (mt) REVERT: J 30 THR cc_start: 0.8841 (m) cc_final: 0.8560 (m) REVERT: J 51 LEU cc_start: 0.8787 (mt) cc_final: 0.8550 (mt) REVERT: J 54 LYS cc_start: 0.8489 (mtmt) cc_final: 0.8287 (ttmt) REVERT: J 121 MET cc_start: 0.7334 (mmp) cc_final: 0.7052 (mmm) REVERT: J 157 ILE cc_start: 0.7795 (mt) cc_final: 0.7469 (mm) REVERT: J 158 LYS cc_start: 0.8363 (ptmt) cc_final: 0.8042 (ptmt) REVERT: J 195 LYS cc_start: 0.7779 (mtpt) cc_final: 0.7324 (mtmt) REVERT: J 236 MET cc_start: 0.5170 (tmm) cc_final: 0.4336 (tmm) REVERT: J 328 LEU cc_start: 0.9302 (tp) cc_final: 0.8895 (mt) REVERT: J 367 MET cc_start: 0.5481 (tpp) cc_final: 0.5245 (tpp) outliers start: 10 outliers final: 0 residues processed: 5118 average time/residue: 0.9057 time to fit residues: 8002.2657 Evaluate side-chains 4249 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 4246 time to evaluate : 8.910 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 1111 optimal weight: 9.9990 chunk 757 optimal weight: 10.0000 chunk 19 optimal weight: 0.7980 chunk 993 optimal weight: 8.9990 chunk 550 optimal weight: 0.8980 chunk 1139 optimal weight: 5.9990 chunk 922 optimal weight: 0.6980 chunk 1 optimal weight: 3.9990 chunk 681 optimal weight: 7.9990 chunk 1198 optimal weight: 0.9990 chunk 336 optimal weight: 0.7980 overall best weight: 0.8382 ------------------------------------------------------------------------------- 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 ** a 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 193 HIS ** b 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 96 GLN ** c 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 125 HIS ** c 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 233 GLN d 94 GLN d 122 GLN ** e 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 114 GLN e 188 HIS ** f 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 90 GLN ** f 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 73 HIS g 123 HIS g 228 HIS ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 72 ASN k 65 GLN l 218 ASN ** l 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 167 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 95 HIS A 27 GLN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 GLN ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 147 GLN C 168 ASN ** C 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 238 GLN E 147 HIS ** E 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 68 GLN G 207 ASN ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 37 GLN 4 55 GLN 4 147 HIS ** 5 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 160 ASN 5 241 HIS 6 57 ASN 7 111 ASN 7 182 HIS ** 7 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 38 GLN W 150 ASN W 184 ASN V 193 ASN ** V 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 ASN ** T 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 38 ASN ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 434 GLN Z 549 ASN ** Z 721 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 874 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 249 ASN N 360 GLN N 378 ASN N 510 HIS ** N 613 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 654 GLN ** N 679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 100 HIS S 122 ASN S 206 GLN S 472 HIS ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 246 GLN ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 337 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 349 ASN ** P 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 418 ASN Q 114 GLN Q 186 HIS ** Q 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 420 ASN R 314 ASN ** R 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 116 ASN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 256 ASN O 23 HIS O 75 GLN O 177 GLN O 211 GLN O 374 ASN H 95 HIS ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 352 ASN ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 293 GLN ** L 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 93 ASN L 189 GLN L 320 GLN ** L 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 393 ASN ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 364 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 ASN J 66 GLN J 170 HIS ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 74 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6594 moved from start: 0.6877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.086 112340 Z= 0.205 Angle : 0.684 14.581 151827 Z= 0.361 Chirality : 0.045 0.308 17220 Planarity : 0.005 0.194 19584 Dihedral : 6.699 89.454 15373 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 16.31 Ramachandran Plot: Outliers : 0.26 % Allowed : 3.61 % Favored : 96.14 % Rotamer: Outliers : 0.11 % Allowed : 2.47 % Favored : 97.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.02 % Twisted Proline : 0.00 % 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: -0.42 (0.07), residues: 13924 helix: 0.66 (0.06), residues: 6715 sheet: -0.18 (0.11), residues: 1913 loop : -1.49 (0.08), residues: 5296 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP S 54 HIS 0.017 0.001 HIS U 21 PHE 0.044 0.002 PHE 5 210 TYR 0.062 0.002 TYR Z 126 ARG 0.014 0.001 ARG g 91 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5062 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 5049 time to evaluate : 9.057 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: a 43 LEU cc_start: 0.7866 (tp) cc_final: 0.7619 (tp) REVERT: a 59 VAL cc_start: 0.8235 (m) cc_final: 0.7888 (m) REVERT: b 35 LEU cc_start: 0.8284 (pp) cc_final: 0.8073 (pp) REVERT: b 160 LYS cc_start: 0.7436 (ptpp) cc_final: 0.7136 (ptpt) REVERT: b 179 TRP cc_start: 0.8431 (t60) cc_final: 0.8205 (t60) REVERT: b 189 ILE cc_start: 0.9277 (pt) cc_final: 0.9060 (pt) REVERT: c 92 ARG cc_start: 0.8707 (ttm110) cc_final: 0.8017 (ptp-110) REVERT: c 144 TYR cc_start: 0.7537 (m-10) cc_final: 0.7095 (m-10) REVERT: c 175 LEU cc_start: 0.8247 (mt) cc_final: 0.7814 (mt) REVERT: c 192 LEU cc_start: 0.8744 (tt) cc_final: 0.7213 (mp) REVERT: c 210 ARG cc_start: 0.4437 (ptp90) cc_final: 0.4007 (ptp90) REVERT: d 52 LEU cc_start: 0.1661 (pt) cc_final: 0.0761 (tp) REVERT: d 71 VAL cc_start: 0.7406 (m) cc_final: 0.7048 (m) REVERT: d 86 ILE cc_start: 0.8525 (mp) cc_final: 0.8245 (mp) REVERT: d 119 ARG cc_start: 0.7278 (ttp-110) cc_final: 0.6607 (ttp-170) REVERT: d 123 SER cc_start: 0.7862 (m) cc_final: 0.7506 (t) REVERT: d 224 LEU cc_start: 0.6253 (tp) cc_final: 0.5984 (tp) REVERT: e 13 SER cc_start: 0.7473 (m) cc_final: 0.6775 (m) REVERT: e 78 MET cc_start: 0.5040 (tmm) cc_final: 0.4498 (ppp) REVERT: e 82 THR cc_start: 0.8248 (p) cc_final: 0.7994 (p) REVERT: e 86 ARG cc_start: 0.6726 (mmm160) cc_final: 0.6294 (mmm160) REVERT: e 93 ARG cc_start: 0.8677 (mmt90) cc_final: 0.8061 (mmt90) REVERT: e 112 LEU cc_start: 0.8972 (tt) cc_final: 0.8664 (tt) REVERT: e 114 GLN cc_start: 0.8006 (tt0) cc_final: 0.7646 (tt0) REVERT: f 47 VAL cc_start: 0.7108 (t) cc_final: 0.6835 (t) REVERT: f 87 TYR cc_start: 0.8445 (t80) cc_final: 0.8180 (t80) REVERT: f 88 LEU cc_start: 0.8436 (tp) cc_final: 0.8229 (tp) REVERT: f 91 GLN cc_start: 0.7932 (mp10) cc_final: 0.7652 (mp10) REVERT: f 172 LEU cc_start: 0.8325 (mt) cc_final: 0.7839 (mt) REVERT: f 190 ILE cc_start: 0.7806 (mt) cc_final: 0.7458 (mt) REVERT: f 195 GLU cc_start: 0.6763 (pp20) cc_final: 0.6307 (tm-30) REVERT: g 90 ASN cc_start: 0.8715 (t0) cc_final: 0.8483 (t0) REVERT: g 107 ILE cc_start: 0.7715 (mm) cc_final: 0.6945 (tp) REVERT: g 194 LYS cc_start: 0.8593 (mmtm) cc_final: 0.7779 (mmtt) REVERT: g 200 ILE cc_start: 0.7899 (mm) cc_final: 0.7196 (mm) REVERT: h 15 VAL cc_start: 0.8824 (t) cc_final: 0.8250 (t) REVERT: h 16 THR cc_start: 0.9232 (p) cc_final: 0.8661 (t) REVERT: h 41 ASP cc_start: 0.7579 (m-30) cc_final: 0.6948 (m-30) REVERT: h 67 ILE cc_start: 0.9000 (mt) cc_final: 0.8785 (mt) REVERT: h 71 HIS cc_start: 0.7628 (m90) cc_final: 0.7344 (m-70) REVERT: h 75 TYR cc_start: 0.7031 (t80) cc_final: 0.6802 (t80) REVERT: h 93 GLU cc_start: 0.7084 (mt-10) cc_final: 0.6869 (mt-10) REVERT: h 97 GLU cc_start: 0.8613 (pp20) cc_final: 0.8220 (pp20) REVERT: h 119 VAL cc_start: 0.8937 (t) cc_final: 0.8449 (t) REVERT: h 122 ILE cc_start: 0.8608 (mm) cc_final: 0.8309 (mm) REVERT: h 151 PHE cc_start: 0.8701 (t80) cc_final: 0.8375 (t80) REVERT: h 153 GLU cc_start: 0.7661 (pm20) cc_final: 0.7421 (tm-30) REVERT: h 162 ASP cc_start: 0.8220 (m-30) cc_final: 0.7638 (m-30) REVERT: h 168 LEU cc_start: 0.8697 (mt) cc_final: 0.8393 (mt) REVERT: h 183 ARG cc_start: 0.7640 (mtp180) cc_final: 0.7240 (mtm180) REVERT: h 184 MET cc_start: 0.5812 (ttt) cc_final: 0.4999 (ttt) REVERT: h 187 LEU cc_start: 0.8497 (mt) cc_final: 0.8228 (mt) REVERT: i 88 ILE cc_start: 0.8772 (tp) cc_final: 0.8136 (mt) REVERT: i 94 LEU cc_start: 0.8517 (tp) cc_final: 0.8068 (tp) REVERT: i 109 LEU cc_start: 0.8700 (tp) cc_final: 0.8430 (tp) REVERT: i 128 ILE cc_start: 0.8080 (mt) cc_final: 0.7627 (mt) REVERT: i 133 ASP cc_start: 0.8472 (m-30) cc_final: 0.6454 (m-30) REVERT: i 164 MET cc_start: 0.7369 (tpp) cc_final: 0.6182 (tpp) REVERT: i 206 VAL cc_start: 0.8440 (m) cc_final: 0.7999 (p) REVERT: i 232 TYR cc_start: 0.8008 (m-80) cc_final: 0.7563 (m-10) REVERT: j 16 THR cc_start: 0.8184 (m) cc_final: 0.7500 (t) REVERT: j 34 LEU cc_start: 0.7487 (tp) cc_final: 0.7216 (tp) REVERT: j 61 THR cc_start: 0.9373 (p) cc_final: 0.8972 (p) REVERT: j 89 GLN cc_start: 0.8347 (mm110) cc_final: 0.7358 (mm110) REVERT: j 109 VAL cc_start: 0.8679 (t) cc_final: 0.8436 (t) REVERT: j 127 ILE cc_start: 0.8381 (tt) cc_final: 0.8174 (tp) REVERT: j 144 ASP cc_start: 0.7420 (p0) cc_final: 0.6419 (p0) REVERT: j 147 PHE cc_start: 0.6459 (m-80) cc_final: 0.5803 (m-80) REVERT: j 158 LEU cc_start: 0.9042 (tp) cc_final: 0.8384 (tp) REVERT: k 2 ASP cc_start: 0.8629 (m-30) cc_final: 0.7833 (m-30) REVERT: k 4 ILE cc_start: 0.9021 (pt) cc_final: 0.8817 (pt) REVERT: k 5 LEU cc_start: 0.8543 (mp) cc_final: 0.8160 (mp) REVERT: k 7 ILE cc_start: 0.8516 (tt) cc_final: 0.8269 (mm) REVERT: k 34 LYS cc_start: 0.8888 (mttp) cc_final: 0.8616 (mttt) REVERT: k 53 THR cc_start: 0.8843 (p) cc_final: 0.7555 (p) REVERT: k 60 ILE cc_start: 0.9341 (mm) cc_final: 0.8465 (tt) REVERT: k 63 ASN cc_start: 0.8665 (m-40) cc_final: 0.7821 (t0) REVERT: k 80 VAL cc_start: 0.9372 (t) cc_final: 0.8969 (t) REVERT: k 83 PHE cc_start: 0.8360 (t80) cc_final: 0.7017 (t80) REVERT: k 85 ARG cc_start: 0.9037 (ttp80) cc_final: 0.8492 (ttp80) REVERT: k 86 GLN cc_start: 0.8126 (mt0) cc_final: 0.7861 (tt0) REVERT: k 113 LYS cc_start: 0.8893 (ptpp) cc_final: 0.8524 (ptpt) REVERT: k 126 VAL cc_start: 0.8441 (m) cc_final: 0.8025 (m) REVERT: k 140 THR cc_start: 0.8608 (p) cc_final: 0.8119 (p) REVERT: k 158 LEU cc_start: 0.8515 (pp) cc_final: 0.8257 (pp) REVERT: k 168 LEU cc_start: 0.8902 (mt) cc_final: 0.8650 (mt) REVERT: k 170 LYS cc_start: 0.9041 (mmmt) cc_final: 0.8473 (tppt) REVERT: k 176 PHE cc_start: 0.7183 (m-10) cc_final: 0.6843 (m-10) REVERT: l 100 TRP cc_start: 0.6764 (t60) cc_final: 0.6279 (t60) REVERT: l 129 PHE cc_start: 0.8001 (t80) cc_final: 0.7566 (t80) REVERT: l 130 TRP cc_start: 0.7535 (m100) cc_final: 0.7070 (m100) REVERT: l 179 TYR cc_start: 0.6768 (t80) cc_final: 0.6479 (t80) REVERT: l 186 THR cc_start: 0.7800 (m) cc_final: 0.6559 (m) REVERT: l 206 SER cc_start: 0.9162 (p) cc_final: 0.8860 (p) REVERT: l 210 PHE cc_start: 0.7443 (m-10) cc_final: 0.7166 (m-10) REVERT: l 241 HIS cc_start: 0.8242 (t-90) cc_final: 0.8017 (t-90) REVERT: l 246 SER cc_start: 0.7441 (m) cc_final: 0.5668 (m) REVERT: l 273 TRP cc_start: 0.7604 (m-10) cc_final: 0.7239 (m-10) REVERT: l 275 VAL cc_start: 0.8320 (t) cc_final: 0.7972 (t) REVERT: m 13 TYR cc_start: 0.7732 (m-80) cc_final: 0.6794 (m-80) REVERT: m 89 ASP cc_start: 0.7726 (m-30) cc_final: 0.7465 (m-30) REVERT: m 106 TYR cc_start: 0.7511 (t80) cc_final: 0.6799 (t80) REVERT: m 122 LEU cc_start: 0.8683 (mm) cc_final: 0.8459 (mm) REVERT: m 154 ILE cc_start: 0.9020 (mt) cc_final: 0.8816 (mt) REVERT: m 161 GLN cc_start: 0.7771 (mm-40) cc_final: 0.6350 (mm-40) REVERT: m 183 LEU cc_start: 0.8280 (mt) cc_final: 0.8049 (mt) REVERT: m 189 ILE cc_start: 0.8983 (mt) cc_final: 0.8698 (mt) REVERT: m 200 THR cc_start: 0.9221 (t) cc_final: 0.8854 (m) REVERT: m 201 GLU cc_start: 0.7383 (mt-10) cc_final: 0.7121 (mt-10) REVERT: n 42 THR cc_start: 0.9015 (m) cc_final: 0.8724 (p) REVERT: n 45 ILE cc_start: 0.7958 (pt) cc_final: 0.7556 (pt) REVERT: n 55 ILE cc_start: 0.8036 (tt) cc_final: 0.7488 (tt) REVERT: n 59 ASN cc_start: 0.8110 (m-40) cc_final: 0.7631 (p0) REVERT: n 75 LEU cc_start: 0.9069 (mt) cc_final: 0.8833 (mt) REVERT: n 76 ILE cc_start: 0.7964 (mm) cc_final: 0.7112 (mm) REVERT: n 81 ASN cc_start: 0.8195 (p0) cc_final: 0.7186 (t0) REVERT: n 82 THR cc_start: 0.8735 (m) cc_final: 0.8374 (p) REVERT: n 86 ILE cc_start: 0.8903 (mm) cc_final: 0.8323 (mm) REVERT: n 94 GLN cc_start: 0.9022 (mp-120) cc_final: 0.8557 (mm-40) REVERT: n 99 LEU cc_start: 0.9248 (mt) cc_final: 0.8788 (mm) REVERT: n 104 VAL cc_start: 0.9073 (t) cc_final: 0.8823 (p) REVERT: n 131 THR cc_start: 0.9376 (p) cc_final: 0.8921 (p) REVERT: n 134 TYR cc_start: 0.7548 (t80) cc_final: 0.7199 (t80) REVERT: n 135 GLN cc_start: 0.9004 (pt0) cc_final: 0.8507 (tm-30) REVERT: n 139 LYS cc_start: 0.8767 (tptt) cc_final: 0.8563 (tptp) REVERT: n 188 LEU cc_start: 0.8518 (mt) cc_final: 0.7564 (mt) REVERT: n 210 ILE cc_start: 0.8928 (mm) cc_final: 0.8350 (mm) REVERT: n 220 ARG cc_start: 0.8053 (mmm160) cc_final: 0.7746 (mmt180) REVERT: n 229 SER cc_start: 0.5713 (t) cc_final: 0.5469 (t) REVERT: A 27 GLN cc_start: 0.8634 (tt0) cc_final: 0.7863 (tt0) REVERT: A 32 PHE cc_start: 0.8269 (m-80) cc_final: 0.7835 (m-80) REVERT: A 96 ARG cc_start: 0.7516 (mmm-85) cc_final: 0.7204 (tpp80) REVERT: A 106 TYR cc_start: 0.8547 (t80) cc_final: 0.7521 (t80) REVERT: A 124 LEU cc_start: 0.9057 (tp) cc_final: 0.8578 (tp) REVERT: A 134 MET cc_start: 0.8439 (mpp) cc_final: 0.7831 (mtm) REVERT: A 158 ASP cc_start: 0.8647 (t0) cc_final: 0.8419 (t70) REVERT: A 166 TYR cc_start: 0.8697 (m-80) cc_final: 0.8227 (m-80) REVERT: A 167 LYS cc_start: 0.8542 (ptpp) cc_final: 0.7988 (ptpp) REVERT: A 197 GLU cc_start: 0.7709 (mm-30) cc_final: 0.7393 (mm-30) REVERT: A 202 VAL cc_start: 0.9420 (t) cc_final: 0.9177 (t) REVERT: A 204 GLU cc_start: 0.8899 (mp0) cc_final: 0.8463 (mp0) REVERT: A 211 ILE cc_start: 0.8744 (mt) cc_final: 0.8310 (mt) REVERT: A 214 LEU cc_start: 0.8579 (mp) cc_final: 0.8005 (mp) REVERT: A 248 ILE cc_start: 0.8868 (mm) cc_final: 0.8603 (mm) REVERT: A 250 GLU cc_start: 0.7172 (tm-30) cc_final: 0.6766 (tm-30) REVERT: B 32 VAL cc_start: 0.8676 (m) cc_final: 0.8279 (t) REVERT: B 40 THR cc_start: 0.9068 (p) cc_final: 0.8594 (p) REVERT: B 67 LEU cc_start: 0.8511 (pp) cc_final: 0.8183 (pp) REVERT: B 75 TYR cc_start: 0.8233 (p90) cc_final: 0.7852 (p90) REVERT: B 76 SER cc_start: 0.8206 (m) cc_final: 0.7991 (m) REVERT: B 82 TYR cc_start: 0.9182 (t80) cc_final: 0.8922 (t80) REVERT: B 90 ARG cc_start: 0.8374 (mtt180) cc_final: 0.7609 (mmm-85) REVERT: B 99 ARG cc_start: 0.8688 (mtt90) cc_final: 0.7930 (mtm110) REVERT: B 110 LEU cc_start: 0.8947 (tp) cc_final: 0.8648 (tp) REVERT: B 135 LEU cc_start: 0.8481 (mt) cc_final: 0.8257 (mt) REVERT: B 145 PHE cc_start: 0.8431 (m-80) cc_final: 0.8137 (m-10) REVERT: B 152 PRO cc_start: 0.9214 (Cg_endo) cc_final: 0.8907 (Cg_exo) REVERT: B 172 LYS cc_start: 0.9045 (mmmt) cc_final: 0.8342 (mmmt) REVERT: B 175 LEU cc_start: 0.9098 (mt) cc_final: 0.8888 (mt) REVERT: B 176 GLU cc_start: 0.6833 (mm-30) cc_final: 0.6400 (mm-30) REVERT: B 183 LEU cc_start: 0.8642 (tp) cc_final: 0.8406 (tp) REVERT: C 66 LEU cc_start: 0.8580 (tt) cc_final: 0.8339 (tt) REVERT: C 106 ILE cc_start: 0.9399 (tt) cc_final: 0.8959 (tt) REVERT: C 124 GLN cc_start: 0.8042 (mm-40) cc_final: 0.7701 (mm-40) REVERT: C 137 TYR cc_start: 0.7754 (m-80) cc_final: 0.7540 (m-80) REVERT: C 213 PHE cc_start: 0.8015 (m-80) cc_final: 0.7349 (m-80) REVERT: D 19 GLN cc_start: 0.8954 (mm-40) cc_final: 0.8458 (mm110) REVERT: D 66 LYS cc_start: 0.8558 (ptpt) cc_final: 0.8333 (ptmt) REVERT: D 75 PHE cc_start: 0.6835 (p90) cc_final: 0.6412 (p90) REVERT: D 86 ILE cc_start: 0.8671 (mt) cc_final: 0.8470 (mt) REVERT: D 96 HIS cc_start: 0.8334 (t-90) cc_final: 0.7848 (t70) REVERT: D 99 THR cc_start: 0.9030 (p) cc_final: 0.8793 (p) REVERT: D 105 THR cc_start: 0.8274 (m) cc_final: 0.7927 (m) REVERT: D 118 GLN cc_start: 0.8326 (tm-30) cc_final: 0.7866 (tm-30) REVERT: D 157 SER cc_start: 0.9001 (p) cc_final: 0.8764 (p) REVERT: D 164 ILE cc_start: 0.9294 (pt) cc_final: 0.9070 (pt) REVERT: D 167 ASN cc_start: 0.7285 (p0) cc_final: 0.6920 (p0) REVERT: D 171 VAL cc_start: 0.8470 (t) cc_final: 0.8139 (p) REVERT: E 47 VAL cc_start: 0.9002 (t) cc_final: 0.8660 (t) REVERT: E 59 LEU cc_start: 0.8082 (tt) cc_final: 0.7841 (tt) REVERT: E 78 MET cc_start: 0.8882 (ppp) cc_final: 0.8068 (ppp) REVERT: E 79 SER cc_start: 0.7913 (t) cc_final: 0.7711 (t) REVERT: E 132 ARG cc_start: 0.5558 (mtt-85) cc_final: 0.5172 (mtt-85) REVERT: E 143 LEU cc_start: 0.8600 (mt) cc_final: 0.8213 (mt) REVERT: E 156 PHE cc_start: 0.8546 (m-80) cc_final: 0.7819 (m-80) REVERT: E 184 LEU cc_start: 0.9008 (mt) cc_final: 0.7605 (mt) REVERT: E 199 LEU cc_start: 0.8697 (tp) cc_final: 0.8272 (tp) REVERT: E 203 ILE cc_start: 0.8736 (mt) cc_final: 0.8407 (mt) REVERT: E 224 LYS cc_start: 0.9148 (pttp) cc_final: 0.8896 (ptmm) REVERT: F 6 TYR cc_start: 0.7910 (m-80) cc_final: 0.7610 (m-10) REVERT: F 21 GLN cc_start: 0.8774 (mm-40) cc_final: 0.8442 (mp10) REVERT: F 66 CYS cc_start: 0.9008 (t) cc_final: 0.7812 (t) REVERT: F 69 HIS cc_start: 0.8717 (p90) cc_final: 0.8299 (p90) REVERT: F 74 LEU cc_start: 0.8994 (pp) cc_final: 0.8766 (pp) REVERT: F 86 ASN cc_start: 0.8330 (m-40) cc_final: 0.8114 (m-40) REVERT: F 87 TYR cc_start: 0.8895 (t80) cc_final: 0.8550 (t80) REVERT: F 88 LEU cc_start: 0.8434 (tp) cc_final: 0.7877 (tp) REVERT: F 132 LEU cc_start: 0.9201 (mt) cc_final: 0.8960 (mt) REVERT: F 134 ILE cc_start: 0.8234 (tp) cc_final: 0.7770 (tp) REVERT: F 148 GLN cc_start: 0.8377 (mm110) cc_final: 0.7852 (mp10) REVERT: F 170 THR cc_start: 0.8255 (p) cc_final: 0.6778 (p) REVERT: F 172 LEU cc_start: 0.9289 (mm) cc_final: 0.8781 (mm) REVERT: F 194 VAL cc_start: 0.8931 (t) cc_final: 0.8630 (t) REVERT: G 23 GLN cc_start: 0.8399 (tp-100) cc_final: 0.7988 (mm-40) REVERT: G 29 LYS cc_start: 0.8734 (mtpt) cc_final: 0.8448 (mtpt) REVERT: G 53 LEU cc_start: 0.8213 (mt) cc_final: 0.7964 (mt) REVERT: G 60 VAL cc_start: 0.9406 (t) cc_final: 0.8225 (t) REVERT: G 67 ILE cc_start: 0.9055 (mp) cc_final: 0.8822 (mp) REVERT: G 72 ARG cc_start: 0.8073 (ttp-110) cc_final: 0.7813 (ttp-110) REVERT: G 101 LYS cc_start: 0.8794 (tppt) cc_final: 0.8120 (tppt) REVERT: G 151 LEU cc_start: 0.8697 (pt) cc_final: 0.8141 (pt) REVERT: G 160 TYR cc_start: 0.7588 (m-80) cc_final: 0.6975 (m-10) REVERT: G 194 LYS cc_start: 0.9197 (mttt) cc_final: 0.8847 (mtmm) REVERT: G 212 PHE cc_start: 0.6782 (p90) cc_final: 0.6411 (p90) REVERT: G 247 ILE cc_start: 0.8656 (pt) cc_final: 0.8235 (tt) REVERT: 1 23 LEU cc_start: 0.9011 (mp) cc_final: 0.8603 (mp) REVERT: 1 35 ILE cc_start: 0.7099 (mp) cc_final: 0.6776 (mp) REVERT: 1 73 GLU cc_start: 0.8094 (tp30) cc_final: 0.7754 (tp30) REVERT: 1 99 LYS cc_start: 0.8752 (mmmm) cc_final: 0.8137 (tttt) REVERT: 1 165 LYS cc_start: 0.9045 (tttm) cc_final: 0.8516 (mtpp) REVERT: 1 172 ILE cc_start: 0.9540 (mm) cc_final: 0.9283 (mm) REVERT: 1 183 ARG cc_start: 0.8314 (tpp-160) cc_final: 0.7954 (tpp-160) REVERT: 1 186 VAL cc_start: 0.8522 (t) cc_final: 0.8221 (t) REVERT: 2 42 VAL cc_start: 0.9377 (t) cc_final: 0.9139 (t) REVERT: 2 43 ILE cc_start: 0.8919 (tt) cc_final: 0.8689 (tt) REVERT: 2 87 LEU cc_start: 0.8555 (tt) cc_final: 0.8214 (tt) REVERT: 2 88 ILE cc_start: 0.8995 (mp) cc_final: 0.8750 (mp) REVERT: 2 91 ASN cc_start: 0.9100 (p0) cc_final: 0.8371 (p0) REVERT: 2 93 GLU cc_start: 0.7792 (tp30) cc_final: 0.7470 (tp30) REVERT: 2 100 SER cc_start: 0.9610 (m) cc_final: 0.9192 (p) REVERT: 2 101 ARG cc_start: 0.9066 (ptp-110) cc_final: 0.8827 (ptm160) REVERT: 2 112 LEU cc_start: 0.9217 (tp) cc_final: 0.8870 (tp) REVERT: 2 114 GLN cc_start: 0.7146 (tt0) cc_final: 0.6263 (tt0) REVERT: 2 116 LEU cc_start: 0.9522 (mt) cc_final: 0.9183 (mt) REVERT: 2 120 GLN cc_start: 0.8886 (mm110) cc_final: 0.8564 (tp-100) REVERT: 2 140 PHE cc_start: 0.8362 (m-80) cc_final: 0.8049 (m-10) REVERT: 2 170 HIS cc_start: 0.7633 (m-70) cc_final: 0.7324 (m-70) REVERT: 2 177 LYS cc_start: 0.9073 (tmmt) cc_final: 0.8596 (ptmm) REVERT: 2 189 GLN cc_start: 0.7340 (tp-100) cc_final: 0.6480 (tp-100) REVERT: 2 192 ILE cc_start: 0.9261 (mt) cc_final: 0.9056 (mt) REVERT: 2 207 MET cc_start: 0.5899 (ttt) cc_final: 0.5398 (ttt) REVERT: 2 208 GLU cc_start: 0.6810 (mt-10) cc_final: 0.6255 (mt-10) REVERT: 3 6 SER cc_start: 0.9580 (p) cc_final: 0.9118 (m) REVERT: 3 7 ILE cc_start: 0.9006 (mm) cc_final: 0.8662 (mm) REVERT: 3 34 LEU cc_start: 0.8618 (tp) cc_final: 0.8229 (tp) REVERT: 3 63 LEU cc_start: 0.9262 (mt) cc_final: 0.8745 (mt) REVERT: 3 88 THR cc_start: 0.9195 (p) cc_final: 0.8972 (p) REVERT: 3 96 TYR cc_start: 0.8160 (t80) cc_final: 0.7175 (t80) REVERT: 3 131 ASP cc_start: 0.8634 (p0) cc_final: 0.7776 (p0) REVERT: 3 158 LEU cc_start: 0.8341 (mt) cc_final: 0.7496 (tp) REVERT: 3 166 THR cc_start: 0.8066 (m) cc_final: 0.7751 (m) REVERT: 3 172 LEU cc_start: 0.8327 (mt) cc_final: 0.8103 (mt) REVERT: 3 200 LEU cc_start: 0.8856 (mp) cc_final: 0.8443 (mp) REVERT: 3 201 LYS cc_start: 0.8320 (tttt) cc_final: 0.7515 (tttt) REVERT: 4 64 ILE cc_start: 0.9433 (mm) cc_final: 0.9232 (mm) REVERT: 4 80 VAL cc_start: 0.9116 (t) cc_final: 0.8787 (t) REVERT: 4 83 PHE cc_start: 0.9321 (t80) cc_final: 0.9050 (t80) REVERT: 4 85 ARG cc_start: 0.8972 (ttp80) cc_final: 0.8020 (ttp80) REVERT: 4 112 ASN cc_start: 0.7945 (m-40) cc_final: 0.7535 (p0) REVERT: 4 151 ASP cc_start: 0.6569 (m-30) cc_final: 0.5304 (m-30) REVERT: 4 155 GLU cc_start: 0.9032 (pm20) cc_final: 0.8680 (pm20) REVERT: 4 183 ILE cc_start: 0.8496 (mp) cc_final: 0.8228 (mm) REVERT: 4 186 LYS cc_start: 0.7663 (pttt) cc_final: 0.7191 (ptmm) REVERT: 5 91 VAL cc_start: 0.7601 (m) cc_final: 0.7179 (m) REVERT: 5 108 LYS cc_start: 0.8538 (mttp) cc_final: 0.8185 (mmtp) REVERT: 5 111 GLU cc_start: 0.8078 (mm-30) cc_final: 0.7197 (mm-30) REVERT: 5 116 LEU cc_start: 0.8223 (mt) cc_final: 0.8005 (mt) REVERT: 5 129 PHE cc_start: 0.7611 (t80) cc_final: 0.5880 (t80) REVERT: 5 130 TRP cc_start: 0.8854 (m100) cc_final: 0.7566 (m100) REVERT: 5 131 GLU cc_start: 0.7432 (pt0) cc_final: 0.7228 (pt0) REVERT: 5 156 LYS cc_start: 0.8750 (tttp) cc_final: 0.8370 (tttp) REVERT: 5 158 LEU cc_start: 0.9099 (tp) cc_final: 0.8862 (tt) REVERT: 5 164 GLN cc_start: 0.8971 (tt0) cc_final: 0.8500 (tp40) REVERT: 5 222 ASP cc_start: 0.8482 (m-30) cc_final: 0.8137 (m-30) REVERT: 5 242 ARG cc_start: 0.7212 (mmm-85) cc_final: 0.6164 (mmt-90) REVERT: 5 260 TRP cc_start: 0.6776 (p-90) cc_final: 0.6249 (p-90) REVERT: 5 261 ILE cc_start: 0.7521 (mt) cc_final: 0.6784 (mt) REVERT: 5 265 ASN cc_start: 0.8406 (t0) cc_final: 0.8195 (t0) REVERT: 5 271 LEU cc_start: 0.8257 (tp) cc_final: 0.8042 (tp) REVERT: 5 284 ASN cc_start: 0.7434 (m-40) cc_final: 0.7139 (m-40) REVERT: 6 37 ASN cc_start: 0.8535 (t0) cc_final: 0.7889 (m110) REVERT: 6 38 ILE cc_start: 0.9086 (pt) cc_final: 0.8624 (pt) REVERT: 6 44 ASN cc_start: 0.8802 (m110) cc_final: 0.7621 (m110) REVERT: 6 47 TYR cc_start: 0.8134 (t80) cc_final: 0.7831 (t80) REVERT: 6 60 MET cc_start: 0.7628 (ttm) cc_final: 0.7211 (ttm) REVERT: 6 85 PHE cc_start: 0.8929 (m-10) cc_final: 0.8696 (m-80) REVERT: 6 125 ASP cc_start: 0.8624 (m-30) cc_final: 0.8165 (m-30) REVERT: 6 161 GLN cc_start: 0.8132 (mm-40) cc_final: 0.7421 (tp40) REVERT: 6 163 ASN cc_start: 0.7782 (t0) cc_final: 0.7478 (t0) REVERT: 6 180 LEU cc_start: 0.7412 (pp) cc_final: 0.6921 (pp) REVERT: 6 206 VAL cc_start: 0.8078 (t) cc_final: 0.7832 (t) REVERT: 6 210 LEU cc_start: 0.7701 (tp) cc_final: 0.7210 (tp) REVERT: 6 227 LEU cc_start: 0.8397 (tp) cc_final: 0.8087 (tp) REVERT: 7 59 ASN cc_start: 0.7766 (p0) cc_final: 0.7420 (p0) REVERT: 7 74 ARG cc_start: 0.7890 (mtp180) cc_final: 0.7386 (mtp180) REVERT: 7 90 ILE cc_start: 0.8671 (mp) cc_final: 0.8358 (mp) REVERT: 7 128 TYR cc_start: 0.8806 (t80) cc_final: 0.8426 (t80) REVERT: 7 174 THR cc_start: 0.8766 (p) cc_final: 0.8536 (p) REVERT: 7 183 MET cc_start: 0.6738 (mtt) cc_final: 0.6433 (mtt) REVERT: 7 197 ASP cc_start: 0.7542 (m-30) cc_final: 0.7322 (m-30) REVERT: 7 198 ILE cc_start: 0.9224 (mm) cc_final: 0.8991 (mm) REVERT: 7 210 ILE cc_start: 0.9126 (mm) cc_final: 0.8901 (mm) REVERT: 7 212 ASN cc_start: 0.7938 (m-40) cc_final: 0.7693 (m110) REVERT: 7 220 ARG cc_start: 0.7548 (tpp-160) cc_final: 0.7105 (mmt-90) REVERT: 7 224 SER cc_start: 0.8919 (m) cc_final: 0.8504 (m) REVERT: 7 253 ASP cc_start: 0.6629 (p0) cc_final: 0.5986 (p0) REVERT: 7 254 PHE cc_start: 0.7543 (p90) cc_final: 0.7338 (p90) REVERT: 7 259 LYS cc_start: 0.8460 (mmmm) cc_final: 0.7793 (pttt) REVERT: W 21 PHE cc_start: 0.7967 (m-80) cc_final: 0.7709 (m-80) REVERT: W 30 ILE cc_start: 0.8258 (pt) cc_final: 0.7947 (pt) REVERT: W 81 ILE cc_start: 0.8112 (mp) cc_final: 0.7719 (mp) REVERT: W 126 ILE cc_start: 0.9208 (mt) cc_final: 0.7935 (mt) REVERT: W 134 LYS cc_start: 0.8501 (ptpp) cc_final: 0.8217 (ptpp) REVERT: W 137 VAL cc_start: 0.7516 (t) cc_final: 0.6728 (t) REVERT: W 179 ARG cc_start: 0.4392 (mpp-170) cc_final: 0.3984 (mpp80) REVERT: V 29 ILE cc_start: 0.8920 (mt) cc_final: 0.8585 (mt) REVERT: V 35 LEU cc_start: 0.9104 (mp) cc_final: 0.8472 (mp) REVERT: V 39 LYS cc_start: 0.9191 (tttm) cc_final: 0.8568 (tppt) REVERT: V 54 LEU cc_start: 0.7554 (tt) cc_final: 0.7342 (tt) REVERT: V 84 ASP cc_start: 0.4676 (t70) cc_final: 0.4450 (t70) REVERT: V 88 GLN cc_start: 0.8306 (pt0) cc_final: 0.7364 (pp30) REVERT: V 90 LYS cc_start: 0.8478 (mtmm) cc_final: 0.8152 (ptpp) REVERT: V 93 ASP cc_start: 0.8259 (m-30) cc_final: 0.7993 (m-30) REVERT: V 94 MET cc_start: 0.7436 (mmm) cc_final: 0.6783 (mmm) REVERT: V 126 GLN cc_start: 0.8632 (tp40) cc_final: 0.7174 (tp-100) REVERT: V 130 GLU cc_start: 0.7693 (tp30) cc_final: 0.7198 (tp30) REVERT: V 137 VAL cc_start: 0.8836 (p) cc_final: 0.8578 (p) REVERT: V 154 ASP cc_start: 0.7059 (p0) cc_final: 0.6421 (p0) REVERT: V 158 LEU cc_start: 0.8750 (mm) cc_final: 0.8538 (mm) REVERT: V 203 TYR cc_start: 0.8543 (m-80) cc_final: 0.8214 (m-80) REVERT: V 236 SER cc_start: 0.9346 (m) cc_final: 0.8948 (p) REVERT: V 238 LEU cc_start: 0.8947 (tp) cc_final: 0.8621 (tp) REVERT: T 112 ASN cc_start: 0.8077 (t0) cc_final: 0.7675 (t0) REVERT: T 123 HIS cc_start: 0.5483 (m90) cc_final: 0.4727 (m90) REVERT: T 146 ILE cc_start: 0.8835 (mt) cc_final: 0.8437 (tp) REVERT: T 149 ASP cc_start: 0.7088 (t0) cc_final: 0.6690 (t0) REVERT: T 262 LYS cc_start: 0.9172 (mttp) cc_final: 0.8650 (mmmm) REVERT: T 266 TYR cc_start: 0.8509 (m-80) cc_final: 0.8264 (m-80) REVERT: T 268 ILE cc_start: 0.8487 (pt) cc_final: 0.8220 (pt) REVERT: Y 64 TRP cc_start: 0.5592 (t-100) cc_final: 0.5381 (t-100) REVERT: Y 70 ASP cc_start: 0.6887 (t0) cc_final: 0.6196 (t0) REVERT: Z 10 GLN cc_start: 0.0654 (tm-30) cc_final: -0.0379 (tp40) REVERT: Z 124 MET cc_start: 0.2281 (mmm) cc_final: 0.1594 (tpt) REVERT: Z 501 LYS cc_start: 0.4594 (mmmm) cc_final: 0.2926 (pttm) REVERT: Z 575 MET cc_start: 0.3014 (mmt) cc_final: 0.2618 (mmm) REVERT: Z 724 GLU cc_start: 0.5521 (pp20) cc_final: 0.4975 (pp20) REVERT: Z 756 MET cc_start: 0.6346 (mtm) cc_final: 0.3611 (mmp) REVERT: Z 775 MET cc_start: 0.2579 (ttp) cc_final: 0.2363 (ttp) REVERT: Z 790 MET cc_start: 0.5870 (mpp) cc_final: 0.5498 (mtt) REVERT: Z 837 TYR cc_start: -0.0332 (m-80) cc_final: -0.1049 (m-80) REVERT: N 102 VAL cc_start: 0.9356 (t) cc_final: 0.9003 (t) REVERT: N 108 MET cc_start: 0.7373 (ttm) cc_final: 0.7036 (ttm) REVERT: N 185 ILE cc_start: 0.7226 (pt) cc_final: 0.6837 (pt) REVERT: N 245 LEU cc_start: 0.7560 (mt) cc_final: 0.7244 (mt) REVERT: N 257 ILE cc_start: 0.8794 (mm) cc_final: 0.8553 (mm) REVERT: N 334 VAL cc_start: 0.9010 (t) cc_final: 0.8035 (t) REVERT: N 340 HIS cc_start: 0.7533 (m170) cc_final: 0.6921 (m-70) REVERT: N 365 PHE cc_start: 0.6856 (t80) cc_final: 0.6409 (t80) REVERT: N 379 LEU cc_start: 0.7545 (mm) cc_final: 0.6840 (tp) REVERT: N 381 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7642 (tm-30) REVERT: N 408 LEU cc_start: 0.8834 (tp) cc_final: 0.8434 (tp) REVERT: N 410 LEU cc_start: 0.9072 (mt) cc_final: 0.8836 (mt) REVERT: N 429 GLU cc_start: 0.7752 (pt0) cc_final: 0.5915 (mm-30) REVERT: N 443 LEU cc_start: 0.8573 (tp) cc_final: 0.8159 (tp) REVERT: N 444 HIS cc_start: 0.7014 (t70) cc_final: 0.6775 (t70) REVERT: N 464 GLU cc_start: 0.7310 (tp30) cc_final: 0.7033 (mm-30) REVERT: N 498 ILE cc_start: 0.8268 (mt) cc_final: 0.8058 (mt) REVERT: N 507 GLU cc_start: 0.7631 (mp0) cc_final: 0.6040 (mm-30) REVERT: N 513 ILE cc_start: 0.8335 (mt) cc_final: 0.8083 (mt) REVERT: N 521 LEU cc_start: 0.8817 (mt) cc_final: 0.8358 (mt) REVERT: N 537 THR cc_start: 0.8868 (p) cc_final: 0.8661 (p) REVERT: N 538 LYS cc_start: 0.8458 (mtpp) cc_final: 0.7615 (ttpt) REVERT: N 548 ARG cc_start: 0.8844 (mtm180) cc_final: 0.8566 (ptp90) REVERT: N 588 VAL cc_start: 0.9416 (p) cc_final: 0.9213 (p) REVERT: N 601 THR cc_start: 0.8788 (p) cc_final: 0.8526 (p) REVERT: N 638 ILE cc_start: 0.8109 (mt) cc_final: 0.7787 (mt) REVERT: N 657 MET cc_start: 0.8585 (mtm) cc_final: 0.8266 (mtm) REVERT: N 662 MET cc_start: 0.6800 (ptm) cc_final: 0.6089 (ptm) REVERT: N 674 GLN cc_start: 0.8943 (mp10) cc_final: 0.8571 (mp10) REVERT: N 683 LEU cc_start: 0.8688 (mt) cc_final: 0.8448 (tt) REVERT: N 739 PHE cc_start: 0.7487 (p90) cc_final: 0.6971 (p90) REVERT: N 743 PHE cc_start: 0.7793 (m-10) cc_final: 0.7521 (m-10) REVERT: N 748 PHE cc_start: 0.6814 (m-80) cc_final: 0.4816 (m-80) REVERT: N 907 ASP cc_start: 0.6208 (t0) cc_final: 0.5838 (t0) REVERT: N 917 ILE cc_start: 0.6928 (mt) cc_final: 0.6694 (mt) REVERT: S 134 ILE cc_start: 0.5572 (mm) cc_final: 0.4695 (mm) REVERT: S 136 CYS cc_start: 0.8322 (m) cc_final: 0.7990 (m) REVERT: S 144 LEU cc_start: 0.8763 (mt) cc_final: 0.8302 (mt) REVERT: S 179 ILE cc_start: 0.8344 (mt) cc_final: 0.8108 (mt) REVERT: S 226 ASP cc_start: 0.6042 (p0) cc_final: 0.5799 (p0) REVERT: S 233 LEU cc_start: 0.8039 (pp) cc_final: 0.7751 (pp) REVERT: S 315 LYS cc_start: 0.8597 (mttm) cc_final: 0.7993 (mmtt) REVERT: S 348 LEU cc_start: 0.9194 (mt) cc_final: 0.8914 (mt) REVERT: S 367 TYR cc_start: 0.8369 (m-10) cc_final: 0.7155 (m-80) REVERT: S 460 VAL cc_start: 0.9112 (t) cc_final: 0.8811 (t) REVERT: S 469 ASN cc_start: 0.8397 (m-40) cc_final: 0.7683 (m110) REVERT: P 1 MET cc_start: 0.2439 (mmt) cc_final: 0.1518 (mmt) REVERT: P 43 GLU cc_start: 0.7018 (mp0) cc_final: 0.6709 (mm-30) REVERT: P 101 MET cc_start: 0.7698 (mtp) cc_final: 0.7277 (ttt) REVERT: P 120 GLU cc_start: 0.8127 (tm-30) cc_final: 0.7890 (tm-30) REVERT: P 123 ARG cc_start: 0.7071 (ttp-170) cc_final: 0.6832 (ttp-170) REVERT: P 143 LEU cc_start: 0.8627 (mt) cc_final: 0.8261 (mt) REVERT: P 179 PHE cc_start: 0.7510 (m-80) cc_final: 0.7134 (m-80) REVERT: P 229 LEU cc_start: 0.8652 (mt) cc_final: 0.8107 (mm) REVERT: P 233 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7147 (mt-10) REVERT: P 246 GLN cc_start: 0.6774 (OUTLIER) cc_final: 0.6435 (pp30) REVERT: P 265 VAL cc_start: 0.9276 (m) cc_final: 0.8833 (p) REVERT: P 369 LEU cc_start: 0.8819 (mm) cc_final: 0.8576 (mm) REVERT: P 393 VAL cc_start: 0.7754 (t) cc_final: 0.7466 (t) REVERT: Q 86 MET cc_start: 0.4843 (mmm) cc_final: 0.3769 (ppp) REVERT: Q 144 LEU cc_start: 0.8842 (mt) cc_final: 0.8639 (mt) REVERT: Q 160 ASP cc_start: 0.6614 (p0) cc_final: 0.6251 (p0) REVERT: Q 162 LEU cc_start: 0.6782 (tp) cc_final: 0.6423 (tp) REVERT: Q 174 LEU cc_start: 0.7592 (mt) cc_final: 0.7389 (mt) REVERT: Q 185 TYR cc_start: 0.6477 (m-80) cc_final: 0.6154 (m-80) REVERT: Q 224 ILE cc_start: 0.9155 (pt) cc_final: 0.8703 (pt) REVERT: Q 225 LEU cc_start: 0.9112 (tp) cc_final: 0.8222 (tp) REVERT: Q 229 ASP cc_start: 0.8424 (m-30) cc_final: 0.8201 (m-30) REVERT: Q 272 LEU cc_start: 0.8648 (mt) cc_final: 0.8349 (mt) REVERT: Q 275 ILE cc_start: 0.8455 (pt) cc_final: 0.8065 (mp) REVERT: Q 311 LEU cc_start: 0.8087 (mp) cc_final: 0.7762 (mp) REVERT: Q 366 ILE cc_start: 0.8178 (pt) cc_final: 0.7921 (pt) REVERT: Q 382 LEU cc_start: 0.9286 (mm) cc_final: 0.8898 (mm) REVERT: Q 408 THR cc_start: 0.8639 (m) cc_final: 0.8404 (m) REVERT: Q 413 LEU cc_start: 0.9130 (mt) cc_final: 0.8747 (mt) REVERT: Q 416 VAL cc_start: 0.9470 (p) cc_final: 0.9211 (p) REVERT: Q 422 VAL cc_start: 0.9168 (p) cc_final: 0.8891 (p) REVERT: Q 429 LYS cc_start: 0.8565 (tttm) cc_final: 0.8286 (tmtt) REVERT: R 55 LYS cc_start: 0.8420 (mptt) cc_final: 0.8208 (mmtt) REVERT: R 149 ASN cc_start: 0.7910 (m-40) cc_final: 0.6012 (m-40) REVERT: R 179 PHE cc_start: 0.6506 (m-80) cc_final: 0.6193 (m-80) REVERT: R 216 ILE cc_start: 0.8360 (mt) cc_final: 0.8092 (mt) REVERT: R 224 PHE cc_start: 0.7253 (m-80) cc_final: 0.6430 (m-80) REVERT: R 244 THR cc_start: 0.7702 (p) cc_final: 0.7160 (p) REVERT: R 292 LEU cc_start: 0.8980 (tp) cc_final: 0.8341 (tp) REVERT: R 322 LEU cc_start: 0.8992 (mt) cc_final: 0.8764 (mt) REVERT: R 382 ASP cc_start: 0.8213 (t0) cc_final: 0.8012 (t0) REVERT: R 388 VAL cc_start: 0.7556 (t) cc_final: 0.7027 (t) REVERT: R 403 LEU cc_start: 0.8879 (tt) cc_final: 0.8433 (tt) REVERT: U 1 MET cc_start: 0.4854 (tpp) cc_final: 0.4272 (tpp) REVERT: U 6 GLU cc_start: 0.5911 (tt0) cc_final: 0.4670 (tt0) REVERT: U 7 LYS cc_start: 0.7967 (mmtp) cc_final: 0.7307 (mmtp) REVERT: U 32 ARG cc_start: 0.8167 (mmt180) cc_final: 0.7548 (mmt90) REVERT: U 37 ILE cc_start: 0.8557 (mt) cc_final: 0.8265 (mt) REVERT: U 46 ILE cc_start: 0.8118 (mm) cc_final: 0.7813 (mm) REVERT: U 70 HIS cc_start: 0.7245 (m-70) cc_final: 0.6641 (m-70) REVERT: U 72 TYR cc_start: 0.7711 (t80) cc_final: 0.7463 (t80) REVERT: U 76 MET cc_start: 0.7293 (tpt) cc_final: 0.6980 (tpt) REVERT: U 90 ILE cc_start: 0.8104 (pt) cc_final: 0.7735 (pt) REVERT: U 92 TRP cc_start: 0.7946 (p-90) cc_final: 0.6889 (p-90) REVERT: U 93 TYR cc_start: 0.7326 (p90) cc_final: 0.6326 (p90) REVERT: U 104 LEU cc_start: 0.8701 (tp) cc_final: 0.8434 (tp) REVERT: U 112 LYS cc_start: 0.7737 (pttt) cc_final: 0.7355 (pttp) REVERT: U 116 ASN cc_start: 0.5903 (m110) cc_final: 0.5336 (m-40) REVERT: U 138 VAL cc_start: 0.7444 (p) cc_final: 0.7195 (p) REVERT: U 160 THR cc_start: 0.6546 (m) cc_final: 0.6046 (m) REVERT: U 167 GLU cc_start: 0.8039 (mt-10) cc_final: 0.6009 (mt-10) REVERT: U 172 GLU cc_start: 0.8530 (pt0) cc_final: 0.7976 (pt0) REVERT: U 174 LEU cc_start: 0.9196 (mt) cc_final: 0.8845 (mt) REVERT: U 198 LYS cc_start: 0.8704 (mtmm) cc_final: 0.8302 (mttp) REVERT: U 203 LYS cc_start: 0.8532 (mmtp) cc_final: 0.8272 (mttp) REVERT: U 229 LEU cc_start: 0.8251 (tp) cc_final: 0.7700 (tp) REVERT: U 233 PHE cc_start: 0.7116 (m-80) cc_final: 0.6310 (m-80) REVERT: U 256 ASN cc_start: 0.6422 (t160) cc_final: 0.5521 (t0) REVERT: U 274 MET cc_start: 0.7513 (ttm) cc_final: 0.7116 (ttm) REVERT: O 35 GLU cc_start: 0.5716 (OUTLIER) cc_final: 0.5292 (pp20) REVERT: O 149 LEU cc_start: 0.7418 (mp) cc_final: 0.6650 (mp) REVERT: O 195 TYR cc_start: 0.6614 (t80) cc_final: 0.6281 (t80) REVERT: O 198 THR cc_start: 0.8630 (p) cc_final: 0.8255 (t) REVERT: O 199 LEU cc_start: 0.8704 (mt) cc_final: 0.8027 (pp) REVERT: O 294 MET cc_start: 0.6690 (mtt) cc_final: 0.6095 (mtt) REVERT: O 312 ASP cc_start: 0.7196 (t0) cc_final: 0.6919 (t0) REVERT: O 351 SER cc_start: 0.8611 (m) cc_final: 0.8302 (p) REVERT: H 172 MET cc_start: 0.6253 (ptm) cc_final: 0.5341 (ptm) REVERT: H 226 GLU cc_start: 0.4727 (pp20) cc_final: 0.4517 (pp20) REVERT: H 238 LEU cc_start: 0.6964 (mt) cc_final: 0.6365 (mt) REVERT: H 293 GLU cc_start: 0.7413 (mm-30) cc_final: 0.6277 (mm-30) REVERT: H 365 LEU cc_start: 0.8238 (mt) cc_final: 0.8038 (mt) REVERT: H 382 LEU cc_start: 0.7131 (tp) cc_final: 0.6795 (tp) REVERT: H 383 GLU cc_start: 0.6983 (mp0) cc_final: 0.6757 (mp0) REVERT: H 398 VAL cc_start: 0.7652 (p) cc_final: 0.7333 (p) REVERT: H 443 PHE cc_start: 0.7612 (m-80) cc_final: 0.6743 (m-80) REVERT: H 464 MET cc_start: 0.5697 (mmt) cc_final: 0.4849 (mmt) REVERT: I 60 LEU cc_start: 0.8956 (mm) cc_final: 0.8428 (mm) REVERT: I 88 LYS cc_start: 0.6007 (mmpt) cc_final: 0.5799 (mmpt) REVERT: I 105 SER cc_start: 0.8112 (p) cc_final: 0.7793 (p) REVERT: I 112 ILE cc_start: 0.6922 (pt) cc_final: 0.6705 (pt) REVERT: I 119 ILE cc_start: 0.8659 (mp) cc_final: 0.7767 (mp) REVERT: I 173 MET cc_start: 0.6540 (mmt) cc_final: 0.5637 (mmp) REVERT: I 192 GLN cc_start: 0.7544 (pp30) cc_final: 0.7190 (pp30) REVERT: I 220 ILE cc_start: 0.5953 (tp) cc_final: 0.5641 (tp) REVERT: I 221 LEU cc_start: 0.7928 (mt) cc_final: 0.7171 (mt) REVERT: I 414 GLU cc_start: 0.7042 (pm20) cc_final: 0.6535 (tp30) REVERT: K 69 LYS cc_start: 0.8305 (mtmm) cc_final: 0.7888 (tppt) REVERT: K 71 GLU cc_start: 0.7374 (mt-10) cc_final: 0.6471 (mt-10) REVERT: K 72 GLN cc_start: 0.8337 (tt0) cc_final: 0.8114 (tt0) REVERT: K 99 PHE cc_start: 0.8654 (t80) cc_final: 0.8053 (t80) REVERT: K 257 VAL cc_start: 0.6475 (t) cc_final: 0.6087 (t) REVERT: K 283 ASP cc_start: 0.9112 (p0) cc_final: 0.8488 (p0) REVERT: K 295 ILE cc_start: 0.8739 (mm) cc_final: 0.8427 (mm) REVERT: K 299 LEU cc_start: 0.8311 (tp) cc_final: 0.7926 (tp) REVERT: K 300 LEU cc_start: 0.8928 (mt) cc_final: 0.8557 (mt) REVERT: K 306 PHE cc_start: 0.7491 (t80) cc_final: 0.7009 (t80) REVERT: K 316 MET cc_start: 0.7638 (ttm) cc_final: 0.7276 (ttp) REVERT: K 318 THR cc_start: 0.8933 (t) cc_final: 0.8530 (m) REVERT: K 322 ASP cc_start: 0.6408 (p0) cc_final: 0.5681 (p0) REVERT: K 334 LEU cc_start: 0.6435 (mt) cc_final: 0.6177 (mt) REVERT: K 338 ILE cc_start: 0.9268 (mp) cc_final: 0.8925 (mm) REVERT: K 386 ILE cc_start: 0.8857 (mt) cc_final: 0.8656 (mt) REVERT: K 387 MET cc_start: 0.9022 (mmm) cc_final: 0.8610 (mmm) REVERT: K 388 GLN cc_start: 0.8927 (mm110) cc_final: 0.8124 (mm110) REVERT: K 403 LEU cc_start: 0.8326 (mt) cc_final: 0.7935 (mt) REVERT: K 404 GLN cc_start: 0.8000 (tp-100) cc_final: 0.7535 (tp-100) REVERT: K 409 GLU cc_start: 0.8079 (pp20) cc_final: 0.7755 (tm-30) REVERT: L 80 ASN cc_start: 0.7866 (m-40) cc_final: 0.7148 (m110) REVERT: L 84 LEU cc_start: 0.6740 (mt) cc_final: 0.6470 (mt) REVERT: L 85 GLU cc_start: 0.7022 (pp20) cc_final: 0.5851 (pp20) REVERT: L 93 ASN cc_start: 0.8760 (m-40) cc_final: 0.8549 (t0) REVERT: L 117 TYR cc_start: 0.7483 (m-80) cc_final: 0.6266 (m-10) REVERT: L 140 LEU cc_start: 0.7793 (mt) cc_final: 0.7103 (mt) REVERT: L 167 VAL cc_start: 0.8518 (m) cc_final: 0.8182 (m) REVERT: L 226 THR cc_start: 0.9142 (p) cc_final: 0.8852 (t) REVERT: L 228 LYS cc_start: 0.9269 (mtmm) cc_final: 0.8577 (mttp) REVERT: L 267 PHE cc_start: 0.8343 (m-10) cc_final: 0.8077 (m-10) REVERT: L 361 PHE cc_start: 0.7099 (t80) cc_final: 0.6737 (t80) REVERT: L 365 THR cc_start: 0.8282 (p) cc_final: 0.7861 (p) REVERT: L 390 ASP cc_start: 0.7743 (p0) cc_final: 0.7057 (p0) REVERT: L 435 GLN cc_start: 0.8525 (pp30) cc_final: 0.8314 (pp30) REVERT: M 64 ASP cc_start: 0.6725 (t70) cc_final: 0.6443 (t70) REVERT: M 65 ASN cc_start: 0.7630 (m-40) cc_final: 0.7331 (t0) REVERT: M 78 LEU cc_start: 0.6593 (tp) cc_final: 0.6261 (tp) REVERT: M 85 VAL cc_start: 0.8028 (t) cc_final: 0.6880 (m) REVERT: M 118 VAL cc_start: 0.8403 (t) cc_final: 0.7649 (t) REVERT: M 188 LYS cc_start: 0.8728 (tptt) cc_final: 0.8323 (ptmm) REVERT: M 191 GLU cc_start: 0.6606 (tt0) cc_final: 0.6311 (tt0) REVERT: M 192 GLU cc_start: 0.8628 (mt-10) cc_final: 0.7133 (mt-10) REVERT: M 195 GLU cc_start: 0.7184 (OUTLIER) cc_final: 0.5500 (pt0) REVERT: M 244 LEU cc_start: 0.8006 (mp) cc_final: 0.7571 (mp) REVERT: M 276 THR cc_start: 0.7037 (m) cc_final: 0.6683 (m) REVERT: M 301 VAL cc_start: 0.8153 (t) cc_final: 0.7941 (p) REVERT: M 302 GLN cc_start: 0.8447 (mt0) cc_final: 0.7878 (mt0) REVERT: M 349 PHE cc_start: 0.8483 (m-80) cc_final: 0.7912 (m-10) REVERT: M 361 LEU cc_start: 0.8754 (mt) cc_final: 0.8469 (mt) REVERT: M 396 VAL cc_start: 0.9401 (t) cc_final: 0.8750 (t) REVERT: J 74 GLU cc_start: 0.6377 (tm-30) cc_final: 0.6164 (tm-30) REVERT: J 157 ILE cc_start: 0.7884 (mt) cc_final: 0.7643 (mm) REVERT: J 158 LYS cc_start: 0.8191 (ptmt) cc_final: 0.7841 (ptmt) REVERT: J 195 LYS cc_start: 0.8030 (mtpt) cc_final: 0.7418 (mtmt) REVERT: J 289 LYS cc_start: 0.7795 (tptp) cc_final: 0.7423 (tppt) REVERT: J 315 GLU cc_start: 0.6249 (tm-30) cc_final: 0.5702 (mp0) REVERT: J 328 LEU cc_start: 0.9135 (tp) cc_final: 0.8888 (mt) REVERT: J 367 MET cc_start: 0.5532 (tpp) cc_final: 0.5261 (tpp) outliers start: 13 outliers final: 2 residues processed: 5058 average time/residue: 0.9008 time to fit residues: 7889.7950 Evaluate side-chains 4218 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 4213 time to evaluate : 8.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 449 optimal weight: 0.8980 chunk 1202 optimal weight: 0.7980 chunk 263 optimal weight: 4.9990 chunk 783 optimal weight: 10.0000 chunk 329 optimal weight: 0.8980 chunk 1336 optimal weight: 1.9990 chunk 1109 optimal weight: 0.1980 chunk 618 optimal weight: 0.9990 chunk 111 optimal weight: 8.9990 chunk 441 optimal weight: 4.9990 chunk 701 optimal weight: 10.0000 overall best weight: 0.7582 ------------------------------------------------------------------------------- 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 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 41 ASN ** c 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 96 GLN ** c 103 ASN ** 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 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 233 GLN d 96 HIS ** d 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 188 HIS f 110 HIS ** f 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 199 GLN g 68 GLN ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 228 HIS ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 189 GLN ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 218 ASN l 241 HIS ** l 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 283 ASN m 84 HIS ** m 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 167 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 95 HIS ** A 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 92 ASN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 59 GLN C 103 ASN ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 168 ASN C 177 GLN ** E 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 147 HIS E 157 HIS ** E 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 68 GLN 1 47 HIS ** 1 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 8 ASN ** 3 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 147 HIS 5 160 ASN 5 241 HIS 6 57 ASN W 38 GLN W 184 ASN ** V 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 38 ASN ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 434 GLN Z 549 ASN ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 300 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 360 GLN ** N 616 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 122 ASN S 225 HIS ** S 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 244 ASN ** S 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 472 HIS P 246 GLN ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 334 ASN P 337 HIS ** P 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 413 ASN Q 145 HIS Q 186 HIS R 314 ASN ** R 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 26 GLN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 256 ASN ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 177 GLN O 211 GLN O 374 ASN ** O 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 95 HIS ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 352 ASN ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 HIS ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 285 GLN K 302 GLN L 320 GLN L 393 ASN ** M 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 ASN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 GLN J 205 HIS ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6598 moved from start: 0.7171 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 112340 Z= 0.210 Angle : 0.679 14.679 151827 Z= 0.357 Chirality : 0.045 0.467 17220 Planarity : 0.005 0.092 19584 Dihedral : 6.531 88.779 15373 Min Nonbonded Distance : 1.877 Molprobity Statistics. All-atom Clashscore : 17.13 Ramachandran Plot: Outliers : 0.22 % Allowed : 3.56 % Favored : 96.22 % Rotamer: Outliers : 0.07 % Allowed : 1.87 % Favored : 98.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.38 (0.07), residues: 13924 helix: 0.67 (0.06), residues: 6704 sheet: -0.23 (0.11), residues: 1904 loop : -1.40 (0.08), residues: 5316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.085 0.002 TRP 2 193 HIS 0.012 0.001 HIS c 94 PHE 0.056 0.002 PHE R 329 TYR 0.044 0.002 TYR H 249 ARG 0.018 0.001 ARG H 88 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5015 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 5007 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 53 VAL cc_start: 0.8700 (p) cc_final: 0.8476 (p) REVERT: a 75 ILE cc_start: 0.8866 (mp) cc_final: 0.8632 (mp) REVERT: a 105 ARG cc_start: 0.8258 (tpt90) cc_final: 0.7835 (tpt90) REVERT: a 155 TYR cc_start: 0.6951 (m-10) cc_final: 0.6715 (m-10) REVERT: b 37 ILE cc_start: 0.6984 (tp) cc_final: 0.6672 (tp) REVERT: b 86 VAL cc_start: 0.8545 (t) cc_final: 0.8127 (t) REVERT: b 132 VAL cc_start: 0.7580 (t) cc_final: 0.7258 (t) REVERT: b 134 LEU cc_start: 0.7769 (mt) cc_final: 0.7478 (mt) REVERT: b 185 LEU cc_start: 0.8366 (tp) cc_final: 0.8056 (tp) REVERT: b 187 ASP cc_start: 0.6738 (m-30) cc_final: 0.6069 (m-30) REVERT: b 230 ASP cc_start: 0.6750 (p0) cc_final: 0.6352 (p0) REVERT: c 99 LEU cc_start: 0.8127 (tp) cc_final: 0.7869 (tp) REVERT: c 144 TYR cc_start: 0.7410 (m-10) cc_final: 0.6925 (m-10) REVERT: c 210 ARG cc_start: 0.4297 (ptp90) cc_final: 0.3891 (ptp90) REVERT: c 234 GLU cc_start: 0.7456 (pm20) cc_final: 0.7071 (pm20) REVERT: d 52 LEU cc_start: 0.0757 (pt) cc_final: 0.0120 (tp) REVERT: d 71 VAL cc_start: 0.7381 (m) cc_final: 0.6894 (p) REVERT: d 86 ILE cc_start: 0.8621 (mp) cc_final: 0.8252 (mp) REVERT: d 119 ARG cc_start: 0.7239 (ttp-110) cc_final: 0.6744 (ttp-170) REVERT: d 123 SER cc_start: 0.8295 (m) cc_final: 0.7811 (t) REVERT: e 78 MET cc_start: 0.5155 (tmm) cc_final: 0.4734 (ppp) REVERT: e 82 THR cc_start: 0.8198 (p) cc_final: 0.7865 (p) REVERT: e 86 ARG cc_start: 0.6623 (mmm160) cc_final: 0.6279 (mmm160) REVERT: e 87 SER cc_start: 0.7859 (p) cc_final: 0.7306 (p) REVERT: e 93 ARG cc_start: 0.8662 (mmt90) cc_final: 0.8372 (mmt90) REVERT: e 112 LEU cc_start: 0.8966 (tt) cc_final: 0.8615 (tt) REVERT: e 213 ASP cc_start: 0.7727 (p0) cc_final: 0.7370 (p0) REVERT: e 233 ASN cc_start: 0.8831 (t0) cc_final: 0.8083 (t0) REVERT: e 243 LEU cc_start: 0.8636 (tt) cc_final: 0.8185 (tt) REVERT: f 88 LEU cc_start: 0.8384 (tp) cc_final: 0.8106 (tp) REVERT: f 126 ARG cc_start: 0.5282 (ptp-110) cc_final: 0.4617 (ptp-110) REVERT: f 172 LEU cc_start: 0.8309 (mt) cc_final: 0.7889 (mm) REVERT: f 190 ILE cc_start: 0.7962 (mt) cc_final: 0.7689 (mt) REVERT: f 215 ILE cc_start: 0.6562 (mt) cc_final: 0.6351 (mt) REVERT: g 88 LEU cc_start: 0.8361 (tp) cc_final: 0.8059 (tp) REVERT: g 107 ILE cc_start: 0.7747 (mm) cc_final: 0.6945 (tp) REVERT: g 200 ILE cc_start: 0.8180 (mm) cc_final: 0.7668 (mm) REVERT: h 15 VAL cc_start: 0.8696 (t) cc_final: 0.8131 (t) REVERT: h 16 THR cc_start: 0.9180 (p) cc_final: 0.8787 (t) REVERT: h 35 ILE cc_start: 0.8147 (mt) cc_final: 0.7888 (mt) REVERT: h 41 ASP cc_start: 0.6974 (m-30) cc_final: 0.6588 (m-30) REVERT: h 75 TYR cc_start: 0.7273 (t80) cc_final: 0.6908 (t80) REVERT: h 77 SER cc_start: 0.8599 (p) cc_final: 0.8333 (t) REVERT: h 90 VAL cc_start: 0.8751 (t) cc_final: 0.8440 (t) REVERT: h 97 GLU cc_start: 0.8763 (pp20) cc_final: 0.8302 (pp20) REVERT: h 108 VAL cc_start: 0.8293 (t) cc_final: 0.8063 (t) REVERT: h 119 VAL cc_start: 0.8765 (t) cc_final: 0.8404 (t) REVERT: h 122 ILE cc_start: 0.8572 (mm) cc_final: 0.8309 (mm) REVERT: h 151 PHE cc_start: 0.8746 (t80) cc_final: 0.8450 (t80) REVERT: h 153 GLU cc_start: 0.7704 (pm20) cc_final: 0.7473 (pm20) REVERT: h 162 ASP cc_start: 0.8248 (m-30) cc_final: 0.7689 (m-30) REVERT: h 168 LEU cc_start: 0.8791 (mt) cc_final: 0.8451 (mt) REVERT: h 183 ARG cc_start: 0.7610 (mtp180) cc_final: 0.7125 (mtm180) REVERT: h 187 LEU cc_start: 0.8491 (mt) cc_final: 0.8082 (mt) REVERT: h 193 GLU cc_start: 0.6003 (pp20) cc_final: 0.5535 (pp20) REVERT: h 195 LEU cc_start: 0.7357 (mt) cc_final: 0.7064 (mt) REVERT: i 109 LEU cc_start: 0.8648 (tp) cc_final: 0.8072 (tp) REVERT: i 112 LEU cc_start: 0.8675 (mt) cc_final: 0.8159 (mt) REVERT: i 114 GLN cc_start: 0.8122 (mp10) cc_final: 0.7842 (mm-40) REVERT: i 128 ILE cc_start: 0.8143 (mt) cc_final: 0.7707 (mt) REVERT: i 133 ASP cc_start: 0.8740 (m-30) cc_final: 0.8025 (m-30) REVERT: i 164 MET cc_start: 0.7428 (tpp) cc_final: 0.6317 (tpp) REVERT: i 232 TYR cc_start: 0.8174 (m-80) cc_final: 0.7907 (m-10) REVERT: i 233 LYS cc_start: 0.8925 (mppt) cc_final: 0.8703 (mmtm) REVERT: j 16 THR cc_start: 0.8164 (m) cc_final: 0.7474 (t) REVERT: j 34 LEU cc_start: 0.7621 (tp) cc_final: 0.7389 (tp) REVERT: j 61 THR cc_start: 0.9389 (p) cc_final: 0.8868 (p) REVERT: j 63 LEU cc_start: 0.9008 (mt) cc_final: 0.8667 (mt) REVERT: j 68 ARG cc_start: 0.7352 (tpt-90) cc_final: 0.7078 (tpt-90) REVERT: j 89 GLN cc_start: 0.8245 (mm110) cc_final: 0.7603 (mm110) REVERT: j 97 GLU cc_start: 0.7678 (tm-30) cc_final: 0.7338 (tm-30) REVERT: j 109 VAL cc_start: 0.8843 (t) cc_final: 0.8428 (t) REVERT: j 125 ASP cc_start: 0.8254 (p0) cc_final: 0.8013 (p0) REVERT: j 144 ASP cc_start: 0.7310 (p0) cc_final: 0.6609 (p0) REVERT: j 147 PHE cc_start: 0.6459 (m-80) cc_final: 0.6211 (m-80) REVERT: j 158 LEU cc_start: 0.8759 (tp) cc_final: 0.8174 (tp) REVERT: j 161 GLU cc_start: 0.8729 (pm20) cc_final: 0.8481 (pm20) REVERT: j 177 ARG cc_start: 0.8182 (tpp-160) cc_final: 0.7641 (tpt170) REVERT: k 2 ASP cc_start: 0.8272 (m-30) cc_final: 0.7792 (m-30) REVERT: k 3 ILE cc_start: 0.8355 (pt) cc_final: 0.8144 (pt) REVERT: k 5 LEU cc_start: 0.8631 (mp) cc_final: 0.8380 (mp) REVERT: k 19 LYS cc_start: 0.8831 (mtmt) cc_final: 0.8437 (ttmm) REVERT: k 34 LYS cc_start: 0.9025 (mttp) cc_final: 0.8472 (mttt) REVERT: k 46 PHE cc_start: 0.8047 (p90) cc_final: 0.7187 (p90) REVERT: k 53 THR cc_start: 0.8693 (p) cc_final: 0.7659 (p) REVERT: k 60 ILE cc_start: 0.9115 (mm) cc_final: 0.8716 (tt) REVERT: k 63 ASN cc_start: 0.8836 (m-40) cc_final: 0.7644 (t0) REVERT: k 75 LEU cc_start: 0.8526 (mm) cc_final: 0.8238 (tt) REVERT: k 83 PHE cc_start: 0.8248 (t80) cc_final: 0.7042 (t80) REVERT: k 85 ARG cc_start: 0.9016 (ttp80) cc_final: 0.8418 (ttp80) REVERT: k 92 ILE cc_start: 0.8994 (tp) cc_final: 0.8743 (tp) REVERT: k 113 LYS cc_start: 0.9056 (ptpp) cc_final: 0.8676 (ptpt) REVERT: k 126 VAL cc_start: 0.8445 (m) cc_final: 0.8129 (m) REVERT: k 138 PHE cc_start: 0.7642 (m-80) cc_final: 0.6506 (m-10) REVERT: k 140 THR cc_start: 0.8579 (p) cc_final: 0.8073 (p) REVERT: k 158 LEU cc_start: 0.8570 (pp) cc_final: 0.8284 (pp) REVERT: k 170 LYS cc_start: 0.9054 (mmmt) cc_final: 0.8484 (tppt) REVERT: k 176 PHE cc_start: 0.7228 (m-10) cc_final: 0.6625 (m-10) REVERT: k 180 ILE cc_start: 0.9050 (pt) cc_final: 0.8713 (pt) REVERT: l 100 TRP cc_start: 0.6764 (t60) cc_final: 0.6529 (t60) REVERT: l 128 GLN cc_start: 0.6712 (pp30) cc_final: 0.5971 (pp30) REVERT: l 129 PHE cc_start: 0.7978 (t80) cc_final: 0.7558 (t80) REVERT: l 130 TRP cc_start: 0.7607 (m100) cc_final: 0.7182 (m100) REVERT: l 132 THR cc_start: 0.9032 (p) cc_final: 0.8551 (p) REVERT: l 170 LEU cc_start: 0.6732 (tt) cc_final: 0.6401 (tt) REVERT: l 206 SER cc_start: 0.9182 (p) cc_final: 0.8963 (p) REVERT: l 210 PHE cc_start: 0.7470 (m-10) cc_final: 0.7214 (m-10) REVERT: l 214 VAL cc_start: 0.8115 (t) cc_final: 0.7845 (t) REVERT: l 246 SER cc_start: 0.7331 (m) cc_final: 0.5701 (m) REVERT: l 271 LEU cc_start: 0.7184 (tt) cc_final: 0.6627 (tt) REVERT: l 275 VAL cc_start: 0.8529 (t) cc_final: 0.8180 (t) REVERT: l 276 LYS cc_start: 0.8529 (tmtt) cc_final: 0.8287 (tptp) REVERT: m 13 TYR cc_start: 0.7893 (m-80) cc_final: 0.6707 (m-80) REVERT: m 20 ILE cc_start: 0.8924 (pt) cc_final: 0.8714 (pt) REVERT: m 106 TYR cc_start: 0.7246 (t80) cc_final: 0.6864 (t80) REVERT: m 122 LEU cc_start: 0.8686 (mm) cc_final: 0.8478 (mm) REVERT: m 145 ARG cc_start: 0.6872 (ttm170) cc_final: 0.6641 (ttm170) REVERT: m 161 GLN cc_start: 0.7729 (mm-40) cc_final: 0.6447 (mm-40) REVERT: m 162 VAL cc_start: 0.7824 (t) cc_final: 0.7494 (t) REVERT: m 177 LYS cc_start: 0.7468 (pptt) cc_final: 0.7034 (ptmm) REVERT: m 200 THR cc_start: 0.9279 (t) cc_final: 0.8907 (m) REVERT: m 222 LYS cc_start: 0.8033 (tmtt) cc_final: 0.7323 (ttmm) REVERT: m 225 TYR cc_start: 0.7648 (m-10) cc_final: 0.7015 (m-10) REVERT: n 42 THR cc_start: 0.9072 (m) cc_final: 0.8761 (p) REVERT: n 45 ILE cc_start: 0.7929 (pt) cc_final: 0.7332 (pt) REVERT: n 55 ILE cc_start: 0.7970 (tt) cc_final: 0.7689 (tt) REVERT: n 59 ASN cc_start: 0.8074 (m-40) cc_final: 0.7629 (p0) REVERT: n 67 LEU cc_start: 0.9328 (mp) cc_final: 0.9128 (mp) REVERT: n 75 LEU cc_start: 0.9002 (mt) cc_final: 0.8719 (mt) REVERT: n 81 ASN cc_start: 0.8092 (p0) cc_final: 0.7126 (t0) REVERT: n 86 ILE cc_start: 0.8822 (mm) cc_final: 0.8083 (pt) REVERT: n 94 GLN cc_start: 0.8989 (mp-120) cc_final: 0.8600 (mm-40) REVERT: n 99 LEU cc_start: 0.9134 (mt) cc_final: 0.8801 (mm) REVERT: n 103 LEU cc_start: 0.8607 (tp) cc_final: 0.8344 (tp) REVERT: n 104 VAL cc_start: 0.9122 (t) cc_final: 0.8900 (p) REVERT: n 131 THR cc_start: 0.9295 (p) cc_final: 0.8985 (p) REVERT: n 134 TYR cc_start: 0.7553 (t80) cc_final: 0.7107 (t80) REVERT: n 135 GLN cc_start: 0.8944 (pt0) cc_final: 0.8423 (tm-30) REVERT: n 147 ILE cc_start: 0.8348 (mt) cc_final: 0.7939 (mt) REVERT: n 153 GLN cc_start: 0.7259 (mm-40) cc_final: 0.6930 (mm-40) REVERT: n 160 LEU cc_start: 0.8403 (tp) cc_final: 0.8034 (tp) REVERT: n 188 LEU cc_start: 0.8510 (mt) cc_final: 0.7395 (mt) REVERT: n 210 ILE cc_start: 0.9006 (mm) cc_final: 0.8476 (mm) REVERT: n 220 ARG cc_start: 0.8048 (mmm160) cc_final: 0.7575 (mmt180) REVERT: A 25 LEU cc_start: 0.8320 (mt) cc_final: 0.8094 (mt) REVERT: A 27 GLN cc_start: 0.8618 (tt0) cc_final: 0.7807 (tt0) REVERT: A 32 PHE cc_start: 0.8274 (m-80) cc_final: 0.7813 (m-80) REVERT: A 96 ARG cc_start: 0.7481 (mmm-85) cc_final: 0.7070 (tpp80) REVERT: A 106 TYR cc_start: 0.8518 (t80) cc_final: 0.7567 (t80) REVERT: A 124 LEU cc_start: 0.9069 (tp) cc_final: 0.8521 (tp) REVERT: A 127 ILE cc_start: 0.8829 (mt) cc_final: 0.8551 (mt) REVERT: A 134 MET cc_start: 0.8503 (mpp) cc_final: 0.7776 (mtm) REVERT: A 166 TYR cc_start: 0.8707 (m-80) cc_final: 0.8291 (m-80) REVERT: A 167 LYS cc_start: 0.8729 (ptpp) cc_final: 0.8122 (ptpp) REVERT: A 175 GLN cc_start: 0.7819 (tt0) cc_final: 0.7612 (tt0) REVERT: A 204 GLU cc_start: 0.8856 (mp0) cc_final: 0.8420 (mp0) REVERT: A 211 ILE cc_start: 0.8689 (mt) cc_final: 0.8143 (mt) REVERT: A 248 ILE cc_start: 0.8908 (mm) cc_final: 0.8586 (mm) REVERT: A 250 GLU cc_start: 0.7024 (tm-30) cc_final: 0.6645 (tm-30) REVERT: B 40 THR cc_start: 0.8939 (p) cc_final: 0.8447 (p) REVERT: B 75 TYR cc_start: 0.8266 (p90) cc_final: 0.7851 (p90) REVERT: B 76 SER cc_start: 0.8260 (m) cc_final: 0.8032 (m) REVERT: B 82 TYR cc_start: 0.9207 (t80) cc_final: 0.8925 (t80) REVERT: B 99 ARG cc_start: 0.8803 (mtt90) cc_final: 0.7973 (mtm110) REVERT: B 135 LEU cc_start: 0.8556 (mt) cc_final: 0.8233 (mt) REVERT: B 145 PHE cc_start: 0.8512 (m-80) cc_final: 0.8277 (m-10) REVERT: B 150 VAL cc_start: 0.8805 (t) cc_final: 0.8502 (t) REVERT: B 152 PRO cc_start: 0.9204 (Cg_endo) cc_final: 0.8958 (Cg_exo) REVERT: B 172 LYS cc_start: 0.8974 (mmmt) cc_final: 0.8215 (mmmt) REVERT: B 176 GLU cc_start: 0.6619 (mm-30) cc_final: 0.6393 (mm-30) REVERT: C 59 GLN cc_start: 0.7412 (tp40) cc_final: 0.6886 (tp40) REVERT: C 68 LYS cc_start: 0.5894 (mtmt) cc_final: 0.5282 (mtmt) REVERT: C 96 GLN cc_start: 0.9064 (mm-40) cc_final: 0.8548 (mm-40) REVERT: C 102 TYR cc_start: 0.7447 (m-10) cc_final: 0.7126 (m-10) REVERT: C 106 ILE cc_start: 0.9333 (tt) cc_final: 0.9083 (tt) REVERT: C 111 LEU cc_start: 0.9302 (tp) cc_final: 0.9053 (tp) REVERT: C 124 GLN cc_start: 0.8151 (mm-40) cc_final: 0.7745 (mm-40) REVERT: C 191 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7257 (tp30) REVERT: C 197 LEU cc_start: 0.9354 (mt) cc_final: 0.9125 (mt) REVERT: C 235 ILE cc_start: 0.8859 (tp) cc_final: 0.8478 (tp) REVERT: D 19 GLN cc_start: 0.9025 (mm-40) cc_final: 0.8497 (mm110) REVERT: D 66 LYS cc_start: 0.8774 (ptpt) cc_final: 0.8486 (ptmt) REVERT: D 75 PHE cc_start: 0.6654 (p90) cc_final: 0.6240 (p90) REVERT: D 86 ILE cc_start: 0.8785 (mt) cc_final: 0.8579 (mt) REVERT: D 96 HIS cc_start: 0.8407 (t-90) cc_final: 0.7874 (t70) REVERT: D 105 THR cc_start: 0.8363 (m) cc_final: 0.8079 (m) REVERT: D 118 GLN cc_start: 0.8228 (tm-30) cc_final: 0.7781 (tm-30) REVERT: D 132 SER cc_start: 0.7825 (t) cc_final: 0.7589 (t) REVERT: D 157 SER cc_start: 0.9255 (p) cc_final: 0.9034 (p) REVERT: D 171 VAL cc_start: 0.8372 (t) cc_final: 0.8064 (p) REVERT: D 190 GLU cc_start: 0.7087 (pt0) cc_final: 0.6397 (pt0) REVERT: D 221 ILE cc_start: 0.8136 (mt) cc_final: 0.7926 (mt) REVERT: E 47 VAL cc_start: 0.8922 (t) cc_final: 0.8645 (t) REVERT: E 66 LYS cc_start: 0.8016 (tppt) cc_final: 0.7346 (mmmt) REVERT: E 88 MET cc_start: 0.8658 (tpt) cc_final: 0.8443 (tpt) REVERT: E 132 ARG cc_start: 0.5632 (mtt-85) cc_final: 0.5205 (mtt-85) REVERT: E 156 PHE cc_start: 0.8682 (m-80) cc_final: 0.7984 (m-80) REVERT: E 184 LEU cc_start: 0.8962 (mt) cc_final: 0.7462 (mt) REVERT: E 193 LEU cc_start: 0.8732 (tp) cc_final: 0.8470 (tp) REVERT: E 199 LEU cc_start: 0.8659 (tp) cc_final: 0.8450 (tp) REVERT: E 203 ILE cc_start: 0.8603 (mt) cc_final: 0.8399 (mt) REVERT: E 208 MET cc_start: 0.6345 (ptt) cc_final: 0.6079 (ptt) REVERT: E 212 LEU cc_start: 0.8470 (tp) cc_final: 0.8194 (tp) REVERT: E 244 LYS cc_start: 0.8678 (tppp) cc_final: 0.8359 (tppp) REVERT: F 6 TYR cc_start: 0.8177 (m-80) cc_final: 0.7627 (m-10) REVERT: F 21 GLN cc_start: 0.8630 (mm-40) cc_final: 0.8332 (mp10) REVERT: F 66 CYS cc_start: 0.9099 (t) cc_final: 0.8223 (t) REVERT: F 87 TYR cc_start: 0.8856 (t80) cc_final: 0.8402 (t80) REVERT: F 88 LEU cc_start: 0.8585 (tp) cc_final: 0.8012 (tp) REVERT: F 94 TYR cc_start: 0.8042 (t80) cc_final: 0.7719 (t80) REVERT: F 103 LEU cc_start: 0.9212 (tp) cc_final: 0.8926 (tp) REVERT: F 132 LEU cc_start: 0.9263 (mt) cc_final: 0.8897 (mt) REVERT: F 133 LEU cc_start: 0.8773 (mt) cc_final: 0.8509 (mt) REVERT: F 134 ILE cc_start: 0.8376 (tp) cc_final: 0.8068 (tp) REVERT: F 156 LEU cc_start: 0.8585 (mt) cc_final: 0.8139 (mt) REVERT: F 172 LEU cc_start: 0.9225 (mm) cc_final: 0.8672 (mm) REVERT: F 173 GLU cc_start: 0.7449 (mm-30) cc_final: 0.6928 (mm-30) REVERT: F 194 VAL cc_start: 0.8911 (t) cc_final: 0.8626 (t) REVERT: G 23 GLN cc_start: 0.8886 (tp-100) cc_final: 0.8633 (mm-40) REVERT: G 29 LYS cc_start: 0.8629 (mtpt) cc_final: 0.7707 (ttmm) REVERT: G 60 VAL cc_start: 0.9311 (t) cc_final: 0.8484 (t) REVERT: G 86 ARG cc_start: 0.7876 (tpp80) cc_final: 0.7520 (tpp80) REVERT: G 194 LYS cc_start: 0.9120 (mttt) cc_final: 0.8790 (mtmm) REVERT: G 211 ASP cc_start: 0.6886 (t70) cc_final: 0.6616 (t70) REVERT: G 212 PHE cc_start: 0.6944 (p90) cc_final: 0.6265 (p90) REVERT: 1 23 LEU cc_start: 0.9061 (mp) cc_final: 0.8721 (mp) REVERT: 1 35 ILE cc_start: 0.7092 (mp) cc_final: 0.6675 (mp) REVERT: 1 41 ASP cc_start: 0.7412 (p0) cc_final: 0.7201 (p0) REVERT: 1 84 THR cc_start: 0.9038 (m) cc_final: 0.8752 (m) REVERT: 1 99 LYS cc_start: 0.8730 (mmmm) cc_final: 0.8099 (tttt) REVERT: 1 165 LYS cc_start: 0.9064 (tttm) cc_final: 0.8588 (mtpp) REVERT: 1 172 ILE cc_start: 0.9579 (mm) cc_final: 0.9378 (mm) REVERT: 2 91 ASN cc_start: 0.9070 (p0) cc_final: 0.8544 (p0) REVERT: 2 93 GLU cc_start: 0.7693 (tp30) cc_final: 0.7262 (tp30) REVERT: 2 100 SER cc_start: 0.9635 (m) cc_final: 0.9192 (p) REVERT: 2 114 GLN cc_start: 0.7255 (tt0) cc_final: 0.6297 (tt0) REVERT: 2 116 LEU cc_start: 0.9481 (mt) cc_final: 0.9157 (mt) REVERT: 2 120 GLN cc_start: 0.8850 (mm110) cc_final: 0.8575 (tp-100) REVERT: 2 140 PHE cc_start: 0.8311 (m-80) cc_final: 0.7994 (m-10) REVERT: 2 164 MET cc_start: 0.8856 (tpt) cc_final: 0.8475 (tpt) REVERT: 2 177 LYS cc_start: 0.9106 (tmmt) cc_final: 0.8546 (ptmm) REVERT: 2 207 MET cc_start: 0.5971 (ttt) cc_final: 0.5418 (ttt) REVERT: 2 208 GLU cc_start: 0.6969 (mt-10) cc_final: 0.6264 (mt-10) REVERT: 2 215 TYR cc_start: 0.7526 (t80) cc_final: 0.6215 (t80) REVERT: 2 244 GLU cc_start: 0.8335 (tp30) cc_final: 0.7792 (tp30) REVERT: 3 6 SER cc_start: 0.9578 (p) cc_final: 0.9128 (m) REVERT: 3 7 ILE cc_start: 0.8996 (mm) cc_final: 0.8678 (mm) REVERT: 3 34 LEU cc_start: 0.8768 (tp) cc_final: 0.8515 (tp) REVERT: 3 72 ASN cc_start: 0.8208 (m-40) cc_final: 0.7557 (m110) REVERT: 3 96 TYR cc_start: 0.8213 (t80) cc_final: 0.7194 (t80) REVERT: 3 131 ASP cc_start: 0.8096 (p0) cc_final: 0.7709 (p0) REVERT: 3 158 LEU cc_start: 0.8369 (mt) cc_final: 0.7536 (tp) REVERT: 3 167 ILE cc_start: 0.8732 (tt) cc_final: 0.8399 (tt) REVERT: 3 172 LEU cc_start: 0.8415 (mt) cc_final: 0.8055 (mt) REVERT: 3 180 LEU cc_start: 0.8367 (mt) cc_final: 0.8148 (mt) REVERT: 3 181 SER cc_start: 0.8417 (t) cc_final: 0.7903 (p) REVERT: 3 190 ILE cc_start: 0.8268 (mt) cc_final: 0.7909 (mt) REVERT: 3 200 LEU cc_start: 0.8813 (mp) cc_final: 0.8493 (mp) REVERT: 4 64 ILE cc_start: 0.9384 (mm) cc_final: 0.9111 (mm) REVERT: 4 80 VAL cc_start: 0.8955 (t) cc_final: 0.8689 (t) REVERT: 4 83 PHE cc_start: 0.9268 (t80) cc_final: 0.8770 (t80) REVERT: 4 85 ARG cc_start: 0.9053 (ttp80) cc_final: 0.8183 (ttp80) REVERT: 4 112 ASN cc_start: 0.7838 (m-40) cc_final: 0.7356 (p0) REVERT: 4 116 LEU cc_start: 0.7823 (tp) cc_final: 0.7600 (tp) REVERT: 4 155 GLU cc_start: 0.8992 (pm20) cc_final: 0.8616 (pm20) REVERT: 4 183 ILE cc_start: 0.8580 (mp) cc_final: 0.8332 (mm) REVERT: 4 186 LYS cc_start: 0.7853 (pttt) cc_final: 0.7409 (ptmm) REVERT: 5 91 VAL cc_start: 0.7615 (m) cc_final: 0.7124 (m) REVERT: 5 111 GLU cc_start: 0.8101 (mm-30) cc_final: 0.7721 (mm-30) REVERT: 5 129 PHE cc_start: 0.7614 (t80) cc_final: 0.5807 (t80) REVERT: 5 130 TRP cc_start: 0.8936 (m100) cc_final: 0.7548 (m100) REVERT: 5 131 GLU cc_start: 0.7572 (pt0) cc_final: 0.7294 (pt0) REVERT: 5 149 ILE cc_start: 0.9151 (tp) cc_final: 0.8917 (tp) REVERT: 5 158 LEU cc_start: 0.9166 (tp) cc_final: 0.8916 (tt) REVERT: 5 164 GLN cc_start: 0.9004 (tt0) cc_final: 0.8533 (tp40) REVERT: 5 196 ARG cc_start: 0.8540 (ttp80) cc_final: 0.7629 (ttt90) REVERT: 5 208 GLN cc_start: 0.8060 (pp30) cc_final: 0.7808 (pp30) REVERT: 5 215 LEU cc_start: 0.8086 (tp) cc_final: 0.7809 (tp) REVERT: 5 222 ASP cc_start: 0.8415 (m-30) cc_final: 0.8133 (m-30) REVERT: 5 261 ILE cc_start: 0.7457 (mt) cc_final: 0.7200 (mt) REVERT: 5 284 ASN cc_start: 0.7512 (m-40) cc_final: 0.7279 (m-40) REVERT: 6 37 ASN cc_start: 0.8484 (t0) cc_final: 0.8225 (m110) REVERT: 6 38 ILE cc_start: 0.9049 (pt) cc_final: 0.8678 (pt) REVERT: 6 43 ILE cc_start: 0.8722 (mt) cc_final: 0.8500 (mt) REVERT: 6 60 MET cc_start: 0.7538 (ttm) cc_final: 0.7138 (ttm) REVERT: 6 85 PHE cc_start: 0.9096 (m-10) cc_final: 0.8827 (m-80) REVERT: 6 125 ASP cc_start: 0.8572 (m-30) cc_final: 0.7952 (m-30) REVERT: 6 139 TYR cc_start: 0.7018 (p90) cc_final: 0.6810 (p90) REVERT: 6 161 GLN cc_start: 0.8103 (mm-40) cc_final: 0.7630 (tp40) REVERT: 6 163 ASN cc_start: 0.7948 (t0) cc_final: 0.7552 (t0) REVERT: 6 200 THR cc_start: 0.8195 (m) cc_final: 0.7895 (m) REVERT: 6 214 ILE cc_start: 0.9019 (mp) cc_final: 0.8745 (mp) REVERT: 6 227 LEU cc_start: 0.8287 (tp) cc_final: 0.7986 (tp) REVERT: 7 59 ASN cc_start: 0.7762 (p0) cc_final: 0.7522 (p0) REVERT: 7 74 ARG cc_start: 0.7929 (mtp180) cc_final: 0.7197 (mtp180) REVERT: 7 90 ILE cc_start: 0.8855 (mp) cc_final: 0.8616 (mp) REVERT: 7 128 TYR cc_start: 0.8779 (t80) cc_final: 0.8449 (t80) REVERT: 7 154 SER cc_start: 0.8609 (m) cc_final: 0.8229 (t) REVERT: 7 183 MET cc_start: 0.6669 (mtt) cc_final: 0.6274 (mtt) REVERT: 7 185 ASN cc_start: 0.8559 (t0) cc_final: 0.8192 (t0) REVERT: 7 198 ILE cc_start: 0.9157 (mm) cc_final: 0.8927 (mm) REVERT: 7 215 ARG cc_start: 0.7675 (ttm110) cc_final: 0.7192 (ttm110) REVERT: 7 220 ARG cc_start: 0.7400 (tpp-160) cc_final: 0.6984 (mmt180) REVERT: 7 224 SER cc_start: 0.8930 (m) cc_final: 0.8455 (m) REVERT: 7 225 SER cc_start: 0.8324 (m) cc_final: 0.8077 (m) REVERT: 7 232 ILE cc_start: 0.7492 (mt) cc_final: 0.7272 (mt) REVERT: 7 253 ASP cc_start: 0.6714 (p0) cc_final: 0.6228 (p0) REVERT: 7 259 LYS cc_start: 0.8453 (mmmm) cc_final: 0.7764 (pttt) REVERT: W 30 ILE cc_start: 0.8407 (pt) cc_final: 0.8002 (pt) REVERT: W 126 ILE cc_start: 0.9267 (mt) cc_final: 0.8035 (mt) REVERT: W 132 LEU cc_start: 0.8573 (mt) cc_final: 0.8144 (mm) REVERT: W 134 LYS cc_start: 0.8556 (ptpp) cc_final: 0.8246 (ptpp) REVERT: W 137 VAL cc_start: 0.7471 (t) cc_final: 0.7035 (t) REVERT: W 179 ARG cc_start: 0.4716 (mpp-170) cc_final: 0.4389 (mpp80) REVERT: V 27 VAL cc_start: 0.8704 (t) cc_final: 0.8410 (p) REVERT: V 35 LEU cc_start: 0.9002 (mp) cc_final: 0.8427 (mp) REVERT: V 39 LYS cc_start: 0.9223 (tttm) cc_final: 0.8806 (tppt) REVERT: V 58 VAL cc_start: 0.8334 (m) cc_final: 0.8022 (t) REVERT: V 63 VAL cc_start: 0.7991 (t) cc_final: 0.7354 (t) REVERT: V 84 ASP cc_start: 0.4332 (t70) cc_final: 0.3736 (t0) REVERT: V 88 GLN cc_start: 0.8371 (pt0) cc_final: 0.7603 (pp30) REVERT: V 93 ASP cc_start: 0.8116 (m-30) cc_final: 0.7624 (m-30) REVERT: V 94 MET cc_start: 0.7322 (mmm) cc_final: 0.6754 (mmm) REVERT: V 126 GLN cc_start: 0.8709 (tp40) cc_final: 0.7168 (tp-100) REVERT: V 130 GLU cc_start: 0.7636 (tp30) cc_final: 0.7220 (tp30) REVERT: V 137 VAL cc_start: 0.8870 (p) cc_final: 0.8531 (p) REVERT: V 158 LEU cc_start: 0.8736 (mm) cc_final: 0.8244 (mm) REVERT: V 203 TYR cc_start: 0.8565 (m-80) cc_final: 0.8318 (m-80) REVERT: V 234 GLU cc_start: 0.7363 (mm-30) cc_final: 0.7045 (mm-30) REVERT: V 235 GLU cc_start: 0.6255 (mm-30) cc_final: 0.5872 (mm-30) REVERT: V 236 SER cc_start: 0.9329 (m) cc_final: 0.9111 (p) REVERT: V 238 LEU cc_start: 0.9001 (tp) cc_final: 0.8615 (tp) REVERT: V 288 LEU cc_start: 0.8701 (tp) cc_final: 0.8071 (tt) REVERT: T 61 ILE cc_start: 0.7052 (mt) cc_final: 0.6738 (mt) REVERT: T 123 HIS cc_start: 0.5360 (m90) cc_final: 0.4779 (m90) REVERT: T 146 ILE cc_start: 0.8923 (mt) cc_final: 0.8632 (tp) REVERT: T 149 ASP cc_start: 0.7665 (t0) cc_final: 0.6758 (t0) REVERT: T 260 ILE cc_start: 0.8753 (mt) cc_final: 0.8477 (mp) REVERT: T 262 LYS cc_start: 0.9231 (mttp) cc_final: 0.8482 (mmmm) REVERT: T 268 ILE cc_start: 0.8425 (pt) cc_final: 0.8175 (pt) REVERT: T 270 ILE cc_start: 0.9302 (mt) cc_final: 0.9049 (mm) REVERT: Y 70 ASP cc_start: 0.6977 (t0) cc_final: 0.6202 (t0) REVERT: Z 10 GLN cc_start: 0.0585 (tm-30) cc_final: -0.0369 (tp40) REVERT: Z 124 MET cc_start: 0.2070 (mmm) cc_final: 0.1609 (tpt) REVERT: Z 501 LYS cc_start: 0.4288 (mmmm) cc_final: 0.2904 (pttm) REVERT: Z 575 MET cc_start: 0.3107 (mmt) cc_final: 0.2734 (mmm) REVERT: Z 724 GLU cc_start: 0.5767 (pp20) cc_final: 0.5190 (pp20) REVERT: Z 756 MET cc_start: 0.6461 (mtm) cc_final: 0.3434 (mmm) REVERT: Z 837 TYR cc_start: -0.0442 (m-80) cc_final: -0.1303 (m-80) REVERT: N 102 VAL cc_start: 0.9156 (t) cc_final: 0.8952 (t) REVERT: N 185 ILE cc_start: 0.6973 (pt) cc_final: 0.6627 (pt) REVERT: N 225 LEU cc_start: 0.8794 (mm) cc_final: 0.8478 (mm) REVERT: N 257 ILE cc_start: 0.8792 (mm) cc_final: 0.8569 (mm) REVERT: N 309 ILE cc_start: 0.7655 (pt) cc_final: 0.7416 (pt) REVERT: N 324 LYS cc_start: 0.7084 (tptt) cc_final: 0.6624 (tptp) REVERT: N 329 HIS cc_start: 0.5773 (t70) cc_final: 0.4614 (t70) REVERT: N 334 VAL cc_start: 0.9107 (t) cc_final: 0.8331 (t) REVERT: N 340 HIS cc_start: 0.7543 (m170) cc_final: 0.6787 (m90) REVERT: N 358 LYS cc_start: 0.8519 (ptpt) cc_final: 0.8298 (ttpt) REVERT: N 379 LEU cc_start: 0.7395 (mm) cc_final: 0.7056 (tp) REVERT: N 386 MET cc_start: 0.7401 (tpp) cc_final: 0.7128 (tmm) REVERT: N 408 LEU cc_start: 0.8704 (tp) cc_final: 0.8412 (tp) REVERT: N 410 LEU cc_start: 0.8937 (mt) cc_final: 0.8658 (mt) REVERT: N 429 GLU cc_start: 0.7715 (pt0) cc_final: 0.5781 (mm-30) REVERT: N 443 LEU cc_start: 0.8737 (tp) cc_final: 0.8303 (tp) REVERT: N 444 HIS cc_start: 0.7089 (t70) cc_final: 0.6877 (t70) REVERT: N 452 LEU cc_start: 0.8131 (mt) cc_final: 0.7847 (mt) REVERT: N 479 GLU cc_start: 0.7457 (pt0) cc_final: 0.6347 (pt0) REVERT: N 507 GLU cc_start: 0.7302 (mp0) cc_final: 0.6030 (mm-30) REVERT: N 538 LYS cc_start: 0.8418 (mtpp) cc_final: 0.7822 (ttpt) REVERT: N 548 ARG cc_start: 0.8797 (mtm180) cc_final: 0.8566 (ptp90) REVERT: N 600 THR cc_start: 0.7475 (m) cc_final: 0.7263 (m) REVERT: N 601 THR cc_start: 0.8714 (p) cc_final: 0.8404 (p) REVERT: N 638 ILE cc_start: 0.7749 (mt) cc_final: 0.7390 (mt) REVERT: N 642 ASP cc_start: 0.6768 (m-30) cc_final: 0.6435 (m-30) REVERT: N 645 THR cc_start: 0.9490 (p) cc_final: 0.9267 (p) REVERT: N 657 MET cc_start: 0.8537 (mtm) cc_final: 0.8327 (mtm) REVERT: N 662 MET cc_start: 0.6681 (ptm) cc_final: 0.6010 (ptm) REVERT: N 735 MET cc_start: 0.7955 (ptm) cc_final: 0.7610 (ptt) REVERT: N 739 PHE cc_start: 0.7318 (p90) cc_final: 0.7070 (p90) REVERT: N 742 TRP cc_start: 0.7013 (t-100) cc_final: 0.5694 (t60) REVERT: N 907 ASP cc_start: 0.6145 (t0) cc_final: 0.5703 (t0) REVERT: S 100 HIS cc_start: 0.3690 (m-70) cc_final: 0.3202 (m-70) REVERT: S 134 ILE cc_start: 0.5031 (mm) cc_final: 0.4289 (mm) REVERT: S 239 ARG cc_start: 0.8256 (tpp80) cc_final: 0.7699 (ttt-90) REVERT: S 240 ASP cc_start: 0.6001 (t0) cc_final: 0.5635 (t0) REVERT: S 274 PHE cc_start: 0.8119 (t80) cc_final: 0.7691 (t80) REVERT: S 315 LYS cc_start: 0.8538 (mttm) cc_final: 0.8012 (mmtt) REVERT: S 318 CYS cc_start: 0.8311 (m) cc_final: 0.8018 (m) REVERT: S 348 LEU cc_start: 0.9193 (mt) cc_final: 0.8972 (mt) REVERT: S 359 LYS cc_start: 0.8242 (mmpt) cc_final: 0.7519 (mmmt) REVERT: S 367 TYR cc_start: 0.8431 (m-10) cc_final: 0.7258 (m-80) REVERT: S 437 ASN cc_start: 0.6891 (t0) cc_final: 0.5854 (t0) REVERT: S 462 ASP cc_start: 0.7114 (t0) cc_final: 0.6856 (t0) REVERT: S 469 ASN cc_start: 0.8277 (m-40) cc_final: 0.7442 (m110) REVERT: P 1 MET cc_start: 0.2931 (mmt) cc_final: 0.1807 (mmt) REVERT: P 101 MET cc_start: 0.7742 (mtp) cc_final: 0.7382 (ttt) REVERT: P 123 ARG cc_start: 0.7126 (ttp-170) cc_final: 0.6736 (ttp-170) REVERT: P 171 MET cc_start: 0.8624 (ppp) cc_final: 0.7929 (ppp) REVERT: P 227 ILE cc_start: 0.9274 (mt) cc_final: 0.8964 (mt) REVERT: P 229 LEU cc_start: 0.8808 (mt) cc_final: 0.8499 (mm) REVERT: P 246 GLN cc_start: 0.6615 (OUTLIER) cc_final: 0.6366 (pp30) REVERT: P 260 VAL cc_start: 0.9184 (t) cc_final: 0.8946 (t) REVERT: P 265 VAL cc_start: 0.9248 (m) cc_final: 0.8879 (p) REVERT: P 340 ASP cc_start: 0.5658 (t0) cc_final: 0.5150 (t0) REVERT: P 366 ASN cc_start: 0.9104 (m-40) cc_final: 0.8568 (t0) REVERT: P 373 GLU cc_start: 0.7670 (tm-30) cc_final: 0.7417 (pp20) REVERT: Q 67 THR cc_start: 0.8676 (m) cc_final: 0.8293 (m) REVERT: Q 68 MET cc_start: 0.4765 (ttm) cc_final: 0.4154 (ttm) REVERT: Q 86 MET cc_start: 0.4360 (mmm) cc_final: 0.3626 (ppp) REVERT: Q 162 LEU cc_start: 0.6680 (tp) cc_final: 0.6356 (tp) REVERT: Q 174 LEU cc_start: 0.7632 (mt) cc_final: 0.7419 (mt) REVERT: Q 185 TYR cc_start: 0.6685 (m-80) cc_final: 0.6323 (m-80) REVERT: Q 186 HIS cc_start: 0.5821 (t-170) cc_final: 0.4385 (t70) REVERT: Q 225 LEU cc_start: 0.8895 (tp) cc_final: 0.7761 (tp) REVERT: Q 233 LYS cc_start: 0.7987 (mmtm) cc_final: 0.7303 (mppt) REVERT: Q 271 MET cc_start: 0.8673 (mmm) cc_final: 0.8351 (ttt) REVERT: Q 272 LEU cc_start: 0.8638 (mt) cc_final: 0.8335 (mt) REVERT: Q 275 ILE cc_start: 0.8419 (pt) cc_final: 0.8113 (mp) REVERT: Q 366 ILE cc_start: 0.8163 (pt) cc_final: 0.7949 (pt) REVERT: Q 382 LEU cc_start: 0.9250 (mm) cc_final: 0.9010 (mm) REVERT: Q 408 THR cc_start: 0.8723 (m) cc_final: 0.8437 (m) REVERT: Q 413 LEU cc_start: 0.9086 (mt) cc_final: 0.8794 (mt) REVERT: Q 429 LYS cc_start: 0.8558 (tttm) cc_final: 0.8320 (tmtt) REVERT: R 33 LEU cc_start: 0.8092 (mt) cc_final: 0.7754 (mt) REVERT: R 63 TYR cc_start: 0.3392 (t80) cc_final: 0.2820 (t80) REVERT: R 140 TYR cc_start: 0.6210 (t80) cc_final: 0.5859 (t80) REVERT: R 149 ASN cc_start: 0.7884 (m-40) cc_final: 0.6106 (m-40) REVERT: R 167 LYS cc_start: 0.8854 (tmmt) cc_final: 0.8327 (pttp) REVERT: R 179 PHE cc_start: 0.6441 (m-80) cc_final: 0.6226 (m-80) REVERT: R 219 LEU cc_start: 0.9230 (tp) cc_final: 0.8998 (tp) REVERT: R 224 PHE cc_start: 0.7398 (m-80) cc_final: 0.6503 (m-80) REVERT: R 244 THR cc_start: 0.7534 (p) cc_final: 0.7090 (p) REVERT: R 292 LEU cc_start: 0.8982 (tp) cc_final: 0.8570 (tp) REVERT: R 308 LEU cc_start: 0.8501 (tp) cc_final: 0.8072 (tp) REVERT: R 322 LEU cc_start: 0.8928 (mt) cc_final: 0.8587 (mt) REVERT: R 332 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.6732 (pp20) REVERT: R 382 ASP cc_start: 0.8363 (t0) cc_final: 0.7025 (p0) REVERT: R 403 LEU cc_start: 0.8938 (tt) cc_final: 0.8343 (tt) REVERT: R 405 LYS cc_start: 0.9220 (mptt) cc_final: 0.8884 (mmtt) REVERT: U 1 MET cc_start: 0.5012 (tpp) cc_final: 0.4519 (tpp) REVERT: U 6 GLU cc_start: 0.5972 (tt0) cc_final: 0.4634 (tt0) REVERT: U 7 LYS cc_start: 0.7908 (mmtp) cc_final: 0.7279 (mmtp) REVERT: U 14 VAL cc_start: 0.8997 (t) cc_final: 0.8782 (t) REVERT: U 19 LEU cc_start: 0.8748 (tp) cc_final: 0.8384 (tp) REVERT: U 26 GLN cc_start: 0.7410 (OUTLIER) cc_final: 0.7134 (tp-100) REVERT: U 29 GLU cc_start: 0.6222 (pm20) cc_final: 0.5548 (pm20) REVERT: U 32 ARG cc_start: 0.8213 (mmt180) cc_final: 0.7637 (mmt90) REVERT: U 37 ILE cc_start: 0.8593 (mt) cc_final: 0.7942 (mt) REVERT: U 38 LEU cc_start: 0.7641 (mt) cc_final: 0.7431 (mt) REVERT: U 45 THR cc_start: 0.9202 (m) cc_final: 0.8927 (m) REVERT: U 46 ILE cc_start: 0.8025 (mm) cc_final: 0.7658 (mm) REVERT: U 70 HIS cc_start: 0.7246 (m-70) cc_final: 0.6663 (m-70) REVERT: U 76 MET cc_start: 0.7169 (tpt) cc_final: 0.6857 (tpt) REVERT: U 90 ILE cc_start: 0.8202 (pt) cc_final: 0.7234 (mt) REVERT: U 92 TRP cc_start: 0.7831 (p-90) cc_final: 0.6867 (p-90) REVERT: U 93 TYR cc_start: 0.7089 (p90) cc_final: 0.6402 (p90) REVERT: U 104 LEU cc_start: 0.8694 (tp) cc_final: 0.8377 (tp) REVERT: U 112 LYS cc_start: 0.7741 (pttt) cc_final: 0.7315 (pttp) REVERT: U 120 LEU cc_start: 0.8866 (tp) cc_final: 0.8638 (tp) REVERT: U 160 THR cc_start: 0.6297 (m) cc_final: 0.6050 (m) REVERT: U 167 GLU cc_start: 0.7981 (mt-10) cc_final: 0.5854 (mt-10) REVERT: U 172 GLU cc_start: 0.8443 (pt0) cc_final: 0.8011 (pt0) REVERT: U 198 LYS cc_start: 0.8594 (mtmm) cc_final: 0.8222 (mttp) REVERT: U 203 LYS cc_start: 0.8489 (mmtp) cc_final: 0.8245 (mttp) REVERT: U 229 LEU cc_start: 0.8167 (tp) cc_final: 0.7731 (tp) REVERT: U 233 PHE cc_start: 0.7426 (m-80) cc_final: 0.6390 (m-80) REVERT: U 256 ASN cc_start: 0.6073 (t160) cc_final: 0.5824 (t0) REVERT: U 274 MET cc_start: 0.7466 (ttm) cc_final: 0.6949 (ttm) REVERT: O 62 TYR cc_start: 0.5457 (t80) cc_final: 0.5225 (t80) REVERT: O 149 LEU cc_start: 0.7537 (mp) cc_final: 0.6867 (mp) REVERT: O 171 PHE cc_start: 0.6928 (t80) cc_final: 0.6603 (t80) REVERT: O 195 TYR cc_start: 0.6549 (t80) cc_final: 0.6250 (t80) REVERT: O 198 THR cc_start: 0.8545 (p) cc_final: 0.8268 (m) REVERT: O 199 LEU cc_start: 0.8659 (mt) cc_final: 0.8215 (pp) REVERT: O 294 MET cc_start: 0.6679 (mtt) cc_final: 0.6065 (mtt) REVERT: O 332 ILE cc_start: 0.8563 (tp) cc_final: 0.7455 (tp) REVERT: O 351 SER cc_start: 0.8573 (m) cc_final: 0.8173 (p) REVERT: H 105 ILE cc_start: 0.7203 (tt) cc_final: 0.6650 (tt) REVERT: H 293 GLU cc_start: 0.7526 (mm-30) cc_final: 0.6387 (mm-30) REVERT: H 306 ILE cc_start: 0.8195 (mt) cc_final: 0.7979 (mt) REVERT: H 356 ASN cc_start: 0.8080 (t0) cc_final: 0.7841 (t0) REVERT: H 359 ASN cc_start: 0.8203 (m110) cc_final: 0.7878 (m-40) REVERT: H 382 LEU cc_start: 0.7207 (tp) cc_final: 0.6843 (tp) REVERT: H 398 VAL cc_start: 0.7544 (p) cc_final: 0.7286 (p) REVERT: H 443 PHE cc_start: 0.7716 (m-80) cc_final: 0.6939 (m-80) REVERT: H 464 MET cc_start: 0.5514 (mmt) cc_final: 0.4645 (mmt) REVERT: I 55 CYS cc_start: 0.6160 (p) cc_final: 0.5777 (t) REVERT: I 60 LEU cc_start: 0.8814 (mm) cc_final: 0.8483 (mm) REVERT: I 69 LEU cc_start: 0.8785 (tp) cc_final: 0.8474 (tp) REVERT: I 105 SER cc_start: 0.8121 (p) cc_final: 0.7779 (p) REVERT: I 112 ILE cc_start: 0.7116 (pt) cc_final: 0.6720 (pt) REVERT: I 119 ILE cc_start: 0.8735 (mp) cc_final: 0.8255 (mp) REVERT: I 126 PRO cc_start: 0.8897 (Cg_exo) cc_final: 0.8472 (Cg_endo) REVERT: I 168 VAL cc_start: 0.6911 (m) cc_final: 0.6287 (m) REVERT: I 173 MET cc_start: 0.6658 (mmt) cc_final: 0.5634 (mmp) REVERT: I 243 THR cc_start: 0.7784 (m) cc_final: 0.7559 (m) REVERT: I 259 ASP cc_start: 0.6546 (t70) cc_final: 0.6201 (t70) REVERT: I 261 PRO cc_start: 0.9201 (Cg_exo) cc_final: 0.8926 (Cg_endo) REVERT: I 430 GLU cc_start: 0.7081 (tm-30) cc_final: 0.6232 (tm-30) REVERT: K 69 LYS cc_start: 0.8271 (mtmm) cc_final: 0.7871 (tppt) REVERT: K 71 GLU cc_start: 0.7142 (mt-10) cc_final: 0.6395 (mt-10) REVERT: K 74 HIS cc_start: 0.5176 (m90) cc_final: 0.4815 (m170) REVERT: K 99 PHE cc_start: 0.8657 (t80) cc_final: 0.8099 (t80) REVERT: K 219 LYS cc_start: 0.8998 (mtmm) cc_final: 0.7428 (mttp) REVERT: K 295 ILE cc_start: 0.8641 (mm) cc_final: 0.8358 (mm) REVERT: K 300 LEU cc_start: 0.8761 (mt) cc_final: 0.8435 (mt) REVERT: K 306 PHE cc_start: 0.7533 (t80) cc_final: 0.6377 (t80) REVERT: K 316 MET cc_start: 0.7523 (ttm) cc_final: 0.7233 (ttp) REVERT: K 318 THR cc_start: 0.8951 (t) cc_final: 0.8475 (m) REVERT: K 322 ASP cc_start: 0.6491 (p0) cc_final: 0.5847 (p0) REVERT: K 334 LEU cc_start: 0.6307 (mt) cc_final: 0.5933 (mt) REVERT: K 338 ILE cc_start: 0.9192 (mp) cc_final: 0.8829 (mm) REVERT: K 387 MET cc_start: 0.9026 (mmm) cc_final: 0.8661 (mmp) REVERT: K 388 GLN cc_start: 0.8989 (mm110) cc_final: 0.8599 (mm110) REVERT: K 404 GLN cc_start: 0.7942 (tp-100) cc_final: 0.7704 (tp-100) REVERT: K 409 GLU cc_start: 0.7992 (pp20) cc_final: 0.7258 (pp20) REVERT: L 80 ASN cc_start: 0.8238 (m-40) cc_final: 0.7576 (m-40) REVERT: L 85 GLU cc_start: 0.6915 (pp20) cc_final: 0.5105 (pp20) REVERT: L 108 VAL cc_start: 0.8752 (t) cc_final: 0.8455 (t) REVERT: L 140 LEU cc_start: 0.7490 (mt) cc_final: 0.7235 (mt) REVERT: L 153 LEU cc_start: 0.8561 (mm) cc_final: 0.8163 (mm) REVERT: L 189 GLN cc_start: 0.9240 (mm-40) cc_final: 0.8390 (mp10) REVERT: L 219 LEU cc_start: 0.8669 (tp) cc_final: 0.8431 (tp) REVERT: L 226 THR cc_start: 0.9154 (p) cc_final: 0.8884 (t) REVERT: L 228 LYS cc_start: 0.9261 (mtmm) cc_final: 0.8542 (mttt) REVERT: L 322 LYS cc_start: 0.7536 (mmtm) cc_final: 0.7261 (mptt) REVERT: L 324 ILE cc_start: 0.7749 (tp) cc_final: 0.7399 (tp) REVERT: L 325 MET cc_start: 0.5747 (ttm) cc_final: 0.4962 (ttm) REVERT: L 365 THR cc_start: 0.8317 (p) cc_final: 0.8073 (p) REVERT: L 435 GLN cc_start: 0.8449 (pp30) cc_final: 0.8235 (pp30) REVERT: M 53 HIS cc_start: 0.7453 (t70) cc_final: 0.7067 (t-170) REVERT: M 58 MET cc_start: 0.6456 (mtp) cc_final: 0.6230 (mtp) REVERT: M 65 ASN cc_start: 0.7708 (m-40) cc_final: 0.7330 (t0) REVERT: M 85 VAL cc_start: 0.7817 (t) cc_final: 0.7235 (m) REVERT: M 173 ASP cc_start: 0.7372 (p0) cc_final: 0.6922 (p0) REVERT: M 188 LYS cc_start: 0.8881 (tptt) cc_final: 0.8411 (ptmm) REVERT: M 192 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8091 (mt-10) REVERT: M 244 LEU cc_start: 0.7918 (mp) cc_final: 0.7715 (mp) REVERT: M 262 LEU cc_start: 0.8620 (tp) cc_final: 0.8309 (tp) REVERT: M 263 VAL cc_start: 0.9427 (t) cc_final: 0.9123 (p) REVERT: M 271 LYS cc_start: 0.7825 (tptt) cc_final: 0.7557 (tptt) REVERT: M 276 THR cc_start: 0.7026 (m) cc_final: 0.6766 (m) REVERT: M 396 VAL cc_start: 0.9484 (t) cc_final: 0.8731 (t) REVERT: M 417 GLU cc_start: 0.7202 (tp30) cc_final: 0.6212 (tp30) REVERT: J 42 ARG cc_start: 0.7458 (ptt-90) cc_final: 0.7152 (ptt-90) REVERT: J 121 MET cc_start: 0.7089 (mmp) cc_final: 0.6849 (mmm) REVERT: J 157 ILE cc_start: 0.7924 (mt) cc_final: 0.7626 (mm) REVERT: J 158 LYS cc_start: 0.8047 (ptmt) cc_final: 0.7793 (ptmt) REVERT: J 195 LYS cc_start: 0.7953 (mtpt) cc_final: 0.7222 (mtmt) REVERT: J 231 ARG cc_start: 0.6428 (mtp180) cc_final: 0.5775 (mtp-110) REVERT: J 328 LEU cc_start: 0.9297 (tp) cc_final: 0.8863 (mt) outliers start: 8 outliers final: 1 residues processed: 5013 average time/residue: 0.9015 time to fit residues: 7835.1903 Evaluate side-chains 4217 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 4213 time to evaluate : 8.059 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 1288 optimal weight: 0.9980 chunk 150 optimal weight: 20.0000 chunk 761 optimal weight: 20.0000 chunk 975 optimal weight: 9.9990 chunk 756 optimal weight: 30.0000 chunk 1124 optimal weight: 7.9990 chunk 746 optimal weight: 30.0000 chunk 1331 optimal weight: 7.9990 chunk 832 optimal weight: 9.9990 chunk 811 optimal weight: 5.9990 chunk 614 optimal weight: 2.9990 overall best weight: 5.1988 ------------------------------------------------------------------------------- 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 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 96 GLN ** c 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 177 GLN ** c 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 96 HIS ** d 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 23 GLN e 99 HIS e 114 GLN e 188 HIS f 43 HIS f 52 ASN g 33 ASN g 123 HIS ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 207 ASN i 189 GLN i 194 ASN j 72 ASN j 89 GLN ** k 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 218 ASN ** l 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 57 ASN ** m 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 59 ASN ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 95 HIS ** n 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 92 ASN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN ** A 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 124 GLN ** C 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 HIS D 70 HIS ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 68 GLN ** G 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 47 HIS 1 129 HIS ** 1 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 169 GLN 4 37 GLN 4 146 HIS 5 160 ASN ** 5 208 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 37 ASN 6 44 ASN 6 103 HIS ** 6 167 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 38 GLN W 86 HIS W 107 HIS W 184 ASN ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 172 GLN T 38 ASN ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 255 GLN X 38 ASN ** X 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 9 GLN ** Z 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 327 GLN Z 434 GLN Z 549 ASN ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 829 GLN ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 874 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 300 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 305 ASN N 315 ASN ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 573 HIS ** N 616 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 635 GLN N 672 ASN ** N 679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 870 ASN S 122 ASN ** S 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 172 ASN ** S 191 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 303 ASN S 311 GLN ** S 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 230 HIS P 246 GLN ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 296 GLN P 315 GLN P 349 ASN ** P 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 308 ASN Q 320 GLN Q 418 GLN ** R 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 323 ASN R 340 GLN R 374 ASN ** R 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 26 GLN ** U 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 116 ASN ** U 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 181 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** ** O 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 186 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 374 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 376 GLN ** H 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 98 GLN ** H 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 295 ASN I 376 ASN ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 93 ASN L 320 GLN L 411 ASN ** M 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 253 GLN ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 ASN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 GLN ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 278 GLN J 295 ASN ** J 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 83 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6977 moved from start: 0.7923 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.093 112340 Z= 0.449 Angle : 0.915 16.274 151827 Z= 0.483 Chirality : 0.049 0.360 17220 Planarity : 0.007 0.099 19584 Dihedral : 7.107 89.178 15373 Min Nonbonded Distance : 1.700 Molprobity Statistics. All-atom Clashscore : 27.70 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.89 % Favored : 94.89 % Rotamer: Outliers : 0.06 % Allowed : 2.29 % Favored : 97.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.02 % 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: -1.05 (0.07), residues: 13924 helix: 0.01 (0.06), residues: 6700 sheet: -0.45 (0.11), residues: 1876 loop : -1.61 (0.08), residues: 5348 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.004 TRP 2 193 HIS 0.018 0.002 HIS H 95 PHE 0.060 0.004 PHE T 220 TYR 0.050 0.003 TYR Z 767 ARG 0.028 0.001 ARG T 224 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4835 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 4828 time to evaluate : 8.987 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: a 43 LEU cc_start: 0.7817 (tp) cc_final: 0.7411 (tp) REVERT: a 59 VAL cc_start: 0.8369 (m) cc_final: 0.7954 (m) REVERT: a 61 ASP cc_start: 0.7233 (t0) cc_final: 0.6847 (t0) REVERT: a 64 LEU cc_start: 0.8037 (tt) cc_final: 0.7714 (tt) REVERT: a 69 VAL cc_start: 0.8144 (t) cc_final: 0.7731 (t) REVERT: a 155 TYR cc_start: 0.7318 (m-10) cc_final: 0.6964 (m-10) REVERT: b 23 TYR cc_start: 0.6465 (m-80) cc_final: 0.6203 (m-80) REVERT: b 35 LEU cc_start: 0.8267 (pp) cc_final: 0.8018 (pp) REVERT: b 66 LEU cc_start: 0.7553 (pt) cc_final: 0.7216 (pt) REVERT: b 88 LYS cc_start: 0.8729 (tttt) cc_final: 0.8524 (tptp) REVERT: b 116 LYS cc_start: 0.8184 (ttpt) cc_final: 0.7941 (ttpt) REVERT: b 117 ILE cc_start: 0.9155 (mt) cc_final: 0.8817 (mt) REVERT: b 134 LEU cc_start: 0.7695 (mt) cc_final: 0.7421 (mt) REVERT: b 185 LEU cc_start: 0.8459 (tp) cc_final: 0.8191 (tp) REVERT: b 187 ASP cc_start: 0.6760 (m-30) cc_final: 0.5846 (m-30) REVERT: c 92 ARG cc_start: 0.8529 (ttm110) cc_final: 0.8061 (ptp-170) REVERT: c 99 LEU cc_start: 0.7833 (tp) cc_final: 0.7293 (tp) REVERT: c 144 TYR cc_start: 0.7894 (m-10) cc_final: 0.7372 (m-10) REVERT: c 175 LEU cc_start: 0.8397 (mt) cc_final: 0.8132 (mt) REVERT: c 192 LEU cc_start: 0.8646 (tt) cc_final: 0.7436 (mt) REVERT: d 52 LEU cc_start: 0.2286 (pt) cc_final: 0.1370 (tp) REVERT: d 67 ILE cc_start: 0.8851 (mm) cc_final: 0.8629 (mm) REVERT: d 71 VAL cc_start: 0.7261 (m) cc_final: 0.6802 (m) REVERT: d 86 ILE cc_start: 0.8535 (mp) cc_final: 0.8245 (mp) REVERT: d 119 ARG cc_start: 0.7160 (ttp-110) cc_final: 0.6786 (ttp-170) REVERT: d 123 SER cc_start: 0.8373 (m) cc_final: 0.8102 (t) REVERT: e 93 ARG cc_start: 0.8801 (mmt90) cc_final: 0.7821 (mmt90) REVERT: e 113 THR cc_start: 0.8478 (p) cc_final: 0.8180 (p) REVERT: e 114 GLN cc_start: 0.7771 (tt0) cc_final: 0.7523 (tt0) REVERT: e 118 ASP cc_start: 0.7909 (m-30) cc_final: 0.7499 (m-30) REVERT: e 208 MET cc_start: 0.7310 (ptm) cc_final: 0.6667 (ptm) REVERT: e 213 ASP cc_start: 0.7759 (p0) cc_final: 0.7489 (p0) REVERT: e 223 THR cc_start: 0.8613 (p) cc_final: 0.7439 (p) REVERT: f 88 LEU cc_start: 0.8847 (tp) cc_final: 0.8048 (tp) REVERT: f 126 ARG cc_start: 0.5556 (ptp-110) cc_final: 0.5127 (ptp-110) REVERT: f 132 LEU cc_start: 0.6777 (mt) cc_final: 0.6303 (mt) REVERT: f 172 LEU cc_start: 0.8462 (mt) cc_final: 0.8190 (mm) REVERT: f 190 ILE cc_start: 0.8259 (mt) cc_final: 0.7960 (mt) REVERT: g 88 LEU cc_start: 0.8804 (tp) cc_final: 0.8519 (tp) REVERT: g 107 ILE cc_start: 0.7992 (mm) cc_final: 0.7400 (tp) REVERT: g 200 ILE cc_start: 0.8060 (mm) cc_final: 0.7543 (mm) REVERT: g 227 LEU cc_start: 0.7721 (mt) cc_final: 0.7504 (mt) REVERT: h 16 THR cc_start: 0.9154 (p) cc_final: 0.8679 (t) REVERT: h 18 LYS cc_start: 0.7760 (mttp) cc_final: 0.7241 (tppt) REVERT: h 50 ILE cc_start: 0.8729 (mp) cc_final: 0.8438 (mp) REVERT: h 75 TYR cc_start: 0.7414 (t80) cc_final: 0.6854 (t80) REVERT: h 97 GLU cc_start: 0.8602 (pp20) cc_final: 0.8031 (pp20) REVERT: h 119 VAL cc_start: 0.8982 (t) cc_final: 0.8769 (t) REVERT: h 120 TYR cc_start: 0.7163 (m-80) cc_final: 0.6845 (m-10) REVERT: h 151 PHE cc_start: 0.9147 (t80) cc_final: 0.8583 (t80) REVERT: h 153 GLU cc_start: 0.7857 (pm20) cc_final: 0.7629 (pm20) REVERT: h 162 ASP cc_start: 0.8677 (m-30) cc_final: 0.8232 (m-30) REVERT: h 187 LEU cc_start: 0.8828 (mt) cc_final: 0.8571 (mt) REVERT: h 194 ARG cc_start: 0.6167 (ptm160) cc_final: 0.5898 (ptm160) REVERT: h 202 TYR cc_start: 0.8988 (p90) cc_final: 0.8787 (p90) REVERT: i 91 ASN cc_start: 0.8931 (p0) cc_final: 0.8651 (p0) REVERT: i 94 LEU cc_start: 0.8758 (tp) cc_final: 0.8013 (tp) REVERT: i 109 LEU cc_start: 0.8527 (tp) cc_final: 0.7991 (tp) REVERT: i 112 LEU cc_start: 0.8664 (mt) cc_final: 0.8209 (mt) REVERT: i 114 GLN cc_start: 0.8203 (mp10) cc_final: 0.7795 (mm-40) REVERT: i 129 VAL cc_start: 0.8348 (t) cc_final: 0.8002 (t) REVERT: i 207 MET cc_start: 0.7810 (mmp) cc_final: 0.7440 (mmp) REVERT: i 228 LYS cc_start: 0.7798 (mmtt) cc_final: 0.7413 (mmtm) REVERT: j 18 LYS cc_start: 0.8770 (tttt) cc_final: 0.8426 (tppt) REVERT: j 61 THR cc_start: 0.9308 (p) cc_final: 0.8902 (p) REVERT: j 63 LEU cc_start: 0.8967 (mt) cc_final: 0.8680 (mt) REVERT: j 89 GLN cc_start: 0.8460 (mm-40) cc_final: 0.8114 (mm-40) REVERT: j 97 GLU cc_start: 0.7594 (tm-30) cc_final: 0.7339 (tm-30) REVERT: j 105 VAL cc_start: 0.9545 (t) cc_final: 0.9093 (p) REVERT: j 129 CYS cc_start: 0.8328 (p) cc_final: 0.7735 (p) REVERT: j 136 PHE cc_start: 0.8586 (p90) cc_final: 0.8062 (p90) REVERT: j 144 ASP cc_start: 0.8153 (p0) cc_final: 0.7100 (p0) REVERT: j 147 PHE cc_start: 0.6709 (m-80) cc_final: 0.6217 (m-80) REVERT: j 149 MET cc_start: 0.8144 (mmm) cc_final: 0.7586 (mmm) REVERT: j 158 LEU cc_start: 0.9022 (tp) cc_final: 0.8744 (tp) REVERT: j 177 ARG cc_start: 0.8524 (tpp-160) cc_final: 0.7905 (tpp-160) REVERT: k 2 ASP cc_start: 0.8231 (m-30) cc_final: 0.7656 (m-30) REVERT: k 53 THR cc_start: 0.9151 (p) cc_final: 0.7707 (p) REVERT: k 60 ILE cc_start: 0.9299 (mm) cc_final: 0.8645 (mm) REVERT: k 80 VAL cc_start: 0.9165 (t) cc_final: 0.8939 (t) REVERT: k 110 LYS cc_start: 0.8093 (mmmt) cc_final: 0.7379 (mmtp) REVERT: k 119 ILE cc_start: 0.8333 (tp) cc_final: 0.8020 (tp) REVERT: k 168 LEU cc_start: 0.8955 (mt) cc_final: 0.8529 (mt) REVERT: l 77 THR cc_start: 0.8435 (m) cc_final: 0.8153 (m) REVERT: l 127 CYS cc_start: 0.9214 (m) cc_final: 0.8049 (m) REVERT: l 128 GLN cc_start: 0.6827 (pp30) cc_final: 0.5900 (pp30) REVERT: l 129 PHE cc_start: 0.8182 (t80) cc_final: 0.7787 (t80) REVERT: l 132 THR cc_start: 0.9202 (p) cc_final: 0.8826 (p) REVERT: l 134 LEU cc_start: 0.8158 (tp) cc_final: 0.7721 (tp) REVERT: l 140 LEU cc_start: 0.9565 (tp) cc_final: 0.9288 (tp) REVERT: l 163 TYR cc_start: 0.8157 (t80) cc_final: 0.6522 (t80) REVERT: l 236 ILE cc_start: 0.9333 (mm) cc_final: 0.9011 (mm) REVERT: l 241 HIS cc_start: 0.8394 (t-90) cc_final: 0.7522 (t-90) REVERT: l 255 VAL cc_start: 0.8677 (t) cc_final: 0.8468 (t) REVERT: l 265 ASN cc_start: 0.8100 (t0) cc_final: 0.7785 (t0) REVERT: l 272 PHE cc_start: 0.8287 (t80) cc_final: 0.8061 (t80) REVERT: l 282 PHE cc_start: 0.8173 (m-80) cc_final: 0.7704 (m-80) REVERT: m 19 THR cc_start: 0.7863 (m) cc_final: 0.7458 (m) REVERT: m 47 TYR cc_start: 0.8420 (t80) cc_final: 0.7675 (t80) REVERT: m 86 ASP cc_start: 0.8728 (p0) cc_final: 0.8310 (p0) REVERT: m 99 ARG cc_start: 0.7094 (ttt90) cc_final: 0.6542 (ttt90) REVERT: m 106 TYR cc_start: 0.7529 (t80) cc_final: 0.6946 (t80) REVERT: m 145 ARG cc_start: 0.7752 (ttm170) cc_final: 0.7461 (ttm170) REVERT: m 155 MET cc_start: 0.7791 (tmm) cc_final: 0.7170 (ppp) REVERT: m 161 GLN cc_start: 0.7895 (mm-40) cc_final: 0.7420 (mm-40) REVERT: m 183 LEU cc_start: 0.8324 (mt) cc_final: 0.8043 (mt) REVERT: m 201 GLU cc_start: 0.8295 (mt-10) cc_final: 0.7554 (mt-10) REVERT: n 42 THR cc_start: 0.9284 (m) cc_final: 0.8935 (p) REVERT: n 45 ILE cc_start: 0.8539 (pt) cc_final: 0.8184 (pt) REVERT: n 55 ILE cc_start: 0.8157 (tt) cc_final: 0.7698 (tt) REVERT: n 59 ASN cc_start: 0.8330 (m110) cc_final: 0.7909 (p0) REVERT: n 67 LEU cc_start: 0.9257 (mp) cc_final: 0.8907 (mp) REVERT: n 75 LEU cc_start: 0.9100 (mt) cc_final: 0.8845 (mt) REVERT: n 82 THR cc_start: 0.8840 (m) cc_final: 0.8391 (p) REVERT: n 86 ILE cc_start: 0.8941 (mm) cc_final: 0.8655 (mm) REVERT: n 99 LEU cc_start: 0.9385 (mt) cc_final: 0.9082 (mm) REVERT: n 103 LEU cc_start: 0.8703 (tp) cc_final: 0.8467 (tp) REVERT: n 105 THR cc_start: 0.8905 (p) cc_final: 0.7754 (p) REVERT: n 109 TYR cc_start: 0.7929 (m-10) cc_final: 0.7400 (m-80) REVERT: n 131 THR cc_start: 0.9358 (p) cc_final: 0.8992 (p) REVERT: n 135 GLN cc_start: 0.8850 (pt0) cc_final: 0.8455 (tm-30) REVERT: n 160 LEU cc_start: 0.8790 (tp) cc_final: 0.8564 (tp) REVERT: n 183 MET cc_start: 0.8571 (tpp) cc_final: 0.8223 (tpp) REVERT: n 188 LEU cc_start: 0.8909 (mt) cc_final: 0.8010 (mt) REVERT: n 210 ILE cc_start: 0.9067 (mm) cc_final: 0.8623 (mm) REVERT: n 220 ARG cc_start: 0.7942 (mmm160) cc_final: 0.7581 (mmt180) REVERT: n 228 PHE cc_start: 0.7338 (p90) cc_final: 0.7058 (p90) REVERT: A 32 PHE cc_start: 0.8528 (m-80) cc_final: 0.8222 (m-10) REVERT: A 52 VAL cc_start: 0.9041 (t) cc_final: 0.8634 (t) REVERT: A 83 VAL cc_start: 0.9551 (t) cc_final: 0.9206 (p) REVERT: A 96 ARG cc_start: 0.7756 (mmm-85) cc_final: 0.7271 (tpp80) REVERT: A 124 LEU cc_start: 0.9078 (tp) cc_final: 0.8780 (tp) REVERT: A 133 TYR cc_start: 0.6351 (t80) cc_final: 0.5304 (t80) REVERT: A 146 VAL cc_start: 0.9174 (p) cc_final: 0.8879 (p) REVERT: A 150 LEU cc_start: 0.9530 (mt) cc_final: 0.9289 (mt) REVERT: A 153 SER cc_start: 0.9097 (m) cc_final: 0.8825 (m) REVERT: A 167 LYS cc_start: 0.8610 (ptpp) cc_final: 0.8190 (ptpp) REVERT: A 202 VAL cc_start: 0.9440 (t) cc_final: 0.9008 (t) REVERT: A 204 GLU cc_start: 0.8918 (mp0) cc_final: 0.8189 (mp0) REVERT: A 210 MET cc_start: 0.8547 (tpp) cc_final: 0.8137 (tpp) REVERT: A 211 ILE cc_start: 0.8895 (mt) cc_final: 0.8573 (mt) REVERT: A 248 ILE cc_start: 0.9252 (mm) cc_final: 0.8870 (mm) REVERT: A 250 GLU cc_start: 0.7252 (tm-30) cc_final: 0.6813 (tm-30) REVERT: B 12 PHE cc_start: 0.8359 (m-10) cc_final: 0.8158 (m-80) REVERT: B 17 LYS cc_start: 0.8822 (pttm) cc_final: 0.8534 (pttt) REVERT: B 18 LEU cc_start: 0.8822 (mt) cc_final: 0.8391 (mt) REVERT: B 40 THR cc_start: 0.8931 (p) cc_final: 0.8625 (p) REVERT: B 90 ARG cc_start: 0.8548 (mmt90) cc_final: 0.8039 (mmm-85) REVERT: B 97 TYR cc_start: 0.7622 (t80) cc_final: 0.7401 (t80) REVERT: B 103 GLU cc_start: 0.5217 (pt0) cc_final: 0.4943 (pt0) REVERT: B 104 TYR cc_start: 0.8893 (m-10) cc_final: 0.8321 (m-10) REVERT: B 145 PHE cc_start: 0.8768 (m-80) cc_final: 0.8319 (m-80) REVERT: B 166 LYS cc_start: 0.8429 (ptmt) cc_final: 0.8009 (ptmt) REVERT: B 172 LYS cc_start: 0.9091 (mmmt) cc_final: 0.8496 (mmmt) REVERT: B 238 LEU cc_start: 0.9331 (mp) cc_final: 0.9125 (mp) REVERT: B 247 LEU cc_start: 0.8007 (tp) cc_final: 0.7641 (tp) REVERT: C 65 LYS cc_start: 0.9150 (mmtt) cc_final: 0.8693 (mmmt) REVERT: C 66 LEU cc_start: 0.8703 (tt) cc_final: 0.8481 (tt) REVERT: C 68 LYS cc_start: 0.5446 (mtmt) cc_final: 0.4564 (mtmt) REVERT: C 73 ILE cc_start: 0.9182 (mt) cc_final: 0.8709 (mt) REVERT: C 140 TYR cc_start: 0.8809 (t80) cc_final: 0.8315 (t80) REVERT: C 179 ASP cc_start: 0.7354 (p0) cc_final: 0.6984 (p0) REVERT: C 183 ASP cc_start: 0.8843 (p0) cc_final: 0.8157 (t0) REVERT: C 195 LYS cc_start: 0.8502 (ttmt) cc_final: 0.8285 (ttmm) REVERT: C 211 LEU cc_start: 0.7801 (mt) cc_final: 0.7511 (mt) REVERT: C 213 PHE cc_start: 0.8227 (m-80) cc_final: 0.7862 (m-80) REVERT: C 235 ILE cc_start: 0.8984 (tp) cc_final: 0.8679 (tp) REVERT: D 19 GLN cc_start: 0.8984 (mm-40) cc_final: 0.8439 (mm110) REVERT: D 63 LYS cc_start: 0.7486 (mmmt) cc_final: 0.7037 (mmtm) REVERT: D 75 PHE cc_start: 0.7569 (p90) cc_final: 0.7299 (p90) REVERT: D 86 ILE cc_start: 0.8820 (mt) cc_final: 0.8576 (mt) REVERT: D 95 SER cc_start: 0.9677 (t) cc_final: 0.9286 (p) REVERT: D 96 HIS cc_start: 0.8743 (t-90) cc_final: 0.8398 (t70) REVERT: D 105 THR cc_start: 0.8560 (m) cc_final: 0.8349 (m) REVERT: D 139 ASP cc_start: 0.8385 (t0) cc_final: 0.8104 (t0) REVERT: D 164 ILE cc_start: 0.9281 (pt) cc_final: 0.8969 (pt) REVERT: D 167 ASN cc_start: 0.7867 (p0) cc_final: 0.7516 (p0) REVERT: D 171 VAL cc_start: 0.8436 (t) cc_final: 0.8151 (p) REVERT: D 193 LYS cc_start: 0.8124 (mtmm) cc_final: 0.7842 (mtmm) REVERT: E 88 MET cc_start: 0.8613 (tpt) cc_final: 0.8311 (tpt) REVERT: E 109 VAL cc_start: 0.9586 (t) cc_final: 0.9299 (m) REVERT: E 132 ARG cc_start: 0.5975 (mtt-85) cc_final: 0.5542 (mtt-85) REVERT: E 156 PHE cc_start: 0.9029 (m-80) cc_final: 0.8113 (m-80) REVERT: E 174 SER cc_start: 0.9044 (p) cc_final: 0.8639 (p) REVERT: E 184 LEU cc_start: 0.9422 (mt) cc_final: 0.9090 (mt) REVERT: E 193 LEU cc_start: 0.8946 (tp) cc_final: 0.8588 (tp) REVERT: E 199 LEU cc_start: 0.9052 (tp) cc_final: 0.8703 (tp) REVERT: E 203 ILE cc_start: 0.8693 (mt) cc_final: 0.8234 (mt) REVERT: E 208 MET cc_start: 0.6686 (ptt) cc_final: 0.6268 (ptt) REVERT: E 212 LEU cc_start: 0.8985 (tp) cc_final: 0.8696 (tp) REVERT: E 224 LYS cc_start: 0.9067 (ptmm) cc_final: 0.8678 (ptmt) REVERT: F 60 GLN cc_start: 0.8596 (tm-30) cc_final: 0.8346 (tm-30) REVERT: F 66 CYS cc_start: 0.9087 (t) cc_final: 0.8521 (t) REVERT: F 94 TYR cc_start: 0.8377 (t80) cc_final: 0.8162 (t80) REVERT: F 112 LEU cc_start: 0.9272 (tp) cc_final: 0.9068 (tp) REVERT: F 113 CYS cc_start: 0.8056 (t) cc_final: 0.7338 (t) REVERT: F 117 GLN cc_start: 0.9004 (mm110) cc_final: 0.8601 (mm110) REVERT: F 148 GLN cc_start: 0.8787 (mm110) cc_final: 0.8482 (mp10) REVERT: F 156 LEU cc_start: 0.8284 (mt) cc_final: 0.7770 (mt) REVERT: F 195 GLU cc_start: 0.8948 (pp20) cc_final: 0.8262 (tm-30) REVERT: G 29 LYS cc_start: 0.8995 (mtpt) cc_final: 0.8418 (ttmm) REVERT: G 33 ASN cc_start: 0.8514 (m110) cc_final: 0.8154 (m110) REVERT: G 58 LEU cc_start: 0.7264 (mp) cc_final: 0.7054 (mp) REVERT: G 60 VAL cc_start: 0.9388 (t) cc_final: 0.8355 (t) REVERT: G 68 GLN cc_start: 0.8713 (mt0) cc_final: 0.7981 (mp10) REVERT: G 77 VAL cc_start: 0.9338 (p) cc_final: 0.9104 (p) REVERT: G 151 LEU cc_start: 0.9110 (pt) cc_final: 0.8815 (pt) REVERT: G 179 LEU cc_start: 0.8779 (mm) cc_final: 0.8555 (mm) REVERT: G 180 VAL cc_start: 0.8922 (t) cc_final: 0.8641 (t) REVERT: G 194 LYS cc_start: 0.9297 (mttt) cc_final: 0.8861 (mtmm) REVERT: G 212 PHE cc_start: 0.7226 (p90) cc_final: 0.6427 (p90) REVERT: G 231 VAL cc_start: 0.8918 (t) cc_final: 0.8619 (m) REVERT: 1 35 ILE cc_start: 0.7436 (mp) cc_final: 0.6926 (mp) REVERT: 1 47 HIS cc_start: 0.7620 (t-90) cc_final: 0.7404 (t70) REVERT: 1 81 THR cc_start: 0.9234 (m) cc_final: 0.8580 (p) REVERT: 1 94 LEU cc_start: 0.9237 (tp) cc_final: 0.8977 (tp) REVERT: 1 172 ILE cc_start: 0.9661 (mm) cc_final: 0.9458 (mm) REVERT: 1 174 TRP cc_start: 0.8769 (m100) cc_final: 0.8398 (m100) REVERT: 2 55 VAL cc_start: 0.8825 (t) cc_final: 0.8584 (t) REVERT: 2 93 GLU cc_start: 0.8254 (tp30) cc_final: 0.7608 (tp30) REVERT: 2 97 LEU cc_start: 0.9425 (mt) cc_final: 0.8993 (tt) REVERT: 2 120 GLN cc_start: 0.8967 (mm110) cc_final: 0.8431 (tp-100) REVERT: 2 164 MET cc_start: 0.8941 (tpt) cc_final: 0.8459 (tpt) REVERT: 2 174 ASP cc_start: 0.7328 (p0) cc_final: 0.7107 (p0) REVERT: 2 189 GLN cc_start: 0.7833 (tp40) cc_final: 0.6201 (tp-100) REVERT: 2 193 TRP cc_start: 0.7381 (m-90) cc_final: 0.6856 (m-90) REVERT: 2 207 MET cc_start: 0.5538 (ttt) cc_final: 0.5249 (ttt) REVERT: 2 208 GLU cc_start: 0.7054 (mt-10) cc_final: 0.6525 (mt-10) REVERT: 2 244 GLU cc_start: 0.8502 (tp30) cc_final: 0.7620 (tp30) REVERT: 3 11 ILE cc_start: 0.7733 (pt) cc_final: 0.7502 (pt) REVERT: 3 96 TYR cc_start: 0.8271 (t80) cc_final: 0.7749 (t80) REVERT: 3 131 ASP cc_start: 0.8073 (p0) cc_final: 0.7525 (p0) REVERT: 3 180 LEU cc_start: 0.8445 (mt) cc_final: 0.8212 (mt) REVERT: 3 181 SER cc_start: 0.8383 (t) cc_final: 0.7903 (t) REVERT: 3 183 TRP cc_start: 0.7672 (m-10) cc_final: 0.7233 (m-10) REVERT: 3 195 VAL cc_start: 0.7691 (t) cc_final: 0.7279 (t) REVERT: 3 200 LEU cc_start: 0.8481 (mp) cc_final: 0.8244 (mp) REVERT: 3 201 LYS cc_start: 0.8264 (tttt) cc_final: 0.7613 (tttt) REVERT: 4 3 ILE cc_start: 0.8100 (tt) cc_final: 0.7820 (tt) REVERT: 4 64 ILE cc_start: 0.9522 (mm) cc_final: 0.9195 (tt) REVERT: 4 73 TYR cc_start: 0.7820 (t80) cc_final: 0.7561 (t80) REVERT: 4 85 ARG cc_start: 0.9076 (ttp80) cc_final: 0.8623 (ttp80) REVERT: 4 112 ASN cc_start: 0.8141 (m-40) cc_final: 0.7691 (p0) REVERT: 4 130 TYR cc_start: 0.8065 (m-10) cc_final: 0.7650 (m-10) REVERT: 4 141 PHE cc_start: 0.8412 (m-10) cc_final: 0.8078 (m-80) REVERT: 4 146 HIS cc_start: 0.7273 (t-90) cc_final: 0.6003 (t70) REVERT: 4 155 GLU cc_start: 0.8941 (pm20) cc_final: 0.8606 (mp0) REVERT: 5 81 PHE cc_start: 0.7578 (p90) cc_final: 0.7189 (p90) REVERT: 5 108 LYS cc_start: 0.8585 (mmtp) cc_final: 0.8302 (mmtp) REVERT: 5 111 GLU cc_start: 0.8331 (mm-30) cc_final: 0.7486 (mm-30) REVERT: 5 115 PHE cc_start: 0.8752 (m-10) cc_final: 0.8325 (m-80) REVERT: 5 130 TRP cc_start: 0.9022 (m100) cc_final: 0.8359 (m100) REVERT: 5 131 GLU cc_start: 0.8008 (pt0) cc_final: 0.7426 (pt0) REVERT: 5 182 LYS cc_start: 0.7497 (tptm) cc_final: 0.7141 (tptp) REVERT: 5 183 GLU cc_start: 0.6952 (tm-30) cc_final: 0.6553 (tm-30) REVERT: 5 222 ASP cc_start: 0.8384 (m-30) cc_final: 0.7786 (p0) REVERT: 5 258 ASP cc_start: 0.9008 (p0) cc_final: 0.8682 (p0) REVERT: 5 260 TRP cc_start: 0.7362 (p-90) cc_final: 0.6911 (p-90) REVERT: 5 261 ILE cc_start: 0.8026 (mt) cc_final: 0.7436 (mt) REVERT: 5 265 ASN cc_start: 0.8543 (t0) cc_final: 0.8293 (t0) REVERT: 6 43 ILE cc_start: 0.8751 (mt) cc_final: 0.8541 (mt) REVERT: 6 60 MET cc_start: 0.7601 (ttm) cc_final: 0.7266 (ttm) REVERT: 6 63 ASN cc_start: 0.8283 (t0) cc_final: 0.7976 (t0) REVERT: 6 85 PHE cc_start: 0.9083 (m-10) cc_final: 0.8693 (m-80) REVERT: 6 125 ASP cc_start: 0.8569 (m-30) cc_final: 0.8311 (m-30) REVERT: 6 143 GLN cc_start: 0.6622 (tt0) cc_final: 0.6357 (tt0) REVERT: 6 144 CYS cc_start: 0.8078 (m) cc_final: 0.7692 (m) REVERT: 6 186 GLU cc_start: 0.8735 (pm20) cc_final: 0.8104 (pm20) REVERT: 6 218 ASP cc_start: 0.9313 (m-30) cc_final: 0.7477 (t0) REVERT: 6 227 LEU cc_start: 0.8600 (tp) cc_final: 0.8361 (tp) REVERT: 7 59 ASN cc_start: 0.7943 (p0) cc_final: 0.7617 (p0) REVERT: 7 67 LEU cc_start: 0.9381 (mt) cc_final: 0.8997 (mt) REVERT: 7 74 ARG cc_start: 0.8095 (mtp180) cc_final: 0.7582 (mtp180) REVERT: 7 75 LEU cc_start: 0.9230 (mt) cc_final: 0.8966 (mt) REVERT: 7 82 THR cc_start: 0.7605 (p) cc_final: 0.7364 (p) REVERT: 7 90 ILE cc_start: 0.9278 (mp) cc_final: 0.9026 (mp) REVERT: 7 115 ASP cc_start: 0.7367 (p0) cc_final: 0.6983 (p0) REVERT: 7 168 VAL cc_start: 0.9229 (t) cc_final: 0.8993 (t) REVERT: 7 183 MET cc_start: 0.7523 (mtt) cc_final: 0.7162 (mtt) REVERT: 7 185 ASN cc_start: 0.8863 (t0) cc_final: 0.8351 (t0) REVERT: 7 189 ARG cc_start: 0.8280 (mmm-85) cc_final: 0.7518 (mmm-85) REVERT: 7 210 ILE cc_start: 0.9205 (mm) cc_final: 0.8949 (mm) REVERT: 7 220 ARG cc_start: 0.7625 (tpp-160) cc_final: 0.7007 (mmt180) REVERT: 7 224 SER cc_start: 0.8714 (m) cc_final: 0.8385 (m) REVERT: 7 253 ASP cc_start: 0.7348 (p0) cc_final: 0.6831 (p0) REVERT: 7 254 PHE cc_start: 0.8266 (p90) cc_final: 0.8002 (p90) REVERT: 7 259 LYS cc_start: 0.8296 (mmmm) cc_final: 0.7683 (pttt) REVERT: W 58 ASN cc_start: 0.7212 (p0) cc_final: 0.6586 (p0) REVERT: W 61 VAL cc_start: 0.7351 (t) cc_final: 0.7060 (t) REVERT: W 81 ILE cc_start: 0.8132 (mp) cc_final: 0.7866 (mp) REVERT: W 126 ILE cc_start: 0.9173 (mt) cc_final: 0.8276 (mt) REVERT: W 134 LYS cc_start: 0.8596 (ptpp) cc_final: 0.8284 (ptpp) REVERT: W 179 ARG cc_start: 0.4942 (mpp-170) cc_final: 0.4720 (mpp80) REVERT: V 29 ILE cc_start: 0.8904 (mt) cc_final: 0.8653 (mt) REVERT: V 35 LEU cc_start: 0.8943 (mp) cc_final: 0.8693 (mp) REVERT: V 73 GLN cc_start: 0.8456 (pp30) cc_final: 0.8104 (pp30) REVERT: V 84 ASP cc_start: 0.4280 (t70) cc_final: 0.3836 (t0) REVERT: V 85 ASP cc_start: 0.7572 (p0) cc_final: 0.7046 (p0) REVERT: V 88 GLN cc_start: 0.8811 (pt0) cc_final: 0.7977 (pp30) REVERT: V 93 ASP cc_start: 0.8175 (m-30) cc_final: 0.7954 (m-30) REVERT: V 130 GLU cc_start: 0.8032 (tp30) cc_final: 0.7244 (tp30) REVERT: V 154 ASP cc_start: 0.7192 (p0) cc_final: 0.6765 (p0) REVERT: V 203 TYR cc_start: 0.8475 (m-80) cc_final: 0.7858 (m-80) REVERT: V 287 THR cc_start: 0.8858 (m) cc_final: 0.8279 (m) REVERT: V 301 ASN cc_start: 0.8804 (m-40) cc_final: 0.8560 (m-40) REVERT: T 149 ASP cc_start: 0.8367 (t0) cc_final: 0.7038 (t0) REVERT: T 169 GLN cc_start: 0.6349 (pp30) cc_final: 0.6039 (pp30) REVERT: T 266 TYR cc_start: 0.8735 (m-10) cc_final: 0.8513 (m-80) REVERT: T 268 ILE cc_start: 0.8732 (pt) cc_final: 0.8500 (pt) REVERT: Y 29 LEU cc_start: 0.8490 (pp) cc_final: 0.8267 (pp) REVERT: Y 33 ASP cc_start: 0.8861 (p0) cc_final: 0.8653 (p0) REVERT: Y 70 ASP cc_start: 0.7262 (t0) cc_final: 0.6653 (t0) REVERT: Z 10 GLN cc_start: 0.2054 (tm-30) cc_final: 0.0981 (tp40) REVERT: Z 146 PHE cc_start: 0.5985 (p90) cc_final: 0.5654 (p90) REVERT: Z 232 LYS cc_start: 0.5721 (pttt) cc_final: 0.5115 (mttt) REVERT: Z 249 MET cc_start: 0.0544 (mmp) cc_final: -0.0764 (ptp) REVERT: Z 501 LYS cc_start: 0.4400 (mmmm) cc_final: 0.3258 (pttm) REVERT: Z 724 GLU cc_start: 0.6355 (pp20) cc_final: 0.6112 (pp20) REVERT: Z 756 MET cc_start: 0.6455 (mtm) cc_final: 0.3786 (mmp) REVERT: N 69 TYR cc_start: 0.7225 (m-80) cc_final: 0.6958 (m-80) REVERT: N 75 TYR cc_start: 0.6978 (m-10) cc_final: 0.6527 (m-10) REVERT: N 102 VAL cc_start: 0.9180 (t) cc_final: 0.8885 (t) REVERT: N 185 ILE cc_start: 0.7239 (pt) cc_final: 0.6940 (pt) REVERT: N 190 LEU cc_start: 0.8862 (tp) cc_final: 0.8635 (tp) REVERT: N 225 LEU cc_start: 0.8790 (mm) cc_final: 0.8581 (mm) REVERT: N 311 ILE cc_start: 0.7763 (mm) cc_final: 0.7460 (mt) REVERT: N 321 LEU cc_start: 0.7991 (mp) cc_final: 0.7525 (mm) REVERT: N 322 ASP cc_start: 0.7871 (p0) cc_final: 0.7210 (p0) REVERT: N 328 PHE cc_start: 0.7733 (m-10) cc_final: 0.7516 (m-80) REVERT: N 339 MET cc_start: 0.7003 (mtm) cc_final: 0.6696 (mtm) REVERT: N 340 HIS cc_start: 0.8301 (m170) cc_final: 0.7673 (m90) REVERT: N 358 LYS cc_start: 0.8676 (ptpt) cc_final: 0.8434 (ttpp) REVERT: N 379 LEU cc_start: 0.7450 (mm) cc_final: 0.7181 (tp) REVERT: N 408 LEU cc_start: 0.8701 (tp) cc_final: 0.8292 (tp) REVERT: N 410 LEU cc_start: 0.9330 (mt) cc_final: 0.9059 (mt) REVERT: N 469 VAL cc_start: 0.9060 (p) cc_final: 0.8831 (p) REVERT: N 509 GLN cc_start: 0.8330 (mp10) cc_final: 0.8096 (mp10) REVERT: N 512 ASN cc_start: 0.8218 (p0) cc_final: 0.6075 (p0) REVERT: N 521 LEU cc_start: 0.9170 (mt) cc_final: 0.8396 (mt) REVERT: N 524 ILE cc_start: 0.8623 (mt) cc_final: 0.8352 (mt) REVERT: N 544 GLU cc_start: 0.8086 (tp30) cc_final: 0.7676 (tp30) REVERT: N 601 THR cc_start: 0.8808 (p) cc_final: 0.8584 (p) REVERT: N 627 ILE cc_start: 0.9401 (mt) cc_final: 0.9121 (mt) REVERT: N 638 ILE cc_start: 0.8620 (mt) cc_final: 0.8280 (mt) REVERT: N 642 ASP cc_start: 0.7632 (m-30) cc_final: 0.7099 (m-30) REVERT: N 646 LYS cc_start: 0.9520 (mmtm) cc_final: 0.9304 (mmtt) REVERT: N 657 MET cc_start: 0.8578 (mtm) cc_final: 0.8322 (mtm) REVERT: N 662 MET cc_start: 0.7148 (ptm) cc_final: 0.6681 (ptm) REVERT: N 671 LEU cc_start: 0.8858 (tp) cc_final: 0.8626 (tp) REVERT: N 705 ILE cc_start: 0.9267 (mt) cc_final: 0.9056 (mt) REVERT: N 739 PHE cc_start: 0.8093 (p90) cc_final: 0.7432 (p90) REVERT: N 907 ASP cc_start: 0.6630 (t0) cc_final: 0.6277 (t0) REVERT: S 59 ASP cc_start: 0.1583 (t0) cc_final: 0.1278 (t70) REVERT: S 134 ILE cc_start: 0.5522 (mm) cc_final: 0.4862 (mm) REVERT: S 209 ILE cc_start: 0.8800 (mp) cc_final: 0.8571 (mp) REVERT: S 276 LEU cc_start: 0.9319 (mt) cc_final: 0.8993 (mt) REVERT: S 315 LYS cc_start: 0.8580 (mttm) cc_final: 0.8303 (mttm) REVERT: S 320 ILE cc_start: 0.7948 (mt) cc_final: 0.7651 (mt) REVERT: S 359 LYS cc_start: 0.8270 (mmpt) cc_final: 0.7652 (mmmt) REVERT: S 367 TYR cc_start: 0.8628 (m-10) cc_final: 0.7614 (m-10) REVERT: S 390 THR cc_start: 0.8371 (m) cc_final: 0.8158 (m) REVERT: S 460 VAL cc_start: 0.9334 (t) cc_final: 0.8763 (t) REVERT: S 465 ILE cc_start: 0.9142 (mt) cc_final: 0.8421 (mm) REVERT: S 469 ASN cc_start: 0.8207 (m-40) cc_final: 0.7768 (m110) REVERT: P 1 MET cc_start: 0.2714 (mmt) cc_final: 0.1470 (mmt) REVERT: P 101 MET cc_start: 0.8098 (mtp) cc_final: 0.7640 (ttt) REVERT: P 171 MET cc_start: 0.8922 (ppp) cc_final: 0.8228 (ppp) REVERT: P 179 PHE cc_start: 0.7689 (m-80) cc_final: 0.7345 (m-80) REVERT: P 227 ILE cc_start: 0.9379 (mt) cc_final: 0.9151 (mt) REVERT: P 246 GLN cc_start: 0.7027 (OUTLIER) cc_final: 0.6790 (pp30) REVERT: P 265 VAL cc_start: 0.9250 (m) cc_final: 0.8717 (p) REVERT: P 309 MET cc_start: 0.7784 (ptp) cc_final: 0.7550 (pmm) REVERT: P 365 LEU cc_start: 0.8507 (tp) cc_final: 0.8120 (tp) REVERT: P 411 LEU cc_start: 0.8533 (mt) cc_final: 0.8258 (mt) REVERT: P 413 ASN cc_start: 0.8554 (m-40) cc_final: 0.8166 (m-40) REVERT: Q 68 MET cc_start: 0.4967 (ttm) cc_final: 0.4370 (ttm) REVERT: Q 86 MET cc_start: 0.5099 (mmm) cc_final: 0.3980 (ppp) REVERT: Q 174 LEU cc_start: 0.8167 (mt) cc_final: 0.7955 (mt) REVERT: Q 185 TYR cc_start: 0.6755 (m-80) cc_final: 0.6249 (m-80) REVERT: Q 186 HIS cc_start: 0.5535 (t-170) cc_final: 0.5118 (t70) REVERT: Q 259 CYS cc_start: 0.8656 (m) cc_final: 0.8372 (m) REVERT: Q 264 TYR cc_start: 0.6816 (m-80) cc_final: 0.6195 (m-80) REVERT: Q 271 MET cc_start: 0.8782 (mmm) cc_final: 0.8219 (ttt) REVERT: Q 302 VAL cc_start: 0.8577 (t) cc_final: 0.8374 (t) REVERT: Q 311 LEU cc_start: 0.8110 (mp) cc_final: 0.7775 (mp) REVERT: Q 355 GLU cc_start: 0.7509 (pm20) cc_final: 0.6616 (pm20) REVERT: Q 377 LEU cc_start: 0.8663 (mt) cc_final: 0.8358 (mt) REVERT: Q 399 VAL cc_start: 0.8072 (t) cc_final: 0.7747 (t) REVERT: Q 405 GLN cc_start: 0.6982 (mm-40) cc_final: 0.6671 (mm-40) REVERT: Q 413 LEU cc_start: 0.9122 (mt) cc_final: 0.8867 (mt) REVERT: Q 420 ASN cc_start: 0.8564 (m-40) cc_final: 0.7894 (m-40) REVERT: Q 429 LYS cc_start: 0.8751 (tttm) cc_final: 0.8491 (tmtt) REVERT: R 45 GLU cc_start: 0.5882 (tm-30) cc_final: 0.5485 (tp30) REVERT: R 55 LYS cc_start: 0.8555 (mptt) cc_final: 0.8351 (mmtt) REVERT: R 149 ASN cc_start: 0.8414 (m-40) cc_final: 0.7420 (m110) REVERT: R 167 LYS cc_start: 0.8913 (tmmt) cc_final: 0.6695 (pttp) REVERT: R 171 MET cc_start: 0.6466 (ptt) cc_final: 0.6244 (ptt) REVERT: R 179 PHE cc_start: 0.7128 (m-80) cc_final: 0.6916 (m-80) REVERT: R 207 ARG cc_start: 0.7051 (mmt180) cc_final: 0.6311 (mmm160) REVERT: R 219 LEU cc_start: 0.9400 (tp) cc_final: 0.9061 (tp) REVERT: R 224 PHE cc_start: 0.7602 (m-80) cc_final: 0.6717 (m-80) REVERT: R 231 LEU cc_start: 0.8577 (mt) cc_final: 0.8372 (mt) REVERT: R 235 LEU cc_start: 0.8721 (mm) cc_final: 0.8469 (mm) REVERT: R 244 THR cc_start: 0.7787 (p) cc_final: 0.7489 (p) REVERT: R 329 PHE cc_start: 0.7194 (t80) cc_final: 0.6784 (t80) REVERT: R 382 ASP cc_start: 0.8455 (t0) cc_final: 0.7120 (p0) REVERT: U 6 GLU cc_start: 0.6066 (tt0) cc_final: 0.4341 (tt0) REVERT: U 7 LYS cc_start: 0.7564 (mmtp) cc_final: 0.6593 (mmtp) REVERT: U 56 PHE cc_start: 0.8236 (t80) cc_final: 0.7981 (t80) REVERT: U 70 HIS cc_start: 0.7356 (m-70) cc_final: 0.6642 (m-70) REVERT: U 76 MET cc_start: 0.7294 (tpt) cc_final: 0.6596 (tmm) REVERT: U 92 TRP cc_start: 0.8514 (p-90) cc_final: 0.7251 (p-90) REVERT: U 93 TYR cc_start: 0.7660 (p90) cc_final: 0.6972 (p90) REVERT: U 106 ILE cc_start: 0.8732 (mt) cc_final: 0.8476 (mt) REVERT: U 112 LYS cc_start: 0.8179 (pttt) cc_final: 0.7761 (pttp) REVERT: U 120 LEU cc_start: 0.9281 (tp) cc_final: 0.8811 (tp) REVERT: U 167 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7625 (mt-10) REVERT: U 172 GLU cc_start: 0.8601 (pt0) cc_final: 0.8193 (pt0) REVERT: U 173 HIS cc_start: 0.8330 (t70) cc_final: 0.8103 (t70) REVERT: U 232 VAL cc_start: 0.9194 (t) cc_final: 0.8939 (t) REVERT: U 233 PHE cc_start: 0.7497 (m-80) cc_final: 0.6334 (m-80) REVERT: U 274 MET cc_start: 0.7755 (ttm) cc_final: 0.7054 (ttm) REVERT: O 149 LEU cc_start: 0.7946 (mp) cc_final: 0.7320 (mp) REVERT: O 198 THR cc_start: 0.8667 (p) cc_final: 0.8406 (p) REVERT: O 258 LEU cc_start: 0.7678 (mt) cc_final: 0.7037 (mt) REVERT: O 291 ILE cc_start: 0.8786 (tt) cc_final: 0.8118 (tt) REVERT: O 294 MET cc_start: 0.7047 (mtt) cc_final: 0.6247 (mtt) REVERT: O 326 HIS cc_start: 0.7493 (m170) cc_final: 0.6982 (m170) REVERT: O 332 ILE cc_start: 0.8899 (tp) cc_final: 0.8103 (tp) REVERT: O 351 SER cc_start: 0.8641 (m) cc_final: 0.8326 (p) REVERT: O 353 VAL cc_start: 0.8548 (t) cc_final: 0.8226 (t) REVERT: H 147 ILE cc_start: 0.8595 (mm) cc_final: 0.8385 (tp) REVERT: H 293 GLU cc_start: 0.7800 (mm-30) cc_final: 0.7167 (mm-30) REVERT: H 306 ILE cc_start: 0.8495 (mt) cc_final: 0.8220 (mt) REVERT: H 308 PHE cc_start: 0.8425 (m-80) cc_final: 0.7960 (m-80) REVERT: H 365 LEU cc_start: 0.8305 (mt) cc_final: 0.8074 (mt) REVERT: I 60 LEU cc_start: 0.8984 (mm) cc_final: 0.8727 (mm) REVERT: I 111 GLU cc_start: 0.6331 (pt0) cc_final: 0.6040 (pt0) REVERT: I 119 ILE cc_start: 0.8961 (mp) cc_final: 0.7965 (mp) REVERT: I 133 LEU cc_start: 0.7387 (mt) cc_final: 0.7180 (mt) REVERT: I 173 MET cc_start: 0.6930 (mmt) cc_final: 0.6144 (mmp) REVERT: I 219 VAL cc_start: 0.8292 (t) cc_final: 0.7997 (t) REVERT: I 250 SER cc_start: 0.7589 (m) cc_final: 0.6066 (m) REVERT: I 259 ASP cc_start: 0.7056 (t70) cc_final: 0.6206 (t70) REVERT: I 351 GLU cc_start: 0.8816 (pm20) cc_final: 0.8461 (pm20) REVERT: I 398 GLU cc_start: 0.7235 (pt0) cc_final: 0.6828 (pt0) REVERT: K 72 GLN cc_start: 0.8656 (tt0) cc_final: 0.8400 (tt0) REVERT: K 99 PHE cc_start: 0.8855 (t80) cc_final: 0.8071 (t80) REVERT: K 235 ILE cc_start: 0.8349 (mt) cc_final: 0.8016 (mt) REVERT: K 238 ASN cc_start: 0.8400 (t0) cc_final: 0.8024 (t0) REVERT: K 298 GLU cc_start: 0.7518 (tp30) cc_final: 0.7231 (tp30) REVERT: K 306 PHE cc_start: 0.7937 (t80) cc_final: 0.6750 (t80) REVERT: K 313 LYS cc_start: 0.7440 (mtpt) cc_final: 0.6859 (mtpt) REVERT: K 314 VAL cc_start: 0.8573 (t) cc_final: 0.8282 (t) REVERT: K 322 ASP cc_start: 0.6995 (p0) cc_final: 0.6586 (p0) REVERT: K 338 ILE cc_start: 0.9111 (mp) cc_final: 0.8891 (mm) REVERT: K 352 ILE cc_start: 0.8922 (tt) cc_final: 0.8693 (tt) REVERT: K 398 ASN cc_start: 0.7804 (t0) cc_final: 0.7461 (t0) REVERT: L 80 ASN cc_start: 0.8331 (m-40) cc_final: 0.7599 (m110) REVERT: L 85 GLU cc_start: 0.7160 (pp20) cc_final: 0.6149 (pp20) REVERT: L 95 ILE cc_start: 0.8070 (mm) cc_final: 0.7599 (mm) REVERT: L 139 LYS cc_start: 0.9062 (mmtp) cc_final: 0.8682 (mmmm) REVERT: L 140 LEU cc_start: 0.8241 (mt) cc_final: 0.8003 (mt) REVERT: L 153 LEU cc_start: 0.9004 (mm) cc_final: 0.8710 (mm) REVERT: L 226 THR cc_start: 0.9615 (p) cc_final: 0.9327 (t) REVERT: L 228 LYS cc_start: 0.9381 (mtmm) cc_final: 0.8795 (mttt) REVERT: L 245 PHE cc_start: 0.7935 (t80) cc_final: 0.7615 (t80) REVERT: L 280 MET cc_start: 0.7895 (tmm) cc_final: 0.7590 (tmm) REVERT: L 296 SER cc_start: 0.8742 (p) cc_final: 0.8480 (m) REVERT: L 302 GLN cc_start: 0.8215 (tp40) cc_final: 0.7952 (mm110) REVERT: L 308 LEU cc_start: 0.9019 (mt) cc_final: 0.8768 (mt) REVERT: L 322 LYS cc_start: 0.7934 (mmtm) cc_final: 0.7611 (mptt) REVERT: L 325 MET cc_start: 0.6304 (ttm) cc_final: 0.5083 (ttm) REVERT: L 354 GLU cc_start: 0.6355 (mt-10) cc_final: 0.6147 (mt-10) REVERT: M 51 LEU cc_start: 0.8481 (mm) cc_final: 0.8243 (mm) REVERT: M 65 ASN cc_start: 0.7931 (m-40) cc_final: 0.7635 (t0) REVERT: M 120 LYS cc_start: 0.8256 (tppt) cc_final: 0.7543 (tppt) REVERT: M 155 ILE cc_start: 0.8674 (mt) cc_final: 0.8070 (mt) REVERT: M 189 GLN cc_start: 0.9139 (mp10) cc_final: 0.8545 (mp10) REVERT: M 192 GLU cc_start: 0.8624 (mt-10) cc_final: 0.8243 (mt-10) REVERT: M 263 VAL cc_start: 0.9456 (t) cc_final: 0.9066 (p) REVERT: M 267 PHE cc_start: 0.8762 (m-80) cc_final: 0.8560 (m-80) REVERT: M 271 LYS cc_start: 0.9035 (tppt) cc_final: 0.8726 (tptt) REVERT: M 276 THR cc_start: 0.7403 (m) cc_final: 0.7187 (m) REVERT: M 349 PHE cc_start: 0.8177 (m-10) cc_final: 0.7976 (m-10) REVERT: M 396 VAL cc_start: 0.9588 (t) cc_final: 0.9284 (t) REVERT: J 115 LEU cc_start: 0.6999 (pt) cc_final: 0.6774 (pt) REVERT: J 121 MET cc_start: 0.6803 (mmp) cc_final: 0.6272 (mmp) REVERT: J 157 ILE cc_start: 0.8051 (mt) cc_final: 0.7727 (mm) REVERT: J 195 LYS cc_start: 0.7969 (mtpt) cc_final: 0.7496 (mttt) REVERT: J 265 ASP cc_start: 0.8937 (p0) cc_final: 0.8698 (p0) REVERT: J 273 LEU cc_start: 0.8355 (tp) cc_final: 0.8117 (tp) REVERT: J 289 LYS cc_start: 0.8211 (tptp) cc_final: 0.7799 (tppt) REVERT: J 328 LEU cc_start: 0.9405 (tp) cc_final: 0.8915 (mt) outliers start: 7 outliers final: 3 residues processed: 4831 average time/residue: 0.9357 time to fit residues: 7871.0639 Evaluate side-chains 3994 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 3990 time to evaluate : 8.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 823 optimal weight: 10.0000 chunk 531 optimal weight: 2.9990 chunk 794 optimal weight: 2.9990 chunk 400 optimal weight: 0.8980 chunk 261 optimal weight: 0.8980 chunk 257 optimal weight: 0.9990 chunk 846 optimal weight: 1.9990 chunk 906 optimal weight: 7.9990 chunk 658 optimal weight: 2.9990 chunk 124 optimal weight: 50.0000 chunk 1046 optimal weight: 0.9990 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 31 HIS c 103 ASN ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 233 GLN d 96 HIS ** d 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 114 GLN e 188 HIS f 90 GLN f 119 ASN g 123 HIS ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 228 HIS i 189 GLN ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 72 ASN k 61 GLN k 63 ASN l 241 HIS ** l 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 167 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 95 HIS n 155 ASN ** A 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 244 ASN ** C 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 59 GLN ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 177 GLN ** D 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 147 HIS E 157 HIS F 21 GLN ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 121 GLN ** G 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 194 ASN 3 169 GLN 4 147 HIS 5 241 HIS 5 284 ASN 6 44 ASN 6 88 ASN ** 6 203 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 38 GLN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 184 ASN ** V 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 38 ASN ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 255 GLN X 38 ASN ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 380 ASN Z 434 GLN Z 549 ASN ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 874 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 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 300 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 360 GLN N 573 HIS N 616 HIS ** N 679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 870 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 166 ASN ** S 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 314 ASN ** S 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 472 HIS ** P 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 349 ASN P 375 GLN ** P 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 280 ASN Q 320 GLN Q 418 GLN ** Q 420 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 314 ASN ** R 391 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 116 ASN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 223 HIS U 238 ASN ** U 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 107 GLN O 177 GLN H 95 HIS ** H 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 95 GLN ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 365 HIS I 393 GLN ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN L 393 ASN ** M 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 412 HIS M 423 GLN J 40 ASN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 GLN ** J 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6804 moved from start: 0.8045 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 112340 Z= 0.232 Angle : 0.728 14.362 151827 Z= 0.382 Chirality : 0.046 0.335 17220 Planarity : 0.005 0.155 19584 Dihedral : 6.696 88.284 15373 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 20.02 Ramachandran Plot: Outliers : 0.22 % Allowed : 3.78 % Favored : 95.99 % Rotamer: Outliers : 0.04 % Allowed : 1.08 % Favored : 98.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.66 (0.07), residues: 13924 helix: 0.38 (0.06), residues: 6707 sheet: -0.39 (0.11), residues: 1899 loop : -1.44 (0.08), residues: 5318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.079 0.003 TRP 1 174 HIS 0.027 0.001 HIS P 337 PHE 0.048 0.002 PHE Z 761 TYR 0.053 0.002 TYR B 82 ARG 0.029 0.001 ARG b 234 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4911 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 4906 time to evaluate : 8.939 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: a 57 LYS cc_start: 0.6700 (mtmt) cc_final: 0.6290 (mtmt) REVERT: a 58 LYS cc_start: 0.7294 (mmpt) cc_final: 0.7059 (mmtm) REVERT: a 61 ASP cc_start: 0.7274 (t0) cc_final: 0.6900 (t0) REVERT: a 64 LEU cc_start: 0.8116 (tt) cc_final: 0.7589 (tt) REVERT: a 68 THR cc_start: 0.7048 (p) cc_final: 0.5717 (p) REVERT: a 105 ARG cc_start: 0.8293 (tpt90) cc_final: 0.7766 (tpt90) REVERT: a 107 LYS cc_start: 0.9192 (ptmt) cc_final: 0.8878 (ptmt) REVERT: b 35 LEU cc_start: 0.8307 (pp) cc_final: 0.7971 (pp) REVERT: b 66 LEU cc_start: 0.7324 (pt) cc_final: 0.7000 (pt) REVERT: b 116 LYS cc_start: 0.8171 (ttpt) cc_final: 0.7902 (ttpt) REVERT: b 117 ILE cc_start: 0.9012 (mt) cc_final: 0.8713 (mt) REVERT: b 132 VAL cc_start: 0.7559 (t) cc_final: 0.7343 (t) REVERT: b 185 LEU cc_start: 0.8413 (tp) cc_final: 0.8187 (tp) REVERT: c 46 LEU cc_start: 0.8067 (mt) cc_final: 0.7655 (mt) REVERT: c 92 ARG cc_start: 0.8621 (ttm110) cc_final: 0.8209 (ptp-170) REVERT: c 99 LEU cc_start: 0.7982 (tp) cc_final: 0.7401 (tp) REVERT: c 113 ARG cc_start: 0.7790 (ttm-80) cc_final: 0.7192 (tpp80) REVERT: c 144 TYR cc_start: 0.7536 (m-10) cc_final: 0.7152 (m-10) REVERT: c 192 LEU cc_start: 0.8501 (tt) cc_final: 0.7243 (mp) REVERT: c 234 GLU cc_start: 0.7702 (pm20) cc_final: 0.7462 (pm20) REVERT: d 71 VAL cc_start: 0.7073 (m) cc_final: 0.6675 (m) REVERT: d 86 ILE cc_start: 0.8414 (mp) cc_final: 0.8147 (mp) REVERT: d 101 GLU cc_start: 0.6472 (tt0) cc_final: 0.6210 (tt0) REVERT: d 119 ARG cc_start: 0.7110 (ttp-110) cc_final: 0.6830 (ttp-170) REVERT: d 123 SER cc_start: 0.8402 (m) cc_final: 0.7921 (t) REVERT: e 87 SER cc_start: 0.8103 (p) cc_final: 0.7348 (p) REVERT: e 93 ARG cc_start: 0.8731 (mmt90) cc_final: 0.7911 (mmt90) REVERT: e 114 GLN cc_start: 0.7569 (tt0) cc_final: 0.6967 (tt0) REVERT: e 118 ASP cc_start: 0.7786 (m-30) cc_final: 0.7486 (m-30) REVERT: e 119 LEU cc_start: 0.7804 (tp) cc_final: 0.7553 (tp) REVERT: e 148 ASP cc_start: 0.8394 (p0) cc_final: 0.8168 (p0) REVERT: e 213 ASP cc_start: 0.7754 (p0) cc_final: 0.7548 (p0) REVERT: e 233 ASN cc_start: 0.8861 (t0) cc_final: 0.8350 (t0) REVERT: f 80 ASP cc_start: 0.5020 (t0) cc_final: 0.4781 (t70) REVERT: f 87 TYR cc_start: 0.8221 (t80) cc_final: 0.7990 (t80) REVERT: f 88 LEU cc_start: 0.8387 (tp) cc_final: 0.7959 (tp) REVERT: f 126 ARG cc_start: 0.5618 (ptp-110) cc_final: 0.5057 (ptp-110) REVERT: f 132 LEU cc_start: 0.6582 (mt) cc_final: 0.6161 (mt) REVERT: f 172 LEU cc_start: 0.8247 (mt) cc_final: 0.7891 (mt) REVERT: f 190 ILE cc_start: 0.8214 (mt) cc_final: 0.7896 (mt) REVERT: f 215 ILE cc_start: 0.7270 (mt) cc_final: 0.7034 (mt) REVERT: g 107 ILE cc_start: 0.7716 (mm) cc_final: 0.6861 (tp) REVERT: g 200 ILE cc_start: 0.7812 (mm) cc_final: 0.7487 (mm) REVERT: g 223 GLU cc_start: 0.7088 (pm20) cc_final: 0.5744 (tm-30) REVERT: h 15 VAL cc_start: 0.9021 (t) cc_final: 0.8745 (t) REVERT: h 16 THR cc_start: 0.9169 (p) cc_final: 0.8749 (t) REVERT: h 18 LYS cc_start: 0.7912 (mttp) cc_final: 0.7204 (tppt) REVERT: h 35 ILE cc_start: 0.8544 (mt) cc_final: 0.8303 (mt) REVERT: h 50 ILE cc_start: 0.8584 (mp) cc_final: 0.8184 (mp) REVERT: h 68 VAL cc_start: 0.9229 (m) cc_final: 0.8956 (p) REVERT: h 75 TYR cc_start: 0.7067 (t80) cc_final: 0.6742 (t80) REVERT: h 92 LYS cc_start: 0.8716 (tttm) cc_final: 0.8340 (tttm) REVERT: h 97 GLU cc_start: 0.8572 (pp20) cc_final: 0.8031 (pp20) REVERT: h 99 LYS cc_start: 0.8801 (ptmm) cc_final: 0.8356 (ptmt) REVERT: h 108 VAL cc_start: 0.8454 (t) cc_final: 0.8245 (t) REVERT: h 119 VAL cc_start: 0.8831 (t) cc_final: 0.8531 (t) REVERT: h 151 PHE cc_start: 0.8928 (t80) cc_final: 0.8536 (t80) REVERT: h 160 THR cc_start: 0.8851 (p) cc_final: 0.8341 (p) REVERT: h 162 ASP cc_start: 0.8308 (m-30) cc_final: 0.7838 (m-30) REVERT: h 168 LEU cc_start: 0.8856 (mt) cc_final: 0.8519 (mt) REVERT: h 187 LEU cc_start: 0.8886 (mt) cc_final: 0.8662 (mt) REVERT: i 70 ILE cc_start: 0.8790 (mp) cc_final: 0.8550 (mm) REVERT: i 80 ASP cc_start: 0.8770 (t0) cc_final: 0.8186 (t0) REVERT: i 91 ASN cc_start: 0.8981 (p0) cc_final: 0.8735 (p0) REVERT: i 94 LEU cc_start: 0.8323 (tp) cc_final: 0.7765 (tp) REVERT: i 109 LEU cc_start: 0.8420 (tp) cc_final: 0.8028 (tp) REVERT: i 112 LEU cc_start: 0.8665 (mt) cc_final: 0.8356 (mt) REVERT: i 183 LEU cc_start: 0.8667 (tp) cc_final: 0.8403 (tp) REVERT: i 206 VAL cc_start: 0.8717 (p) cc_final: 0.8422 (p) REVERT: i 242 LEU cc_start: 0.7024 (mt) cc_final: 0.6670 (tp) REVERT: j 16 THR cc_start: 0.8361 (m) cc_final: 0.7865 (t) REVERT: j 61 THR cc_start: 0.9203 (p) cc_final: 0.8985 (p) REVERT: j 68 ARG cc_start: 0.7534 (tpt-90) cc_final: 0.7064 (tpt-90) REVERT: j 71 THR cc_start: 0.8958 (p) cc_final: 0.8568 (p) REVERT: j 72 ASN cc_start: 0.7846 (m110) cc_final: 0.6995 (m110) REVERT: j 88 THR cc_start: 0.8492 (p) cc_final: 0.8242 (p) REVERT: j 97 GLU cc_start: 0.7483 (tm-30) cc_final: 0.7163 (tm-30) REVERT: j 105 VAL cc_start: 0.9479 (t) cc_final: 0.9064 (p) REVERT: j 127 ILE cc_start: 0.8884 (tp) cc_final: 0.8654 (tp) REVERT: j 129 CYS cc_start: 0.8131 (p) cc_final: 0.7591 (p) REVERT: j 137 ILE cc_start: 0.8788 (mt) cc_final: 0.8428 (mt) REVERT: j 143 SER cc_start: 0.8333 (p) cc_final: 0.6695 (p) REVERT: j 147 PHE cc_start: 0.7346 (m-80) cc_final: 0.6903 (m-80) REVERT: j 149 MET cc_start: 0.7643 (mmm) cc_final: 0.7225 (mmm) REVERT: j 151 GLU cc_start: 0.7827 (pt0) cc_final: 0.7319 (pt0) REVERT: j 154 TYR cc_start: 0.8425 (t80) cc_final: 0.7789 (t80) REVERT: j 158 LEU cc_start: 0.8916 (tp) cc_final: 0.8673 (tp) REVERT: j 177 ARG cc_start: 0.8046 (tpp-160) cc_final: 0.6706 (mmt90) REVERT: k 2 ASP cc_start: 0.8625 (m-30) cc_final: 0.7553 (m-30) REVERT: k 19 LYS cc_start: 0.9079 (mtmt) cc_final: 0.8471 (mtpp) REVERT: k 46 PHE cc_start: 0.7455 (p90) cc_final: 0.7185 (p90) REVERT: k 53 THR cc_start: 0.8930 (p) cc_final: 0.7848 (p) REVERT: k 60 ILE cc_start: 0.9304 (mm) cc_final: 0.8856 (tt) REVERT: k 110 LYS cc_start: 0.7913 (mmmt) cc_final: 0.7217 (mmtp) REVERT: k 117 TYR cc_start: 0.7463 (m-10) cc_final: 0.7240 (m-10) REVERT: k 138 PHE cc_start: 0.8077 (m-80) cc_final: 0.7131 (m-10) REVERT: k 140 THR cc_start: 0.8620 (p) cc_final: 0.8410 (p) REVERT: k 168 LEU cc_start: 0.8807 (mt) cc_final: 0.8605 (mt) REVERT: k 170 LYS cc_start: 0.8871 (mmmm) cc_final: 0.8352 (tppt) REVERT: k 176 PHE cc_start: 0.7356 (m-10) cc_final: 0.6979 (m-10) REVERT: k 180 ILE cc_start: 0.9054 (pt) cc_final: 0.8579 (mm) REVERT: l 129 PHE cc_start: 0.8077 (t80) cc_final: 0.7606 (t80) REVERT: l 132 THR cc_start: 0.9060 (p) cc_final: 0.8510 (p) REVERT: l 186 THR cc_start: 0.7671 (m) cc_final: 0.7302 (m) REVERT: l 236 ILE cc_start: 0.9224 (mm) cc_final: 0.8988 (mm) REVERT: l 241 HIS cc_start: 0.8333 (t70) cc_final: 0.7452 (t-90) REVERT: l 272 PHE cc_start: 0.7693 (t80) cc_final: 0.7392 (t80) REVERT: l 282 PHE cc_start: 0.7940 (m-80) cc_final: 0.7581 (m-80) REVERT: m 13 TYR cc_start: 0.7991 (m-80) cc_final: 0.6988 (m-80) REVERT: m 43 ILE cc_start: 0.8579 (mt) cc_final: 0.8278 (mt) REVERT: m 57 ASN cc_start: 0.7698 (p0) cc_final: 0.7485 (p0) REVERT: m 86 ASP cc_start: 0.8865 (p0) cc_final: 0.8269 (p0) REVERT: m 106 TYR cc_start: 0.7299 (t80) cc_final: 0.6873 (t80) REVERT: m 143 GLN cc_start: 0.7324 (mm-40) cc_final: 0.6936 (mm-40) REVERT: m 154 ILE cc_start: 0.9066 (mt) cc_final: 0.8841 (mt) REVERT: m 161 GLN cc_start: 0.8134 (mm-40) cc_final: 0.7150 (mm-40) REVERT: m 162 VAL cc_start: 0.7939 (t) cc_final: 0.7674 (t) REVERT: m 200 THR cc_start: 0.9462 (t) cc_final: 0.9216 (m) REVERT: m 203 HIS cc_start: 0.8523 (t70) cc_final: 0.8282 (t70) REVERT: n 36 GLN cc_start: 0.8181 (tp40) cc_final: 0.7944 (tp-100) REVERT: n 42 THR cc_start: 0.9193 (m) cc_final: 0.8821 (p) REVERT: n 45 ILE cc_start: 0.8258 (pt) cc_final: 0.8058 (pt) REVERT: n 55 ILE cc_start: 0.8195 (tt) cc_final: 0.7719 (tt) REVERT: n 59 ASN cc_start: 0.8531 (m110) cc_final: 0.7821 (p0) REVERT: n 75 LEU cc_start: 0.8995 (mt) cc_final: 0.8669 (mt) REVERT: n 82 THR cc_start: 0.8686 (m) cc_final: 0.8278 (p) REVERT: n 86 ILE cc_start: 0.8903 (mm) cc_final: 0.8252 (pt) REVERT: n 94 GLN cc_start: 0.9071 (mp-120) cc_final: 0.8710 (mm-40) REVERT: n 99 LEU cc_start: 0.9418 (mt) cc_final: 0.8655 (mt) REVERT: n 104 VAL cc_start: 0.9182 (t) cc_final: 0.8923 (p) REVERT: n 131 THR cc_start: 0.9400 (p) cc_final: 0.9047 (p) REVERT: n 134 TYR cc_start: 0.7777 (t80) cc_final: 0.7512 (t80) REVERT: n 135 GLN cc_start: 0.8823 (pt0) cc_final: 0.8403 (tm-30) REVERT: n 145 ASN cc_start: 0.8432 (m110) cc_final: 0.7980 (m110) REVERT: n 147 ILE cc_start: 0.8467 (mt) cc_final: 0.8243 (mt) REVERT: n 160 LEU cc_start: 0.8766 (tp) cc_final: 0.8417 (tp) REVERT: n 183 MET cc_start: 0.8434 (tpp) cc_final: 0.8224 (tpp) REVERT: n 188 LEU cc_start: 0.8649 (mt) cc_final: 0.7458 (mt) REVERT: n 210 ILE cc_start: 0.9011 (mm) cc_final: 0.8478 (mm) REVERT: n 220 ARG cc_start: 0.7918 (mmm160) cc_final: 0.7526 (mmt180) REVERT: A 18 ILE cc_start: 0.8962 (mt) cc_final: 0.8738 (mt) REVERT: A 27 GLN cc_start: 0.8688 (tt0) cc_final: 0.8202 (tt0) REVERT: A 32 PHE cc_start: 0.8685 (m-80) cc_final: 0.7982 (m-80) REVERT: A 83 VAL cc_start: 0.9465 (t) cc_final: 0.9059 (p) REVERT: A 96 ARG cc_start: 0.7906 (mmm-85) cc_final: 0.7474 (tpp80) REVERT: A 106 TYR cc_start: 0.8999 (t80) cc_final: 0.8604 (t80) REVERT: A 112 MET cc_start: 0.8761 (mmm) cc_final: 0.8358 (tpt) REVERT: A 124 LEU cc_start: 0.9086 (tp) cc_final: 0.8500 (tp) REVERT: A 133 TYR cc_start: 0.6047 (t80) cc_final: 0.4833 (t80) REVERT: A 137 LEU cc_start: 0.8742 (mp) cc_final: 0.8530 (mp) REVERT: A 146 VAL cc_start: 0.8910 (p) cc_final: 0.8696 (p) REVERT: A 150 LEU cc_start: 0.9328 (mt) cc_final: 0.8997 (mt) REVERT: A 166 TYR cc_start: 0.8384 (m-80) cc_final: 0.8081 (m-80) REVERT: A 167 LYS cc_start: 0.8728 (ptpp) cc_final: 0.8205 (ptpp) REVERT: A 175 GLN cc_start: 0.7934 (tt0) cc_final: 0.7710 (tt0) REVERT: A 196 GLU cc_start: 0.7705 (tp30) cc_final: 0.7229 (tp30) REVERT: A 200 GLU cc_start: 0.7468 (mm-30) cc_final: 0.6804 (mm-30) REVERT: A 204 GLU cc_start: 0.8645 (mp0) cc_final: 0.8092 (mp0) REVERT: A 210 MET cc_start: 0.8371 (tpp) cc_final: 0.7876 (tpp) REVERT: A 211 ILE cc_start: 0.8742 (mt) cc_final: 0.8330 (mt) REVERT: A 248 ILE cc_start: 0.9031 (mm) cc_final: 0.8594 (mm) REVERT: A 250 GLU cc_start: 0.7019 (tm-30) cc_final: 0.6592 (tm-30) REVERT: B 17 LYS cc_start: 0.8767 (pttm) cc_final: 0.8505 (pttt) REVERT: B 40 THR cc_start: 0.8920 (p) cc_final: 0.8532 (p) REVERT: B 90 ARG cc_start: 0.8415 (mmt90) cc_final: 0.7769 (mmm-85) REVERT: B 103 GLU cc_start: 0.4995 (pt0) cc_final: 0.4618 (pt0) REVERT: B 123 GLN cc_start: 0.8171 (tp-100) cc_final: 0.7952 (tp-100) REVERT: B 145 PHE cc_start: 0.8704 (m-80) cc_final: 0.8251 (m-80) REVERT: C 59 GLN cc_start: 0.7475 (tp40) cc_final: 0.6425 (mm-40) REVERT: C 68 LYS cc_start: 0.5817 (mtmt) cc_final: 0.5190 (mtmt) REVERT: C 183 ASP cc_start: 0.8721 (p0) cc_final: 0.8078 (t0) REVERT: C 213 PHE cc_start: 0.8036 (m-80) cc_final: 0.7694 (m-80) REVERT: C 235 ILE cc_start: 0.8818 (tp) cc_final: 0.8366 (tp) REVERT: D 19 GLN cc_start: 0.8923 (mm-40) cc_final: 0.8423 (mm110) REVERT: D 63 LYS cc_start: 0.7481 (mmmt) cc_final: 0.7085 (mmtm) REVERT: D 75 PHE cc_start: 0.7153 (p90) cc_final: 0.6585 (p90) REVERT: D 83 ARG cc_start: 0.8080 (ptp90) cc_final: 0.7824 (ptp-170) REVERT: D 96 HIS cc_start: 0.8408 (t-90) cc_final: 0.8088 (t70) REVERT: D 99 THR cc_start: 0.9054 (p) cc_final: 0.8840 (p) REVERT: D 118 GLN cc_start: 0.6882 (tm-30) cc_final: 0.6230 (tp40) REVERT: D 139 ASP cc_start: 0.8197 (t0) cc_final: 0.7889 (t0) REVERT: D 164 ILE cc_start: 0.9249 (pt) cc_final: 0.9039 (pt) REVERT: D 171 VAL cc_start: 0.8319 (t) cc_final: 0.7940 (p) REVERT: D 190 GLU cc_start: 0.7326 (pt0) cc_final: 0.6568 (pt0) REVERT: D 234 THR cc_start: 0.8545 (p) cc_final: 0.8237 (p) REVERT: E 48 LEU cc_start: 0.9027 (mt) cc_final: 0.8802 (mt) REVERT: E 50 VAL cc_start: 0.9074 (p) cc_final: 0.8562 (t) REVERT: E 109 VAL cc_start: 0.9593 (t) cc_final: 0.9355 (m) REVERT: E 119 LEU cc_start: 0.9475 (tp) cc_final: 0.9196 (tp) REVERT: E 121 LEU cc_start: 0.8605 (mt) cc_final: 0.8386 (mt) REVERT: E 132 ARG cc_start: 0.6037 (mtt-85) cc_final: 0.5467 (mtt-85) REVERT: E 156 PHE cc_start: 0.8866 (m-80) cc_final: 0.7890 (m-80) REVERT: E 199 LEU cc_start: 0.9018 (tp) cc_final: 0.8716 (tp) REVERT: E 203 ILE cc_start: 0.8775 (mt) cc_final: 0.8248 (mt) REVERT: E 208 MET cc_start: 0.6716 (ptt) cc_final: 0.5990 (ptt) REVERT: E 212 LEU cc_start: 0.9025 (tp) cc_final: 0.8490 (tp) REVERT: E 214 GLU cc_start: 0.8194 (pp20) cc_final: 0.7677 (pp20) REVERT: E 224 LYS cc_start: 0.8808 (ptmm) cc_final: 0.8587 (ptmt) REVERT: F 21 GLN cc_start: 0.8526 (OUTLIER) cc_final: 0.8235 (mp10) REVERT: F 60 GLN cc_start: 0.8679 (tm-30) cc_final: 0.8352 (tm-30) REVERT: F 66 CYS cc_start: 0.8955 (t) cc_final: 0.8409 (t) REVERT: F 97 LEU cc_start: 0.9229 (tp) cc_final: 0.9006 (tp) REVERT: F 134 ILE cc_start: 0.8322 (tp) cc_final: 0.7954 (tp) REVERT: F 156 LEU cc_start: 0.8474 (mt) cc_final: 0.7554 (mt) REVERT: F 172 LEU cc_start: 0.9088 (mm) cc_final: 0.8546 (mm) REVERT: F 173 GLU cc_start: 0.7477 (mm-30) cc_final: 0.7038 (mm-30) REVERT: F 194 VAL cc_start: 0.8679 (t) cc_final: 0.8476 (t) REVERT: F 195 GLU cc_start: 0.8606 (pp20) cc_final: 0.7945 (tm-30) REVERT: G 29 LYS cc_start: 0.8671 (mtpt) cc_final: 0.8265 (ttmm) REVERT: G 60 VAL cc_start: 0.9317 (t) cc_final: 0.8204 (m) REVERT: G 68 GLN cc_start: 0.8674 (mt0) cc_final: 0.8187 (mp10) REVERT: G 130 ARG cc_start: 0.8838 (ptm-80) cc_final: 0.8512 (ttp-110) REVERT: G 132 PHE cc_start: 0.8553 (m-10) cc_final: 0.8345 (m-10) REVERT: G 161 LYS cc_start: 0.7864 (tttt) cc_final: 0.7642 (tttt) REVERT: G 180 VAL cc_start: 0.8896 (t) cc_final: 0.8315 (t) REVERT: G 212 PHE cc_start: 0.7355 (p90) cc_final: 0.6316 (p90) REVERT: G 231 VAL cc_start: 0.8842 (t) cc_final: 0.8542 (m) REVERT: G 247 ILE cc_start: 0.8848 (pt) cc_final: 0.8276 (tt) REVERT: 1 35 ILE cc_start: 0.7210 (mp) cc_final: 0.6891 (mp) REVERT: 1 41 ASP cc_start: 0.6891 (p0) cc_final: 0.6686 (p0) REVERT: 1 81 THR cc_start: 0.9039 (m) cc_final: 0.8466 (p) REVERT: 1 92 LYS cc_start: 0.9576 (ptmm) cc_final: 0.9202 (ptmm) REVERT: 1 99 LYS cc_start: 0.8580 (mmmm) cc_final: 0.7792 (tttt) REVERT: 1 170 GLN cc_start: 0.8464 (tp-100) cc_final: 0.8182 (mm-40) REVERT: 2 87 LEU cc_start: 0.8387 (tt) cc_final: 0.8071 (tt) REVERT: 2 91 ASN cc_start: 0.9118 (p0) cc_final: 0.8723 (p0) REVERT: 2 93 GLU cc_start: 0.7954 (tp30) cc_final: 0.7340 (tp30) REVERT: 2 100 SER cc_start: 0.9628 (m) cc_final: 0.9083 (p) REVERT: 2 120 GLN cc_start: 0.8850 (mm110) cc_final: 0.8400 (tp-100) REVERT: 2 126 TYR cc_start: 0.7825 (m-10) cc_final: 0.7025 (m-10) REVERT: 2 140 PHE cc_start: 0.8579 (m-80) cc_final: 0.8228 (m-10) REVERT: 2 164 MET cc_start: 0.8769 (tpt) cc_final: 0.8365 (tpt) REVERT: 2 183 LEU cc_start: 0.9251 (tp) cc_final: 0.9007 (tp) REVERT: 2 207 MET cc_start: 0.5265 (ttt) cc_final: 0.5041 (ttt) REVERT: 2 208 GLU cc_start: 0.6987 (mt-10) cc_final: 0.6394 (mt-10) REVERT: 2 244 GLU cc_start: 0.8040 (tp30) cc_final: 0.7593 (tp30) REVERT: 3 11 ILE cc_start: 0.8092 (pt) cc_final: 0.7608 (pt) REVERT: 3 34 LEU cc_start: 0.8888 (tp) cc_final: 0.8685 (tp) REVERT: 3 88 THR cc_start: 0.9357 (p) cc_final: 0.9054 (p) REVERT: 3 90 LEU cc_start: 0.9026 (tt) cc_final: 0.8740 (tt) REVERT: 3 96 TYR cc_start: 0.7907 (t80) cc_final: 0.7285 (t80) REVERT: 3 172 LEU cc_start: 0.8495 (mt) cc_final: 0.8058 (mt) REVERT: 3 180 LEU cc_start: 0.8536 (mt) cc_final: 0.8192 (mt) REVERT: 3 181 SER cc_start: 0.8118 (t) cc_final: 0.7318 (p) REVERT: 4 23 ARG cc_start: 0.8786 (tpp-160) cc_final: 0.8555 (tpp80) REVERT: 4 38 LEU cc_start: 0.8438 (mt) cc_final: 0.7979 (mt) REVERT: 4 42 THR cc_start: 0.8388 (p) cc_final: 0.8175 (p) REVERT: 4 73 TYR cc_start: 0.7778 (t80) cc_final: 0.7361 (t80) REVERT: 4 85 ARG cc_start: 0.8911 (ttp80) cc_final: 0.8295 (ttp80) REVERT: 4 99 GLN cc_start: 0.7940 (tt0) cc_final: 0.5999 (tt0) REVERT: 4 112 ASN cc_start: 0.7917 (m-40) cc_final: 0.7516 (p0) REVERT: 4 116 LEU cc_start: 0.8078 (tp) cc_final: 0.7806 (tp) REVERT: 4 120 ASP cc_start: 0.9053 (p0) cc_final: 0.8496 (p0) REVERT: 4 146 HIS cc_start: 0.6687 (t-90) cc_final: 0.5792 (t70) REVERT: 4 161 LEU cc_start: 0.8915 (tp) cc_final: 0.8644 (tp) REVERT: 4 169 GLU cc_start: 0.7344 (tm-30) cc_final: 0.6888 (tm-30) REVERT: 4 174 MET cc_start: 0.7099 (ttt) cc_final: 0.6811 (ttt) REVERT: 5 104 GLN cc_start: 0.8513 (tp40) cc_final: 0.8188 (tp40) REVERT: 5 108 LYS cc_start: 0.8535 (mmtp) cc_final: 0.8069 (mmtp) REVERT: 5 109 VAL cc_start: 0.8897 (t) cc_final: 0.8651 (t) REVERT: 5 126 ASP cc_start: 0.8883 (m-30) cc_final: 0.8055 (m-30) REVERT: 5 130 TRP cc_start: 0.9035 (m100) cc_final: 0.8013 (m100) REVERT: 5 136 SER cc_start: 0.9736 (p) cc_final: 0.9515 (p) REVERT: 5 149 ILE cc_start: 0.9389 (tp) cc_final: 0.9185 (tp) REVERT: 5 181 ARG cc_start: 0.7562 (tpp80) cc_final: 0.7358 (tpp80) REVERT: 5 201 ILE cc_start: 0.8696 (mm) cc_final: 0.8409 (mm) REVERT: 5 215 LEU cc_start: 0.8536 (tp) cc_final: 0.8327 (tp) REVERT: 5 222 ASP cc_start: 0.8255 (m-30) cc_final: 0.7623 (p0) REVERT: 5 261 ILE cc_start: 0.7890 (mt) cc_final: 0.7188 (mt) REVERT: 5 265 ASN cc_start: 0.8374 (t0) cc_final: 0.8060 (t0) REVERT: 5 272 PHE cc_start: 0.8244 (t80) cc_final: 0.7739 (t80) REVERT: 5 284 ASN cc_start: 0.8067 (OUTLIER) cc_final: 0.5488 (t0) REVERT: 6 47 TYR cc_start: 0.7823 (t80) cc_final: 0.7278 (t80) REVERT: 6 60 MET cc_start: 0.7571 (ttm) cc_final: 0.7300 (ttm) REVERT: 6 85 PHE cc_start: 0.9104 (m-10) cc_final: 0.8777 (m-80) REVERT: 6 196 PHE cc_start: 0.8207 (m-80) cc_final: 0.7953 (m-80) REVERT: 6 200 THR cc_start: 0.8164 (m) cc_final: 0.7890 (m) REVERT: 6 218 ASP cc_start: 0.8994 (m-30) cc_final: 0.7190 (t0) REVERT: 7 59 ASN cc_start: 0.7718 (p0) cc_final: 0.7391 (p0) REVERT: 7 74 ARG cc_start: 0.7919 (mtp180) cc_final: 0.7366 (mtp180) REVERT: 7 90 ILE cc_start: 0.9125 (mp) cc_final: 0.8832 (mp) REVERT: 7 109 TYR cc_start: 0.8894 (m-10) cc_final: 0.8505 (m-10) REVERT: 7 115 ASP cc_start: 0.7538 (p0) cc_final: 0.7276 (p0) REVERT: 7 127 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7637 (mm-30) REVERT: 7 154 SER cc_start: 0.9089 (m) cc_final: 0.8640 (p) REVERT: 7 159 PHE cc_start: 0.8134 (t80) cc_final: 0.7902 (t80) REVERT: 7 183 MET cc_start: 0.7190 (mtt) cc_final: 0.6786 (mtt) REVERT: 7 185 ASN cc_start: 0.8728 (t0) cc_final: 0.8168 (t0) REVERT: 7 189 ARG cc_start: 0.8104 (mmm-85) cc_final: 0.7219 (mmm-85) REVERT: 7 210 ILE cc_start: 0.9124 (mm) cc_final: 0.8839 (mm) REVERT: 7 220 ARG cc_start: 0.7516 (tpp-160) cc_final: 0.7186 (mmt180) REVERT: 7 224 SER cc_start: 0.8777 (m) cc_final: 0.8367 (m) REVERT: 7 253 ASP cc_start: 0.7018 (p0) cc_final: 0.6269 (p0) REVERT: 7 254 PHE cc_start: 0.7955 (p90) cc_final: 0.7680 (p90) REVERT: 7 259 LYS cc_start: 0.8000 (mmmm) cc_final: 0.7486 (pttt) REVERT: W 81 ILE cc_start: 0.8189 (mp) cc_final: 0.7745 (mp) REVERT: W 113 PHE cc_start: 0.5119 (m-10) cc_final: 0.4815 (m-10) REVERT: W 126 ILE cc_start: 0.9202 (mt) cc_final: 0.7668 (mt) REVERT: W 179 ARG cc_start: 0.5380 (mpp-170) cc_final: 0.4964 (mpp80) REVERT: V 27 VAL cc_start: 0.8718 (t) cc_final: 0.8486 (p) REVERT: V 29 ILE cc_start: 0.9087 (mt) cc_final: 0.8706 (mt) REVERT: V 39 LYS cc_start: 0.9029 (tttm) cc_final: 0.8374 (tppp) REVERT: V 84 ASP cc_start: 0.4402 (t70) cc_final: 0.3795 (t0) REVERT: V 88 GLN cc_start: 0.8572 (pt0) cc_final: 0.7586 (pp30) REVERT: V 130 GLU cc_start: 0.7942 (tp30) cc_final: 0.6959 (tp30) REVERT: V 154 ASP cc_start: 0.7230 (p0) cc_final: 0.6385 (p0) REVERT: V 203 TYR cc_start: 0.8561 (m-80) cc_final: 0.7814 (m-80) REVERT: V 214 MET cc_start: 0.8255 (ptm) cc_final: 0.7854 (tmm) REVERT: V 231 GLU cc_start: 0.7343 (pp20) cc_final: 0.6238 (pm20) REVERT: V 253 LYS cc_start: 0.9142 (mmmt) cc_final: 0.8868 (mmtp) REVERT: V 290 ASN cc_start: 0.7981 (t0) cc_final: 0.7771 (t0) REVERT: T 146 ILE cc_start: 0.8946 (tp) cc_final: 0.8641 (tt) REVERT: T 199 PHE cc_start: 0.4585 (m-80) cc_final: 0.4172 (m-80) REVERT: T 200 LEU cc_start: 0.6869 (mt) cc_final: 0.6507 (tp) REVERT: T 220 PHE cc_start: 0.5090 (t80) cc_final: 0.4520 (t80) REVERT: T 228 ILE cc_start: 0.4544 (mm) cc_final: 0.4069 (mm) REVERT: Y 70 ASP cc_start: 0.6538 (t0) cc_final: 0.6045 (t0) REVERT: Z 10 GLN cc_start: 0.1436 (tm-30) cc_final: 0.1146 (tp40) REVERT: Z 124 MET cc_start: 0.1699 (mmm) cc_final: 0.1351 (tpt) REVERT: Z 146 PHE cc_start: 0.5829 (p90) cc_final: 0.5541 (p90) REVERT: Z 430 LEU cc_start: 0.6839 (tp) cc_final: 0.5942 (pt) REVERT: Z 501 LYS cc_start: 0.4278 (mmmm) cc_final: 0.3591 (pttm) REVERT: Z 575 MET cc_start: 0.3804 (mmt) cc_final: 0.3598 (mmm) REVERT: Z 724 GLU cc_start: 0.6286 (pp20) cc_final: 0.5961 (pp20) REVERT: Z 756 MET cc_start: 0.6802 (mtm) cc_final: 0.3860 (mmp) REVERT: Z 790 MET cc_start: 0.6245 (pmm) cc_final: 0.5740 (pmm) REVERT: N 25 LEU cc_start: 0.7654 (tt) cc_final: 0.7095 (tt) REVERT: N 39 ILE cc_start: 0.8986 (tp) cc_final: 0.8756 (tp) REVERT: N 91 ILE cc_start: 0.6556 (tt) cc_final: 0.6277 (tt) REVERT: N 107 GLU cc_start: 0.7039 (mp0) cc_final: 0.6729 (mm-30) REVERT: N 213 PHE cc_start: 0.7549 (m-10) cc_final: 0.7299 (m-10) REVERT: N 225 LEU cc_start: 0.8840 (mm) cc_final: 0.8569 (mm) REVERT: N 257 ILE cc_start: 0.9010 (mm) cc_final: 0.8654 (mm) REVERT: N 268 GLN cc_start: 0.7605 (mp10) cc_final: 0.7174 (mp10) REVERT: N 324 LYS cc_start: 0.7347 (tptt) cc_final: 0.6810 (tptm) REVERT: N 334 VAL cc_start: 0.9034 (t) cc_final: 0.8045 (t) REVERT: N 338 PHE cc_start: 0.8131 (m-10) cc_final: 0.7913 (m-10) REVERT: N 340 HIS cc_start: 0.8048 (m170) cc_final: 0.7150 (m-70) REVERT: N 379 LEU cc_start: 0.7434 (mm) cc_final: 0.7214 (tp) REVERT: N 386 MET cc_start: 0.7563 (tpp) cc_final: 0.7257 (mmm) REVERT: N 399 PHE cc_start: 0.8863 (m-10) cc_final: 0.8514 (m-10) REVERT: N 408 LEU cc_start: 0.8628 (tp) cc_final: 0.8379 (tp) REVERT: N 418 ASP cc_start: 0.6854 (p0) cc_final: 0.6652 (p0) REVERT: N 443 LEU cc_start: 0.8709 (tp) cc_final: 0.8463 (tp) REVERT: N 444 HIS cc_start: 0.7286 (t70) cc_final: 0.6782 (t70) REVERT: N 476 THR cc_start: 0.7676 (p) cc_final: 0.6638 (p) REVERT: N 521 LEU cc_start: 0.8737 (mt) cc_final: 0.8250 (mt) REVERT: N 524 ILE cc_start: 0.8430 (mt) cc_final: 0.8184 (mt) REVERT: N 548 ARG cc_start: 0.8724 (mtm180) cc_final: 0.8505 (ptp-170) REVERT: N 593 PHE cc_start: 0.7511 (m-80) cc_final: 0.7234 (m-80) REVERT: N 601 THR cc_start: 0.8674 (p) cc_final: 0.8406 (p) REVERT: N 623 PHE cc_start: 0.8809 (m-80) cc_final: 0.8557 (m-80) REVERT: N 627 ILE cc_start: 0.9385 (mt) cc_final: 0.9144 (mt) REVERT: N 638 ILE cc_start: 0.7915 (mt) cc_final: 0.7492 (mt) REVERT: N 642 ASP cc_start: 0.6740 (m-30) cc_final: 0.6350 (m-30) REVERT: N 662 MET cc_start: 0.6850 (ptm) cc_final: 0.6435 (ptm) REVERT: N 707 ASN cc_start: 0.8281 (p0) cc_final: 0.7920 (p0) REVERT: N 736 PHE cc_start: 0.8907 (t80) cc_final: 0.8682 (t80) REVERT: N 739 PHE cc_start: 0.7803 (p90) cc_final: 0.7409 (p90) REVERT: N 748 PHE cc_start: 0.7330 (m-10) cc_final: 0.6807 (m-10) REVERT: N 768 ILE cc_start: 0.7305 (tp) cc_final: 0.7016 (tp) REVERT: N 875 LEU cc_start: 0.8428 (tp) cc_final: 0.8212 (mm) REVERT: N 905 LEU cc_start: 0.8463 (pp) cc_final: 0.8252 (pp) REVERT: N 907 ASP cc_start: 0.6095 (t0) cc_final: 0.5773 (t0) REVERT: S 59 ASP cc_start: 0.1840 (t0) cc_final: 0.1575 (t70) REVERT: S 134 ILE cc_start: 0.5700 (mm) cc_final: 0.4703 (mm) REVERT: S 136 CYS cc_start: 0.8582 (m) cc_final: 0.7985 (m) REVERT: S 216 LYS cc_start: 0.8728 (tmtt) cc_final: 0.8486 (tttt) REVERT: S 276 LEU cc_start: 0.9280 (mt) cc_final: 0.8992 (mt) REVERT: S 299 LYS cc_start: 0.7947 (mtpt) cc_final: 0.7637 (ttpt) REVERT: S 315 LYS cc_start: 0.8583 (mttm) cc_final: 0.8227 (mttm) REVERT: S 320 ILE cc_start: 0.7996 (mt) cc_final: 0.7681 (mt) REVERT: S 333 PHE cc_start: 0.6934 (m-10) cc_final: 0.6650 (m-10) REVERT: S 359 LYS cc_start: 0.8194 (mmpt) cc_final: 0.7574 (mmmt) REVERT: S 367 TYR cc_start: 0.8758 (m-10) cc_final: 0.7635 (m-10) REVERT: S 460 VAL cc_start: 0.9278 (t) cc_final: 0.8742 (t) REVERT: S 469 ASN cc_start: 0.8119 (m-40) cc_final: 0.7306 (m110) REVERT: P 1 MET cc_start: 0.2979 (mmt) cc_final: 0.1955 (mmt) REVERT: P 43 GLU cc_start: 0.7018 (mp0) cc_final: 0.6807 (mp0) REVERT: P 101 MET cc_start: 0.7973 (mtp) cc_final: 0.7475 (ttt) REVERT: P 171 MET cc_start: 0.8796 (ppp) cc_final: 0.8379 (ppp) REVERT: P 179 PHE cc_start: 0.7415 (m-80) cc_final: 0.7061 (m-80) REVERT: P 186 LEU cc_start: 0.8826 (mt) cc_final: 0.8548 (mt) REVERT: P 227 ILE cc_start: 0.9230 (mt) cc_final: 0.8992 (mt) REVERT: P 234 TYR cc_start: 0.8038 (m-80) cc_final: 0.7500 (m-80) REVERT: P 264 ILE cc_start: 0.8824 (mt) cc_final: 0.8622 (mt) REVERT: P 265 VAL cc_start: 0.9213 (m) cc_final: 0.8607 (p) REVERT: P 309 MET cc_start: 0.7792 (ptp) cc_final: 0.7525 (pmm) REVERT: P 340 ASP cc_start: 0.6103 (t0) cc_final: 0.5646 (t0) REVERT: P 379 TYR cc_start: 0.8108 (m-80) cc_final: 0.7342 (m-80) REVERT: P 393 VAL cc_start: 0.8266 (t) cc_final: 0.7931 (t) REVERT: P 413 ASN cc_start: 0.8658 (m-40) cc_final: 0.8080 (m-40) REVERT: Q 68 MET cc_start: 0.4807 (ttm) cc_final: 0.4455 (ttm) REVERT: Q 86 MET cc_start: 0.4826 (mmm) cc_final: 0.3942 (ppp) REVERT: Q 186 HIS cc_start: 0.5170 (t-170) cc_final: 0.4376 (t70) REVERT: Q 191 LEU cc_start: 0.7812 (mt) cc_final: 0.7467 (mt) REVERT: Q 217 GLU cc_start: 0.8212 (mp0) cc_final: 0.7991 (mp0) REVERT: Q 233 LYS cc_start: 0.8328 (mmtt) cc_final: 0.7977 (mppt) REVERT: Q 264 TYR cc_start: 0.6424 (m-80) cc_final: 0.5975 (m-80) REVERT: Q 311 LEU cc_start: 0.7971 (mp) cc_final: 0.7639 (mp) REVERT: Q 355 GLU cc_start: 0.7275 (pm20) cc_final: 0.6953 (pm20) REVERT: Q 377 LEU cc_start: 0.8624 (mt) cc_final: 0.8337 (mt) REVERT: Q 413 LEU cc_start: 0.9100 (mt) cc_final: 0.8734 (mt) REVERT: R 33 LEU cc_start: 0.8229 (mt) cc_final: 0.8003 (mt) REVERT: R 149 ASN cc_start: 0.8103 (m-40) cc_final: 0.6617 (m-40) REVERT: R 219 LEU cc_start: 0.9274 (tp) cc_final: 0.9031 (tp) REVERT: R 224 PHE cc_start: 0.7028 (m-80) cc_final: 0.6305 (m-80) REVERT: R 258 LEU cc_start: 0.9309 (mt) cc_final: 0.9105 (mt) REVERT: R 296 LEU cc_start: 0.8024 (tp) cc_final: 0.7813 (tp) REVERT: R 308 LEU cc_start: 0.8456 (tp) cc_final: 0.8193 (tp) REVERT: R 329 PHE cc_start: 0.7238 (t80) cc_final: 0.6826 (t80) REVERT: R 382 ASP cc_start: 0.8197 (t0) cc_final: 0.7124 (p0) REVERT: U 1 MET cc_start: 0.6074 (tpp) cc_final: 0.5549 (tpp) REVERT: U 6 GLU cc_start: 0.6092 (tt0) cc_final: 0.4120 (tt0) REVERT: U 19 LEU cc_start: 0.8886 (tp) cc_final: 0.8631 (tp) REVERT: U 28 LYS cc_start: 0.8313 (pttm) cc_final: 0.8087 (ptmt) REVERT: U 37 ILE cc_start: 0.8956 (mt) cc_final: 0.8655 (mt) REVERT: U 46 ILE cc_start: 0.8288 (mm) cc_final: 0.8048 (mm) REVERT: U 56 PHE cc_start: 0.8164 (t80) cc_final: 0.7944 (t80) REVERT: U 70 HIS cc_start: 0.7325 (m-70) cc_final: 0.6800 (m-70) REVERT: U 76 MET cc_start: 0.6985 (tpt) cc_final: 0.6536 (tmm) REVERT: U 90 ILE cc_start: 0.8399 (pt) cc_final: 0.8064 (pt) REVERT: U 92 TRP cc_start: 0.8248 (p-90) cc_final: 0.7119 (p-90) REVERT: U 93 TYR cc_start: 0.7318 (p90) cc_final: 0.6669 (p90) REVERT: U 112 LYS cc_start: 0.7915 (pttt) cc_final: 0.7504 (pttp) REVERT: U 172 GLU cc_start: 0.8447 (pt0) cc_final: 0.8099 (pt0) REVERT: U 173 HIS cc_start: 0.7949 (t70) cc_final: 0.7637 (t-90) REVERT: U 198 LYS cc_start: 0.8335 (mtmm) cc_final: 0.8115 (mttp) REVERT: U 229 LEU cc_start: 0.8213 (tp) cc_final: 0.7779 (tp) REVERT: U 232 VAL cc_start: 0.8986 (t) cc_final: 0.8706 (t) REVERT: U 233 PHE cc_start: 0.7470 (m-80) cc_final: 0.6178 (m-80) REVERT: U 273 LEU cc_start: 0.8636 (tp) cc_final: 0.8100 (tp) REVERT: U 274 MET cc_start: 0.7545 (ttm) cc_final: 0.6865 (ttm) REVERT: O 103 LYS cc_start: 0.7017 (tmmt) cc_final: 0.6215 (tmmt) REVERT: O 121 ASP cc_start: 0.7394 (m-30) cc_final: 0.6898 (t0) REVERT: O 149 LEU cc_start: 0.7706 (mp) cc_final: 0.6998 (mp) REVERT: O 167 ILE cc_start: 0.8219 (pt) cc_final: 0.7918 (pt) REVERT: O 195 TYR cc_start: 0.6845 (t80) cc_final: 0.6501 (t80) REVERT: O 198 THR cc_start: 0.8580 (p) cc_final: 0.8345 (p) REVERT: O 258 LEU cc_start: 0.7431 (mt) cc_final: 0.6803 (mt) REVERT: O 291 ILE cc_start: 0.8761 (tt) cc_final: 0.8093 (tt) REVERT: O 294 MET cc_start: 0.7157 (mtt) cc_final: 0.5844 (mtt) REVERT: O 312 ASP cc_start: 0.7448 (t0) cc_final: 0.6876 (t0) REVERT: O 326 HIS cc_start: 0.7427 (m170) cc_final: 0.6836 (m170) REVERT: O 332 ILE cc_start: 0.8955 (tp) cc_final: 0.7889 (tp) REVERT: O 336 LEU cc_start: 0.8544 (mm) cc_final: 0.8022 (mm) REVERT: O 351 SER cc_start: 0.8442 (m) cc_final: 0.8197 (p) REVERT: O 376 GLN cc_start: 0.8201 (mm110) cc_final: 0.7937 (mm-40) REVERT: O 390 SER cc_start: 0.7816 (p) cc_final: 0.7400 (p) REVERT: H 147 ILE cc_start: 0.8583 (mm) cc_final: 0.8087 (tp) REVERT: H 256 LYS cc_start: 0.8640 (mmmm) cc_final: 0.8433 (mmmt) REVERT: H 293 GLU cc_start: 0.7841 (mm-30) cc_final: 0.6937 (mm-30) REVERT: H 306 ILE cc_start: 0.8734 (mt) cc_final: 0.8350 (mt) REVERT: H 330 GLN cc_start: 0.8696 (pm20) cc_final: 0.8461 (pm20) REVERT: H 365 LEU cc_start: 0.8547 (mt) cc_final: 0.8326 (mt) REVERT: H 381 ASP cc_start: 0.8362 (t70) cc_final: 0.8149 (t70) REVERT: I 91 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6957 (mm-30) REVERT: I 105 SER cc_start: 0.8139 (p) cc_final: 0.7936 (p) REVERT: I 111 GLU cc_start: 0.6928 (pt0) cc_final: 0.6512 (pt0) REVERT: I 112 ILE cc_start: 0.8081 (pt) cc_final: 0.7835 (pt) REVERT: I 119 ILE cc_start: 0.8858 (mp) cc_final: 0.7729 (mp) REVERT: I 198 VAL cc_start: 0.8967 (t) cc_final: 0.8563 (t) REVERT: I 323 LYS cc_start: 0.8168 (ttmm) cc_final: 0.7902 (ttmm) REVERT: I 362 LEU cc_start: 0.7947 (tp) cc_final: 0.7702 (tp) REVERT: I 369 MET cc_start: 0.7457 (tpt) cc_final: 0.7244 (tpp) REVERT: I 430 GLU cc_start: 0.7503 (tm-30) cc_final: 0.7303 (tm-30) REVERT: K 71 GLU cc_start: 0.7823 (mt-10) cc_final: 0.6891 (mt-10) REVERT: K 72 GLN cc_start: 0.8553 (tt0) cc_final: 0.8223 (tt0) REVERT: K 74 HIS cc_start: 0.5653 (m-70) cc_final: 0.5309 (m170) REVERT: K 99 PHE cc_start: 0.8889 (t80) cc_final: 0.7770 (t80) REVERT: K 183 GLU cc_start: 0.8333 (pm20) cc_final: 0.8095 (pm20) REVERT: K 231 LYS cc_start: 0.8192 (pttt) cc_final: 0.7905 (ptpt) REVERT: K 235 ILE cc_start: 0.8312 (mt) cc_final: 0.8091 (mt) REVERT: K 301 THR cc_start: 0.8151 (p) cc_final: 0.7794 (p) REVERT: K 306 PHE cc_start: 0.7510 (t80) cc_final: 0.6485 (t80) REVERT: K 316 MET cc_start: 0.7405 (ttm) cc_final: 0.7030 (ttp) REVERT: K 322 ASP cc_start: 0.6716 (p0) cc_final: 0.6202 (p0) REVERT: K 338 ILE cc_start: 0.9375 (mp) cc_final: 0.9094 (mm) REVERT: K 388 GLN cc_start: 0.8735 (mm110) cc_final: 0.8306 (mm110) REVERT: K 389 GLU cc_start: 0.7858 (mt-10) cc_final: 0.6768 (mt-10) REVERT: L 80 ASN cc_start: 0.8158 (m-40) cc_final: 0.7611 (m110) REVERT: L 85 GLU cc_start: 0.7214 (pp20) cc_final: 0.5927 (pp20) REVERT: L 89 ASP cc_start: 0.7593 (m-30) cc_final: 0.7005 (m-30) REVERT: L 95 ILE cc_start: 0.7935 (mm) cc_final: 0.7585 (mm) REVERT: L 98 LEU cc_start: 0.8083 (tp) cc_final: 0.7827 (tp) REVERT: L 101 ILE cc_start: 0.9136 (pt) cc_final: 0.8917 (pt) REVERT: L 128 ILE cc_start: 0.8688 (mt) cc_final: 0.8452 (mt) REVERT: L 139 LYS cc_start: 0.8810 (mmtp) cc_final: 0.8440 (mmmm) REVERT: L 140 LEU cc_start: 0.8383 (mt) cc_final: 0.8027 (mt) REVERT: L 153 LEU cc_start: 0.8806 (mm) cc_final: 0.8575 (mm) REVERT: L 162 GLU cc_start: 0.7799 (mp0) cc_final: 0.7533 (mp0) REVERT: L 221 TYR cc_start: 0.8799 (p90) cc_final: 0.8413 (p90) REVERT: L 226 THR cc_start: 0.9553 (p) cc_final: 0.9246 (t) REVERT: L 228 LYS cc_start: 0.9291 (mtmm) cc_final: 0.8870 (mttt) REVERT: L 243 PHE cc_start: 0.6101 (m-80) cc_final: 0.5347 (m-80) REVERT: L 267 PHE cc_start: 0.8813 (m-10) cc_final: 0.8173 (m-80) REVERT: L 280 MET cc_start: 0.7527 (tmm) cc_final: 0.7306 (tmm) REVERT: L 296 SER cc_start: 0.8615 (p) cc_final: 0.8114 (m) REVERT: L 302 GLN cc_start: 0.8113 (tp40) cc_final: 0.7851 (mm-40) REVERT: L 308 LEU cc_start: 0.9053 (mt) cc_final: 0.8847 (mt) REVERT: L 309 LEU cc_start: 0.8402 (mt) cc_final: 0.8035 (mt) REVERT: L 321 THR cc_start: 0.9227 (m) cc_final: 0.8155 (m) REVERT: L 322 LYS cc_start: 0.7526 (mmtm) cc_final: 0.7098 (mptt) REVERT: L 325 MET cc_start: 0.6225 (ttm) cc_final: 0.5246 (ttm) REVERT: L 347 VAL cc_start: 0.9094 (p) cc_final: 0.8731 (p) REVERT: L 349 ILE cc_start: 0.9553 (mp) cc_final: 0.9200 (mp) REVERT: L 354 GLU cc_start: 0.6341 (mt-10) cc_final: 0.5976 (mt-10) REVERT: L 365 THR cc_start: 0.8481 (p) cc_final: 0.8178 (p) REVERT: L 390 ASP cc_start: 0.8183 (p0) cc_final: 0.7948 (p0) REVERT: M 60 GLU cc_start: 0.7596 (tm-30) cc_final: 0.7198 (tm-30) REVERT: M 65 ASN cc_start: 0.7733 (m-40) cc_final: 0.7369 (t0) REVERT: M 69 ILE cc_start: 0.8162 (pt) cc_final: 0.7895 (pt) REVERT: M 72 ASN cc_start: 0.7785 (m110) cc_final: 0.7103 (m110) REVERT: M 120 LYS cc_start: 0.7596 (tppt) cc_final: 0.7288 (tppt) REVERT: M 173 ASP cc_start: 0.6844 (p0) cc_final: 0.5982 (p0) REVERT: M 188 LYS cc_start: 0.8049 (ttpp) cc_final: 0.7530 (ptmm) REVERT: M 189 GLN cc_start: 0.8903 (mp10) cc_final: 0.8195 (mp10) REVERT: M 244 LEU cc_start: 0.8102 (mp) cc_final: 0.7544 (mp) REVERT: M 263 VAL cc_start: 0.9460 (t) cc_final: 0.8984 (p) REVERT: M 267 PHE cc_start: 0.8723 (m-80) cc_final: 0.8504 (m-80) REVERT: M 271 LYS cc_start: 0.8724 (tppt) cc_final: 0.8485 (tptt) REVERT: M 286 ILE cc_start: 0.9334 (pt) cc_final: 0.8101 (pt) REVERT: M 301 VAL cc_start: 0.8343 (p) cc_final: 0.8101 (p) REVERT: M 310 ASN cc_start: 0.8141 (m-40) cc_final: 0.7847 (m-40) REVERT: M 396 VAL cc_start: 0.9549 (t) cc_final: 0.8973 (t) REVERT: M 401 ILE cc_start: 0.8794 (mp) cc_final: 0.8464 (mp) REVERT: J 28 GLN cc_start: 0.7892 (tm-30) cc_final: 0.7594 (tm-30) REVERT: J 115 LEU cc_start: 0.6792 (pt) cc_final: 0.6565 (pt) REVERT: J 121 MET cc_start: 0.6793 (mmp) cc_final: 0.6344 (mmm) REVERT: J 157 ILE cc_start: 0.8070 (mt) cc_final: 0.7754 (mm) REVERT: J 195 LYS cc_start: 0.8128 (mtpt) cc_final: 0.7759 (ttmt) REVERT: J 236 MET cc_start: 0.6031 (tmm) cc_final: 0.5564 (tmm) REVERT: J 289 LYS cc_start: 0.7952 (tptp) cc_final: 0.7729 (tppt) REVERT: J 328 LEU cc_start: 0.9381 (tp) cc_final: 0.8928 (mt) outliers start: 5 outliers final: 0 residues processed: 4908 average time/residue: 0.9610 time to fit residues: 8218.2380 Evaluate side-chains 4175 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 4173 time to evaluate : 8.979 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 1210 optimal weight: 2.9990 chunk 1275 optimal weight: 2.9990 chunk 1163 optimal weight: 0.9990 chunk 1240 optimal weight: 3.9990 chunk 1274 optimal weight: 0.5980 chunk 746 optimal weight: 0.2980 chunk 540 optimal weight: 7.9990 chunk 973 optimal weight: 4.9990 chunk 380 optimal weight: 4.9990 chunk 1120 optimal weight: 3.9990 chunk 1173 optimal weight: 6.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- 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 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 143 ASN ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 GLN ** d 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 188 HIS ** f 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 228 HIS ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 61 GLN k 63 ASN k 65 GLN l 218 ASN ** m 16 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 167 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 95 HIS n 155 ASN A 92 ASN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 147 HIS E 157 HIS E 233 ASN F 21 GLN ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 166 HIS 2 95 HIS 2 194 ASN ** 3 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 160 ASN 5 241 HIS ** 5 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 227 ASN 7 246 GLN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 184 ASN ** V 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 301 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 38 ASN ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 255 GLN X 38 ASN ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 434 GLN Z 549 ASN ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 874 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 300 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 65 ASN ** S 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 314 ASN S 472 HIS ** P 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 349 ASN ** P 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 190 ASN ** Q 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 418 GLN R 314 ASN R 391 ASN U 50 ASN U 116 ASN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 107 GLN O 177 GLN ** H 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 356 ASN ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 285 GLN K 302 GLN K 414 GLN L 99 GLN L 393 ASN ** M 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 364 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 15 HIS J 40 ASN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 GLN ** J 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6819 moved from start: 0.8234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.116 112340 Z= 0.242 Angle : 0.729 14.568 151827 Z= 0.384 Chirality : 0.046 0.331 17220 Planarity : 0.005 0.170 19584 Dihedral : 6.650 89.476 15373 Min Nonbonded Distance : 1.868 Molprobity Statistics. All-atom Clashscore : 20.29 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.55 % Favored : 95.26 % Rotamer: Outliers : 0.03 % Allowed : 0.73 % Favored : 99.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.65 (0.07), residues: 13924 helix: 0.39 (0.06), residues: 6727 sheet: -0.35 (0.11), residues: 1848 loop : -1.44 (0.08), residues: 5349 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.078 0.003 TRP h 174 HIS 0.015 0.001 HIS a 209 PHE 0.045 0.002 PHE T 220 TYR 0.044 0.002 TYR j 74 ARG 0.015 0.001 ARG U 189 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4841 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 4837 time to evaluate : 9.126 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: a 61 ASP cc_start: 0.7192 (t0) cc_final: 0.6944 (t70) REVERT: a 64 LEU cc_start: 0.7834 (tt) cc_final: 0.7611 (tt) REVERT: a 68 THR cc_start: 0.7310 (p) cc_final: 0.6502 (p) REVERT: a 105 ARG cc_start: 0.8368 (tpt90) cc_final: 0.7833 (tpt90) REVERT: a 150 LEU cc_start: 0.8476 (mt) cc_final: 0.8261 (mt) REVERT: a 182 LEU cc_start: 0.8708 (pp) cc_final: 0.8477 (pp) REVERT: b 35 LEU cc_start: 0.8261 (pp) cc_final: 0.7810 (pp) REVERT: b 37 ILE cc_start: 0.6991 (tp) cc_final: 0.6609 (tp) REVERT: b 66 LEU cc_start: 0.7521 (pt) cc_final: 0.7298 (pt) REVERT: b 70 ASP cc_start: 0.7288 (m-30) cc_final: 0.6896 (t70) REVERT: b 117 ILE cc_start: 0.9047 (mt) cc_final: 0.8797 (mt) REVERT: b 172 LYS cc_start: 0.7298 (tptp) cc_final: 0.6986 (tptp) REVERT: b 185 LEU cc_start: 0.8392 (tp) cc_final: 0.8189 (tp) REVERT: c 46 LEU cc_start: 0.8099 (mt) cc_final: 0.7746 (mt) REVERT: c 92 ARG cc_start: 0.8620 (ttm110) cc_final: 0.7976 (ptp-170) REVERT: c 99 LEU cc_start: 0.7994 (tp) cc_final: 0.7734 (tp) REVERT: c 113 ARG cc_start: 0.8001 (ttm-80) cc_final: 0.7436 (tpp80) REVERT: c 144 TYR cc_start: 0.7611 (m-10) cc_final: 0.7227 (m-10) REVERT: c 192 LEU cc_start: 0.8582 (tt) cc_final: 0.8084 (tt) REVERT: d 71 VAL cc_start: 0.7049 (m) cc_final: 0.6777 (m) REVERT: d 86 ILE cc_start: 0.8409 (mp) cc_final: 0.7999 (mp) REVERT: d 101 GLU cc_start: 0.6660 (tt0) cc_final: 0.6194 (tt0) REVERT: d 119 ARG cc_start: 0.7244 (ttp-110) cc_final: 0.6802 (ttp-170) REVERT: d 234 THR cc_start: 0.8538 (p) cc_final: 0.8248 (p) REVERT: e 86 ARG cc_start: 0.6776 (mmm160) cc_final: 0.6492 (mmm160) REVERT: e 87 SER cc_start: 0.8108 (p) cc_final: 0.7308 (p) REVERT: e 93 ARG cc_start: 0.8797 (mmt90) cc_final: 0.7796 (mmt90) REVERT: e 106 ASP cc_start: 0.6954 (m-30) cc_final: 0.6749 (m-30) REVERT: e 114 GLN cc_start: 0.7194 (tt0) cc_final: 0.6641 (tt0) REVERT: e 118 ASP cc_start: 0.7827 (m-30) cc_final: 0.7525 (m-30) REVERT: e 119 LEU cc_start: 0.7893 (tp) cc_final: 0.7638 (tp) REVERT: e 148 ASP cc_start: 0.8467 (p0) cc_final: 0.8211 (p0) REVERT: e 151 ASP cc_start: 0.7283 (p0) cc_final: 0.7056 (p0) REVERT: e 213 ASP cc_start: 0.7549 (p0) cc_final: 0.7252 (p0) REVERT: e 233 ASN cc_start: 0.9001 (t0) cc_final: 0.8379 (t0) REVERT: f 9 ASP cc_start: 0.7307 (t0) cc_final: 0.6986 (t70) REVERT: f 88 LEU cc_start: 0.8392 (tp) cc_final: 0.7750 (tp) REVERT: f 90 GLN cc_start: 0.8219 (mm-40) cc_final: 0.7823 (mm110) REVERT: f 126 ARG cc_start: 0.5371 (ptp-110) cc_final: 0.4894 (ptp-110) REVERT: f 172 LEU cc_start: 0.8287 (mt) cc_final: 0.7935 (mt) REVERT: f 215 ILE cc_start: 0.7318 (mt) cc_final: 0.7117 (mt) REVERT: g 88 LEU cc_start: 0.8695 (tp) cc_final: 0.8415 (tp) REVERT: g 91 ARG cc_start: 0.8752 (ttm-80) cc_final: 0.8479 (ttm-80) REVERT: g 107 ILE cc_start: 0.7703 (mm) cc_final: 0.6956 (tp) REVERT: g 200 ILE cc_start: 0.7841 (mm) cc_final: 0.7612 (mm) REVERT: h 15 VAL cc_start: 0.9137 (t) cc_final: 0.8776 (t) REVERT: h 16 THR cc_start: 0.9194 (p) cc_final: 0.8717 (t) REVERT: h 18 LYS cc_start: 0.7871 (mttp) cc_final: 0.7283 (tppt) REVERT: h 35 ILE cc_start: 0.8492 (mt) cc_final: 0.8291 (mt) REVERT: h 50 ILE cc_start: 0.8596 (mp) cc_final: 0.8078 (mp) REVERT: h 64 ILE cc_start: 0.9043 (tp) cc_final: 0.8791 (tp) REVERT: h 68 VAL cc_start: 0.9193 (m) cc_final: 0.8962 (p) REVERT: h 75 TYR cc_start: 0.7170 (t80) cc_final: 0.6832 (t80) REVERT: h 92 LYS cc_start: 0.8667 (tttm) cc_final: 0.8291 (tttm) REVERT: h 97 GLU cc_start: 0.8538 (pp20) cc_final: 0.7989 (pp20) REVERT: h 99 LYS cc_start: 0.8866 (ptmm) cc_final: 0.8548 (ptmt) REVERT: h 100 ASP cc_start: 0.7189 (p0) cc_final: 0.6195 (p0) REVERT: h 108 VAL cc_start: 0.8573 (t) cc_final: 0.8284 (t) REVERT: h 120 TYR cc_start: 0.7172 (m-80) cc_final: 0.6639 (m-10) REVERT: h 151 PHE cc_start: 0.8950 (t80) cc_final: 0.8455 (t80) REVERT: h 153 GLU cc_start: 0.7409 (pm20) cc_final: 0.6791 (pm20) REVERT: h 162 ASP cc_start: 0.8224 (m-30) cc_final: 0.7952 (m-30) REVERT: h 168 LEU cc_start: 0.8725 (mt) cc_final: 0.8428 (mt) REVERT: i 70 ILE cc_start: 0.8833 (mp) cc_final: 0.8425 (mm) REVERT: i 80 ASP cc_start: 0.8832 (t0) cc_final: 0.8216 (t0) REVERT: i 91 ASN cc_start: 0.9008 (p0) cc_final: 0.8657 (p0) REVERT: i 94 LEU cc_start: 0.8464 (tp) cc_final: 0.7984 (tp) REVERT: i 109 LEU cc_start: 0.8427 (tp) cc_final: 0.8004 (tp) REVERT: i 112 LEU cc_start: 0.8682 (mt) cc_final: 0.8253 (mt) REVERT: i 194 ASN cc_start: 0.8683 (m-40) cc_final: 0.7674 (m-40) REVERT: i 241 VAL cc_start: 0.8472 (t) cc_final: 0.8258 (t) REVERT: i 242 LEU cc_start: 0.6975 (mt) cc_final: 0.6589 (tp) REVERT: i 244 GLU cc_start: 0.6690 (tt0) cc_final: 0.6408 (tp30) REVERT: j 18 LYS cc_start: 0.8618 (tttt) cc_final: 0.8349 (tppt) REVERT: j 19 ASP cc_start: 0.8628 (m-30) cc_final: 0.8019 (m-30) REVERT: j 54 THR cc_start: 0.8489 (m) cc_final: 0.8221 (m) REVERT: j 61 THR cc_start: 0.9256 (p) cc_final: 0.9011 (p) REVERT: j 63 LEU cc_start: 0.8824 (mt) cc_final: 0.8612 (mt) REVERT: j 68 ARG cc_start: 0.7443 (tpt-90) cc_final: 0.7018 (tpt-90) REVERT: j 71 THR cc_start: 0.8948 (p) cc_final: 0.8453 (t) REVERT: j 78 GLU cc_start: 0.6537 (pm20) cc_final: 0.5345 (pm20) REVERT: j 89 GLN cc_start: 0.8442 (mm-40) cc_final: 0.7918 (mm-40) REVERT: j 105 VAL cc_start: 0.9539 (t) cc_final: 0.9163 (p) REVERT: j 129 CYS cc_start: 0.8053 (p) cc_final: 0.7586 (p) REVERT: j 137 ILE cc_start: 0.8712 (mt) cc_final: 0.8377 (mt) REVERT: j 143 SER cc_start: 0.8423 (p) cc_final: 0.6703 (p) REVERT: j 147 PHE cc_start: 0.7260 (m-80) cc_final: 0.6959 (m-80) REVERT: j 149 MET cc_start: 0.7864 (mmm) cc_final: 0.7355 (mmm) REVERT: j 151 GLU cc_start: 0.7894 (pt0) cc_final: 0.7218 (pt0) REVERT: j 158 LEU cc_start: 0.9088 (tp) cc_final: 0.8881 (tp) REVERT: j 161 GLU cc_start: 0.8922 (pm20) cc_final: 0.8586 (pm20) REVERT: j 173 ASN cc_start: 0.7953 (p0) cc_final: 0.7364 (p0) REVERT: k 2 ASP cc_start: 0.8695 (m-30) cc_final: 0.7988 (m-30) REVERT: k 4 ILE cc_start: 0.9137 (pt) cc_final: 0.8652 (mt) REVERT: k 46 PHE cc_start: 0.7591 (p90) cc_final: 0.7122 (p90) REVERT: k 52 ASP cc_start: 0.8425 (m-30) cc_final: 0.8220 (m-30) REVERT: k 53 THR cc_start: 0.8983 (p) cc_final: 0.7810 (p) REVERT: k 60 ILE cc_start: 0.9274 (mm) cc_final: 0.8663 (tt) REVERT: k 80 VAL cc_start: 0.9148 (t) cc_final: 0.8671 (t) REVERT: k 138 PHE cc_start: 0.8104 (m-80) cc_final: 0.7315 (m-10) REVERT: k 158 LEU cc_start: 0.8702 (pp) cc_final: 0.8479 (pp) REVERT: k 168 LEU cc_start: 0.8636 (mt) cc_final: 0.8413 (mt) REVERT: k 170 LYS cc_start: 0.8846 (mmmm) cc_final: 0.8536 (tppt) REVERT: k 176 PHE cc_start: 0.7494 (m-10) cc_final: 0.7160 (m-10) REVERT: l 128 GLN cc_start: 0.6741 (pp30) cc_final: 0.5856 (pp30) REVERT: l 129 PHE cc_start: 0.7963 (t80) cc_final: 0.7694 (t80) REVERT: l 130 TRP cc_start: 0.7841 (m100) cc_final: 0.7620 (m100) REVERT: l 134 LEU cc_start: 0.8113 (tp) cc_final: 0.7611 (tp) REVERT: l 236 ILE cc_start: 0.9174 (mm) cc_final: 0.8891 (mm) REVERT: l 241 HIS cc_start: 0.8494 (t70) cc_final: 0.7447 (t70) REVERT: l 258 ASP cc_start: 0.8770 (p0) cc_final: 0.8503 (p0) REVERT: l 272 PHE cc_start: 0.7850 (t80) cc_final: 0.7419 (t80) REVERT: l 273 TRP cc_start: 0.7387 (m-10) cc_final: 0.6970 (m-10) REVERT: l 282 PHE cc_start: 0.8227 (m-80) cc_final: 0.7677 (m-80) REVERT: m 13 TYR cc_start: 0.8264 (m-80) cc_final: 0.6394 (m-10) REVERT: m 20 ILE cc_start: 0.8897 (pt) cc_final: 0.8689 (pt) REVERT: m 86 ASP cc_start: 0.8763 (p0) cc_final: 0.8303 (p0) REVERT: m 106 TYR cc_start: 0.7437 (t80) cc_final: 0.7095 (t80) REVERT: m 143 GLN cc_start: 0.7363 (mm-40) cc_final: 0.7038 (mm-40) REVERT: m 161 GLN cc_start: 0.8019 (mm-40) cc_final: 0.6905 (mm-40) REVERT: m 162 VAL cc_start: 0.7993 (t) cc_final: 0.7632 (t) REVERT: m 201 GLU cc_start: 0.7735 (mt-10) cc_final: 0.7485 (mt-10) REVERT: m 203 HIS cc_start: 0.8629 (t70) cc_final: 0.8250 (t70) REVERT: n 36 GLN cc_start: 0.8185 (tp40) cc_final: 0.7959 (tp-100) REVERT: n 42 THR cc_start: 0.9298 (m) cc_final: 0.8873 (p) REVERT: n 45 ILE cc_start: 0.8266 (pt) cc_final: 0.8029 (pt) REVERT: n 55 ILE cc_start: 0.8209 (tt) cc_final: 0.7820 (tt) REVERT: n 59 ASN cc_start: 0.8490 (m110) cc_final: 0.7979 (p0) REVERT: n 75 LEU cc_start: 0.8973 (mt) cc_final: 0.8766 (mt) REVERT: n 81 ASN cc_start: 0.8114 (p0) cc_final: 0.6908 (t0) REVERT: n 82 THR cc_start: 0.8800 (m) cc_final: 0.8272 (m) REVERT: n 86 ILE cc_start: 0.8929 (mm) cc_final: 0.8275 (pt) REVERT: n 94 GLN cc_start: 0.9038 (mp-120) cc_final: 0.8695 (mm-40) REVERT: n 99 LEU cc_start: 0.9388 (mt) cc_final: 0.8632 (mt) REVERT: n 104 VAL cc_start: 0.9157 (t) cc_final: 0.8923 (p) REVERT: n 131 THR cc_start: 0.9370 (p) cc_final: 0.9061 (p) REVERT: n 134 TYR cc_start: 0.7702 (t80) cc_final: 0.7468 (t80) REVERT: n 135 GLN cc_start: 0.8706 (pt0) cc_final: 0.8194 (tm-30) REVERT: n 136 ARG cc_start: 0.8178 (mmm160) cc_final: 0.7410 (mmm160) REVERT: n 160 LEU cc_start: 0.8834 (tp) cc_final: 0.8517 (tp) REVERT: n 188 LEU cc_start: 0.8637 (mt) cc_final: 0.7451 (mt) REVERT: n 210 ILE cc_start: 0.8931 (mm) cc_final: 0.8555 (mm) REVERT: n 220 ARG cc_start: 0.7925 (mmm160) cc_final: 0.7606 (mmt180) REVERT: n 253 ASP cc_start: 0.7510 (p0) cc_final: 0.7270 (p0) REVERT: A 25 LEU cc_start: 0.8751 (mt) cc_final: 0.8483 (mt) REVERT: A 27 GLN cc_start: 0.8633 (tt0) cc_final: 0.8113 (tt0) REVERT: A 32 PHE cc_start: 0.8743 (m-80) cc_final: 0.8041 (m-80) REVERT: A 83 VAL cc_start: 0.9508 (t) cc_final: 0.9004 (p) REVERT: A 106 TYR cc_start: 0.8971 (t80) cc_final: 0.8612 (t80) REVERT: A 112 MET cc_start: 0.8822 (mmm) cc_final: 0.8317 (tpt) REVERT: A 117 LEU cc_start: 0.9462 (tp) cc_final: 0.9222 (tp) REVERT: A 133 TYR cc_start: 0.6020 (t80) cc_final: 0.4750 (t80) REVERT: A 156 LYS cc_start: 0.7878 (ptpp) cc_final: 0.7668 (pttm) REVERT: A 167 LYS cc_start: 0.8694 (ptpp) cc_final: 0.8119 (ptpp) REVERT: A 175 GLN cc_start: 0.7989 (tt0) cc_final: 0.7776 (tt0) REVERT: A 179 THR cc_start: 0.9034 (m) cc_final: 0.8759 (m) REVERT: A 196 GLU cc_start: 0.7246 (tp30) cc_final: 0.7004 (tp30) REVERT: A 204 GLU cc_start: 0.8795 (mp0) cc_final: 0.8264 (mp0) REVERT: A 210 MET cc_start: 0.8370 (tpp) cc_final: 0.8120 (tpp) REVERT: A 211 ILE cc_start: 0.8779 (mt) cc_final: 0.8371 (mt) REVERT: A 248 ILE cc_start: 0.8959 (mm) cc_final: 0.8691 (mm) REVERT: A 250 GLU cc_start: 0.7067 (tm-30) cc_final: 0.6625 (tm-30) REVERT: B 17 LYS cc_start: 0.8805 (pttm) cc_final: 0.8539 (pttt) REVERT: B 33 THR cc_start: 0.7482 (m) cc_final: 0.7184 (m) REVERT: B 40 THR cc_start: 0.8883 (p) cc_final: 0.8403 (p) REVERT: B 48 GLU cc_start: 0.7703 (pm20) cc_final: 0.7390 (pm20) REVERT: B 75 TYR cc_start: 0.8676 (p90) cc_final: 0.8176 (p90) REVERT: B 145 PHE cc_start: 0.8720 (m-80) cc_final: 0.8371 (m-80) REVERT: B 172 LYS cc_start: 0.9144 (mmmt) cc_final: 0.8530 (mmmt) REVERT: B 183 LEU cc_start: 0.8771 (tp) cc_final: 0.8444 (tp) REVERT: B 189 ILE cc_start: 0.9001 (tt) cc_final: 0.8667 (mm) REVERT: B 221 LEU cc_start: 0.8231 (mm) cc_final: 0.7998 (mm) REVERT: B 247 LEU cc_start: 0.7730 (tp) cc_final: 0.7476 (tp) REVERT: C 56 LEU cc_start: 0.8327 (mt) cc_final: 0.8121 (mt) REVERT: C 57 LEU cc_start: 0.8994 (tp) cc_final: 0.8747 (tp) REVERT: C 59 GLN cc_start: 0.8034 (tp40) cc_final: 0.6417 (tp-100) REVERT: C 68 LYS cc_start: 0.6001 (mtmt) cc_final: 0.5790 (mtmt) REVERT: C 102 TYR cc_start: 0.7314 (m-10) cc_final: 0.7001 (m-10) REVERT: C 105 ASP cc_start: 0.7118 (m-30) cc_final: 0.6747 (m-30) REVERT: C 124 GLN cc_start: 0.8120 (mm-40) cc_final: 0.7803 (mm-40) REVERT: C 179 ASP cc_start: 0.7580 (p0) cc_final: 0.7333 (p0) REVERT: C 183 ASP cc_start: 0.8690 (p0) cc_final: 0.8129 (t0) REVERT: C 191 GLU cc_start: 0.7146 (mm-30) cc_final: 0.6801 (mm-30) REVERT: C 213 PHE cc_start: 0.8015 (m-80) cc_final: 0.7583 (m-10) REVERT: C 235 ILE cc_start: 0.9268 (tp) cc_final: 0.8605 (tp) REVERT: D 19 GLN cc_start: 0.8884 (mm-40) cc_final: 0.8361 (mm110) REVERT: D 36 VAL cc_start: 0.9176 (m) cc_final: 0.8844 (p) REVERT: D 63 LYS cc_start: 0.7566 (mmmt) cc_final: 0.7120 (mmtm) REVERT: D 75 PHE cc_start: 0.7175 (p90) cc_final: 0.6804 (p90) REVERT: D 83 ARG cc_start: 0.8124 (ptp90) cc_final: 0.7527 (ptp-170) REVERT: D 94 GLN cc_start: 0.9143 (mm110) cc_final: 0.8744 (mm110) REVERT: D 96 HIS cc_start: 0.8519 (t-90) cc_final: 0.8083 (t70) REVERT: D 105 THR cc_start: 0.8416 (m) cc_final: 0.8182 (m) REVERT: D 118 GLN cc_start: 0.6928 (tm-30) cc_final: 0.6290 (tp40) REVERT: D 129 PHE cc_start: 0.7539 (m-10) cc_final: 0.7149 (m-10) REVERT: D 139 ASP cc_start: 0.8206 (t0) cc_final: 0.7900 (t0) REVERT: D 164 ILE cc_start: 0.9279 (pt) cc_final: 0.9070 (pt) REVERT: D 171 VAL cc_start: 0.8314 (t) cc_final: 0.7968 (p) REVERT: D 234 THR cc_start: 0.8698 (p) cc_final: 0.8413 (p) REVERT: E 50 VAL cc_start: 0.9070 (p) cc_final: 0.8756 (t) REVERT: E 93 ARG cc_start: 0.8872 (mmm-85) cc_final: 0.8562 (mtm180) REVERT: E 110 GLU cc_start: 0.7398 (tt0) cc_final: 0.6994 (tt0) REVERT: E 121 LEU cc_start: 0.8621 (mt) cc_final: 0.8352 (mt) REVERT: E 132 ARG cc_start: 0.6039 (mtt-85) cc_final: 0.5580 (mtt-85) REVERT: E 156 PHE cc_start: 0.8794 (m-80) cc_final: 0.7704 (m-80) REVERT: E 199 LEU cc_start: 0.9175 (tp) cc_final: 0.8730 (tp) REVERT: E 203 ILE cc_start: 0.9010 (mt) cc_final: 0.8467 (mt) REVERT: E 212 LEU cc_start: 0.8954 (tp) cc_final: 0.8476 (tp) REVERT: E 214 GLU cc_start: 0.7897 (pp20) cc_final: 0.6930 (pp20) REVERT: E 226 ASP cc_start: 0.7802 (p0) cc_final: 0.7157 (p0) REVERT: F 60 GLN cc_start: 0.8700 (tm-30) cc_final: 0.8426 (tm-30) REVERT: F 66 CYS cc_start: 0.8731 (t) cc_final: 0.8044 (t) REVERT: F 72 LEU cc_start: 0.8366 (pt) cc_final: 0.8165 (pt) REVERT: F 134 ILE cc_start: 0.8412 (tp) cc_final: 0.8068 (tp) REVERT: F 156 LEU cc_start: 0.8604 (mt) cc_final: 0.7583 (mt) REVERT: F 172 LEU cc_start: 0.9221 (mm) cc_final: 0.8883 (mm) REVERT: F 195 GLU cc_start: 0.8644 (pp20) cc_final: 0.7968 (tm-30) REVERT: G 9 ASP cc_start: 0.7706 (p0) cc_final: 0.7461 (p0) REVERT: G 29 LYS cc_start: 0.8655 (mtpt) cc_final: 0.8339 (ttmm) REVERT: G 60 VAL cc_start: 0.9295 (t) cc_final: 0.8071 (m) REVERT: G 63 LYS cc_start: 0.9261 (mmmm) cc_final: 0.8789 (mmmm) REVERT: G 68 GLN cc_start: 0.8696 (mt0) cc_final: 0.8302 (mp-120) REVERT: G 121 GLN cc_start: 0.7828 (tp40) cc_final: 0.7583 (tp40) REVERT: G 130 ARG cc_start: 0.8956 (ptm-80) cc_final: 0.8535 (ttp-110) REVERT: G 132 PHE cc_start: 0.8712 (m-10) cc_final: 0.8314 (m-10) REVERT: G 161 LYS cc_start: 0.7847 (tttt) cc_final: 0.7614 (tttt) REVERT: G 180 VAL cc_start: 0.8879 (t) cc_final: 0.8321 (t) REVERT: G 187 LEU cc_start: 0.8241 (tp) cc_final: 0.8018 (tp) REVERT: G 194 LYS cc_start: 0.9212 (mtmt) cc_final: 0.8964 (mtmm) REVERT: G 212 PHE cc_start: 0.7326 (p90) cc_final: 0.6260 (p90) REVERT: G 223 GLU cc_start: 0.8944 (pm20) cc_final: 0.8679 (pm20) REVERT: 1 23 LEU cc_start: 0.9024 (mp) cc_final: 0.8792 (mp) REVERT: 1 35 ILE cc_start: 0.7214 (mp) cc_final: 0.6807 (mp) REVERT: 1 81 THR cc_start: 0.9008 (m) cc_final: 0.8462 (p) REVERT: 1 92 LYS cc_start: 0.9571 (ptmm) cc_final: 0.9165 (ptmm) REVERT: 1 97 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7581 (mm-30) REVERT: 1 99 LYS cc_start: 0.8543 (mmmm) cc_final: 0.7733 (tttt) REVERT: 1 168 LEU cc_start: 0.9136 (mt) cc_final: 0.8817 (mt) REVERT: 1 170 GLN cc_start: 0.8327 (tp-100) cc_final: 0.7891 (mm-40) REVERT: 1 193 GLU cc_start: 0.7215 (tm-30) cc_final: 0.6973 (tm-30) REVERT: 2 91 ASN cc_start: 0.9194 (p0) cc_final: 0.8775 (p0) REVERT: 2 93 GLU cc_start: 0.7989 (tp30) cc_final: 0.7596 (tp30) REVERT: 2 116 LEU cc_start: 0.9346 (mm) cc_final: 0.9041 (mm) REVERT: 2 120 GLN cc_start: 0.8848 (mm110) cc_final: 0.8364 (tp-100) REVERT: 2 126 TYR cc_start: 0.7944 (m-10) cc_final: 0.7228 (m-10) REVERT: 2 164 MET cc_start: 0.8781 (tpt) cc_final: 0.8421 (tpt) REVERT: 2 168 GLU cc_start: 0.8394 (mt-10) cc_final: 0.8044 (mt-10) REVERT: 2 183 LEU cc_start: 0.9220 (tp) cc_final: 0.9002 (tp) REVERT: 2 207 MET cc_start: 0.5389 (ttt) cc_final: 0.4989 (ttt) REVERT: 2 208 GLU cc_start: 0.6819 (mt-10) cc_final: 0.6492 (mt-10) REVERT: 2 215 TYR cc_start: 0.8347 (t80) cc_final: 0.8093 (t80) REVERT: 2 244 GLU cc_start: 0.8047 (tp30) cc_final: 0.7383 (tp30) REVERT: 3 11 ILE cc_start: 0.7888 (pt) cc_final: 0.7539 (pt) REVERT: 3 46 TYR cc_start: 0.8383 (m-80) cc_final: 0.7743 (m-10) REVERT: 3 74 TYR cc_start: 0.8325 (t80) cc_final: 0.8045 (t80) REVERT: 3 83 GLU cc_start: 0.9121 (tp30) cc_final: 0.8889 (tp30) REVERT: 3 96 TYR cc_start: 0.7859 (t80) cc_final: 0.7292 (t80) REVERT: 3 167 ILE cc_start: 0.8735 (tt) cc_final: 0.8509 (tt) REVERT: 3 169 GLN cc_start: 0.8067 (pt0) cc_final: 0.7816 (pt0) REVERT: 3 180 LEU cc_start: 0.8646 (mt) cc_final: 0.8192 (mt) REVERT: 3 181 SER cc_start: 0.8046 (t) cc_final: 0.6994 (p) REVERT: 3 201 LYS cc_start: 0.7718 (tttt) cc_final: 0.7263 (tttt) REVERT: 3 204 GLN cc_start: 0.7861 (mm110) cc_final: 0.7600 (mp10) REVERT: 4 14 ILE cc_start: 0.7768 (tp) cc_final: 0.7254 (tp) REVERT: 4 23 ARG cc_start: 0.8830 (tpp-160) cc_final: 0.8596 (tpp80) REVERT: 4 42 THR cc_start: 0.8477 (p) cc_final: 0.8172 (p) REVERT: 4 73 TYR cc_start: 0.7627 (t80) cc_final: 0.6502 (t80) REVERT: 4 85 ARG cc_start: 0.8929 (ttp80) cc_final: 0.8471 (ttp80) REVERT: 4 99 GLN cc_start: 0.7895 (tt0) cc_final: 0.6010 (tt0) REVERT: 4 112 ASN cc_start: 0.8007 (m-40) cc_final: 0.7560 (p0) REVERT: 4 116 LEU cc_start: 0.8007 (tp) cc_final: 0.7785 (tp) REVERT: 4 120 ASP cc_start: 0.9025 (p0) cc_final: 0.8486 (p0) REVERT: 4 146 HIS cc_start: 0.6576 (t-90) cc_final: 0.6209 (t70) REVERT: 4 149 ARG cc_start: 0.7018 (ptm160) cc_final: 0.6679 (ptm160) REVERT: 4 151 ASP cc_start: 0.6720 (m-30) cc_final: 0.6302 (m-30) REVERT: 4 169 GLU cc_start: 0.7130 (tm-30) cc_final: 0.6722 (tm-30) REVERT: 4 174 MET cc_start: 0.7604 (ttt) cc_final: 0.7317 (ttt) REVERT: 5 79 LEU cc_start: 0.8588 (pt) cc_final: 0.8301 (pt) REVERT: 5 81 PHE cc_start: 0.7467 (p90) cc_final: 0.7241 (p90) REVERT: 5 108 LYS cc_start: 0.8509 (mmtp) cc_final: 0.8218 (mmtp) REVERT: 5 126 ASP cc_start: 0.8845 (m-30) cc_final: 0.8041 (m-30) REVERT: 5 129 PHE cc_start: 0.8494 (t80) cc_final: 0.7251 (t80) REVERT: 5 130 TRP cc_start: 0.9017 (m100) cc_final: 0.8008 (m100) REVERT: 5 136 SER cc_start: 0.9677 (p) cc_final: 0.9475 (p) REVERT: 5 181 ARG cc_start: 0.7626 (tpp80) cc_final: 0.7401 (tpp80) REVERT: 5 201 ILE cc_start: 0.8512 (mm) cc_final: 0.8216 (mm) REVERT: 5 219 TYR cc_start: 0.8982 (t80) cc_final: 0.8770 (t80) REVERT: 5 222 ASP cc_start: 0.8245 (m-30) cc_final: 0.7639 (p0) REVERT: 5 261 ILE cc_start: 0.7993 (mt) cc_final: 0.7430 (mt) REVERT: 5 265 ASN cc_start: 0.8501 (t0) cc_final: 0.8213 (t0) REVERT: 5 272 PHE cc_start: 0.8211 (t80) cc_final: 0.7995 (t80) REVERT: 5 284 ASN cc_start: 0.7539 (t0) cc_final: 0.5822 (t0) REVERT: 6 43 ILE cc_start: 0.8733 (mt) cc_final: 0.8465 (mt) REVERT: 6 47 TYR cc_start: 0.7878 (t80) cc_final: 0.7375 (t80) REVERT: 6 60 MET cc_start: 0.7640 (ttm) cc_final: 0.7318 (ttm) REVERT: 6 85 PHE cc_start: 0.8998 (m-10) cc_final: 0.8646 (m-80) REVERT: 6 164 PHE cc_start: 0.8786 (m-80) cc_final: 0.8534 (m-80) REVERT: 6 186 GLU cc_start: 0.8693 (pm20) cc_final: 0.7771 (pm20) REVERT: 6 196 PHE cc_start: 0.8210 (m-80) cc_final: 0.7922 (m-80) REVERT: 6 214 ILE cc_start: 0.8754 (mp) cc_final: 0.8543 (mp) REVERT: 6 218 ASP cc_start: 0.8785 (m-30) cc_final: 0.7249 (t0) REVERT: 7 51 ASN cc_start: 0.7643 (m-40) cc_final: 0.7081 (m-40) REVERT: 7 59 ASN cc_start: 0.7878 (p0) cc_final: 0.7393 (p0) REVERT: 7 74 ARG cc_start: 0.7953 (mtp180) cc_final: 0.7391 (mtp180) REVERT: 7 90 ILE cc_start: 0.9148 (mp) cc_final: 0.8621 (mp) REVERT: 7 127 GLU cc_start: 0.8156 (mm-30) cc_final: 0.7643 (mm-30) REVERT: 7 154 SER cc_start: 0.9100 (m) cc_final: 0.8703 (p) REVERT: 7 174 THR cc_start: 0.8831 (p) cc_final: 0.8599 (p) REVERT: 7 185 ASN cc_start: 0.8748 (t0) cc_final: 0.7927 (t0) REVERT: 7 189 ARG cc_start: 0.8299 (mmm-85) cc_final: 0.7620 (mmm-85) REVERT: 7 212 ASN cc_start: 0.7845 (m110) cc_final: 0.7615 (m110) REVERT: 7 224 SER cc_start: 0.8627 (m) cc_final: 0.8140 (m) REVERT: 7 225 SER cc_start: 0.8353 (m) cc_final: 0.8116 (m) REVERT: 7 253 ASP cc_start: 0.6884 (p0) cc_final: 0.6578 (p0) REVERT: 7 259 LYS cc_start: 0.8119 (mmmm) cc_final: 0.7635 (pttt) REVERT: W 1 MET cc_start: 0.4528 (pmm) cc_final: 0.3933 (ptm) REVERT: W 30 ILE cc_start: 0.8557 (pt) cc_final: 0.8191 (pt) REVERT: W 111 VAL cc_start: 0.6168 (t) cc_final: 0.5394 (m) REVERT: W 113 PHE cc_start: 0.5411 (m-10) cc_final: 0.5044 (m-10) REVERT: W 126 ILE cc_start: 0.9185 (mt) cc_final: 0.7820 (mt) REVERT: W 179 ARG cc_start: 0.5536 (mpp-170) cc_final: 0.5227 (mpp80) REVERT: V 35 LEU cc_start: 0.8798 (mp) cc_final: 0.8544 (mp) REVERT: V 39 LYS cc_start: 0.9108 (tttm) cc_final: 0.8156 (tppp) REVERT: V 47 MET cc_start: 0.7244 (ttt) cc_final: 0.6864 (ttt) REVERT: V 48 GLU cc_start: 0.7564 (mt-10) cc_final: 0.7018 (mt-10) REVERT: V 73 GLN cc_start: 0.8393 (pp30) cc_final: 0.8080 (pp30) REVERT: V 84 ASP cc_start: 0.4728 (t70) cc_final: 0.3821 (t0) REVERT: V 88 GLN cc_start: 0.8514 (pt0) cc_final: 0.7647 (pp30) REVERT: V 93 ASP cc_start: 0.8113 (m-30) cc_final: 0.7722 (m-30) REVERT: V 130 GLU cc_start: 0.8052 (tp30) cc_final: 0.7026 (tp30) REVERT: V 154 ASP cc_start: 0.6102 (p0) cc_final: 0.5829 (p0) REVERT: V 203 TYR cc_start: 0.8508 (m-80) cc_final: 0.7919 (m-80) REVERT: V 231 GLU cc_start: 0.7270 (pp20) cc_final: 0.6131 (pm20) REVERT: V 253 LYS cc_start: 0.9192 (mmmt) cc_final: 0.8827 (mmtp) REVERT: V 280 LEU cc_start: 0.8826 (tt) cc_final: 0.8600 (tt) REVERT: T 74 ASN cc_start: 0.7966 (t0) cc_final: 0.7570 (t0) REVERT: T 118 ASN cc_start: 0.8599 (p0) cc_final: 0.8315 (p0) REVERT: T 199 PHE cc_start: 0.4822 (m-80) cc_final: 0.4107 (m-80) REVERT: T 200 LEU cc_start: 0.7186 (mt) cc_final: 0.6585 (tp) REVERT: T 260 ILE cc_start: 0.9158 (tt) cc_final: 0.8914 (tt) REVERT: T 262 LYS cc_start: 0.9275 (mttp) cc_final: 0.8850 (tttt) REVERT: T 264 MET cc_start: 0.8420 (ptt) cc_final: 0.7595 (ptt) REVERT: T 266 TYR cc_start: 0.8329 (m-80) cc_final: 0.7250 (m-80) REVERT: Y 29 LEU cc_start: 0.8466 (pp) cc_final: 0.8234 (pp) REVERT: Y 64 TRP cc_start: 0.5151 (t-100) cc_final: 0.4547 (t-100) REVERT: Y 70 ASP cc_start: 0.6583 (t0) cc_final: 0.6120 (t0) REVERT: Z 10 GLN cc_start: 0.1284 (tm-30) cc_final: 0.0383 (tp40) REVERT: Z 146 PHE cc_start: 0.5668 (p90) cc_final: 0.5466 (p90) REVERT: Z 430 LEU cc_start: 0.6773 (tp) cc_final: 0.5990 (pt) REVERT: Z 501 LYS cc_start: 0.4287 (mmmm) cc_final: 0.3667 (ptpt) REVERT: Z 575 MET cc_start: 0.3630 (mmt) cc_final: 0.3327 (mmm) REVERT: Z 724 GLU cc_start: 0.6270 (pp20) cc_final: 0.5796 (pp20) REVERT: Z 756 MET cc_start: 0.7015 (mtm) cc_final: 0.3988 (mmp) REVERT: Z 790 MET cc_start: 0.5855 (pmm) cc_final: 0.5587 (pmm) REVERT: Z 792 VAL cc_start: 0.2967 (p) cc_final: 0.1266 (t) REVERT: N 107 GLU cc_start: 0.7289 (mp0) cc_final: 0.7004 (mm-30) REVERT: N 257 ILE cc_start: 0.8957 (mm) cc_final: 0.8707 (mm) REVERT: N 268 GLN cc_start: 0.7677 (mp10) cc_final: 0.7217 (mp10) REVERT: N 334 VAL cc_start: 0.9250 (t) cc_final: 0.8357 (t) REVERT: N 338 PHE cc_start: 0.8151 (m-10) cc_final: 0.7942 (m-10) REVERT: N 340 HIS cc_start: 0.7918 (m170) cc_final: 0.7398 (m170) REVERT: N 349 ILE cc_start: 0.8300 (pt) cc_final: 0.8094 (pt) REVERT: N 386 MET cc_start: 0.7536 (tpp) cc_final: 0.7137 (mmm) REVERT: N 408 LEU cc_start: 0.8637 (tp) cc_final: 0.8091 (tp) REVERT: N 444 HIS cc_start: 0.7570 (t70) cc_final: 0.6935 (t70) REVERT: N 476 THR cc_start: 0.7737 (p) cc_final: 0.6620 (p) REVERT: N 485 MET cc_start: 0.8049 (ttm) cc_final: 0.7341 (mmt) REVERT: N 489 MET cc_start: 0.7743 (mmp) cc_final: 0.7493 (mmm) REVERT: N 498 ILE cc_start: 0.7904 (mt) cc_final: 0.7485 (mt) REVERT: N 509 GLN cc_start: 0.8384 (mp10) cc_final: 0.8048 (mp10) REVERT: N 524 ILE cc_start: 0.8333 (mt) cc_final: 0.8085 (mt) REVERT: N 546 LEU cc_start: 0.9156 (mm) cc_final: 0.8859 (mm) REVERT: N 548 ARG cc_start: 0.8686 (mtm180) cc_final: 0.8194 (ptm160) REVERT: N 593 PHE cc_start: 0.7524 (m-80) cc_final: 0.7256 (m-80) REVERT: N 600 THR cc_start: 0.7738 (m) cc_final: 0.7496 (m) REVERT: N 601 THR cc_start: 0.8481 (p) cc_final: 0.8222 (p) REVERT: N 613 HIS cc_start: 0.7375 (m-70) cc_final: 0.7105 (m-70) REVERT: N 623 PHE cc_start: 0.8841 (m-80) cc_final: 0.8561 (m-80) REVERT: N 627 ILE cc_start: 0.9423 (mt) cc_final: 0.9183 (mt) REVERT: N 638 ILE cc_start: 0.7921 (mt) cc_final: 0.7524 (mt) REVERT: N 642 ASP cc_start: 0.6711 (m-30) cc_final: 0.6477 (m-30) REVERT: N 662 MET cc_start: 0.6851 (ptm) cc_final: 0.6344 (ptm) REVERT: N 675 VAL cc_start: 0.8856 (t) cc_final: 0.8300 (t) REVERT: N 736 PHE cc_start: 0.8927 (t80) cc_final: 0.8711 (t80) REVERT: N 739 PHE cc_start: 0.7736 (p90) cc_final: 0.7313 (p90) REVERT: N 768 ILE cc_start: 0.7515 (tp) cc_final: 0.6962 (tp) REVERT: N 773 MET cc_start: 0.6170 (tpp) cc_final: 0.5519 (tpp) REVERT: N 868 VAL cc_start: 0.4177 (t) cc_final: 0.3836 (t) REVERT: N 875 LEU cc_start: 0.8313 (tp) cc_final: 0.7992 (mm) REVERT: N 884 PHE cc_start: 0.7175 (m-10) cc_final: 0.6709 (m-10) REVERT: N 907 ASP cc_start: 0.5759 (t0) cc_final: 0.5492 (t0) REVERT: S 59 ASP cc_start: 0.1603 (t0) cc_final: 0.1306 (t70) REVERT: S 134 ILE cc_start: 0.5360 (mm) cc_final: 0.4633 (mm) REVERT: S 136 CYS cc_start: 0.8523 (m) cc_final: 0.7997 (m) REVERT: S 207 ASN cc_start: 0.7842 (m-40) cc_final: 0.7635 (m-40) REVERT: S 240 ASP cc_start: 0.5849 (t0) cc_final: 0.5496 (t0) REVERT: S 276 LEU cc_start: 0.9368 (mt) cc_final: 0.9051 (mt) REVERT: S 315 LYS cc_start: 0.8713 (mttm) cc_final: 0.8203 (mttm) REVERT: S 359 LYS cc_start: 0.8292 (mmpt) cc_final: 0.7632 (mmmt) REVERT: S 367 TYR cc_start: 0.8715 (m-10) cc_final: 0.7654 (m-10) REVERT: S 460 VAL cc_start: 0.9192 (t) cc_final: 0.8706 (t) REVERT: S 469 ASN cc_start: 0.8175 (m-40) cc_final: 0.7544 (m110) REVERT: P 1 MET cc_start: 0.2925 (mmt) cc_final: 0.1992 (mmt) REVERT: P 143 LEU cc_start: 0.8541 (mt) cc_final: 0.8276 (mt) REVERT: P 171 MET cc_start: 0.8788 (ppp) cc_final: 0.8274 (ppp) REVERT: P 179 PHE cc_start: 0.7216 (m-80) cc_final: 0.6919 (m-80) REVERT: P 225 VAL cc_start: 0.9275 (t) cc_final: 0.9071 (t) REVERT: P 234 TYR cc_start: 0.7982 (m-80) cc_final: 0.7507 (m-80) REVERT: P 265 VAL cc_start: 0.9182 (m) cc_final: 0.8748 (p) REVERT: P 376 THR cc_start: 0.8740 (p) cc_final: 0.8021 (p) REVERT: P 379 TYR cc_start: 0.8051 (m-80) cc_final: 0.7329 (m-80) REVERT: P 413 ASN cc_start: 0.8653 (m-40) cc_final: 0.8021 (m-40) REVERT: Q 68 MET cc_start: 0.4924 (ttm) cc_final: 0.4572 (ttm) REVERT: Q 86 MET cc_start: 0.4773 (mmm) cc_final: 0.3949 (ppp) REVERT: Q 230 LYS cc_start: 0.8381 (mmmm) cc_final: 0.7864 (mmmm) REVERT: Q 233 LYS cc_start: 0.8226 (mmtt) cc_final: 0.7872 (mppt) REVERT: Q 264 TYR cc_start: 0.6578 (m-80) cc_final: 0.5885 (m-80) REVERT: Q 311 LEU cc_start: 0.7945 (mp) cc_final: 0.7589 (mp) REVERT: Q 377 LEU cc_start: 0.8633 (mt) cc_final: 0.8381 (mt) REVERT: Q 382 LEU cc_start: 0.9082 (mm) cc_final: 0.8790 (mm) REVERT: Q 390 LEU cc_start: 0.7070 (tp) cc_final: 0.6024 (tp) REVERT: Q 399 VAL cc_start: 0.8076 (t) cc_final: 0.7855 (t) REVERT: Q 413 LEU cc_start: 0.9092 (mt) cc_final: 0.8795 (mp) REVERT: R 84 LYS cc_start: 0.4733 (mttt) cc_final: 0.4475 (mttt) REVERT: R 149 ASN cc_start: 0.8029 (m-40) cc_final: 0.5705 (m-40) REVERT: R 224 PHE cc_start: 0.7043 (m-80) cc_final: 0.6404 (m-80) REVERT: R 244 THR cc_start: 0.7899 (p) cc_final: 0.7658 (p) REVERT: R 308 LEU cc_start: 0.8467 (tp) cc_final: 0.8171 (tp) REVERT: R 328 PHE cc_start: 0.6870 (t80) cc_final: 0.6563 (t80) REVERT: R 382 ASP cc_start: 0.8471 (t0) cc_final: 0.7371 (p0) REVERT: U 1 MET cc_start: 0.6285 (tpp) cc_final: 0.5684 (tpp) REVERT: U 6 GLU cc_start: 0.5783 (tt0) cc_final: 0.4613 (tt0) REVERT: U 19 LEU cc_start: 0.8927 (tp) cc_final: 0.8716 (tp) REVERT: U 28 LYS cc_start: 0.8558 (pttm) cc_final: 0.8258 (ptmt) REVERT: U 37 ILE cc_start: 0.8983 (mt) cc_final: 0.8604 (mt) REVERT: U 46 ILE cc_start: 0.8333 (mm) cc_final: 0.8094 (mm) REVERT: U 70 HIS cc_start: 0.7393 (m-70) cc_final: 0.6773 (m-70) REVERT: U 76 MET cc_start: 0.6966 (tpt) cc_final: 0.6522 (tmm) REVERT: U 90 ILE cc_start: 0.8424 (pt) cc_final: 0.8014 (pt) REVERT: U 92 TRP cc_start: 0.8383 (p-90) cc_final: 0.7600 (p-90) REVERT: U 93 TYR cc_start: 0.7346 (p90) cc_final: 0.6762 (p90) REVERT: U 112 LYS cc_start: 0.7928 (pttt) cc_final: 0.7431 (pttp) REVERT: U 160 THR cc_start: 0.7267 (m) cc_final: 0.6998 (m) REVERT: U 167 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7084 (mt-10) REVERT: U 172 GLU cc_start: 0.8408 (pt0) cc_final: 0.8073 (pt0) REVERT: U 173 HIS cc_start: 0.8096 (t70) cc_final: 0.7807 (t-90) REVERT: U 204 LEU cc_start: 0.8463 (tp) cc_final: 0.8243 (tp) REVERT: U 229 LEU cc_start: 0.8220 (tp) cc_final: 0.7662 (tp) REVERT: U 232 VAL cc_start: 0.9030 (t) cc_final: 0.8763 (t) REVERT: U 233 PHE cc_start: 0.7533 (m-80) cc_final: 0.6216 (m-80) REVERT: U 272 GLU cc_start: 0.7206 (tt0) cc_final: 0.6857 (tt0) REVERT: U 274 MET cc_start: 0.7617 (ttm) cc_final: 0.7147 (ttm) REVERT: U 277 TYR cc_start: 0.8431 (m-80) cc_final: 0.8200 (m-80) REVERT: O 121 ASP cc_start: 0.7367 (m-30) cc_final: 0.7062 (t0) REVERT: O 149 LEU cc_start: 0.7937 (mp) cc_final: 0.7025 (mp) REVERT: O 171 PHE cc_start: 0.7118 (t80) cc_final: 0.6693 (t80) REVERT: O 188 PHE cc_start: 0.7863 (t80) cc_final: 0.7184 (t80) REVERT: O 195 TYR cc_start: 0.6530 (t80) cc_final: 0.6240 (t80) REVERT: O 198 THR cc_start: 0.8572 (p) cc_final: 0.8372 (p) REVERT: O 258 LEU cc_start: 0.7404 (mt) cc_final: 0.6861 (mt) REVERT: O 291 ILE cc_start: 0.8625 (tt) cc_final: 0.8000 (tt) REVERT: O 294 MET cc_start: 0.6948 (mtt) cc_final: 0.6060 (mtt) REVERT: O 326 HIS cc_start: 0.7488 (m170) cc_final: 0.7105 (m90) REVERT: O 332 ILE cc_start: 0.8876 (tp) cc_final: 0.8352 (tp) REVERT: O 351 SER cc_start: 0.8292 (m) cc_final: 0.7995 (p) REVERT: O 353 VAL cc_start: 0.8078 (t) cc_final: 0.7823 (t) REVERT: O 390 SER cc_start: 0.7686 (p) cc_final: 0.7374 (p) REVERT: H 85 MET cc_start: 0.7830 (tmm) cc_final: 0.6930 (tmm) REVERT: H 147 ILE cc_start: 0.8559 (mm) cc_final: 0.8077 (tp) REVERT: H 168 ILE cc_start: 0.9188 (mm) cc_final: 0.8970 (mm) REVERT: H 185 LEU cc_start: 0.9143 (tt) cc_final: 0.8908 (tt) REVERT: H 254 THR cc_start: 0.8067 (p) cc_final: 0.7594 (p) REVERT: H 271 PHE cc_start: 0.7792 (t80) cc_final: 0.7356 (t80) REVERT: H 293 GLU cc_start: 0.7631 (mm-30) cc_final: 0.6862 (mm-30) REVERT: H 306 ILE cc_start: 0.8500 (mt) cc_final: 0.8235 (mt) REVERT: H 365 LEU cc_start: 0.8628 (mt) cc_final: 0.8306 (mt) REVERT: I 111 GLU cc_start: 0.7049 (pt0) cc_final: 0.6525 (pt0) REVERT: I 115 ASP cc_start: 0.8245 (p0) cc_final: 0.8001 (p0) REVERT: I 119 ILE cc_start: 0.8836 (mp) cc_final: 0.8282 (mp) REVERT: I 133 LEU cc_start: 0.7648 (mt) cc_final: 0.7337 (mt) REVERT: I 208 TYR cc_start: 0.6906 (m-80) cc_final: 0.5875 (m-80) REVERT: I 336 PRO cc_start: 0.8652 (Cg_endo) cc_final: 0.8443 (Cg_exo) REVERT: I 344 ILE cc_start: 0.6732 (pt) cc_final: 0.6413 (pt) REVERT: I 369 MET cc_start: 0.7217 (tpt) cc_final: 0.6977 (tpp) REVERT: I 378 GLU cc_start: 0.6288 (mp0) cc_final: 0.5243 (mp0) REVERT: I 430 GLU cc_start: 0.7357 (tm-30) cc_final: 0.6368 (tm-30) REVERT: K 71 GLU cc_start: 0.7799 (mt-10) cc_final: 0.6972 (mt-10) REVERT: K 72 GLN cc_start: 0.8625 (tt0) cc_final: 0.8231 (tt0) REVERT: K 76 LYS cc_start: 0.7913 (mttt) cc_final: 0.7603 (tttp) REVERT: K 99 PHE cc_start: 0.8837 (t80) cc_final: 0.7758 (t80) REVERT: K 210 LEU cc_start: 0.8610 (tp) cc_final: 0.8283 (tp) REVERT: K 211 LEU cc_start: 0.8937 (mp) cc_final: 0.8648 (mt) REVERT: K 223 VAL cc_start: 0.8638 (t) cc_final: 0.8210 (t) REVERT: K 235 ILE cc_start: 0.8002 (mt) cc_final: 0.7760 (mt) REVERT: K 306 PHE cc_start: 0.7591 (t80) cc_final: 0.6553 (t80) REVERT: K 316 MET cc_start: 0.7426 (ttm) cc_final: 0.7015 (ttp) REVERT: K 318 THR cc_start: 0.9099 (t) cc_final: 0.8436 (m) REVERT: K 338 ILE cc_start: 0.9361 (mp) cc_final: 0.9084 (mm) REVERT: K 347 ARG cc_start: 0.7537 (mtm-85) cc_final: 0.7306 (mtm-85) REVERT: L 80 ASN cc_start: 0.8417 (m-40) cc_final: 0.7736 (m110) REVERT: L 98 LEU cc_start: 0.8201 (tp) cc_final: 0.7922 (tp) REVERT: L 139 LYS cc_start: 0.8794 (mmtp) cc_final: 0.8466 (mmmm) REVERT: L 140 LEU cc_start: 0.8416 (mt) cc_final: 0.8018 (mt) REVERT: L 153 LEU cc_start: 0.8912 (mm) cc_final: 0.8667 (mm) REVERT: L 221 TYR cc_start: 0.8802 (p90) cc_final: 0.8401 (p90) REVERT: L 226 THR cc_start: 0.9637 (p) cc_final: 0.9216 (t) REVERT: L 228 LYS cc_start: 0.9280 (mtmm) cc_final: 0.8727 (mtmm) REVERT: L 243 PHE cc_start: 0.6205 (m-80) cc_final: 0.5170 (m-80) REVERT: L 267 PHE cc_start: 0.8705 (m-10) cc_final: 0.8199 (m-80) REVERT: L 302 GLN cc_start: 0.8166 (tp40) cc_final: 0.7897 (mm-40) REVERT: L 309 LEU cc_start: 0.8453 (mt) cc_final: 0.8088 (mt) REVERT: L 324 ILE cc_start: 0.7072 (tp) cc_final: 0.6640 (tp) REVERT: L 325 MET cc_start: 0.6431 (ttm) cc_final: 0.5481 (ttm) REVERT: L 339 ARG cc_start: 0.8811 (ptt90) cc_final: 0.8590 (ppt170) REVERT: L 349 ILE cc_start: 0.9508 (mp) cc_final: 0.9287 (mp) REVERT: L 354 GLU cc_start: 0.6205 (mt-10) cc_final: 0.5989 (mt-10) REVERT: L 361 PHE cc_start: 0.6697 (t80) cc_final: 0.6158 (t80) REVERT: L 365 THR cc_start: 0.8352 (p) cc_final: 0.7640 (p) REVERT: L 390 ASP cc_start: 0.8236 (p0) cc_final: 0.7848 (p0) REVERT: L 394 CYS cc_start: 0.7727 (t) cc_final: 0.7321 (t) REVERT: L 435 GLN cc_start: 0.8736 (pp30) cc_final: 0.8533 (pp30) REVERT: M 60 GLU cc_start: 0.7596 (tm-30) cc_final: 0.7199 (tm-30) REVERT: M 65 ASN cc_start: 0.7642 (m-40) cc_final: 0.7345 (t0) REVERT: M 72 ASN cc_start: 0.7516 (m110) cc_final: 0.6971 (m110) REVERT: M 126 THR cc_start: 0.9381 (t) cc_final: 0.9171 (m) REVERT: M 156 LEU cc_start: 0.7157 (mm) cc_final: 0.6917 (mm) REVERT: M 188 LYS cc_start: 0.8066 (ttpp) cc_final: 0.7506 (tttm) REVERT: M 189 GLN cc_start: 0.8891 (mp10) cc_final: 0.8530 (mp10) REVERT: M 192 GLU cc_start: 0.8373 (mt-10) cc_final: 0.8056 (mt-10) REVERT: M 235 CYS cc_start: 0.7998 (m) cc_final: 0.7771 (m) REVERT: M 244 LEU cc_start: 0.8181 (mp) cc_final: 0.7429 (mp) REVERT: M 263 VAL cc_start: 0.9422 (t) cc_final: 0.8963 (p) REVERT: M 267 PHE cc_start: 0.8778 (m-80) cc_final: 0.8560 (m-80) REVERT: M 271 LYS cc_start: 0.8726 (tppt) cc_final: 0.8511 (tptt) REVERT: M 310 ASN cc_start: 0.8242 (m-40) cc_final: 0.7863 (m-40) REVERT: M 396 VAL cc_start: 0.9539 (t) cc_final: 0.9040 (t) REVERT: M 419 ILE cc_start: 0.6917 (mt) cc_final: 0.6665 (mt) REVERT: J 28 GLN cc_start: 0.8004 (tm-30) cc_final: 0.7645 (tm-30) REVERT: J 64 LEU cc_start: 0.8827 (mm) cc_final: 0.8246 (mt) REVERT: J 115 LEU cc_start: 0.6835 (pt) cc_final: 0.6497 (pt) REVERT: J 121 MET cc_start: 0.6890 (mmp) cc_final: 0.6575 (mmm) REVERT: J 157 ILE cc_start: 0.8145 (mt) cc_final: 0.7793 (mm) REVERT: J 195 LYS cc_start: 0.8161 (mtpt) cc_final: 0.7847 (ttmt) REVERT: J 328 LEU cc_start: 0.9391 (tp) cc_final: 0.8944 (mt) outliers start: 4 outliers final: 2 residues processed: 4839 average time/residue: 0.9579 time to fit residues: 8108.5414 Evaluate side-chains 4138 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 4136 time to evaluate : 8.027 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 1236 optimal weight: 3.9990 chunk 814 optimal weight: 10.0000 chunk 1311 optimal weight: 1.9990 chunk 800 optimal weight: 9.9990 chunk 622 optimal weight: 5.9990 chunk 911 optimal weight: 20.0000 chunk 1375 optimal weight: 1.9990 chunk 1266 optimal weight: 4.9990 chunk 1095 optimal weight: 1.9990 chunk 113 optimal weight: 10.0000 chunk 846 optimal weight: 1.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- 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 ** a 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 143 ASN ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 96 GLN ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 233 GLN ** d 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 188 HIS f 41 ASN ** g 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 95 HIS ** i 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 72 ASN k 61 GLN k 65 GLN l 266 HIS m 16 ASN m 37 ASN ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 95 HIS n 155 ASN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 147 HIS ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 72 ASN 3 169 GLN ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 37 GLN 4 147 HIS 5 160 ASN 5 241 HIS ** 5 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 57 ASN 7 212 ASN ** 7 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 38 GLN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 184 ASN ** V 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 274 GLN ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 301 ASN T 38 ASN ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 255 GLN X 38 ASN ** X 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 11 GLN ** Z 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 874 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 300 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 361 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 772 GLN S 122 ASN S 172 ASN ** S 191 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 317 HIS S 472 HIS ** P 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 289 ASN P 349 ASN ** P 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 247 HIS R 314 ASN R 325 HIS R 391 ASN U 116 ASN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 256 ASN O 107 GLN ** H 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 311 ASN ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** L 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 393 ASN ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 ASN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6868 moved from start: 0.8456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.095 112340 Z= 0.275 Angle : 0.748 14.555 151827 Z= 0.395 Chirality : 0.047 0.287 17220 Planarity : 0.005 0.116 19584 Dihedral : 6.639 89.510 15373 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 21.85 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.66 % Favored : 95.17 % Rotamer: Outliers : 0.02 % Allowed : 0.44 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.72 (0.07), residues: 13924 helix: 0.32 (0.06), residues: 6735 sheet: -0.41 (0.11), residues: 1831 loop : -1.46 (0.08), residues: 5358 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.076 0.003 TRP S 54 HIS 0.020 0.001 HIS P 337 PHE 0.045 0.002 PHE T 220 TYR 0.056 0.002 TYR j 74 ARG 0.028 0.001 ARG H 178 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27848 Ramachandran restraints generated. 13924 Oldfield, 0 Emsley, 13924 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4785 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 4783 time to evaluate : 9.025 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: a 53 VAL cc_start: 0.8899 (p) cc_final: 0.8677 (p) REVERT: a 61 ASP cc_start: 0.7114 (t0) cc_final: 0.6896 (t70) REVERT: a 64 LEU cc_start: 0.7821 (tt) cc_final: 0.7616 (tt) REVERT: a 105 ARG cc_start: 0.8370 (tpt90) cc_final: 0.7908 (tpt90) REVERT: a 150 LEU cc_start: 0.8578 (mt) cc_final: 0.8282 (mt) REVERT: b 37 ILE cc_start: 0.6947 (tp) cc_final: 0.6464 (tp) REVERT: b 66 LEU cc_start: 0.7552 (pt) cc_final: 0.7223 (pt) REVERT: b 70 ASP cc_start: 0.7243 (m-30) cc_final: 0.6830 (t70) REVERT: b 116 LYS cc_start: 0.8301 (ttpt) cc_final: 0.8067 (ttpt) REVERT: b 117 ILE cc_start: 0.9094 (mt) cc_final: 0.8805 (mt) REVERT: b 134 LEU cc_start: 0.8023 (mt) cc_final: 0.7681 (mt) REVERT: b 185 LEU cc_start: 0.8418 (tp) cc_final: 0.8008 (tp) REVERT: b 186 GLU cc_start: 0.5786 (tm-30) cc_final: 0.5536 (tm-30) REVERT: b 187 ASP cc_start: 0.6485 (m-30) cc_final: 0.5557 (m-30) REVERT: c 46 LEU cc_start: 0.8070 (mt) cc_final: 0.7781 (mt) REVERT: c 86 ILE cc_start: 0.8180 (pt) cc_final: 0.7966 (pt) REVERT: c 92 ARG cc_start: 0.8723 (ttm110) cc_final: 0.8249 (ptp-170) REVERT: c 113 ARG cc_start: 0.8007 (ttm-80) cc_final: 0.7681 (tpp80) REVERT: c 144 TYR cc_start: 0.7852 (m-10) cc_final: 0.7576 (m-10) REVERT: c 192 LEU cc_start: 0.8567 (tt) cc_final: 0.7873 (tt) REVERT: c 234 GLU cc_start: 0.7699 (pm20) cc_final: 0.7413 (pm20) REVERT: d 43 VAL cc_start: 0.7812 (t) cc_final: 0.7556 (t) REVERT: d 71 VAL cc_start: 0.7180 (m) cc_final: 0.6842 (m) REVERT: d 86 ILE cc_start: 0.8329 (mp) cc_final: 0.8024 (mp) REVERT: d 101 GLU cc_start: 0.6757 (tt0) cc_final: 0.6246 (tt0) REVERT: d 119 ARG cc_start: 0.7221 (ttp-110) cc_final: 0.6856 (ttp-170) REVERT: d 149 GLN cc_start: 0.7035 (mp10) cc_final: 0.6743 (mp10) REVERT: e 13 SER cc_start: 0.7122 (m) cc_final: 0.6894 (m) REVERT: e 87 SER cc_start: 0.8089 (p) cc_final: 0.7422 (p) REVERT: e 93 ARG cc_start: 0.8842 (mmt90) cc_final: 0.7854 (mmt90) REVERT: e 114 GLN cc_start: 0.6893 (tt0) cc_final: 0.6220 (tt0) REVERT: e 118 ASP cc_start: 0.7903 (m-30) cc_final: 0.7448 (m-30) REVERT: e 148 ASP cc_start: 0.8551 (p0) cc_final: 0.7776 (p0) REVERT: e 213 ASP cc_start: 0.7425 (p0) cc_final: 0.7086 (p0) REVERT: e 233 ASN cc_start: 0.9142 (t0) cc_final: 0.8326 (t0) REVERT: f 19 LEU cc_start: 0.6864 (tt) cc_final: 0.5793 (mm) REVERT: f 88 LEU cc_start: 0.8476 (tp) cc_final: 0.8250 (tp) REVERT: f 90 GLN cc_start: 0.8094 (mm-40) cc_final: 0.7736 (mm110) REVERT: f 91 GLN cc_start: 0.8359 (mp10) cc_final: 0.8069 (mp10) REVERT: f 126 ARG cc_start: 0.5412 (ptp-110) cc_final: 0.5065 (ptp-110) REVERT: f 132 LEU cc_start: 0.6803 (mt) cc_final: 0.6438 (mt) REVERT: f 172 LEU cc_start: 0.8303 (mt) cc_final: 0.8036 (mt) REVERT: g 107 ILE cc_start: 0.7671 (mm) cc_final: 0.6966 (tp) REVERT: h 16 THR cc_start: 0.9110 (p) cc_final: 0.8558 (t) REVERT: h 50 ILE cc_start: 0.8614 (mp) cc_final: 0.8066 (mp) REVERT: h 64 ILE cc_start: 0.9034 (tp) cc_final: 0.8759 (tp) REVERT: h 75 TYR cc_start: 0.7082 (t80) cc_final: 0.6801 (t80) REVERT: h 97 GLU cc_start: 0.8421 (pp20) cc_final: 0.7913 (pp20) REVERT: h 99 LYS cc_start: 0.8812 (ptmm) cc_final: 0.8389 (ptmt) REVERT: h 100 ASP cc_start: 0.7288 (p0) cc_final: 0.6105 (p0) REVERT: h 108 VAL cc_start: 0.8553 (t) cc_final: 0.8287 (t) REVERT: h 120 TYR cc_start: 0.7154 (m-80) cc_final: 0.6643 (m-10) REVERT: h 153 GLU cc_start: 0.6997 (pm20) cc_final: 0.6463 (pm20) REVERT: h 168 LEU cc_start: 0.8701 (mt) cc_final: 0.8446 (mt) REVERT: h 187 LEU cc_start: 0.8789 (mt) cc_final: 0.8524 (mt) REVERT: i 70 ILE cc_start: 0.8803 (mp) cc_final: 0.8318 (mm) REVERT: i 80 ASP cc_start: 0.8832 (t0) cc_final: 0.8221 (t0) REVERT: i 94 LEU cc_start: 0.8476 (tp) cc_final: 0.7917 (tp) REVERT: i 109 LEU cc_start: 0.8572 (tp) cc_final: 0.8108 (tp) REVERT: i 112 LEU cc_start: 0.8632 (mt) cc_final: 0.8235 (mt) REVERT: j 16 THR cc_start: 0.8356 (m) cc_final: 0.7641 (t) REVERT: j 54 THR cc_start: 0.8299 (m) cc_final: 0.8045 (m) REVERT: j 61 THR cc_start: 0.9296 (p) cc_final: 0.9070 (p) REVERT: j 66 MET cc_start: 0.8186 (tmm) cc_final: 0.7741 (tmm) REVERT: j 67 PHE cc_start: 0.7991 (m-80) cc_final: 0.7269 (m-80) REVERT: j 68 ARG cc_start: 0.7529 (tpt-90) cc_final: 0.7306 (tpt-90) REVERT: j 71 THR cc_start: 0.9062 (p) cc_final: 0.8478 (t) REVERT: j 75 LYS cc_start: 0.8186 (mtmm) cc_final: 0.7887 (mtmm) REVERT: j 89 GLN cc_start: 0.8634 (mm-40) cc_final: 0.7972 (mm-40) REVERT: j 93 SER cc_start: 0.9400 (p) cc_final: 0.9182 (p) REVERT: j 105 VAL cc_start: 0.9561 (t) cc_final: 0.9178 (p) REVERT: j 137 ILE cc_start: 0.8738 (mt) cc_final: 0.8464 (mt) REVERT: j 143 SER cc_start: 0.8482 (p) cc_final: 0.6713 (p) REVERT: j 147 PHE cc_start: 0.7307 (m-80) cc_final: 0.6805 (m-80) REVERT: j 149 MET cc_start: 0.7889 (mmm) cc_final: 0.7448 (mmm) REVERT: j 151 GLU cc_start: 0.7430 (pt0) cc_final: 0.7061 (pt0) REVERT: j 158 LEU cc_start: 0.8885 (tp) cc_final: 0.8478 (tp) REVERT: j 163 LEU cc_start: 0.8770 (tp) cc_final: 0.8539 (tp) REVERT: k 2 ASP cc_start: 0.8118 (m-30) cc_final: 0.7754 (m-30) REVERT: k 46 PHE cc_start: 0.7590 (p90) cc_final: 0.7225 (p90) REVERT: k 53 THR cc_start: 0.9041 (p) cc_final: 0.7887 (p) REVERT: k 60 ILE cc_start: 0.9240 (mm) cc_final: 0.8702 (tt) REVERT: k 80 VAL cc_start: 0.8955 (t) cc_final: 0.8641 (t) REVERT: k 138 PHE cc_start: 0.8290 (m-80) cc_final: 0.7478 (m-10) REVERT: k 152 MET cc_start: 0.7640 (mmm) cc_final: 0.7347 (mmm) REVERT: k 158 LEU cc_start: 0.8722 (pp) cc_final: 0.8459 (pp) REVERT: k 168 LEU cc_start: 0.8757 (mt) cc_final: 0.8547 (mt) REVERT: k 170 LYS cc_start: 0.8844 (mmmm) cc_final: 0.8500 (tppt) REVERT: k 176 PHE cc_start: 0.7480 (m-10) cc_final: 0.7157 (m-10) REVERT: l 87 ILE cc_start: 0.7368 (mt) cc_final: 0.7107 (mt) REVERT: l 132 THR cc_start: 0.9091 (p) cc_final: 0.8489 (p) REVERT: l 134 LEU cc_start: 0.8074 (tp) cc_final: 0.7627 (tp) REVERT: l 236 ILE cc_start: 0.9188 (mm) cc_final: 0.8921 (mm) REVERT: l 258 ASP cc_start: 0.8786 (p0) cc_final: 0.8563 (p0) REVERT: l 272 PHE cc_start: 0.7700 (t80) cc_final: 0.7345 (t80) REVERT: l 273 TRP cc_start: 0.7345 (m-10) cc_final: 0.7144 (m-10) REVERT: l 282 PHE cc_start: 0.8219 (m-80) cc_final: 0.7820 (m-80) REVERT: m 13 TYR cc_start: 0.8358 (m-80) cc_final: 0.7317 (m-80) REVERT: m 36 ARG cc_start: 0.8422 (ttm170) cc_final: 0.8106 (ttt-90) REVERT: m 44 ASN cc_start: 0.7756 (m-40) cc_final: 0.7106 (m-40) REVERT: m 76 PHE cc_start: 0.7923 (t80) cc_final: 0.7636 (t80) REVERT: m 86 ASP cc_start: 0.8730 (p0) cc_final: 0.8291 (p0) REVERT: m 143 GLN cc_start: 0.7597 (mm-40) cc_final: 0.7244 (mm-40) REVERT: m 161 GLN cc_start: 0.8032 (mm-40) cc_final: 0.7017 (mm-40) REVERT: m 162 VAL cc_start: 0.7832 (t) cc_final: 0.7545 (t) REVERT: m 201 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7453 (mt-10) REVERT: m 203 HIS cc_start: 0.8711 (t70) cc_final: 0.8410 (t70) REVERT: n 42 THR cc_start: 0.9314 (m) cc_final: 0.8950 (p) REVERT: n 45 ILE cc_start: 0.8387 (pt) cc_final: 0.8152 (pt) REVERT: n 55 ILE cc_start: 0.8194 (tt) cc_final: 0.7880 (tt) REVERT: n 59 ASN cc_start: 0.8331 (m110) cc_final: 0.7773 (p0) REVERT: n 75 LEU cc_start: 0.8982 (mt) cc_final: 0.8726 (mt) REVERT: n 82 THR cc_start: 0.8799 (m) cc_final: 0.8406 (m) REVERT: n 86 ILE cc_start: 0.8971 (mm) cc_final: 0.8283 (pt) REVERT: n 94 GLN cc_start: 0.9010 (mp-120) cc_final: 0.8664 (mm-40) REVERT: n 99 LEU cc_start: 0.9419 (mt) cc_final: 0.8724 (mt) REVERT: n 104 VAL cc_start: 0.9147 (t) cc_final: 0.8902 (p) REVERT: n 131 THR cc_start: 0.9408 (p) cc_final: 0.9110 (p) REVERT: n 135 GLN cc_start: 0.8655 (pt0) cc_final: 0.8147 (tm-30) REVERT: n 160 LEU cc_start: 0.8927 (tp) cc_final: 0.8658 (tp) REVERT: n 188 LEU cc_start: 0.8735 (mt) cc_final: 0.7447 (mt) REVERT: n 210 ILE cc_start: 0.9001 (mm) cc_final: 0.8551 (mm) REVERT: n 220 ARG cc_start: 0.7927 (mmm160) cc_final: 0.7492 (mmt180) REVERT: n 225 SER cc_start: 0.9055 (p) cc_final: 0.8819 (p) REVERT: A 13 ASP cc_start: 0.7861 (p0) cc_final: 0.7597 (p0) REVERT: A 14 ARG cc_start: 0.8262 (tpp80) cc_final: 0.8006 (tpp-160) REVERT: A 32 PHE cc_start: 0.8727 (m-80) cc_final: 0.8076 (m-80) REVERT: A 41 ASN cc_start: 0.8823 (m110) cc_final: 0.8602 (m110) REVERT: A 83 VAL cc_start: 0.9439 (t) cc_final: 0.9059 (p) REVERT: A 106 TYR cc_start: 0.9061 (t80) cc_final: 0.7776 (t80) REVERT: A 112 MET cc_start: 0.8909 (mmm) cc_final: 0.8383 (tpt) REVERT: A 117 LEU cc_start: 0.9508 (tp) cc_final: 0.9182 (tp) REVERT: A 156 LYS cc_start: 0.7930 (ptpp) cc_final: 0.7730 (ptpp) REVERT: A 167 LYS cc_start: 0.8730 (ptpp) cc_final: 0.8242 (ptpp) REVERT: A 169 THR cc_start: 0.9335 (t) cc_final: 0.8688 (t) REVERT: A 179 THR cc_start: 0.9118 (m) cc_final: 0.8711 (m) REVERT: A 204 GLU cc_start: 0.8688 (mp0) cc_final: 0.8127 (mp0) REVERT: A 211 ILE cc_start: 0.8975 (mt) cc_final: 0.8430 (mm) REVERT: A 248 ILE cc_start: 0.9022 (mm) cc_final: 0.8718 (mm) REVERT: A 250 GLU cc_start: 0.7045 (tm-30) cc_final: 0.6682 (tm-30) REVERT: B 17 LYS cc_start: 0.8817 (pttm) cc_final: 0.8538 (pttt) REVERT: B 33 THR cc_start: 0.7584 (m) cc_final: 0.7311 (m) REVERT: B 40 THR cc_start: 0.8831 (p) cc_final: 0.8326 (p) REVERT: B 63 LYS cc_start: 0.9204 (mmmm) cc_final: 0.8928 (mmtm) REVERT: B 75 TYR cc_start: 0.8681 (p90) cc_final: 0.7706 (p90) REVERT: B 97 TYR cc_start: 0.7952 (t80) cc_final: 0.7295 (t80) REVERT: B 123 GLN cc_start: 0.8434 (tp-100) cc_final: 0.8231 (tp-100) REVERT: B 145 PHE cc_start: 0.8699 (m-80) cc_final: 0.8339 (m-80) REVERT: B 160 LYS cc_start: 0.7379 (ptmm) cc_final: 0.6581 (ttpt) REVERT: B 172 LYS cc_start: 0.8909 (mmmt) cc_final: 0.7932 (mmmt) REVERT: B 189 ILE cc_start: 0.9026 (tt) cc_final: 0.8727 (mm) REVERT: B 221 LEU cc_start: 0.8376 (mm) cc_final: 0.8156 (mm) REVERT: B 247 LEU cc_start: 0.7701 (tp) cc_final: 0.7437 (tp) REVERT: C 38 ILE cc_start: 0.9215 (mt) cc_final: 0.8893 (mm) REVERT: C 46 LEU cc_start: 0.9049 (mt) cc_final: 0.8755 (mt) REVERT: C 56 LEU cc_start: 0.8462 (mt) cc_final: 0.7808 (mt) REVERT: C 59 GLN cc_start: 0.8023 (tp40) cc_final: 0.6606 (tp-100) REVERT: C 96 GLN cc_start: 0.9230 (mm-40) cc_final: 0.8958 (mm-40) REVERT: C 105 ASP cc_start: 0.7289 (m-30) cc_final: 0.6785 (m-30) REVERT: C 106 ILE cc_start: 0.9361 (tp) cc_final: 0.9155 (tp) REVERT: C 124 GLN cc_start: 0.7992 (mm-40) cc_final: 0.7783 (mm-40) REVERT: C 134 SER cc_start: 0.8690 (m) cc_final: 0.8201 (p) REVERT: C 140 TYR cc_start: 0.8484 (t80) cc_final: 0.7569 (t80) REVERT: C 179 ASP cc_start: 0.7916 (p0) cc_final: 0.7339 (p0) REVERT: C 183 ASP cc_start: 0.8735 (p0) cc_final: 0.8143 (t0) REVERT: C 192 LEU cc_start: 0.9143 (pp) cc_final: 0.8926 (pp) REVERT: C 235 ILE cc_start: 0.9273 (tp) cc_final: 0.8658 (tp) REVERT: D 36 VAL cc_start: 0.9150 (m) cc_final: 0.8839 (p) REVERT: D 75 PHE cc_start: 0.7182 (p90) cc_final: 0.6938 (p90) REVERT: D 96 HIS cc_start: 0.8437 (t-90) cc_final: 0.8162 (t70) REVERT: D 105 THR cc_start: 0.8330 (m) cc_final: 0.8123 (m) REVERT: D 118 GLN cc_start: 0.6920 (tm-30) cc_final: 0.6378 (tp40) REVERT: D 120 TYR cc_start: 0.7358 (m-80) cc_final: 0.7117 (m-80) REVERT: D 139 ASP cc_start: 0.8294 (t0) cc_final: 0.7896 (t0) REVERT: D 171 VAL cc_start: 0.8299 (t) cc_final: 0.7975 (p) REVERT: D 234 THR cc_start: 0.8688 (p) cc_final: 0.8478 (p) REVERT: E 9 ASP cc_start: 0.7390 (p0) cc_final: 0.7145 (p0) REVERT: E 50 VAL cc_start: 0.9183 (p) cc_final: 0.8676 (t) REVERT: E 110 GLU cc_start: 0.7325 (tt0) cc_final: 0.6984 (tt0) REVERT: E 119 LEU cc_start: 0.9525 (tp) cc_final: 0.9312 (tp) REVERT: E 132 ARG cc_start: 0.6137 (mtt-85) cc_final: 0.5615 (mtt-85) REVERT: E 156 PHE cc_start: 0.8670 (m-80) cc_final: 0.7879 (m-80) REVERT: E 199 LEU cc_start: 0.9159 (tp) cc_final: 0.8688 (tp) REVERT: E 203 ILE cc_start: 0.8986 (mt) cc_final: 0.8336 (mt) REVERT: E 212 LEU cc_start: 0.9182 (tp) cc_final: 0.8959 (tp) REVERT: E 214 GLU cc_start: 0.8399 (pp20) cc_final: 0.7920 (pp20) REVERT: E 216 ASN cc_start: 0.8706 (p0) cc_final: 0.8292 (m-40) REVERT: E 226 ASP cc_start: 0.7553 (p0) cc_final: 0.6838 (p0) REVERT: E 233 ASN cc_start: 0.9321 (m-40) cc_final: 0.8927 (m-40) REVERT: F 66 CYS cc_start: 0.8678 (t) cc_final: 0.7773 (t) REVERT: F 69 HIS cc_start: 0.8951 (p90) cc_final: 0.8395 (p90) REVERT: F 103 LEU cc_start: 0.9215 (tp) cc_final: 0.8891 (tp) REVERT: F 156 LEU cc_start: 0.8587 (mt) cc_final: 0.7482 (mt) REVERT: F 170 THR cc_start: 0.8697 (t) cc_final: 0.5575 (p) REVERT: F 172 LEU cc_start: 0.9373 (mm) cc_final: 0.8809 (mm) REVERT: F 173 GLU cc_start: 0.7848 (mm-30) cc_final: 0.7453 (mm-30) REVERT: F 194 VAL cc_start: 0.8764 (t) cc_final: 0.8513 (t) REVERT: F 195 GLU cc_start: 0.8715 (pp20) cc_final: 0.7985 (tm-30) REVERT: G 29 LYS cc_start: 0.8763 (mtpt) cc_final: 0.8346 (ttmm) REVERT: G 58 LEU cc_start: 0.7392 (mp) cc_final: 0.6748 (mp) REVERT: G 60 VAL cc_start: 0.9239 (t) cc_final: 0.8079 (m) REVERT: G 63 LYS cc_start: 0.9238 (mmmm) cc_final: 0.8846 (mmmm) REVERT: G 68 GLN cc_start: 0.8845 (mt0) cc_final: 0.8251 (mp-120) REVERT: G 101 LYS cc_start: 0.8872 (tppt) cc_final: 0.8078 (tppt) REVERT: G 121 GLN cc_start: 0.7889 (tp40) cc_final: 0.7681 (tp40) REVERT: G 132 PHE cc_start: 0.8654 (m-10) cc_final: 0.8207 (m-10) REVERT: G 180 VAL cc_start: 0.8924 (t) cc_final: 0.8599 (t) REVERT: G 194 LYS cc_start: 0.9205 (mtmt) cc_final: 0.8799 (mtmt) REVERT: G 212 PHE cc_start: 0.7396 (p90) cc_final: 0.6345 (p90) REVERT: G 223 GLU cc_start: 0.8854 (pm20) cc_final: 0.8627 (pm20) REVERT: G 231 VAL cc_start: 0.9094 (m) cc_final: 0.8580 (p) REVERT: 1 35 ILE cc_start: 0.7298 (mp) cc_final: 0.6738 (mp) REVERT: 1 64 ILE cc_start: 0.9475 (mt) cc_final: 0.9253 (mt) REVERT: 1 81 THR cc_start: 0.9054 (m) cc_final: 0.8481 (p) REVERT: 1 92 LYS cc_start: 0.9551 (ptmm) cc_final: 0.9256 (ptmm) REVERT: 1 99 LYS cc_start: 0.8606 (mmmm) cc_final: 0.7937 (tttp) REVERT: 1 111 TYR cc_start: 0.8802 (t80) cc_final: 0.8585 (t80) REVERT: 1 155 MET cc_start: 0.8346 (mmm) cc_final: 0.7813 (mmm) REVERT: 1 168 LEU cc_start: 0.9112 (mt) cc_final: 0.8716 (mt) REVERT: 1 170 GLN cc_start: 0.8349 (tp-100) cc_final: 0.7941 (mm-40) REVERT: 1 193 GLU cc_start: 0.7421 (tm-30) cc_final: 0.7149 (tm-30) REVERT: 2 65 ARG cc_start: 0.8624 (ttp-110) cc_final: 0.8414 (ttp-110) REVERT: 2 91 ASN cc_start: 0.9252 (p0) cc_final: 0.8801 (p0) REVERT: 2 93 GLU cc_start: 0.8064 (tp30) cc_final: 0.7296 (tp30) REVERT: 2 114 GLN cc_start: 0.7894 (tt0) cc_final: 0.7044 (tt0) REVERT: 2 116 LEU cc_start: 0.9237 (mm) cc_final: 0.8940 (mm) REVERT: 2 120 GLN cc_start: 0.8728 (mm110) cc_final: 0.8337 (tp-100) REVERT: 2 126 TYR cc_start: 0.8063 (m-10) cc_final: 0.7248 (m-10) REVERT: 2 207 MET cc_start: 0.5322 (ttt) cc_final: 0.5082 (ttt) REVERT: 2 208 GLU cc_start: 0.6788 (mt-10) cc_final: 0.6557 (mt-10) REVERT: 2 244 GLU cc_start: 0.7764 (tp30) cc_final: 0.7232 (tp30) REVERT: 3 11 ILE cc_start: 0.7622 (pt) cc_final: 0.7336 (pt) REVERT: 3 34 LEU cc_start: 0.8870 (tp) cc_final: 0.8613 (tp) REVERT: 3 42 LYS cc_start: 0.9226 (mptt) cc_final: 0.9017 (mmtt) REVERT: 3 46 TYR cc_start: 0.8367 (m-80) cc_final: 0.7884 (m-10) REVERT: 3 83 GLU cc_start: 0.8946 (tp30) cc_final: 0.8715 (tp30) REVERT: 3 90 LEU cc_start: 0.9079 (tt) cc_final: 0.8829 (tt) REVERT: 3 96 TYR cc_start: 0.7818 (t80) cc_final: 0.7310 (t80) REVERT: 3 169 GLN cc_start: 0.8161 (pt0) cc_final: 0.7869 (pt0) REVERT: 3 172 LEU cc_start: 0.8691 (mt) cc_final: 0.8446 (mt) REVERT: 3 180 LEU cc_start: 0.8650 (mt) cc_final: 0.8253 (mt) REVERT: 3 181 SER cc_start: 0.7881 (t) cc_final: 0.6971 (p) REVERT: 3 183 TRP cc_start: 0.7383 (m-10) cc_final: 0.7134 (m-10) REVERT: 3 201 LYS cc_start: 0.7909 (tttt) cc_final: 0.7356 (tttt) REVERT: 4 14 ILE cc_start: 0.7693 (tp) cc_final: 0.7274 (tp) REVERT: 4 23 ARG cc_start: 0.8829 (tpp-160) cc_final: 0.8584 (tpp80) REVERT: 4 42 THR cc_start: 0.8432 (p) cc_final: 0.8113 (p) REVERT: 4 85 ARG cc_start: 0.8948 (ttp80) cc_final: 0.8503 (ttp80) REVERT: 4 99 GLN cc_start: 0.7937 (tt0) cc_final: 0.6069 (tt0) REVERT: 4 112 ASN cc_start: 0.8034 (m-40) cc_final: 0.7545 (p0) REVERT: 4 116 LEU cc_start: 0.8073 (tp) cc_final: 0.7802 (tp) REVERT: 4 120 ASP cc_start: 0.9024 (p0) cc_final: 0.8518 (p0) REVERT: 4 146 HIS cc_start: 0.6541 (t-90) cc_final: 0.6315 (t70) REVERT: 4 149 ARG cc_start: 0.6815 (ptm160) cc_final: 0.6408 (ptm160) REVERT: 4 151 ASP cc_start: 0.6717 (m-30) cc_final: 0.6475 (m-30) REVERT: 4 161 LEU cc_start: 0.9029 (tp) cc_final: 0.8817 (tp) REVERT: 4 169 GLU cc_start: 0.7324 (tm-30) cc_final: 0.7032 (tm-30) REVERT: 4 174 MET cc_start: 0.7144 (ttt) cc_final: 0.6895 (ttt) REVERT: 5 79 LEU cc_start: 0.8642 (pt) cc_final: 0.8281 (pt) REVERT: 5 81 PHE cc_start: 0.7443 (p90) cc_final: 0.7203 (p90) REVERT: 5 108 LYS cc_start: 0.8403 (mmtp) cc_final: 0.7775 (mmtt) REVERT: 5 126 ASP cc_start: 0.8778 (m-30) cc_final: 0.7972 (m-30) REVERT: 5 129 PHE cc_start: 0.8638 (t80) cc_final: 0.7390 (t80) REVERT: 5 130 TRP cc_start: 0.8985 (m100) cc_final: 0.7828 (m100) REVERT: 5 149 ILE cc_start: 0.9268 (tp) cc_final: 0.9025 (tp) REVERT: 5 201 ILE cc_start: 0.8536 (mm) cc_final: 0.8224 (mm) REVERT: 5 215 LEU cc_start: 0.8534 (tp) cc_final: 0.8332 (tp) REVERT: 5 219 TYR cc_start: 0.9015 (t80) cc_final: 0.8773 (t80) REVERT: 5 222 ASP cc_start: 0.8066 (m-30) cc_final: 0.7622 (p0) REVERT: 5 223 LEU cc_start: 0.8396 (tp) cc_final: 0.8164 (tp) REVERT: 5 260 TRP cc_start: 0.7094 (p-90) cc_final: 0.6868 (p-90) REVERT: 5 261 ILE cc_start: 0.8061 (mt) cc_final: 0.7569 (mt) REVERT: 5 265 ASN cc_start: 0.8302 (t0) cc_final: 0.7950 (t0) REVERT: 5 272 PHE cc_start: 0.8414 (t80) cc_final: 0.8043 (t80) REVERT: 5 284 ASN cc_start: 0.7734 (t0) cc_final: 0.6248 (t0) REVERT: 6 43 ILE cc_start: 0.8664 (mt) cc_final: 0.8359 (mt) REVERT: 6 47 TYR cc_start: 0.7961 (t80) cc_final: 0.7347 (t80) REVERT: 6 60 MET cc_start: 0.7692 (ttm) cc_final: 0.7441 (ttm) REVERT: 6 85 PHE cc_start: 0.9027 (m-10) cc_final: 0.8517 (m-80) REVERT: 6 88 ASN cc_start: 0.8736 (p0) cc_final: 0.7601 (p0) REVERT: 6 164 PHE cc_start: 0.8802 (m-80) cc_final: 0.8518 (m-80) REVERT: 6 186 GLU cc_start: 0.8704 (pm20) cc_final: 0.7890 (pm20) REVERT: 6 200 THR cc_start: 0.8447 (m) cc_final: 0.8039 (m) REVERT: 6 212 ILE cc_start: 0.8786 (tp) cc_final: 0.8539 (tp) REVERT: 6 214 ILE cc_start: 0.8872 (mp) cc_final: 0.8291 (mp) REVERT: 6 218 ASP cc_start: 0.8674 (m-30) cc_final: 0.7242 (t0) REVERT: 7 51 ASN cc_start: 0.7576 (m-40) cc_final: 0.7051 (m-40) REVERT: 7 59 ASN cc_start: 0.7917 (p0) cc_final: 0.7287 (p0) REVERT: 7 67 LEU cc_start: 0.9446 (mt) cc_final: 0.9157 (mt) REVERT: 7 74 ARG cc_start: 0.7966 (mtp180) cc_final: 0.7409 (mtp180) REVERT: 7 90 ILE cc_start: 0.9244 (mp) cc_final: 0.8653 (mp) REVERT: 7 109 TYR cc_start: 0.8841 (m-10) cc_final: 0.8553 (m-10) REVERT: 7 127 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7556 (mm-30) REVERT: 7 154 SER cc_start: 0.9160 (m) cc_final: 0.8731 (p) REVERT: 7 183 MET cc_start: 0.7300 (mtt) cc_final: 0.6993 (mtt) REVERT: 7 185 ASN cc_start: 0.8665 (t0) cc_final: 0.8103 (t0) REVERT: 7 189 ARG cc_start: 0.8295 (mmm-85) cc_final: 0.7489 (mmm-85) REVERT: 7 210 ILE cc_start: 0.9207 (mm) cc_final: 0.8910 (mm) REVERT: 7 224 SER cc_start: 0.8582 (m) cc_final: 0.8034 (m) REVERT: 7 253 ASP cc_start: 0.7023 (p0) cc_final: 0.6643 (p0) REVERT: 7 254 PHE cc_start: 0.8156 (p90) cc_final: 0.7746 (p90) REVERT: 7 259 LYS cc_start: 0.8204 (mmmm) cc_final: 0.7657 (pttt) REVERT: W 1 MET cc_start: 0.4404 (pmm) cc_final: 0.4033 (ptm) REVERT: W 30 ILE cc_start: 0.8463 (pt) cc_final: 0.8176 (pt) REVERT: W 113 PHE cc_start: 0.5433 (m-10) cc_final: 0.5112 (m-10) REVERT: W 126 ILE cc_start: 0.9245 (mt) cc_final: 0.8196 (mt) REVERT: W 179 ARG cc_start: 0.5966 (mpp-170) cc_final: 0.5531 (mpp80) REVERT: V 29 ILE cc_start: 0.8927 (mt) cc_final: 0.8723 (mt) REVERT: V 35 LEU cc_start: 0.8786 (mp) cc_final: 0.8454 (mp) REVERT: V 39 LYS cc_start: 0.8852 (tttm) cc_final: 0.8277 (tppp) REVERT: V 47 MET cc_start: 0.7218 (ttt) cc_final: 0.6855 (ttt) REVERT: V 48 GLU cc_start: 0.7371 (mt-10) cc_final: 0.7000 (mt-10) REVERT: V 84 ASP cc_start: 0.4533 (t70) cc_final: 0.3707 (t0) REVERT: V 85 ASP cc_start: 0.7258 (p0) cc_final: 0.6814 (p0) REVERT: V 88 GLN cc_start: 0.8504 (pt0) cc_final: 0.7667 (pp30) REVERT: V 93 ASP cc_start: 0.8025 (m-30) cc_final: 0.7782 (m-30) REVERT: V 130 GLU cc_start: 0.8135 (tp30) cc_final: 0.7094 (tp30) REVERT: V 154 ASP cc_start: 0.6629 (p0) cc_final: 0.6231 (p0) REVERT: V 203 TYR cc_start: 0.8580 (m-80) cc_final: 0.7868 (m-80) REVERT: V 288 LEU cc_start: 0.8694 (tp) cc_final: 0.8435 (tt) REVERT: T 74 ASN cc_start: 0.7978 (t0) cc_final: 0.7637 (t0) REVERT: T 260 ILE cc_start: 0.9092 (tt) cc_final: 0.8746 (tt) REVERT: T 264 MET cc_start: 0.8207 (ptt) cc_final: 0.7442 (ptt) REVERT: T 266 TYR cc_start: 0.8384 (m-80) cc_final: 0.8102 (m-80) REVERT: Y 70 ASP cc_start: 0.6527 (t0) cc_final: 0.6159 (t0) REVERT: Z 10 GLN cc_start: 0.1914 (tm-30) cc_final: 0.1200 (tp40) REVERT: Z 146 PHE cc_start: 0.5483 (p90) cc_final: 0.5162 (p90) REVERT: Z 232 LYS cc_start: 0.5776 (pttt) cc_final: 0.5452 (mttt) REVERT: Z 288 LEU cc_start: 0.3827 (mt) cc_final: 0.3605 (tt) REVERT: Z 306 MET cc_start: -0.0069 (mpp) cc_final: -0.0328 (mpp) REVERT: Z 430 LEU cc_start: 0.6827 (tp) cc_final: 0.6139 (pt) REVERT: Z 501 LYS cc_start: 0.4591 (mmmm) cc_final: 0.3850 (ptpt) REVERT: Z 575 MET cc_start: 0.3805 (mmt) cc_final: 0.3504 (mmm) REVERT: Z 724 GLU cc_start: 0.6132 (pp20) cc_final: 0.5760 (pp20) REVERT: Z 756 MET cc_start: 0.7054 (mtm) cc_final: 0.4141 (mmp) REVERT: N 75 TYR cc_start: 0.6633 (m-10) cc_final: 0.6334 (m-10) REVERT: N 257 ILE cc_start: 0.8933 (mm) cc_final: 0.8630 (mm) REVERT: N 293 LEU cc_start: 0.8820 (mt) cc_final: 0.8548 (mt) REVERT: N 334 VAL cc_start: 0.9093 (t) cc_final: 0.8051 (t) REVERT: N 339 MET cc_start: 0.6687 (mtm) cc_final: 0.5934 (mtm) REVERT: N 340 HIS cc_start: 0.7792 (m170) cc_final: 0.7359 (m170) REVERT: N 386 MET cc_start: 0.7456 (tpp) cc_final: 0.7216 (mmm) REVERT: N 408 LEU cc_start: 0.8598 (tp) cc_final: 0.8279 (tp) REVERT: N 443 LEU cc_start: 0.8603 (tp) cc_final: 0.8229 (tp) REVERT: N 463 TYR cc_start: 0.6698 (t80) cc_final: 0.6184 (t80) REVERT: N 472 ASN cc_start: 0.9059 (m-40) cc_final: 0.8640 (t0) REVERT: N 476 THR cc_start: 0.7721 (p) cc_final: 0.7352 (p) REVERT: N 479 GLU cc_start: 0.7419 (pt0) cc_final: 0.7196 (pt0) REVERT: N 485 MET cc_start: 0.7863 (ttm) cc_final: 0.7336 (ttm) REVERT: N 509 GLN cc_start: 0.8374 (mp10) cc_final: 0.7995 (mp10) REVERT: N 521 LEU cc_start: 0.9098 (mt) cc_final: 0.8396 (mt) REVERT: N 524 ILE cc_start: 0.8425 (mt) cc_final: 0.8186 (mt) REVERT: N 546 LEU cc_start: 0.9218 (mm) cc_final: 0.8958 (mm) REVERT: N 548 ARG cc_start: 0.8778 (mtm180) cc_final: 0.8241 (ptm160) REVERT: N 593 PHE cc_start: 0.7506 (m-80) cc_final: 0.7184 (m-80) REVERT: N 600 THR cc_start: 0.7775 (m) cc_final: 0.7505 (m) REVERT: N 601 THR cc_start: 0.8507 (p) cc_final: 0.8083 (p) REVERT: N 623 PHE cc_start: 0.8925 (m-80) cc_final: 0.8654 (m-80) REVERT: N 627 ILE cc_start: 0.9437 (mt) cc_final: 0.9186 (mt) REVERT: N 638 ILE cc_start: 0.7816 (mt) cc_final: 0.7488 (mt) REVERT: N 642 ASP cc_start: 0.6853 (m-30) cc_final: 0.6476 (m-30) REVERT: N 657 MET cc_start: 0.8664 (mtm) cc_final: 0.8429 (mtm) REVERT: N 662 MET cc_start: 0.7010 (ptm) cc_final: 0.6498 (ptm) REVERT: N 675 VAL cc_start: 0.8793 (t) cc_final: 0.8364 (t) REVERT: N 736 PHE cc_start: 0.8922 (t80) cc_final: 0.8667 (t80) REVERT: N 739 PHE cc_start: 0.7928 (p90) cc_final: 0.7503 (p90) REVERT: N 751 LEU cc_start: 0.9089 (mt) cc_final: 0.8771 (mt) REVERT: N 768 ILE cc_start: 0.7496 (tp) cc_final: 0.6960 (tp) REVERT: N 773 MET cc_start: 0.6278 (tpp) cc_final: 0.5657 (tpp) REVERT: N 875 LEU cc_start: 0.8345 (tp) cc_final: 0.7999 (mm) REVERT: N 884 PHE cc_start: 0.7219 (m-10) cc_final: 0.6682 (m-10) REVERT: N 905 LEU cc_start: 0.8449 (pp) cc_final: 0.8123 (pp) REVERT: N 907 ASP cc_start: 0.5811 (t0) cc_final: 0.5557 (t0) REVERT: S 59 ASP cc_start: 0.1424 (t0) cc_final: 0.1113 (t70) REVERT: S 134 ILE cc_start: 0.5062 (mm) cc_final: 0.4329 (mm) REVERT: S 136 CYS cc_start: 0.8736 (m) cc_final: 0.8290 (m) REVERT: S 315 LYS cc_start: 0.8633 (mttm) cc_final: 0.8218 (mttm) REVERT: S 318 CYS cc_start: 0.8552 (m) cc_final: 0.8151 (m) REVERT: S 320 ILE cc_start: 0.8031 (mt) cc_final: 0.7756 (mt) REVERT: S 324 MET cc_start: 0.7461 (mmt) cc_final: 0.7192 (mmt) REVERT: S 359 LYS cc_start: 0.8373 (mmpt) cc_final: 0.7683 (mmmt) REVERT: S 367 TYR cc_start: 0.8790 (m-10) cc_final: 0.7708 (m-10) REVERT: S 460 VAL cc_start: 0.9234 (t) cc_final: 0.8661 (t) REVERT: S 469 ASN cc_start: 0.8209 (m-40) cc_final: 0.7450 (m110) REVERT: P 1 MET cc_start: 0.3185 (mmt) cc_final: 0.2156 (mmt) REVERT: P 101 MET cc_start: 0.8026 (mtp) cc_final: 0.7019 (ttt) REVERT: P 171 MET cc_start: 0.8801 (ppp) cc_final: 0.8253 (ppp) REVERT: P 179 PHE cc_start: 0.7174 (m-80) cc_final: 0.6857 (m-80) REVERT: P 234 TYR cc_start: 0.8094 (m-80) cc_final: 0.7605 (m-80) REVERT: P 265 VAL cc_start: 0.9213 (m) cc_final: 0.8752 (p) REVERT: P 366 ASN cc_start: 0.9113 (m-40) cc_final: 0.8584 (m-40) REVERT: P 378 THR cc_start: 0.7937 (p) cc_final: 0.7568 (p) REVERT: P 379 TYR cc_start: 0.8103 (m-80) cc_final: 0.7582 (m-80) REVERT: P 392 LYS cc_start: 0.6110 (tptt) cc_final: 0.4910 (tptt) REVERT: P 393 VAL cc_start: 0.8066 (t) cc_final: 0.7701 (t) REVERT: P 413 ASN cc_start: 0.8846 (m-40) cc_final: 0.8310 (m-40) REVERT: Q 68 MET cc_start: 0.4983 (ttm) cc_final: 0.4532 (ttm) REVERT: Q 86 MET cc_start: 0.4674 (mmm) cc_final: 0.3835 (ppp) REVERT: Q 144 LEU cc_start: 0.8729 (mt) cc_final: 0.8521 (mt) REVERT: Q 186 HIS cc_start: 0.5029 (t-170) cc_final: 0.4660 (t70) REVERT: Q 230 LYS cc_start: 0.8444 (mmmm) cc_final: 0.7712 (mmmm) REVERT: Q 233 LYS cc_start: 0.8244 (mmtt) cc_final: 0.7864 (mppt) REVERT: Q 260 GLN cc_start: 0.8404 (pt0) cc_final: 0.7823 (pt0) REVERT: Q 264 TYR cc_start: 0.6820 (m-80) cc_final: 0.6056 (m-80) REVERT: Q 344 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7578 (mt-10) REVERT: Q 355 GLU cc_start: 0.7340 (pm20) cc_final: 0.7098 (pm20) REVERT: Q 377 LEU cc_start: 0.8669 (mt) cc_final: 0.8413 (mt) REVERT: Q 382 LEU cc_start: 0.9090 (mm) cc_final: 0.8866 (mm) REVERT: R 31 PHE cc_start: 0.7561 (t80) cc_final: 0.7273 (t80) REVERT: R 84 LYS cc_start: 0.4761 (mttt) cc_final: 0.4547 (mttt) REVERT: R 149 ASN cc_start: 0.8128 (m-40) cc_final: 0.6755 (m-40) REVERT: R 224 PHE cc_start: 0.7156 (m-80) cc_final: 0.6616 (m-80) REVERT: R 244 THR cc_start: 0.7805 (p) cc_final: 0.7450 (p) REVERT: R 329 PHE cc_start: 0.7311 (t80) cc_final: 0.6928 (t80) REVERT: R 382 ASP cc_start: 0.8406 (t0) cc_final: 0.7210 (p0) REVERT: U 1 MET cc_start: 0.6366 (tpp) cc_final: 0.5815 (tpp) REVERT: U 19 LEU cc_start: 0.8979 (tp) cc_final: 0.8734 (tp) REVERT: U 37 ILE cc_start: 0.9010 (mt) cc_final: 0.8697 (mt) REVERT: U 76 MET cc_start: 0.7117 (tpt) cc_final: 0.6547 (tmm) REVERT: U 92 TRP cc_start: 0.8564 (p-90) cc_final: 0.7794 (p-90) REVERT: U 93 TYR cc_start: 0.7269 (p90) cc_final: 0.6788 (p90) REVERT: U 104 LEU cc_start: 0.8992 (tp) cc_final: 0.8710 (tp) REVERT: U 120 LEU cc_start: 0.9079 (tp) cc_final: 0.8781 (tp) REVERT: U 172 GLU cc_start: 0.8403 (pt0) cc_final: 0.8114 (pt0) REVERT: U 173 HIS cc_start: 0.8056 (t70) cc_final: 0.7808 (t-90) REVERT: U 194 LEU cc_start: 0.8555 (tp) cc_final: 0.8202 (tp) REVERT: U 198 LYS cc_start: 0.8206 (mtmm) cc_final: 0.7732 (mttp) REVERT: U 229 LEU cc_start: 0.8239 (tp) cc_final: 0.7626 (tp) REVERT: U 232 VAL cc_start: 0.9005 (t) cc_final: 0.8793 (t) REVERT: U 233 PHE cc_start: 0.7526 (m-80) cc_final: 0.6344 (m-80) REVERT: U 274 MET cc_start: 0.7733 (ttm) cc_final: 0.7218 (ttm) REVERT: O 105 GLN cc_start: 0.7333 (pt0) cc_final: 0.6937 (pt0) REVERT: O 149 LEU cc_start: 0.7946 (mp) cc_final: 0.7365 (mp) REVERT: O 171 PHE cc_start: 0.7072 (t80) cc_final: 0.6839 (t80) REVERT: O 188 PHE cc_start: 0.8195 (t80) cc_final: 0.7373 (t80) REVERT: O 195 TYR cc_start: 0.6684 (t80) cc_final: 0.6361 (t80) REVERT: O 198 THR cc_start: 0.8561 (p) cc_final: 0.8246 (p) REVERT: O 255 LEU cc_start: 0.7571 (pp) cc_final: 0.7230 (pp) REVERT: O 258 LEU cc_start: 0.7340 (mt) cc_final: 0.6586 (mt) REVERT: O 291 ILE cc_start: 0.8717 (tt) cc_final: 0.8092 (tt) REVERT: O 294 MET cc_start: 0.6998 (mtt) cc_final: 0.6145 (mtt) REVERT: O 312 ASP cc_start: 0.7417 (t0) cc_final: 0.6703 (t0) REVERT: O 332 ILE cc_start: 0.9059 (tp) cc_final: 0.8456 (tp) REVERT: O 338 LYS cc_start: 0.7779 (ptpt) cc_final: 0.7504 (ptmt) REVERT: O 351 SER cc_start: 0.8301 (m) cc_final: 0.7960 (p) REVERT: O 353 VAL cc_start: 0.8221 (t) cc_final: 0.7880 (t) REVERT: H 105 ILE cc_start: 0.6461 (tt) cc_final: 0.6221 (tt) REVERT: H 147 ILE cc_start: 0.8575 (mm) cc_final: 0.8139 (tp) REVERT: H 168 ILE cc_start: 0.9167 (mm) cc_final: 0.8956 (mm) REVERT: H 254 THR cc_start: 0.8000 (p) cc_final: 0.7731 (p) REVERT: H 293 GLU cc_start: 0.7672 (mm-30) cc_final: 0.7013 (mm-30) REVERT: H 306 ILE cc_start: 0.8404 (mt) cc_final: 0.8131 (mt) REVERT: H 330 GLN cc_start: 0.9004 (pm20) cc_final: 0.8399 (pm20) REVERT: H 365 LEU cc_start: 0.8544 (mt) cc_final: 0.8299 (mt) REVERT: I 74 GLU cc_start: 0.5516 (tp30) cc_final: 0.4799 (tp30) REVERT: I 111 GLU cc_start: 0.7234 (pt0) cc_final: 0.6347 (pt0) REVERT: I 119 ILE cc_start: 0.8796 (mp) cc_final: 0.8219 (mp) REVERT: I 208 TYR cc_start: 0.6773 (m-80) cc_final: 0.5869 (m-80) REVERT: I 336 PRO cc_start: 0.8454 (Cg_endo) cc_final: 0.8137 (Cg_exo) REVERT: I 338 LEU cc_start: 0.9111 (tp) cc_final: 0.8726 (tp) REVERT: K 71 GLU cc_start: 0.8077 (mt-10) cc_final: 0.7249 (mt-10) REVERT: K 72 GLN cc_start: 0.8643 (tt0) cc_final: 0.8243 (tt0) REVERT: K 75 LEU cc_start: 0.9145 (mt) cc_final: 0.8720 (mt) REVERT: K 99 PHE cc_start: 0.8904 (t80) cc_final: 0.7910 (t80) REVERT: K 210 LEU cc_start: 0.8595 (tp) cc_final: 0.8299 (tp) REVERT: K 211 LEU cc_start: 0.8990 (mp) cc_final: 0.8662 (mt) REVERT: K 217 THR cc_start: 0.8047 (p) cc_final: 0.7675 (p) REVERT: K 221 MET cc_start: 0.8614 (mtt) cc_final: 0.8302 (mtt) REVERT: K 235 ILE cc_start: 0.8104 (mt) cc_final: 0.7880 (mt) REVERT: K 300 LEU cc_start: 0.8984 (mt) cc_final: 0.8704 (mt) REVERT: K 306 PHE cc_start: 0.8101 (t80) cc_final: 0.6645 (t80) REVERT: K 316 MET cc_start: 0.7380 (ttm) cc_final: 0.6971 (ttp) REVERT: K 338 ILE cc_start: 0.9364 (mp) cc_final: 0.9072 (mm) REVERT: K 352 ILE cc_start: 0.9068 (tt) cc_final: 0.8825 (tt) REVERT: K 353 PHE cc_start: 0.8287 (m-80) cc_final: 0.8040 (m-80) REVERT: K 369 ASP cc_start: 0.7761 (p0) cc_final: 0.7452 (t0) REVERT: L 80 ASN cc_start: 0.8440 (m-40) cc_final: 0.7772 (m110) REVERT: L 85 GLU cc_start: 0.7143 (pp20) cc_final: 0.4928 (pp20) REVERT: L 105 ILE cc_start: 0.9411 (mp) cc_final: 0.8569 (tp) REVERT: L 107 GLU cc_start: 0.5499 (pm20) cc_final: 0.5232 (pm20) REVERT: L 128 ILE cc_start: 0.8866 (mt) cc_final: 0.8598 (mt) REVERT: L 139 LYS cc_start: 0.8885 (mmtp) cc_final: 0.8619 (mmmm) REVERT: L 140 LEU cc_start: 0.8423 (mt) cc_final: 0.8008 (mt) REVERT: L 153 LEU cc_start: 0.9020 (mm) cc_final: 0.8643 (mm) REVERT: L 226 THR cc_start: 0.9687 (p) cc_final: 0.9353 (t) REVERT: L 228 LYS cc_start: 0.9226 (mtmm) cc_final: 0.8744 (mtmm) REVERT: L 243 PHE cc_start: 0.6286 (m-80) cc_final: 0.5160 (m-80) REVERT: L 267 PHE cc_start: 0.8641 (m-10) cc_final: 0.8127 (m-80) REVERT: L 280 MET cc_start: 0.7841 (tmm) cc_final: 0.7443 (tmm) REVERT: L 309 LEU cc_start: 0.8495 (mt) cc_final: 0.8102 (mt) REVERT: L 324 ILE cc_start: 0.7142 (tp) cc_final: 0.6904 (tp) REVERT: L 325 MET cc_start: 0.6488 (ttm) cc_final: 0.5430 (ttm) REVERT: L 348 GLU cc_start: 0.8889 (tm-30) cc_final: 0.8627 (tm-30) REVERT: L 349 ILE cc_start: 0.9583 (mp) cc_final: 0.9381 (mp) REVERT: L 354 GLU cc_start: 0.6532 (mt-10) cc_final: 0.6282 (mt-10) REVERT: L 365 THR cc_start: 0.8433 (p) cc_final: 0.8116 (p) REVERT: L 390 ASP cc_start: 0.8307 (p0) cc_final: 0.8024 (p0) REVERT: L 394 CYS cc_start: 0.7826 (t) cc_final: 0.7608 (t) REVERT: M 60 GLU cc_start: 0.7725 (tm-30) cc_final: 0.7245 (tm-30) REVERT: M 188 LYS cc_start: 0.8088 (ttpp) cc_final: 0.7637 (tttm) REVERT: M 189 GLN cc_start: 0.8978 (mp10) cc_final: 0.8678 (mp10) REVERT: M 192 GLU cc_start: 0.8453 (mt-10) cc_final: 0.8074 (mt-10) REVERT: M 244 LEU cc_start: 0.8289 (mp) cc_final: 0.7548 (mp) REVERT: M 263 VAL cc_start: 0.9391 (t) cc_final: 0.9051 (p) REVERT: M 267 PHE cc_start: 0.8775 (m-80) cc_final: 0.8535 (m-80) REVERT: M 271 LYS cc_start: 0.8430 (tppt) cc_final: 0.8051 (tptt) REVERT: M 288 THR cc_start: 0.8148 (m) cc_final: 0.7942 (m) REVERT: M 289 LYS cc_start: 0.6758 (tmtt) cc_final: 0.6513 (tmtt) REVERT: M 303 ARG cc_start: 0.8235 (mtm180) cc_final: 0.8010 (mtm180) REVERT: M 310 ASN cc_start: 0.8376 (m-40) cc_final: 0.7984 (m-40) REVERT: M 396 VAL cc_start: 0.9568 (t) cc_final: 0.9077 (t) REVERT: M 419 ILE cc_start: 0.7256 (mt) cc_final: 0.6974 (mt) REVERT: J 28 GLN cc_start: 0.8078 (tm-30) cc_final: 0.7694 (tm-30) REVERT: J 64 LEU cc_start: 0.8866 (mm) cc_final: 0.8665 (tp) REVERT: J 74 GLU cc_start: 0.6311 (tm-30) cc_final: 0.6068 (tp30) REVERT: J 121 MET cc_start: 0.6988 (mmp) cc_final: 0.6582 (mmm) REVERT: J 155 LYS cc_start: 0.8574 (tmtt) cc_final: 0.8372 (tptm) REVERT: J 157 ILE cc_start: 0.8349 (mt) cc_final: 0.7953 (mm) REVERT: J 160 ILE cc_start: 0.7816 (tt) cc_final: 0.7562 (tt) REVERT: J 195 LYS cc_start: 0.8121 (mtpt) cc_final: 0.7680 (mtmt) REVERT: J 328 LEU cc_start: 0.9443 (tp) cc_final: 0.8990 (mt) outliers start: 2 outliers final: 0 residues processed: 4783 average time/residue: 0.8978 time to fit residues: 7487.3607 Evaluate side-chains 4108 residues out of total 12089 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 4108 time to evaluate : 8.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1381 random chunks: chunk 671 optimal weight: 2.9990 chunk 870 optimal weight: 7.9990 chunk 1167 optimal weight: 0.4980 chunk 335 optimal weight: 1.9990 chunk 1010 optimal weight: 0.9990 chunk 161 optimal weight: 4.9990 chunk 304 optimal weight: 0.9990 chunk 1097 optimal weight: 2.9990 chunk 459 optimal weight: 5.9990 chunk 1126 optimal weight: 3.9990 chunk 138 optimal weight: 9.9990 overall best weight: 1.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 37 GLN ** a 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 56 GLN ** a 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 30 GLN b 143 ASN ** b 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 233 GLN ** d 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 188 HIS f 41 ASN ** g 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 228 HIS i 95 HIS ** i 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 65 GLN ** l 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 95 HIS n 153 GLN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 227 GLN ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 147 HIS ** F 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 207 ASN 1 62 GLN ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 169 GLN 4 37 GLN 4 147 HIS 5 241 HIS ** 5 266 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 9 GLN 6 57 ASN 7 182 HIS 7 212 ASN ** 7 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 38 GLN ** W 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 184 ASN V 172 GLN ** V 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 291 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 38 ASN ** T 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 255 GLN X 38 ASN Y 25 ASN ** Z 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 871 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 874 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 300 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 336 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 361 ASN ** N 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 191 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 369 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 472 HIS ** P 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 289 ASN P 296 GLN P 349 ASN P 375 GLN ** P 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 145 HIS Q 418 GLN ** Q 420 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 314 ASN R 325 HIS U 116 ASN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 281 GLN ** I 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 285 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** L 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 ASN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4030 r_free = 0.4030 target = 0.168409 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.125245 restraints weight = 242654.041| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.129563 restraints weight = 149978.301| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3552 r_free = 0.3552 target = 0.132311 restraints weight = 97468.655| |-----------------------------------------------------------------------------| r_work (final): 0.3507 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7779 moved from start: 0.8570 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 112340 Z= 0.236 Angle : 0.726 14.511 151827 Z= 0.382 Chirality : 0.046 0.335 17220 Planarity : 0.005 0.097 19584 Dihedral : 6.540 87.955 15373 Min Nonbonded Distance : 1.899 Molprobity Statistics. All-atom Clashscore : 20.45 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.56 % Favored : 95.27 % Rotamer: Outliers : 0.02 % Allowed : 0.40 % Favored : 99.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.53 % Cis-general : 0.02 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.67 (0.07), residues: 13924 helix: 0.36 (0.06), residues: 6740 sheet: -0.40 (0.11), residues: 1841 loop : -1.42 (0.08), residues: 5343 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.074 0.003 TRP S 54 HIS 0.018 0.001 HIS N 329 PHE 0.057 0.002 PHE a 205 TYR 0.046 0.002 TYR e 165 ARG 0.015 0.001 ARG F 174 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 92338.82 seconds wall clock time: 1574 minutes 22.88 seconds (94462.88 seconds total)