Starting phenix.real_space_refine on Sun Feb 18 02:13:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzf_26909/02_2024/7uzf_26909_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzf_26909/02_2024/7uzf_26909.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzf_26909/02_2024/7uzf_26909.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzf_26909/02_2024/7uzf_26909.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzf_26909/02_2024/7uzf_26909_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzf_26909/02_2024/7uzf_26909_updated.pdb" } resolution = 3.8 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= 0.008 sd= 1.338 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: 5 Type Number sf(0) Gaussians P 2 5.49 5 S 410 5.16 5 C 46028 2.51 5 N 12120 2.21 5 O 13370 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 44": "NH1" <-> "NH2" Residue "A ARG 56": "NH1" <-> "NH2" Residue "A ARG 81": "NH1" <-> "NH2" Residue "A PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 104": "NH1" <-> "NH2" Residue "A ARG 120": "NH1" <-> "NH2" Residue "A ARG 129": "NH1" <-> "NH2" Residue "A ARG 142": "NH1" <-> "NH2" Residue "A ARG 171": "NH1" <-> "NH2" Residue "A ARG 173": "NH1" <-> "NH2" Residue "A ARG 212": "NH1" <-> "NH2" Residue "A ARG 215": "NH1" <-> "NH2" Residue "A ARG 232": "NH1" <-> "NH2" Residue "A TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 280": "NH1" <-> "NH2" Residue "A ARG 289": "NH1" <-> "NH2" Residue "A ARG 308": "NH1" <-> "NH2" Residue "A ARG 323": "NH1" <-> "NH2" Residue "A ARG 338": "NH1" <-> "NH2" Residue "A ARG 353": "NH1" <-> "NH2" Residue "A ARG 359": "NH1" <-> "NH2" Residue "A ARG 364": "NH1" <-> "NH2" Residue "A ARG 381": "NH1" <-> "NH2" Residue "A ARG 388": "NH1" <-> "NH2" Residue "A ARG 391": "NH1" <-> "NH2" Residue "A ARG 400": "NH1" <-> "NH2" Residue "A ARG 442": "NH1" <-> "NH2" Residue "A ARG 459": "NH1" <-> "NH2" Residue "A ARG 476": "NH1" <-> "NH2" Residue "A ARG 530": "NH1" <-> "NH2" Residue "A ARG 552": "NH1" <-> "NH2" Residue "A ARG 553": "NH1" <-> "NH2" Residue "A ARG 571": "NH1" <-> "NH2" Residue "A ARG 613": "NH1" <-> "NH2" Residue "B ARG 44": "NH1" <-> "NH2" Residue "B ARG 56": "NH1" <-> "NH2" Residue "B ARG 81": "NH1" <-> "NH2" Residue "B ARG 104": "NH1" <-> "NH2" Residue "B ARG 120": "NH1" <-> "NH2" Residue "B ARG 129": "NH1" <-> "NH2" Residue "B ARG 142": "NH1" <-> "NH2" Residue "B ARG 171": "NH1" <-> "NH2" Residue "B ARG 173": "NH1" <-> "NH2" Residue "B ARG 212": "NH1" <-> "NH2" Residue "B ARG 215": "NH1" <-> "NH2" Residue "B ARG 232": "NH1" <-> "NH2" Residue "B ARG 280": "NH1" <-> "NH2" Residue "B ARG 289": "NH1" <-> "NH2" Residue "B ARG 308": "NH1" <-> "NH2" Residue "B ARG 323": "NH1" <-> "NH2" Residue "B ARG 338": "NH1" <-> "NH2" Residue "B ARG 353": "NH1" <-> "NH2" Residue "B ARG 359": "NH1" <-> "NH2" Residue "B ARG 364": "NH1" <-> "NH2" Residue "B ARG 381": "NH1" <-> "NH2" Residue "B ARG 388": "NH1" <-> "NH2" Residue "B ARG 391": "NH1" <-> "NH2" Residue "B ARG 400": "NH1" <-> "NH2" Residue "B ARG 442": "NH1" <-> "NH2" Residue "B ARG 459": "NH1" <-> "NH2" Residue "B ARG 476": "NH1" <-> "NH2" Residue "B ARG 530": "NH1" <-> "NH2" Residue "B TYR 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 552": "NH1" <-> "NH2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 571": "NH1" <-> "NH2" Residue "B ARG 613": "NH1" <-> "NH2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C ARG 56": "NH1" <-> "NH2" Residue "C ARG 81": "NH1" <-> "NH2" Residue "C ARG 104": "NH1" <-> "NH2" Residue "C ARG 120": "NH1" <-> "NH2" Residue "C ARG 129": "NH1" <-> "NH2" Residue "C ARG 142": "NH1" <-> "NH2" Residue "C ARG 171": "NH1" <-> "NH2" Residue "C ARG 173": "NH1" <-> "NH2" Residue "C ARG 212": "NH1" <-> "NH2" Residue "C ARG 215": "NH1" <-> "NH2" Residue "C ARG 232": "NH1" <-> "NH2" Residue "C ARG 280": "NH1" <-> "NH2" Residue "C ARG 289": "NH1" <-> "NH2" Residue "C ARG 308": "NH1" <-> "NH2" Residue "C ARG 323": "NH1" <-> "NH2" Residue "C ARG 338": "NH1" <-> "NH2" Residue "C ARG 353": "NH1" <-> "NH2" Residue "C ARG 359": "NH1" <-> "NH2" Residue "C ARG 364": "NH1" <-> "NH2" Residue "C ASP 371": "OD1" <-> "OD2" Residue "C ARG 381": "NH1" <-> "NH2" Residue "C ARG 388": "NH1" <-> "NH2" Residue "C ARG 391": "NH1" <-> "NH2" Residue "C ARG 400": "NH1" <-> "NH2" Residue "C ARG 442": "NH1" <-> "NH2" Residue "C ARG 459": "NH1" <-> "NH2" Residue "C ARG 476": "NH1" <-> "NH2" Residue "C ARG 530": "NH1" <-> "NH2" Residue "C ARG 552": "NH1" <-> "NH2" Residue "C ARG 553": "NH1" <-> "NH2" Residue "C ARG 571": "NH1" <-> "NH2" Residue "C ARG 613": "NH1" <-> "NH2" Residue "D ARG 44": "NH1" <-> "NH2" Residue "D ARG 67": "NH1" <-> "NH2" Residue "D ARG 82": "NH1" <-> "NH2" Residue "D ARG 120": "NH1" <-> "NH2" Residue "D ARG 130": "NH1" <-> "NH2" Residue "D ARG 141": "NH1" <-> "NH2" Residue "D ARG 163": "NH1" <-> "NH2" Residue "D ARG 185": "NH1" <-> "NH2" Residue "D ARG 208": "NH1" <-> "NH2" Residue "D ARG 242": "NH1" <-> "NH2" Residue "D ARG 271": "NH1" <-> "NH2" Residue "D ARG 276": "NH1" <-> "NH2" Residue "D ARG 308": "NH1" <-> "NH2" Residue "D ARG 314": "NH1" <-> "NH2" Residue "D ARG 320": "NH1" <-> "NH2" Residue "D ARG 321": "NH1" <-> "NH2" Residue "D ARG 337": "NH1" <-> "NH2" Residue "D ARG 340": "NH1" <-> "NH2" Residue "D ARG 344": "NH1" <-> "NH2" Residue "D TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 381": "NH1" <-> "NH2" Residue "D ARG 386": "NH1" <-> "NH2" Residue "D ARG 400": "NH1" <-> "NH2" Residue "D ARG 412": "NH1" <-> "NH2" Residue "D PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 471": "NH1" <-> "NH2" Residue "D ARG 485": "NH1" <-> "NH2" Residue "D ARG 494": "NH1" <-> "NH2" Residue "D PHE 503": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 506": "NH1" <-> "NH2" Residue "E ARG 44": "NH1" <-> "NH2" Residue "E ARG 67": "NH1" <-> "NH2" Residue "E ARG 82": "NH1" <-> "NH2" Residue "E ARG 120": "NH1" <-> "NH2" Residue "E ARG 130": "NH1" <-> "NH2" Residue "E ARG 141": "NH1" <-> "NH2" Residue "E ARG 163": "NH1" <-> "NH2" Residue "E ARG 185": "NH1" <-> "NH2" Residue "E ARG 208": "NH1" <-> "NH2" Residue "E ARG 242": "NH1" <-> "NH2" Residue "E ARG 271": "NH1" <-> "NH2" Residue "E ARG 276": "NH1" <-> "NH2" Residue "E ARG 308": "NH1" <-> "NH2" Residue "E ARG 314": "NH1" <-> "NH2" Residue "E ARG 320": "NH1" <-> "NH2" Residue "E ARG 321": "NH1" <-> "NH2" Residue "E PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 337": "NH1" <-> "NH2" Residue "E ARG 340": "NH1" <-> "NH2" Residue "E ARG 344": "NH1" <-> "NH2" Residue "E ARG 381": "NH1" <-> "NH2" Residue "E ARG 386": "NH1" <-> "NH2" Residue "E ARG 400": "NH1" <-> "NH2" Residue "E ARG 412": "NH1" <-> "NH2" Residue "E ARG 471": "NH1" <-> "NH2" Residue "E ARG 485": "NH1" <-> "NH2" Residue "E ARG 494": "NH1" <-> "NH2" Residue "E ARG 506": "NH1" <-> "NH2" Residue "F ARG 44": "NH1" <-> "NH2" Residue "F TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 67": "NH1" <-> "NH2" Residue "F ARG 82": "NH1" <-> "NH2" Residue "F ARG 120": "NH1" <-> "NH2" Residue "F ARG 130": "NH1" <-> "NH2" Residue "F ARG 141": "NH1" <-> "NH2" Residue "F ARG 163": "NH1" <-> "NH2" Residue "F GLU 167": "OE1" <-> "OE2" Residue "F ARG 185": "NH1" <-> "NH2" Residue "F ARG 208": "NH1" <-> "NH2" Residue "F ARG 242": "NH1" <-> "NH2" Residue "F ARG 271": "NH1" <-> "NH2" Residue "F ARG 276": "NH1" <-> "NH2" Residue "F ARG 308": "NH1" <-> "NH2" Residue "F ARG 314": "NH1" <-> "NH2" Residue "F ARG 320": "NH1" <-> "NH2" Residue "F ARG 321": "NH1" <-> "NH2" Residue "F ARG 337": "NH1" <-> "NH2" Residue "F ARG 340": "NH1" <-> "NH2" Residue "F ARG 344": "NH1" <-> "NH2" Residue "F ARG 381": "NH1" <-> "NH2" Residue "F ARG 386": "NH1" <-> "NH2" Residue "F ARG 400": "NH1" <-> "NH2" Residue "F ARG 412": "NH1" <-> "NH2" Residue "F ARG 471": "NH1" <-> "NH2" Residue "F ARG 485": "NH1" <-> "NH2" Residue "F ARG 494": "NH1" <-> "NH2" Residue "F ARG 506": "NH1" <-> "NH2" Residue "G ARG 104": "NH1" <-> "NH2" Residue "G ARG 139": "NH1" <-> "NH2" Residue "G ARG 155": "NH1" <-> "NH2" Residue "G ARG 164": "NH1" <-> "NH2" Residue "G ARG 211": "NH1" <-> "NH2" Residue "G ARG 238": "NH1" <-> "NH2" Residue "G ARG 242": "NH1" <-> "NH2" Residue "G ARG 249": "NH1" <-> "NH2" Residue "G ARG 259": "NH1" <-> "NH2" Residue "G ARG 267": "NH1" <-> "NH2" Residue "G ARG 281": "NH1" <-> "NH2" Residue "G ARG 301": "NH1" <-> "NH2" Residue "G ARG 309": "NH1" <-> "NH2" Residue "G ARG 332": "NH1" <-> "NH2" Residue "H ARG 6": "NH1" <-> "NH2" Residue "H ARG 13": "NH1" <-> "NH2" Residue "H ARG 22": "NH1" <-> "NH2" Residue "H ARG 30": "NH1" <-> "NH2" Residue "H ARG 43": "NH1" <-> "NH2" Residue "H PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 45": "NH1" <-> "NH2" Residue "H ARG 63": "NH1" <-> "NH2" Residue "H ARG 95": "NH1" <-> "NH2" Residue "H ARG 126": "NH1" <-> "NH2" Residue "H ARG 136": "NH1" <-> "NH2" Residue "H ARG 167": "NH1" <-> "NH2" Residue "H ARG 168": "NH1" <-> "NH2" Residue "H ARG 179": "NH1" <-> "NH2" Residue "H ARG 182": "NH1" <-> "NH2" Residue "H ARG 194": "NH1" <-> "NH2" Residue "H ARG 196": "NH1" <-> "NH2" Residue "H ARG 201": "NH1" <-> "NH2" Residue "I ARG 44": "NH1" <-> "NH2" Residue "I ARG 50": "NH1" <-> "NH2" Residue "I ARG 80": "NH1" <-> "NH2" Residue "I ARG 85": "NH1" <-> "NH2" Residue "I ARG 87": "NH1" <-> "NH2" Residue "I ARG 101": "NH1" <-> "NH2" Residue "I ARG 111": "NH1" <-> "NH2" Residue "I ARG 131": "NH1" <-> "NH2" Residue "I ARG 135": "NH1" <-> "NH2" Residue "I ARG 137": "NH1" <-> "NH2" Residue "I ARG 188": "NH1" <-> "NH2" Residue "I ARG 199": "NH1" <-> "NH2" Residue "I ARG 212": "NH1" <-> "NH2" Residue "I ARG 222": "NH1" <-> "NH2" Residue "J ARG 44": "NH1" <-> "NH2" Residue "J ARG 50": "NH1" <-> "NH2" Residue "J ARG 80": "NH1" <-> "NH2" Residue "J ARG 85": "NH1" <-> "NH2" Residue "J ARG 87": "NH1" <-> "NH2" Residue "J ARG 101": "NH1" <-> "NH2" Residue "J ARG 111": "NH1" <-> "NH2" Residue "J ARG 131": "NH1" <-> "NH2" Residue "J ARG 135": "NH1" <-> "NH2" Residue "J ARG 137": "NH1" <-> "NH2" Residue "J ARG 188": "NH1" <-> "NH2" Residue "J ARG 199": "NH1" <-> "NH2" Residue "J ARG 212": "NH1" <-> "NH2" Residue "J ARG 222": "NH1" <-> "NH2" Residue "K ARG 44": "NH1" <-> "NH2" Residue "K ARG 50": "NH1" <-> "NH2" Residue "K ARG 80": "NH1" <-> "NH2" Residue "K ARG 85": "NH1" <-> "NH2" Residue "K ARG 87": "NH1" <-> "NH2" Residue "K ARG 101": "NH1" <-> "NH2" Residue "K ARG 111": "NH1" <-> "NH2" Residue "K ARG 131": "NH1" <-> "NH2" Residue "K ARG 135": "NH1" <-> "NH2" Residue "K ARG 137": "NH1" <-> "NH2" Residue "K ARG 188": "NH1" <-> "NH2" Residue "K ARG 199": "NH1" <-> "NH2" Residue "K ARG 212": "NH1" <-> "NH2" Residue "K ARG 222": "NH1" <-> "NH2" Residue "L ARG 4": "NH1" <-> "NH2" Residue "L ARG 32": "NH1" <-> "NH2" Residue "L ARG 53": "NH1" <-> "NH2" Residue "L ARG 58": "NH1" <-> "NH2" Residue "L ARG 75": "NH1" <-> "NH2" Residue "L ARG 83": "NH1" <-> "NH2" Residue "L ARG 107": "NH1" <-> "NH2" Residue "L ARG 108": "NH1" <-> "NH2" Residue "M ARG 17": "NH1" <-> "NH2" Residue "M ARG 26": "NH1" <-> "NH2" Residue "M ARG 28": "NH1" <-> "NH2" Residue "M ARG 31": "NH1" <-> "NH2" Residue "M ARG 32": "NH1" <-> "NH2" Residue "M ARG 48": "NH1" <-> "NH2" Residue "M ARG 51": "NH1" <-> "NH2" Residue "M ARG 92": "NH1" <-> "NH2" Residue "M ARG 107": "NH1" <-> "NH2" Residue "M ARG 115": "NH1" <-> "NH2" Residue "N ARG 17": "NH1" <-> "NH2" Residue "N ARG 26": "NH1" <-> "NH2" Residue "N ARG 28": "NH1" <-> "NH2" Residue "N ARG 31": "NH1" <-> "NH2" Residue "N ARG 32": "NH1" <-> "NH2" Residue "N ARG 48": "NH1" <-> "NH2" Residue "N ARG 51": "NH1" <-> "NH2" Residue "N PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 92": "NH1" <-> "NH2" Residue "N ARG 107": "NH1" <-> "NH2" Residue "N ARG 115": "NH1" <-> "NH2" Residue "O ARG 17": "NH1" <-> "NH2" Residue "O ARG 26": "NH1" <-> "NH2" Residue "O ARG 28": "NH1" <-> "NH2" Residue "O ARG 31": "NH1" <-> "NH2" Residue "O ARG 32": "NH1" <-> "NH2" Residue "O ARG 48": "NH1" <-> "NH2" Residue "O ARG 51": "NH1" <-> "NH2" Residue "O ARG 92": "NH1" <-> "NH2" Residue "O ARG 107": "NH1" <-> "NH2" Residue "O ARG 115": "NH1" <-> "NH2" Residue "P ARG 27": "NH1" <-> "NH2" Residue "P ARG 52": "NH1" <-> "NH2" Residue "P ARG 57": "NH1" <-> "NH2" Residue "P ARG 107": "NH1" <-> "NH2" Residue "P ARG 117": "NH1" <-> "NH2" Residue "P ARG 132": "NH1" <-> "NH2" Residue "P ARG 143": "NH1" <-> "NH2" Residue "P ARG 210": "NH1" <-> "NH2" Residue "P ARG 215": "NH1" <-> "NH2" Residue "P ARG 261": "NH1" <-> "NH2" Residue "P ARG 262": "NH1" <-> "NH2" Residue "P ARG 283": "NH1" <-> "NH2" Residue "P ARG 290": "NH1" <-> "NH2" Residue "P ARG 299": "NH1" <-> "NH2" Residue "P ARG 302": "NH1" <-> "NH2" Residue "P ARG 363": "NH1" <-> "NH2" Residue "P ARG 377": "NH1" <-> "NH2" Residue "P ARG 382": "NH1" <-> "NH2" Residue "P ARG 419": "NH1" <-> "NH2" Residue "P ARG 423": "NH1" <-> "NH2" Residue "P ARG 426": "NH1" <-> "NH2" Residue "P ARG 449": "NH1" <-> "NH2" Residue "Q ARG 31": "NH1" <-> "NH2" Residue "Q ARG 46": "NH1" <-> "NH2" Residue "Q ARG 61": "NH1" <-> "NH2" Residue "Q ARG 83": "NH1" <-> "NH2" Residue "Q ARG 84": "NH1" <-> "NH2" Residue "Q ARG 93": "NH1" <-> "NH2" Residue "Q ARG 153": "NH1" <-> "NH2" Residue "Q ARG 265": "NH1" <-> "NH2" Residue "R ARG 31": "NH1" <-> "NH2" Residue "R ARG 46": "NH1" <-> "NH2" Residue "R ARG 61": "NH1" <-> "NH2" Residue "R ARG 83": "NH1" <-> "NH2" Residue "R ARG 84": "NH1" <-> "NH2" Residue "R ARG 93": "NH1" <-> "NH2" Residue "R ARG 153": "NH1" <-> "NH2" Residue "R ARG 265": "NH1" <-> "NH2" Residue "S ARG 31": "NH1" <-> "NH2" Residue "S ARG 46": "NH1" <-> "NH2" Residue "S ARG 61": "NH1" <-> "NH2" Residue "S ARG 83": "NH1" <-> "NH2" Residue "S ARG 84": "NH1" <-> "NH2" Residue "S ARG 93": "NH1" <-> "NH2" Residue "S ARG 153": "NH1" <-> "NH2" Residue "S ASP 264": "OD1" <-> "OD2" Residue "S ARG 265": "NH1" <-> "NH2" Residue "a ARG 6": "NH1" <-> "NH2" Residue "a ARG 38": "NH1" <-> "NH2" Residue "a ARG 49": "NH1" <-> "NH2" Residue "a ARG 56": "NH1" <-> "NH2" Residue "a ARG 57": "NH1" <-> "NH2" Residue "a ARG 63": "NH1" <-> "NH2" Residue "a ARG 66": "NH1" <-> "NH2" Residue "a ARG 73": "NH1" <-> "NH2" Residue "a ARG 92": "NH1" <-> "NH2" Residue "a ARG 120": "NH1" <-> "NH2" Residue "a ARG 133": "NH1" <-> "NH2" Residue "a ARG 167": "NH1" <-> "NH2" Residue "a ARG 177": "NH1" <-> "NH2" Residue "a ARG 179": "NH1" <-> "NH2" Residue "a ARG 185": "NH1" <-> "NH2" Residue "a ARG 189": "NH1" <-> "NH2" Residue "a ARG 192": "NH1" <-> "NH2" Residue "a ARG 198": "NH1" <-> "NH2" Residue "a ARG 232": "NH1" <-> "NH2" Residue "a ARG 241": "NH1" <-> "NH2" Residue "a ARG 254": "NH1" <-> "NH2" Residue "a ARG 264": "NH1" <-> "NH2" Residue "a ARG 279": "NH1" <-> "NH2" Residue "a ARG 281": "NH1" <-> "NH2" Residue "a ARG 291": "NH1" <-> "NH2" Residue "a ARG 298": "NH1" <-> "NH2" Residue "a ARG 338": "NH1" <-> "NH2" Residue "a ARG 339": "NH1" <-> "NH2" Residue "a ARG 354": "NH1" <-> "NH2" Residue "a ARG 387": "NH1" <-> "NH2" Residue "a ARG 426": "NH1" <-> "NH2" Residue "a ARG 429": "NH1" <-> "NH2" Residue "a ARG 447": "NH1" <-> "NH2" Residue "a ARG 482": "NH1" <-> "NH2" Residue "a ARG 604": "NH1" <-> "NH2" Residue "a TYR 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 660": "NH1" <-> "NH2" Residue "a ARG 665": "NH1" <-> "NH2" Residue "a PHE 712": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 741": "NH1" <-> "NH2" Residue "a ARG 768": "NH1" <-> "NH2" Residue "a ARG 805": "NH1" <-> "NH2" Residue "b PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 34": "NH1" <-> "NH2" Residue "b ARG 85": "NH1" <-> "NH2" Residue "b ARG 129": "NH1" <-> "NH2" Residue "b ARG 200": "NH1" <-> "NH2" Residue "c ARG 260": "NH1" <-> "NH2" Residue "c ARG 324": "NH1" <-> "NH2" Residue "c ARG 331": "NH1" <-> "NH2" Residue "c ARG 338": "NH1" <-> "NH2" Residue "c TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 410": "OD1" <-> "OD2" Residue "c ARG 448": "NH1" <-> "NH2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d GLU 61": "OE1" <-> "OE2" Residue "d ARG 83": "NH1" <-> "NH2" Residue "d ARG 86": "NH1" <-> "NH2" Residue "d ARG 120": "NH1" <-> "NH2" Residue "d ARG 182": "NH1" <-> "NH2" Residue "d ARG 218": "NH1" <-> "NH2" Residue "d ARG 219": "NH1" <-> "NH2" Residue "d ARG 237": "NH1" <-> "NH2" Residue "d ARG 246": "NH1" <-> "NH2" Residue "d ARG 257": "NH1" <-> "NH2" Residue "d ARG 293": "NH1" <-> "NH2" Residue "d ARG 327": "NH1" <-> "NH2" Residue "d ARG 339": "NH1" <-> "NH2" Residue "d ARG 341": "NH1" <-> "NH2" Residue "e ARG 34": "NH1" <-> "NH2" Residue "e ARG 77": "NH1" <-> "NH2" Residue "f ARG 88": "NH1" <-> "NH2" Residue "g ARG 48": "NH1" <-> "NH2" Residue "g ARG 88": "NH1" <-> "NH2" Residue "g ARG 119": "NH1" <-> "NH2" Residue "g ARG 126": "NH1" <-> "NH2" Residue "h ARG 48": "NH1" <-> "NH2" Residue "h ARG 88": "NH1" <-> "NH2" Residue "h ARG 119": "NH1" <-> "NH2" Residue "h ARG 126": "NH1" <-> "NH2" Residue "i ARG 48": "NH1" <-> "NH2" Residue "i ARG 88": "NH1" <-> "NH2" Residue "i ARG 119": "NH1" <-> "NH2" Residue "i ARG 126": "NH1" <-> "NH2" Residue "j ARG 48": "NH1" <-> "NH2" Residue "j ARG 88": "NH1" <-> "NH2" Residue "j ARG 119": "NH1" <-> "NH2" Residue "j ARG 126": "NH1" <-> "NH2" Residue "k ARG 48": "NH1" <-> "NH2" Residue "k ARG 88": "NH1" <-> "NH2" Residue "k ARG 119": "NH1" <-> "NH2" Residue "k ARG 126": "NH1" <-> "NH2" Residue "l ARG 48": "NH1" <-> "NH2" Residue "l ARG 88": "NH1" <-> "NH2" Residue "l ARG 119": "NH1" <-> "NH2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 48": "NH1" <-> "NH2" Residue "m ARG 88": "NH1" <-> "NH2" Residue "m ARG 119": "NH1" <-> "NH2" Residue "m ARG 126": "NH1" <-> "NH2" Residue "n ARG 48": "NH1" <-> "NH2" Residue "n TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 88": "NH1" <-> "NH2" Residue "n ARG 119": "NH1" <-> "NH2" Residue "n ARG 126": "NH1" <-> "NH2" Residue "o ARG 48": "NH1" <-> "NH2" Residue "o ARG 88": "NH1" <-> "NH2" Residue "o ARG 119": "NH1" <-> "NH2" Residue "o ARG 126": "NH1" <-> "NH2" Residue "p ARG 341": "NH1" <-> "NH2" Time to flip residues: 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 71930 Number of models: 1 Model: "" Number of chains: 36 Chain: "A" Number of atoms: 4632 Number of conformers: 1 Conformer: "" Number of residues, atoms: 597, 4632 Classifications: {'peptide': 597} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 566} Chain breaks: 1 Chain: "B" Number of atoms: 4651 Number of conformers: 1 Conformer: "" Number of residues, atoms: 600, 4651 Classifications: {'peptide': 600} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 569} Chain: "C" Number of atoms: 4666 Number of conformers: 1 Conformer: "" Number of residues, atoms: 602, 4666 Classifications: {'peptide': 602} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 571} Chain: "D" Number of atoms: 3604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 460, 3604 Classifications: {'peptide': 460} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 432} Chain breaks: 1 Chain: "E" Number of atoms: 3603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 460, 3603 Classifications: {'peptide': 460} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 432} Chain breaks: 1 Chain: "F" Number of atoms: 3576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 457, 3576 Classifications: {'peptide': 457} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 429} Chain breaks: 1 Chain: "G" Number of atoms: 2919 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2919 Classifications: {'peptide': 358} Link IDs: {'PTRANS': 9, 'TRANS': 348} Chain breaks: 1 Chain: "H" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1760 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 3, 'TRANS': 214} Chain: "I" Number of atoms: 1808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1808 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 217} Chain: "J" Number of atoms: 1808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1808 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 217} Chain: "K" Number of atoms: 1808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1808 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 217} Chain: "L" Number of atoms: 875 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 875 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 4, 'TRANS': 105} Chain: "M" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 920 Classifications: {'peptide': 112} Link IDs: {'PTRANS': 1, 'TRANS': 110} Chain: "N" Number of atoms: 935 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 935 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 1, 'TRANS': 112} Chain: "O" Number of atoms: 935 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 935 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 1, 'TRANS': 112} Chain: "P" Number of atoms: 3537 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3537 Classifications: {'peptide': 431} Link IDs: {'PTRANS': 8, 'TRANS': 422} Chain breaks: 1 Chain: "Q" Number of atoms: 2126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2126 Classifications: {'peptide': 263} Link IDs: {'PTRANS': 9, 'TRANS': 253} Chain: "R" Number of atoms: 2130 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2130 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 9, 'TRANS': 254} Chain: "S" Number of atoms: 2155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 267, 2155 Classifications: {'peptide': 267} Link IDs: {'PTRANS': 9, 'TRANS': 257} Chain: "a" Number of atoms: 6164 Number of conformers: 1 Conformer: "" Number of residues, atoms: 757, 6164 Classifications: {'peptide': 757} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 31, 'TRANS': 725} Chain breaks: 2 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "b" Number of atoms: 1503 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1503 Classifications: {'peptide': 203} Link IDs: {'PTRANS': 5, 'TRANS': 197} Chain: "c" Number of atoms: 1652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1652 Classifications: {'peptide': 204} Link IDs: {'PTRANS': 8, 'TRANS': 195} Chain: "d" Number of atoms: 2817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2817 Classifications: {'peptide': 348} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 334} Chain: "e" Number of atoms: 623 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 623 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 6, 'TRANS': 70} Chain: "f" Number of atoms: 652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 652 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "g" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "h" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "i" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "j" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "k" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "l" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "m" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "n" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "o" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "p" Number of atoms: 423 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 423 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 2, 'TRANS': 48} Chain: "C" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 27.06, per 1000 atoms: 0.38 Number of scatterers: 71930 At special positions: 0 Unit cell: (175.892, 211.6, 289.627, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 410 16.00 P 2 15.00 O 13370 8.00 N 12120 7.00 C 46028 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: 22.57 Conformation dependent library (CDL) restraints added in 9.5 seconds 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17032 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 325 helices and 47 sheets defined 61.2% alpha, 8.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.61 Creating SS restraints... Processing helix chain 'A' and resid 106 through 113 Processing helix chain 'A' and resid 232 through 237 Processing helix chain 'A' and resid 257 through 266 Processing helix chain 'A' and resid 281 through 293 Proline residue: A 292 - end of helix Processing helix chain 'A' and resid 305 through 308 Processing helix chain 'A' and resid 320 through 339 removed outlier: 3.874A pdb=" N ILE A 327 " --> pdb=" O ARG A 323 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N TYR A 328 " --> pdb=" O GLU A 324 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 364 Processing helix chain 'A' and resid 376 through 388 removed outlier: 3.834A pdb=" N GLY A 379 " --> pdb=" O ALA A 376 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N GLU A 387 " --> pdb=" O SER A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 420 through 426 Processing helix chain 'A' and resid 437 through 441 Processing helix chain 'A' and resid 458 through 468 removed outlier: 4.580A pdb=" N GLU A 463 " --> pdb=" O ARG A 459 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N TYR A 464 " --> pdb=" O ALA A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 472 through 496 removed outlier: 3.824A pdb=" N GLN A 494 " --> pdb=" O ALA A 490 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU A 495 " --> pdb=" O GLU A 491 " (cutoff:3.500A) Processing helix chain 'A' and resid 503 through 518 Processing helix chain 'A' and resid 534 through 558 removed outlier: 4.076A pdb=" N THR A 558 " --> pdb=" O ALA A 554 " (cutoff:3.500A) Processing helix chain 'A' and resid 567 through 573 Processing helix chain 'A' and resid 575 through 586 removed outlier: 4.827A pdb=" N LYS A 585 " --> pdb=" O LEU A 581 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N PHE A 586 " --> pdb=" O SER A 582 " (cutoff:3.500A) Processing helix chain 'A' and resid 594 through 615 removed outlier: 4.278A pdb=" N LEU A 615 " --> pdb=" O ALA A 611 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 113 Processing helix chain 'B' and resid 232 through 237 Processing helix chain 'B' and resid 252 through 254 No H-bonds generated for 'chain 'B' and resid 252 through 254' Processing helix chain 'B' and resid 256 through 266 Processing helix chain 'B' and resid 281 through 293 Proline residue: B 292 - end of helix Processing helix chain 'B' and resid 305 through 307 No H-bonds generated for 'chain 'B' and resid 305 through 307' Processing helix chain 'B' and resid 320 through 339 removed outlier: 4.122A pdb=" N ILE B 327 " --> pdb=" O ARG B 323 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N TYR B 328 " --> pdb=" O GLU B 324 " (cutoff:3.500A) Processing helix chain 'B' and resid 351 through 364 Processing helix chain 'B' and resid 371 through 373 No H-bonds generated for 'chain 'B' and resid 371 through 373' Processing helix chain 'B' and resid 376 through 388 removed outlier: 4.264A pdb=" N GLY B 379 " --> pdb=" O ALA B 376 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU B 382 " --> pdb=" O GLY B 379 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N SER B 384 " --> pdb=" O ARG B 381 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N GLU B 387 " --> pdb=" O SER B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 413 through 415 No H-bonds generated for 'chain 'B' and resid 413 through 415' Processing helix chain 'B' and resid 420 through 428 Processing helix chain 'B' and resid 437 through 442 removed outlier: 3.854A pdb=" N ARG B 442 " --> pdb=" O LYS B 438 " (cutoff:3.500A) Processing helix chain 'B' and resid 456 through 468 removed outlier: 4.261A pdb=" N ARG B 459 " --> pdb=" O LYS B 456 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ASP B 462 " --> pdb=" O ARG B 459 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLU B 463 " --> pdb=" O ALA B 460 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP B 466 " --> pdb=" O GLU B 463 " (cutoff:3.500A) Processing helix chain 'B' and resid 472 through 496 removed outlier: 4.277A pdb=" N GLU B 491 " --> pdb=" O GLU B 487 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ILE B 492 " --> pdb=" O ASP B 488 " (cutoff:3.500A) Processing helix chain 'B' and resid 498 through 500 No H-bonds generated for 'chain 'B' and resid 498 through 500' Processing helix chain 'B' and resid 503 through 518 Processing helix chain 'B' and resid 534 through 558 Processing helix chain 'B' and resid 567 through 586 removed outlier: 7.065A pdb=" N GLU B 576 " --> pdb=" O GLU B 572 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N ILE B 577 " --> pdb=" O HIS B 573 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU B 578 " --> pdb=" O MET B 574 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N LYS B 585 " --> pdb=" O LEU B 581 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N PHE B 586 " --> pdb=" O SER B 582 " (cutoff:3.500A) Processing helix chain 'B' and resid 594 through 614 removed outlier: 3.557A pdb=" N SER B 614 " --> pdb=" O ASN B 610 " (cutoff:3.500A) Processing helix chain 'C' and resid 106 through 113 Processing helix chain 'C' and resid 232 through 236 Processing helix chain 'C' and resid 256 through 265 Processing helix chain 'C' and resid 281 through 293 Proline residue: C 292 - end of helix Processing helix chain 'C' and resid 305 through 308 Processing helix chain 'C' and resid 320 through 339 removed outlier: 3.505A pdb=" N ALA C 325 " --> pdb=" O ALA C 322 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N TYR C 328 " --> pdb=" O ALA C 325 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ILE C 331 " --> pdb=" O TYR C 328 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU C 333 " --> pdb=" O GLY C 330 " (cutoff:3.500A) Processing helix chain 'C' and resid 352 through 365 Processing helix chain 'C' and resid 376 through 388 removed outlier: 4.012A pdb=" N GLY C 379 " --> pdb=" O ALA C 376 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU C 382 " --> pdb=" O GLY C 379 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N SER C 384 " --> pdb=" O ARG C 381 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N GLU C 387 " --> pdb=" O SER C 384 " (cutoff:3.500A) Processing helix chain 'C' and resid 413 through 415 No H-bonds generated for 'chain 'C' and resid 413 through 415' Processing helix chain 'C' and resid 420 through 426 Processing helix chain 'C' and resid 437 through 441 Processing helix chain 'C' and resid 458 through 468 removed outlier: 4.057A pdb=" N GLU C 463 " --> pdb=" O ARG C 459 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N TYR C 464 " --> pdb=" O ALA C 460 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N LYS C 467 " --> pdb=" O GLU C 463 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N HIS C 468 " --> pdb=" O TYR C 464 " (cutoff:3.500A) Processing helix chain 'C' and resid 471 through 496 removed outlier: 3.962A pdb=" N ILE C 492 " --> pdb=" O ASP C 488 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU C 495 " --> pdb=" O GLU C 491 " (cutoff:3.500A) Processing helix chain 'C' and resid 503 through 518 Processing helix chain 'C' and resid 534 through 558 Processing helix chain 'C' and resid 567 through 573 Processing helix chain 'C' and resid 575 through 586 removed outlier: 4.968A pdb=" N LYS C 585 " --> pdb=" O LEU C 581 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N PHE C 586 " --> pdb=" O SER C 582 " (cutoff:3.500A) Processing helix chain 'C' and resid 594 through 615 Processing helix chain 'D' and resid 125 through 127 No H-bonds generated for 'chain 'D' and resid 125 through 127' Processing helix chain 'D' and resid 160 through 162 No H-bonds generated for 'chain 'D' and resid 160 through 162' Processing helix chain 'D' and resid 175 through 178 No H-bonds generated for 'chain 'D' and resid 175 through 178' Processing helix chain 'D' and resid 199 through 209 Processing helix chain 'D' and resid 238 through 250 Processing helix chain 'D' and resid 254 through 256 No H-bonds generated for 'chain 'D' and resid 254 through 256' Processing helix chain 'D' and resid 268 through 287 removed outlier: 3.642A pdb=" N THR D 274 " --> pdb=" O ARG D 271 " (cutoff:3.500A) Proline residue: D 275 - end of helix removed outlier: 3.527A pdb=" N LEU D 285 " --> pdb=" O ALA D 282 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA D 286 " --> pdb=" O GLU D 283 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N TYR D 287 " --> pdb=" O PHE D 284 " (cutoff:3.500A) Processing helix chain 'D' and resid 300 through 313 removed outlier: 3.703A pdb=" N ALA D 306 " --> pdb=" O SER D 302 " (cutoff:3.500A) Processing helix chain 'D' and resid 320 through 322 No H-bonds generated for 'chain 'D' and resid 320 through 322' Processing helix chain 'D' and resid 325 through 335 removed outlier: 4.203A pdb=" N TYR D 328 " --> pdb=" O GLY D 325 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU D 331 " --> pdb=" O TYR D 328 " (cutoff:3.500A) Processing helix chain 'D' and resid 357 through 359 No H-bonds generated for 'chain 'D' and resid 357 through 359' Processing helix chain 'D' and resid 364 through 372 Processing helix chain 'D' and resid 381 through 385 Processing helix chain 'D' and resid 402 through 405 No H-bonds generated for 'chain 'D' and resid 402 through 405' Processing helix chain 'D' and resid 415 through 438 removed outlier: 3.897A pdb=" N ALA D 437 " --> pdb=" O GLN D 433 " (cutoff:3.500A) Processing helix chain 'D' and resid 441 through 443 No H-bonds generated for 'chain 'D' and resid 441 through 443' Processing helix chain 'D' and resid 446 through 461 removed outlier: 3.644A pdb=" N LYS D 460 " --> pdb=" O GLN D 456 " (cutoff:3.500A) Processing helix chain 'D' and resid 473 through 486 removed outlier: 3.605A pdb=" N ILE D 479 " --> pdb=" O GLU D 475 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ILE D 486 " --> pdb=" O GLN D 482 " (cutoff:3.500A) Processing helix chain 'D' and resid 489 through 491 No H-bonds generated for 'chain 'D' and resid 489 through 491' Processing helix chain 'D' and resid 497 through 503 Processing helix chain 'E' and resid 125 through 127 No H-bonds generated for 'chain 'E' and resid 125 through 127' Processing helix chain 'E' and resid 175 through 178 No H-bonds generated for 'chain 'E' and resid 175 through 178' Processing helix chain 'E' and resid 199 through 209 Processing helix chain 'E' and resid 238 through 249 Processing helix chain 'E' and resid 253 through 256 Processing helix chain 'E' and resid 268 through 287 Proline residue: E 275 - end of helix Processing helix chain 'E' and resid 300 through 313 Processing helix chain 'E' and resid 320 through 322 No H-bonds generated for 'chain 'E' and resid 320 through 322' Processing helix chain 'E' and resid 325 through 335 removed outlier: 4.215A pdb=" N TYR E 328 " --> pdb=" O GLY E 325 " (cutoff:3.500A) Processing helix chain 'E' and resid 357 through 359 No H-bonds generated for 'chain 'E' and resid 357 through 359' Processing helix chain 'E' and resid 364 through 372 Processing helix chain 'E' and resid 381 through 385 Processing helix chain 'E' and resid 402 through 405 No H-bonds generated for 'chain 'E' and resid 402 through 405' Processing helix chain 'E' and resid 415 through 439 removed outlier: 3.585A pdb=" N VAL E 438 " --> pdb=" O ALA E 434 " (cutoff:3.500A) Processing helix chain 'E' and resid 441 through 443 No H-bonds generated for 'chain 'E' and resid 441 through 443' Processing helix chain 'E' and resid 446 through 461 Processing helix chain 'E' and resid 473 through 486 removed outlier: 4.159A pdb=" N ILE E 486 " --> pdb=" O GLN E 482 " (cutoff:3.500A) Processing helix chain 'E' and resid 489 through 491 No H-bonds generated for 'chain 'E' and resid 489 through 491' Processing helix chain 'E' and resid 497 through 503 Processing helix chain 'F' and resid 125 through 127 No H-bonds generated for 'chain 'F' and resid 125 through 127' Processing helix chain 'F' and resid 175 through 178 No H-bonds generated for 'chain 'F' and resid 175 through 178' Processing helix chain 'F' and resid 199 through 209 Processing helix chain 'F' and resid 238 through 251 Processing helix chain 'F' and resid 269 through 287 Proline residue: F 275 - end of helix removed outlier: 3.712A pdb=" N GLU F 283 " --> pdb=" O THR F 280 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA F 286 " --> pdb=" O GLU F 283 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR F 287 " --> pdb=" O PHE F 284 " (cutoff:3.500A) Processing helix chain 'F' and resid 300 through 314 Processing helix chain 'F' and resid 320 through 322 No H-bonds generated for 'chain 'F' and resid 320 through 322' Processing helix chain 'F' and resid 327 through 337 removed outlier: 4.719A pdb=" N ARG F 337 " --> pdb=" O THR F 333 " (cutoff:3.500A) Processing helix chain 'F' and resid 357 through 359 No H-bonds generated for 'chain 'F' and resid 357 through 359' Processing helix chain 'F' and resid 364 through 372 Processing helix chain 'F' and resid 381 through 386 removed outlier: 4.727A pdb=" N ARG F 386 " --> pdb=" O GLN F 382 " (cutoff:3.500A) Processing helix chain 'F' and resid 402 through 405 No H-bonds generated for 'chain 'F' and resid 402 through 405' Processing helix chain 'F' and resid 415 through 439 removed outlier: 3.968A pdb=" N VAL F 438 " --> pdb=" O ALA F 434 " (cutoff:3.500A) Processing helix chain 'F' and resid 441 through 443 No H-bonds generated for 'chain 'F' and resid 441 through 443' Processing helix chain 'F' and resid 446 through 461 Processing helix chain 'F' and resid 473 through 486 removed outlier: 4.433A pdb=" N ILE F 486 " --> pdb=" O GLN F 482 " (cutoff:3.500A) Processing helix chain 'F' and resid 489 through 491 No H-bonds generated for 'chain 'F' and resid 489 through 491' Processing helix chain 'F' and resid 497 through 503 Processing helix chain 'G' and resid 15 through 28 Processing helix chain 'G' and resid 48 through 79 removed outlier: 3.816A pdb=" N ALA G 59 " --> pdb=" O SER G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 84 through 90 removed outlier: 4.548A pdb=" N GLN G 88 " --> pdb=" O ASP G 85 " (cutoff:3.500A) Processing helix chain 'G' and resid 98 through 103 Processing helix chain 'G' and resid 118 through 157 Processing helix chain 'G' and resid 166 through 168 No H-bonds generated for 'chain 'G' and resid 166 through 168' Processing helix chain 'G' and resid 172 through 174 No H-bonds generated for 'chain 'G' and resid 172 through 174' Processing helix chain 'G' and resid 191 through 203 removed outlier: 4.659A pdb=" N ASN G 195 " --> pdb=" O LYS G 191 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N ASP G 196 " --> pdb=" O LEU G 192 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N LYS G 199 " --> pdb=" O ASN G 195 " (cutoff:3.500A) removed outlier: 5.670A pdb=" N GLU G 202 " --> pdb=" O ILE G 198 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N THR G 203 " --> pdb=" O LYS G 199 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 243 removed outlier: 3.598A pdb=" N VAL G 234 " --> pdb=" O LYS G 231 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ASP G 235 " --> pdb=" O LYS G 232 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP G 236 " --> pdb=" O ALA G 233 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE G 237 " --> pdb=" O VAL G 234 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG G 238 " --> pdb=" O ASP G 235 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LYS G 240 " --> pdb=" O PHE G 237 " (cutoff:3.500A) Processing helix chain 'G' and resid 255 through 310 removed outlier: 3.959A pdb=" N LYS G 273 " --> pdb=" O SER G 269 " (cutoff:3.500A) Proline residue: G 278 - end of helix Processing helix chain 'G' and resid 328 through 342 removed outlier: 5.746A pdb=" N HIS G 341 " --> pdb=" O GLU G 337 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N LEU G 342 " --> pdb=" O LEU G 338 " (cutoff:3.500A) Processing helix chain 'G' and resid 377 through 379 No H-bonds generated for 'chain 'G' and resid 377 through 379' Processing helix chain 'H' and resid 13 through 76 removed outlier: 3.553A pdb=" N ALA H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 85 Processing helix chain 'H' and resid 101 through 103 No H-bonds generated for 'chain 'H' and resid 101 through 103' Processing helix chain 'H' and resid 128 through 174 Processing helix chain 'H' and resid 176 through 220 removed outlier: 3.764A pdb=" N LEU H 220 " --> pdb=" O SER H 216 " (cutoff:3.500A) Processing helix chain 'I' and resid 5 through 107 removed outlier: 3.546A pdb=" N LYS I 107 " --> pdb=" O SER I 103 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 127 Processing helix chain 'I' and resid 138 through 159 Proline residue: I 142 - end of helix removed outlier: 4.376A pdb=" N ILE I 152 " --> pdb=" O GLN I 149 " (cutoff:3.500A) Proline residue: I 153 - end of helix removed outlier: 3.724A pdb=" N ILE I 157 " --> pdb=" O MET I 154 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR I 159 " --> pdb=" O LYS I 156 " (cutoff:3.500A) Processing helix chain 'I' and resid 196 through 206 Processing helix chain 'I' and resid 208 through 216 Processing helix chain 'J' and resid 5 through 107 removed outlier: 3.764A pdb=" N GLU J 20 " --> pdb=" O MET J 16 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 126 removed outlier: 3.732A pdb=" N LEU J 121 " --> pdb=" O ASP J 117 " (cutoff:3.500A) Processing helix chain 'J' and resid 138 through 159 Proline residue: J 142 - end of helix removed outlier: 4.173A pdb=" N ILE J 152 " --> pdb=" O GLN J 149 " (cutoff:3.500A) Proline residue: J 153 - end of helix removed outlier: 3.553A pdb=" N ILE J 157 " --> pdb=" O MET J 154 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR J 159 " --> pdb=" O LYS J 156 " (cutoff:3.500A) Processing helix chain 'J' and resid 196 through 215 Proline residue: J 209 - end of helix Processing helix chain 'K' and resid 5 through 107 removed outlier: 4.521A pdb=" N ALA K 17 " --> pdb=" O LYS K 13 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N PHE K 18 " --> pdb=" O HIS K 14 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ILE K 19 " --> pdb=" O MET K 15 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ALA K 27 " --> pdb=" O ALA K 23 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LYS K 107 " --> pdb=" O SER K 103 " (cutoff:3.500A) Processing helix chain 'K' and resid 109 through 127 Processing helix chain 'K' and resid 141 through 159 Proline residue: K 153 - end of helix Processing helix chain 'K' and resid 196 through 216 Proline residue: K 209 - end of helix Processing helix chain 'L' and resid 14 through 22 Processing helix chain 'L' and resid 45 through 55 Processing helix chain 'L' and resid 68 through 73 Processing helix chain 'L' and resid 75 through 80 Processing helix chain 'L' and resid 106 through 108 No H-bonds generated for 'chain 'L' and resid 106 through 108' Processing helix chain 'M' and resid 6 through 104 removed outlier: 3.654A pdb=" N ALA M 36 " --> pdb=" O ARG M 32 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N LYS M 37 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N GLU M 38 " --> pdb=" O LYS M 34 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N GLN M 41 " --> pdb=" O LYS M 37 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N ALA M 42 " --> pdb=" O GLU M 38 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N GLU M 43 " --> pdb=" O GLU M 39 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N ASP M 93 " --> pdb=" O GLU M 89 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N GLU M 94 " --> pdb=" O GLN M 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 4 through 104 removed outlier: 5.421A pdb=" N ASP N 93 " --> pdb=" O GLU N 89 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N GLU N 94 " --> pdb=" O GLN N 90 " (cutoff:3.500A) Processing helix chain 'O' and resid 5 through 104 removed outlier: 4.140A pdb=" N ALA O 14 " --> pdb=" O GLN O 10 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLU O 15 " --> pdb=" O LEU O 11 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ALA O 42 " --> pdb=" O GLU O 38 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLU O 45 " --> pdb=" O GLN O 41 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N ASP O 93 " --> pdb=" O GLU O 89 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N GLU O 94 " --> pdb=" O GLN O 90 " (cutoff:3.500A) Processing helix chain 'P' and resid 18 through 28 Processing helix chain 'P' and resid 33 through 38 Processing helix chain 'P' and resid 44 through 54 removed outlier: 3.626A pdb=" N GLU P 54 " --> pdb=" O ILE P 50 " (cutoff:3.500A) Processing helix chain 'P' and resid 59 through 68 Processing helix chain 'P' and resid 70 through 82 Processing helix chain 'P' and resid 87 through 103 Processing helix chain 'P' and resid 105 through 117 removed outlier: 3.537A pdb=" N ASP P 113 " --> pdb=" O ILE P 110 " (cutoff:3.500A) Processing helix chain 'P' and resid 123 through 131 Proline residue: P 128 - end of helix removed outlier: 4.375A pdb=" N ASN P 131 " --> pdb=" O LEU P 127 " (cutoff:3.500A) Processing helix chain 'P' and resid 135 through 151 Processing helix chain 'P' and resid 158 through 174 removed outlier: 3.635A pdb=" N SER P 174 " --> pdb=" O THR P 170 " (cutoff:3.500A) Processing helix chain 'P' and resid 193 through 210 Processing helix chain 'P' and resid 212 through 220 removed outlier: 4.409A pdb=" N GLU P 220 " --> pdb=" O PHE P 216 " (cutoff:3.500A) Processing helix chain 'P' and resid 223 through 232 Processing helix chain 'P' and resid 237 through 252 removed outlier: 3.575A pdb=" N PHE P 252 " --> pdb=" O TRP P 248 " (cutoff:3.500A) Processing helix chain 'P' and resid 254 through 263 removed outlier: 4.143A pdb=" N ARG P 261 " --> pdb=" O CYS P 257 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N ARG P 262 " --> pdb=" O GLU P 258 " (cutoff:3.500A) removed outlier: 5.873A pdb=" N TYR P 263 " --> pdb=" O HIS P 259 " (cutoff:3.500A) Processing helix chain 'P' and resid 265 through 275 Processing helix chain 'P' and resid 279 through 295 Processing helix chain 'P' and resid 299 through 311 Processing helix chain 'P' and resid 314 through 322 Processing helix chain 'P' and resid 330 through 349 Processing helix chain 'P' and resid 352 through 360 Processing helix chain 'P' and resid 368 through 371 Processing helix chain 'P' and resid 373 through 400 removed outlier: 6.933A pdb=" N VAL P 381 " --> pdb=" O ARG P 377 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N ARG P 382 " --> pdb=" O GLU P 378 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU P 383 " --> pdb=" O ASN P 379 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N ASN P 384 " --> pdb=" O ALA P 380 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLU P 385 " --> pdb=" O VAL P 381 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N LYS P 386 " --> pdb=" O ARG P 382 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N ASN P 387 " --> pdb=" O LEU P 383 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N LEU P 390 " --> pdb=" O LYS P 386 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N LEU P 391 " --> pdb=" O ASN P 387 " (cutoff:3.500A) Processing helix chain 'P' and resid 404 through 420 Processing helix chain 'P' and resid 422 through 430 removed outlier: 3.716A pdb=" N ARG P 426 " --> pdb=" O ARG P 423 " (cutoff:3.500A) Processing helix chain 'P' and resid 433 through 442 removed outlier: 4.604A pdb=" N HIS P 442 " --> pdb=" O MET P 438 " (cutoff:3.500A) Processing helix chain 'P' and resid 446 through 460 Processing helix chain 'Q' and resid 15 through 36 Processing helix chain 'Q' and resid 43 through 57 removed outlier: 5.153A pdb=" N ASP Q 51 " --> pdb=" O GLU Q 47 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N VAL Q 52 " --> pdb=" O ASP Q 48 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N TRP Q 55 " --> pdb=" O ASP Q 51 " (cutoff:3.500A) Processing helix chain 'Q' and resid 62 through 70 Processing helix chain 'Q' and resid 78 through 97 Processing helix chain 'Q' and resid 105 through 116 Processing helix chain 'Q' and resid 125 through 142 removed outlier: 3.945A pdb=" N ASN Q 142 " --> pdb=" O ASP Q 138 " (cutoff:3.500A) Processing helix chain 'Q' and resid 147 through 166 Processing helix chain 'Q' and resid 173 through 187 Processing helix chain 'Q' and resid 193 through 206 Processing helix chain 'Q' and resid 219 through 233 Processing helix chain 'Q' and resid 240 through 251 removed outlier: 3.599A pdb=" N LYS Q 245 " --> pdb=" O VAL Q 241 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N SER Q 251 " --> pdb=" O SER Q 247 " (cutoff:3.500A) Processing helix chain 'Q' and resid 257 through 273 removed outlier: 3.503A pdb=" N ARG Q 265 " --> pdb=" O ASP Q 261 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ASN Q 270 " --> pdb=" O ILE Q 266 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N LEU Q 273 " --> pdb=" O GLU Q 269 " (cutoff:3.500A) Processing helix chain 'R' and resid 15 through 36 removed outlier: 3.534A pdb=" N ALA R 30 " --> pdb=" O ILE R 26 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 57 removed outlier: 3.521A pdb=" N TYR R 49 " --> pdb=" O ILE R 45 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N ASP R 51 " --> pdb=" O GLU R 47 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N VAL R 52 " --> pdb=" O ASP R 48 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N TRP R 55 " --> pdb=" O ASP R 51 " (cutoff:3.500A) Processing helix chain 'R' and resid 62 through 70 Processing helix chain 'R' and resid 78 through 97 Processing helix chain 'R' and resid 105 through 117 Processing helix chain 'R' and resid 125 through 142 removed outlier: 3.653A pdb=" N TYR R 139 " --> pdb=" O GLN R 135 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N LEU R 140 " --> pdb=" O LEU R 136 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N LYS R 141 " --> pdb=" O THR R 137 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ASN R 142 " --> pdb=" O ASP R 138 " (cutoff:3.500A) Processing helix chain 'R' and resid 147 through 166 Processing helix chain 'R' and resid 173 through 187 Processing helix chain 'R' and resid 193 through 206 Processing helix chain 'R' and resid 219 through 236 Proline residue: R 235 - end of helix Processing helix chain 'R' and resid 240 through 251 removed outlier: 4.036A pdb=" N LEU R 249 " --> pdb=" O LYS R 245 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N SER R 250 " --> pdb=" O LEU R 246 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N SER R 251 " --> pdb=" O SER R 247 " (cutoff:3.500A) Processing helix chain 'R' and resid 257 through 272 removed outlier: 3.772A pdb=" N LYS R 272 " --> pdb=" O LYS R 268 " (cutoff:3.500A) Processing helix chain 'S' and resid 10 through 12 No H-bonds generated for 'chain 'S' and resid 10 through 12' Processing helix chain 'S' and resid 15 through 36 Processing helix chain 'S' and resid 43 through 57 removed outlier: 3.512A pdb=" N TYR S 49 " --> pdb=" O ILE S 45 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N ASP S 51 " --> pdb=" O GLU S 47 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N VAL S 52 " --> pdb=" O ASP S 48 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N TRP S 55 " --> pdb=" O ASP S 51 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ALA S 56 " --> pdb=" O VAL S 52 " (cutoff:3.500A) Processing helix chain 'S' and resid 62 through 70 Processing helix chain 'S' and resid 78 through 97 Processing helix chain 'S' and resid 99 through 101 No H-bonds generated for 'chain 'S' and resid 99 through 101' Processing helix chain 'S' and resid 105 through 117 Processing helix chain 'S' and resid 121 through 123 No H-bonds generated for 'chain 'S' and resid 121 through 123' Processing helix chain 'S' and resid 125 through 142 Processing helix chain 'S' and resid 147 through 166 Processing helix chain 'S' and resid 173 through 187 Processing helix chain 'S' and resid 193 through 206 Processing helix chain 'S' and resid 219 through 234 removed outlier: 3.541A pdb=" N ALA S 233 " --> pdb=" O MET S 229 " (cutoff:3.500A) Processing helix chain 'S' and resid 240 through 251 removed outlier: 4.091A pdb=" N SER S 251 " --> pdb=" O SER S 247 " (cutoff:3.500A) Processing helix chain 'S' and resid 257 through 273 Processing helix chain 'a' and resid 19 through 32 removed outlier: 4.497A pdb=" N TYR a 23 " --> pdb=" O SER a 19 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N CYS a 24 " --> pdb=" O GLU a 20 " (cutoff:3.500A) Processing helix chain 'a' and resid 52 through 74 Processing helix chain 'a' and resid 93 through 137 removed outlier: 4.307A pdb=" N GLN a 137 " --> pdb=" O ARG a 133 " (cutoff:3.500A) Processing helix chain 'a' and resid 177 through 190 Proline residue: a 181 - end of helix removed outlier: 3.632A pdb=" N GLU a 184 " --> pdb=" O PRO a 181 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG a 185 " --> pdb=" O THR a 182 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL a 190 " --> pdb=" O LEU a 187 " (cutoff:3.500A) Processing helix chain 'a' and resid 226 through 239 Processing helix chain 'a' and resid 251 through 309 removed outlier: 3.718A pdb=" N GLU a 256 " --> pdb=" O GLN a 252 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ARG a 291 " --> pdb=" O ALA a 287 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL a 292 " --> pdb=" O LYS a 288 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU a 309 " --> pdb=" O HIS a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 327 through 342 removed outlier: 4.918A pdb=" N ASP a 331 " --> pdb=" O THR a 328 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE a 333 " --> pdb=" O LEU a 330 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE a 335 " --> pdb=" O SER a 332 " (cutoff:3.500A) Processing helix chain 'a' and resid 369 through 379 removed outlier: 4.633A pdb=" N GLY a 373 " --> pdb=" O LYS a 369 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N PHE a 374 " --> pdb=" O PHE a 370 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N VAL a 378 " --> pdb=" O PHE a 374 " (cutoff:3.500A) Processing helix chain 'a' and resid 392 through 407 removed outlier: 4.274A pdb=" N ILE a 397 " --> pdb=" O PRO a 393 " (cutoff:3.500A) Proline residue: a 400 - end of helix Processing helix chain 'a' and resid 410 through 425 Processing helix chain 'a' and resid 427 through 432 removed outlier: 4.313A pdb=" N SER a 432 " --> pdb=" O SER a 428 " (cutoff:3.500A) Processing helix chain 'a' and resid 438 through 445 Processing helix chain 'a' and resid 447 through 463 Processing helix chain 'a' and resid 482 through 485 No H-bonds generated for 'chain 'a' and resid 482 through 485' Processing helix chain 'a' and resid 491 through 499 Processing helix chain 'a' and resid 521 through 524 Processing helix chain 'a' and resid 529 through 562 Processing helix chain 'a' and resid 566 through 571 Processing helix chain 'a' and resid 573 through 597 removed outlier: 3.622A pdb=" N TYR a 586 " --> pdb=" O SER a 582 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N THR a 596 " --> pdb=" O PHE a 592 " (cutoff:3.500A) Processing helix chain 'a' and resid 601 through 603 No H-bonds generated for 'chain 'a' and resid 601 through 603' Processing helix chain 'a' and resid 609 through 618 Processing helix chain 'a' and resid 633 through 665 removed outlier: 4.152A pdb=" N VAL a 648 " --> pdb=" O ALA a 644 " (cutoff:3.500A) Proline residue: a 649 - end of helix removed outlier: 5.341A pdb=" N LYS a 655 " --> pdb=" O MET a 651 " (cutoff:3.500A) Proline residue: a 656 - end of helix Processing helix chain 'a' and resid 714 through 764 removed outlier: 3.896A pdb=" N ILE a 733 " --> pdb=" O CYS a 729 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N TYR a 739 " --> pdb=" O ASN a 735 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N LEU a 740 " --> pdb=" O THR a 736 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ARG a 741 " --> pdb=" O ALA a 737 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N LEU a 742 " --> pdb=" O SER a 738 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N TRP a 743 " --> pdb=" O TYR a 739 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N HIS a 762 " --> pdb=" O THR a 758 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N ILE a 763 " --> pdb=" O MET a 759 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLY a 764 " --> pdb=" O VAL a 760 " (cutoff:3.500A) Processing helix chain 'a' and resid 769 through 790 removed outlier: 3.626A pdb=" N PHE a 777 " --> pdb=" O GLY a 773 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N PHE a 778 " --> pdb=" O LEU a 774 " (cutoff:3.500A) Processing helix chain 'a' and resid 794 through 808 Processing helix chain 'a' and resid 812 through 814 No H-bonds generated for 'chain 'a' and resid 812 through 814' Processing helix chain 'a' and resid 828 through 830 No H-bonds generated for 'chain 'a' and resid 828 through 830' Processing helix chain 'b' and resid 3 through 28 Processing helix chain 'b' and resid 37 through 43 Processing helix chain 'b' and resid 46 through 80 removed outlier: 3.702A pdb=" N SER b 61 " --> pdb=" O ALA b 57 " (cutoff:3.500A) Processing helix chain 'b' and resid 84 through 114 removed outlier: 3.670A pdb=" N LYS b 87 " --> pdb=" O PRO b 84 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N THR b 88 " --> pdb=" O ARG b 85 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS b 89 " --> pdb=" O ILE b 86 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ASN b 90 " --> pdb=" O LYS b 87 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N PHE b 96 " --> pdb=" O SER b 93 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N TYR b 103 " --> pdb=" O VAL b 100 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE b 106 " --> pdb=" O TYR b 103 " (cutoff:3.500A) Processing helix chain 'b' and resid 123 through 126 No H-bonds generated for 'chain 'b' and resid 123 through 126' Processing helix chain 'b' and resid 128 through 168 removed outlier: 3.751A pdb=" N GLN b 168 " --> pdb=" O LEU b 164 " (cutoff:3.500A) Processing helix chain 'b' and resid 170 through 198 removed outlier: 4.464A pdb=" N VAL b 174 " --> pdb=" O SER b 171 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ILE b 178 " --> pdb=" O LYS b 175 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ALA b 185 " --> pdb=" O PHE b 182 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL b 193 " --> pdb=" O GLY b 190 " (cutoff:3.500A) Processing helix chain 'c' and resid 310 through 312 No H-bonds generated for 'chain 'c' and resid 310 through 312' Processing helix chain 'c' and resid 372 through 374 No H-bonds generated for 'chain 'c' and resid 372 through 374' Processing helix chain 'c' and resid 417 through 441 removed outlier: 4.096A pdb=" N PHE c 428 " --> pdb=" O LEU c 424 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N PHE c 431 " --> pdb=" O LEU c 427 " (cutoff:3.500A) Processing helix chain 'd' and resid 5 through 11 removed outlier: 6.284A pdb=" N ASN d 10 " --> pdb=" O LEU d 7 " (cutoff:3.500A) Processing helix chain 'd' and resid 14 through 25 Processing helix chain 'd' and resid 30 through 38 removed outlier: 4.389A pdb=" N GLN d 38 " --> pdb=" O LEU d 34 " (cutoff:3.500A) Processing helix chain 'd' and resid 42 through 51 removed outlier: 3.885A pdb=" N SER d 51 " --> pdb=" O LEU d 47 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 86 removed outlier: 3.896A pdb=" N MET d 85 " --> pdb=" O GLU d 81 " (cutoff:3.500A) Processing helix chain 'd' and resid 91 through 117 removed outlier: 4.403A pdb=" N PHE d 96 " --> pdb=" O PRO d 92 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N SER d 103 " --> pdb=" O PHE d 99 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N TYR d 104 " --> pdb=" O ILE d 100 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N ASP d 107 " --> pdb=" O SER d 103 " (cutoff:3.500A) Processing helix chain 'd' and resid 122 through 125 Processing helix chain 'd' and resid 131 through 133 No H-bonds generated for 'chain 'd' and resid 131 through 133' Processing helix chain 'd' and resid 139 through 143 Processing helix chain 'd' and resid 147 through 157 Processing helix chain 'd' and resid 159 through 167 removed outlier: 4.163A pdb=" N ALA d 162 " --> pdb=" O PRO d 159 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLN d 165 " --> pdb=" O ALA d 162 " (cutoff:3.500A) Processing helix chain 'd' and resid 170 through 175 removed outlier: 3.546A pdb=" N ASP d 174 " --> pdb=" O GLU d 170 " (cutoff:3.500A) Processing helix chain 'd' and resid 178 through 199 Processing helix chain 'd' and resid 203 through 227 Proline residue: d 210 - end of helix Processing helix chain 'd' and resid 234 through 240 Processing helix chain 'd' and resid 246 through 249 Proline residue: d 249 - end of helix No H-bonds generated for 'chain 'd' and resid 246 through 249' Processing helix chain 'd' and resid 251 through 257 Processing helix chain 'd' and resid 261 through 270 removed outlier: 3.656A pdb=" N TYR d 270 " --> pdb=" O ASN d 266 " (cutoff:3.500A) Processing helix chain 'd' and resid 272 through 280 removed outlier: 4.305A pdb=" N LEU d 277 " --> pdb=" O GLU d 273 " (cutoff:3.500A) Processing helix chain 'd' and resid 290 through 307 removed outlier: 3.878A pdb=" N LEU d 307 " --> pdb=" O LYS d 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 312 through 337 removed outlier: 3.514A pdb=" N ALA d 317 " --> pdb=" O VAL d 314 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LYS d 320 " --> pdb=" O ALA d 317 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL d 330 " --> pdb=" O ARG d 327 " (cutoff:3.500A) Processing helix chain 'd' and resid 341 through 346 removed outlier: 5.088A pdb=" N ASP d 345 " --> pdb=" O ALA d 342 " (cutoff:3.500A) Processing helix chain 'e' and resid 6 through 27 removed outlier: 3.608A pdb=" N GLY e 24 " --> pdb=" O ILE e 20 " (cutoff:3.500A) Proline residue: e 25 - end of helix Processing helix chain 'e' and resid 34 through 59 Processing helix chain 'e' and resid 70 through 77 removed outlier: 3.673A pdb=" N ARG e 77 " --> pdb=" O ILE e 73 " (cutoff:3.500A) Processing helix chain 'f' and resid 9 through 34 Processing helix chain 'f' and resid 38 through 43 removed outlier: 4.399A pdb=" N GLU f 42 " --> pdb=" O VAL f 39 " (cutoff:3.500A) Processing helix chain 'f' and resid 48 through 51 removed outlier: 3.869A pdb=" N PHE f 51 " --> pdb=" O GLU f 48 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 48 through 51' Processing helix chain 'f' and resid 56 through 89 removed outlier: 4.252A pdb=" N ARG f 88 " --> pdb=" O PHE f 84 " (cutoff:3.500A) Processing helix chain 'g' and resid 11 through 45 removed outlier: 3.658A pdb=" N PHE g 14 " --> pdb=" O SER g 11 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY g 15 " --> pdb=" O SER g 12 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA g 22 " --> pdb=" O ALA g 19 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE g 25 " --> pdb=" O ALA g 22 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N SER g 26 " --> pdb=" O MET g 23 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LYS g 36 " --> pdb=" O GLY g 33 " (cutoff:3.500A) Processing helix chain 'g' and resid 49 through 55 removed outlier: 4.534A pdb=" N MET g 53 " --> pdb=" O GLU g 50 " (cutoff:3.500A) Processing helix chain 'g' and resid 57 through 79 Processing helix chain 'g' and resid 86 through 123 removed outlier: 3.592A pdb=" N GLN g 123 " --> pdb=" O ARG g 119 " (cutoff:3.500A) Processing helix chain 'g' and resid 125 through 154 removed outlier: 4.441A pdb=" N VAL g 129 " --> pdb=" O ARG g 126 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL g 148 " --> pdb=" O GLY g 145 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LEU g 152 " --> pdb=" O ALA g 149 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER g 153 " --> pdb=" O LEU g 150 " (cutoff:3.500A) Processing helix chain 'h' and resid 11 through 47 removed outlier: 3.694A pdb=" N PHE h 14 " --> pdb=" O SER h 11 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N SER h 20 " --> pdb=" O MET h 17 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL h 24 " --> pdb=" O SER h 21 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N PHE h 25 " --> pdb=" O ALA h 22 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER h 26 " --> pdb=" O MET h 23 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLY h 33 " --> pdb=" O ALA h 30 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N THR h 34 " --> pdb=" O ALA h 31 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS h 36 " --> pdb=" O GLY h 33 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLY h 38 " --> pdb=" O ALA h 35 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SER h 45 " --> pdb=" O ALA h 42 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N VAL h 46 " --> pdb=" O ALA h 43 " (cutoff:3.500A) Processing helix chain 'h' and resid 49 through 55 removed outlier: 4.443A pdb=" N MET h 53 " --> pdb=" O GLU h 50 " (cutoff:3.500A) Processing helix chain 'h' and resid 57 through 79 removed outlier: 3.664A pdb=" N SER h 79 " --> pdb=" O LEU h 75 " (cutoff:3.500A) Processing helix chain 'h' and resid 86 through 123 removed outlier: 3.732A pdb=" N ALA h 122 " --> pdb=" O VAL h 118 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLN h 123 " --> pdb=" O ARG h 119 " (cutoff:3.500A) Processing helix chain 'h' and resid 125 through 154 removed outlier: 3.655A pdb=" N VAL h 129 " --> pdb=" O ARG h 126 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VAL h 140 " --> pdb=" O PHE h 137 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU h 141 " --> pdb=" O ALA h 138 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL h 148 " --> pdb=" O GLY h 145 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU h 152 " --> pdb=" O ALA h 149 " (cutoff:3.500A) Processing helix chain 'i' and resid 11 through 45 removed outlier: 3.621A pdb=" N PHE i 14 " --> pdb=" O SER i 11 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL i 24 " --> pdb=" O SER i 21 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N PHE i 25 " --> pdb=" O ALA i 22 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLY i 33 " --> pdb=" O ALA i 30 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LYS i 36 " --> pdb=" O GLY i 33 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA i 42 " --> pdb=" O THR i 39 " (cutoff:3.500A) Processing helix chain 'i' and resid 52 through 79 removed outlier: 5.493A pdb=" N ILE i 57 " --> pdb=" O MET i 53 " (cutoff:3.500A) Proline residue: i 58 - end of helix Processing helix chain 'i' and resid 86 through 123 removed outlier: 3.725A pdb=" N GLN i 123 " --> pdb=" O ARG i 119 " (cutoff:3.500A) Processing helix chain 'i' and resid 125 through 154 removed outlier: 3.893A pdb=" N VAL i 129 " --> pdb=" O ARG i 126 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ILE i 134 " --> pdb=" O MET i 131 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N VAL i 140 " --> pdb=" O PHE i 137 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LEU i 141 " --> pdb=" O ALA i 138 " (cutoff:3.500A) Processing helix chain 'j' and resid 12 through 47 removed outlier: 3.668A pdb=" N SER j 26 " --> pdb=" O ALA j 22 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N VAL j 46 " --> pdb=" O ALA j 42 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N MET j 47 " --> pdb=" O ALA j 43 " (cutoff:3.500A) Processing helix chain 'j' and resid 49 through 55 removed outlier: 3.794A pdb=" N ILE j 52 " --> pdb=" O PRO j 49 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N MET j 53 " --> pdb=" O GLU j 50 " (cutoff:3.500A) Processing helix chain 'j' and resid 57 through 79 removed outlier: 4.105A pdb=" N ILE j 65 " --> pdb=" O MET j 61 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ALA j 66 " --> pdb=" O ALA j 62 " (cutoff:3.500A) Processing helix chain 'j' and resid 86 through 123 Processing helix chain 'j' and resid 125 through 154 removed outlier: 3.697A pdb=" N VAL j 129 " --> pdb=" O ARG j 126 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N MET j 131 " --> pdb=" O PHE j 128 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA j 138 " --> pdb=" O LEU j 135 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N VAL j 140 " --> pdb=" O PHE j 137 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N VAL j 148 " --> pdb=" O GLY j 145 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU j 152 " --> pdb=" O ALA j 149 " (cutoff:3.500A) Processing helix chain 'k' and resid 9 through 45 removed outlier: 4.420A pdb=" N SER k 12 " --> pdb=" O GLU k 9 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N PHE k 14 " --> pdb=" O SER k 11 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N SER k 20 " --> pdb=" O MET k 17 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL k 24 " --> pdb=" O SER k 21 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N PHE k 25 " --> pdb=" O ALA k 22 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLY k 33 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LYS k 36 " --> pdb=" O GLY k 33 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER k 37 " --> pdb=" O THR k 34 " (cutoff:3.500A) Processing helix chain 'k' and resid 52 through 55 No H-bonds generated for 'chain 'k' and resid 52 through 55' Processing helix chain 'k' and resid 57 through 79 Processing helix chain 'k' and resid 86 through 123 removed outlier: 3.725A pdb=" N SER k 102 " --> pdb=" O SER k 98 " (cutoff:3.500A) Processing helix chain 'k' and resid 125 through 154 removed outlier: 3.597A pdb=" N VAL k 129 " --> pdb=" O ARG k 126 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N VAL k 140 " --> pdb=" O PHE k 137 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL k 148 " --> pdb=" O GLY k 145 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU k 152 " --> pdb=" O ALA k 149 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR k 154 " --> pdb=" O ILE k 151 " (cutoff:3.500A) Processing helix chain 'l' and resid 9 through 45 removed outlier: 4.212A pdb=" N SER l 12 " --> pdb=" O GLU l 9 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N PHE l 14 " --> pdb=" O SER l 11 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER l 20 " --> pdb=" O MET l 17 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N PHE l 25 " --> pdb=" O ALA l 22 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY l 33 " --> pdb=" O ALA l 30 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS l 36 " --> pdb=" O GLY l 33 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLY l 38 " --> pdb=" O ALA l 35 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE l 41 " --> pdb=" O GLY l 38 " (cutoff:3.500A) Processing helix chain 'l' and resid 49 through 77 removed outlier: 3.877A pdb=" N ILE l 52 " --> pdb=" O PRO l 49 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N MET l 53 " --> pdb=" O GLU l 50 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N SER l 55 " --> pdb=" O ILE l 52 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE l 57 " --> pdb=" O LYS l 54 " (cutoff:3.500A) Proline residue: l 58 - end of helix removed outlier: 3.591A pdb=" N VAL l 72 " --> pdb=" O GLY l 69 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE l 76 " --> pdb=" O ALA l 73 " (cutoff:3.500A) Processing helix chain 'l' and resid 86 through 123 removed outlier: 3.801A pdb=" N GLN l 123 " --> pdb=" O ARG l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 127 through 154 removed outlier: 3.890A pdb=" N LEU l 133 " --> pdb=" O VAL l 129 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LEU l 141 " --> pdb=" O PHE l 137 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N GLY l 142 " --> pdb=" O ALA l 138 " (cutoff:3.500A) Processing helix chain 'm' and resid 9 through 47 removed outlier: 4.328A pdb=" N SER m 12 " --> pdb=" O GLU m 9 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER m 20 " --> pdb=" O MET m 17 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N PHE m 25 " --> pdb=" O ALA m 22 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS m 36 " --> pdb=" O GLY m 33 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N SER m 37 " --> pdb=" O THR m 34 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLY m 38 " --> pdb=" O ALA m 35 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL m 46 " --> pdb=" O ALA m 43 " (cutoff:3.500A) Processing helix chain 'm' and resid 51 through 79 removed outlier: 4.011A pdb=" N ILE m 56 " --> pdb=" O ILE m 52 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N ILE m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Proline residue: m 58 - end of helix removed outlier: 3.581A pdb=" N SER m 79 " --> pdb=" O LEU m 75 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 123 Processing helix chain 'm' and resid 125 through 154 removed outlier: 3.787A pdb=" N VAL m 129 " --> pdb=" O ARG m 126 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE m 134 " --> pdb=" O MET m 131 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N VAL m 140 " --> pdb=" O PHE m 137 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N VAL m 148 " --> pdb=" O GLY m 145 " (cutoff:3.500A) Processing helix chain 'n' and resid 9 through 46 removed outlier: 4.367A pdb=" N SER n 12 " --> pdb=" O GLU n 9 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N SER n 20 " --> pdb=" O MET n 17 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL n 24 " --> pdb=" O SER n 21 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N PHE n 25 " --> pdb=" O ALA n 22 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LYS n 36 " --> pdb=" O GLY n 33 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N SER n 37 " --> pdb=" O THR n 34 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLY n 38 " --> pdb=" O ALA n 35 " (cutoff:3.500A) Processing helix chain 'n' and resid 49 through 55 removed outlier: 3.972A pdb=" N MET n 53 " --> pdb=" O GLU n 50 " (cutoff:3.500A) Processing helix chain 'n' and resid 57 through 79 Processing helix chain 'n' and resid 86 through 123 Processing helix chain 'n' and resid 125 through 154 removed outlier: 3.792A pdb=" N PHE n 128 " --> pdb=" O PRO n 125 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N VAL n 129 " --> pdb=" O ARG n 126 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N VAL n 140 " --> pdb=" O PHE n 137 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL n 148 " --> pdb=" O GLY n 145 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU n 152 " --> pdb=" O ALA n 149 " (cutoff:3.500A) Processing helix chain 'o' and resid 9 through 47 removed outlier: 4.270A pdb=" N SER o 12 " --> pdb=" O GLU o 9 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N PHE o 14 " --> pdb=" O SER o 11 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER o 20 " --> pdb=" O MET o 17 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL o 24 " --> pdb=" O SER o 21 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N PHE o 25 " --> pdb=" O ALA o 22 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLY o 33 " --> pdb=" O ALA o 30 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS o 36 " --> pdb=" O GLY o 33 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER o 37 " --> pdb=" O THR o 34 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL o 46 " --> pdb=" O ALA o 43 " (cutoff:3.500A) Processing helix chain 'o' and resid 49 through 55 removed outlier: 3.741A pdb=" N ILE o 52 " --> pdb=" O PRO o 49 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N MET o 53 " --> pdb=" O GLU o 50 " (cutoff:3.500A) Processing helix chain 'o' and resid 57 through 79 Processing helix chain 'o' and resid 86 through 123 removed outlier: 3.522A pdb=" N SER o 102 " --> pdb=" O SER o 98 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLN o 123 " --> pdb=" O ARG o 119 " (cutoff:3.500A) Processing helix chain 'o' and resid 125 through 153 removed outlier: 3.837A pdb=" N VAL o 129 " --> pdb=" O ARG o 126 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N VAL o 140 " --> pdb=" O PHE o 137 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VAL o 148 " --> pdb=" O GLY o 145 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU o 152 " --> pdb=" O ALA o 149 " (cutoff:3.500A) Processing helix chain 'p' and resid 303 through 329 removed outlier: 3.792A pdb=" N TRP p 312 " --> pdb=" O ASN p 308 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 78 through 80 removed outlier: 6.397A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 6.030A pdb=" N GLN A 65 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ILE A 54 " --> pdb=" O GLN A 65 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 7.509A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 7.419A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 87 through 91 Processing sheet with id= C, first strand: chain 'A' and resid 183 through 185 removed outlier: 7.108A pdb=" N ILE A 166 " --> pdb=" O TYR A 153 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ILE A 155 " --> pdb=" O HIS A 164 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N HIS A 164 " --> pdb=" O ILE A 155 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 199 through 203 removed outlier: 6.197A pdb=" N GLU A 195 " --> pdb=" O VAL A 176 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N VAL A 176 " --> pdb=" O GLU A 195 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 431 through 433 removed outlier: 7.730A pdb=" N THR A 246 " --> pdb=" O VAL A 404 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N ILE A 406 " --> pdb=" O THR A 246 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N ILE A 248 " --> pdb=" O ILE A 406 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N GLY A 408 " --> pdb=" O ILE A 248 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'A' and resid 295 through 298 Processing sheet with id= G, first strand: chain 'A' and resid 390 through 393 Processing sheet with id= H, first strand: chain 'B' and resid 18 through 20 removed outlier: 6.686A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 5.926A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'B' and resid 87 through 90 Processing sheet with id= J, first strand: chain 'B' and resid 183 through 185 removed outlier: 6.918A pdb=" N ILE B 166 " --> pdb=" O TYR B 153 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE B 155 " --> pdb=" O HIS B 164 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N HIS B 164 " --> pdb=" O ILE B 155 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'B' and resid 219 through 221 removed outlier: 4.049A pdb=" N ARG B 391 " --> pdb=" O LEU B 221 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N VAL B 271 " --> pdb=" O SER B 345 " (cutoff:3.500A) removed outlier: 7.700A pdb=" N MET B 347 " --> pdb=" O VAL B 271 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N ILE B 273 " --> pdb=" O MET B 347 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'B' and resid 406 through 410 removed outlier: 3.562A pdb=" N ILE B 248 " --> pdb=" O GLY B 408 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N VAL B 431 " --> pdb=" O ALA B 247 " (cutoff:3.500A) removed outlier: 8.552A pdb=" N TRP B 433 " --> pdb=" O PRO B 249 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'B' and resid 295 through 298 Processing sheet with id= N, first strand: chain 'B' and resid 175 through 179 removed outlier: 6.427A pdb=" N GLU B 193 " --> pdb=" O THR B 177 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ILE B 179 " --> pdb=" O VAL B 191 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL B 191 " --> pdb=" O ILE B 179 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N LEU B 203 " --> pdb=" O VAL B 191 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N GLU B 193 " --> pdb=" O GLU B 201 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N GLU B 201 " --> pdb=" O GLU B 193 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N GLU B 195 " --> pdb=" O VAL B 199 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N VAL B 199 " --> pdb=" O GLU B 195 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'C' and resid 78 through 80 removed outlier: 6.423A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N GLN C 65 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ILE C 54 " --> pdb=" O GLN C 65 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'C' and resid 87 through 91 Processing sheet with id= Q, first strand: chain 'C' and resid 183 through 185 removed outlier: 6.916A pdb=" N ILE C 166 " --> pdb=" O TYR C 153 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ILE C 155 " --> pdb=" O HIS C 164 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N HIS C 164 " --> pdb=" O ILE C 155 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'C' and resid 146 through 148 removed outlier: 6.495A pdb=" N GLU C 193 " --> pdb=" O THR C 177 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'C' and resid 219 through 221 removed outlier: 4.313A pdb=" N ARG C 391 " --> pdb=" O LEU C 221 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N VAL C 271 " --> pdb=" O SER C 345 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N MET C 347 " --> pdb=" O VAL C 271 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N ILE C 273 " --> pdb=" O MET C 347 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN C 314 " --> pdb=" O GLY C 276 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'C' and resid 245 through 247 removed outlier: 6.137A pdb=" N ILE C 406 " --> pdb=" O THR C 246 " (cutoff:3.500A) No H-bonds generated for sheet with id= T Processing sheet with id= U, first strand: chain 'C' and resid 295 through 298 Processing sheet with id= V, first strand: chain 'D' and resid 45 through 47 removed outlier: 3.838A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'D' and resid 120 through 123 Processing sheet with id= X, first strand: chain 'D' and resid 130 through 133 removed outlier: 3.846A pdb=" N ARG D 130 " --> pdb=" O VAL D 257 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N ILE D 229 " --> pdb=" O CYS D 258 " (cutoff:3.500A) removed outlier: 7.780A pdb=" N PHE D 260 " --> pdb=" O ILE D 229 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N PHE D 231 " --> pdb=" O PHE D 260 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N SER D 347 " --> pdb=" O VAL D 293 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N VAL D 295 " --> pdb=" O SER D 347 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N THR D 349 " --> pdb=" O VAL D 295 " (cutoff:3.500A) removed outlier: 8.204A pdb=" N LEU D 297 " --> pdb=" O THR D 349 " (cutoff:3.500A) removed outlier: 7.178A pdb=" N ILE D 351 " --> pdb=" O LEU D 297 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'D' and resid 376 through 379 removed outlier: 7.441A pdb=" N VAL D 379 " --> pdb=" O PRO D 190 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N PHE D 192 " --> pdb=" O VAL D 379 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'E' and resid 45 through 47 removed outlier: 4.015A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N VAL E 95 " --> pdb=" O LEU E 87 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N VAL E 89 " --> pdb=" O LYS E 93 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N LYS E 93 " --> pdb=" O VAL E 89 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLY E 52 " --> pdb=" O ILE E 59 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'E' and resid 120 through 123 Processing sheet with id= AB, first strand: chain 'E' and resid 130 through 133 removed outlier: 3.909A pdb=" N ARG E 130 " --> pdb=" O VAL E 257 " (cutoff:3.500A) removed outlier: 8.501A pdb=" N CYS E 258 " --> pdb=" O PHE E 227 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N ILE E 229 " --> pdb=" O CYS E 258 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N PHE E 260 " --> pdb=" O ILE E 229 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE E 231 " --> pdb=" O PHE E 260 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N HIS E 292 " --> pdb=" O ALA E 228 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N VAL E 230 " --> pdb=" O HIS E 292 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU E 294 " --> pdb=" O VAL E 230 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N ALA E 232 " --> pdb=" O LEU E 294 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ILE E 296 " --> pdb=" O ALA E 232 " (cutoff:3.500A) removed outlier: 5.983A pdb=" N SER E 347 " --> pdb=" O VAL E 293 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VAL E 295 " --> pdb=" O SER E 347 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N THR E 349 " --> pdb=" O VAL E 295 " (cutoff:3.500A) removed outlier: 7.615A pdb=" N LEU E 297 " --> pdb=" O THR E 349 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'E' and resid 376 through 378 Processing sheet with id= AD, first strand: chain 'F' and resid 50 through 54 removed outlier: 6.505A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLU F 88 " --> pdb=" O VAL F 95 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N GLN F 97 " --> pdb=" O VAL F 86 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N VAL F 86 " --> pdb=" O GLN F 97 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'F' and resid 120 through 123 Processing sheet with id= AF, first strand: chain 'F' and resid 130 through 133 removed outlier: 3.753A pdb=" N ARG F 130 " --> pdb=" O VAL F 257 " (cutoff:3.500A) removed outlier: 8.940A pdb=" N CYS F 258 " --> pdb=" O PHE F 227 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ILE F 229 " --> pdb=" O CYS F 258 " (cutoff:3.500A) removed outlier: 8.388A pdb=" N PHE F 260 " --> pdb=" O ILE F 229 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N PHE F 231 " --> pdb=" O PHE F 260 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N HIS F 292 " --> pdb=" O ALA F 228 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N VAL F 230 " --> pdb=" O HIS F 292 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N LEU F 294 " --> pdb=" O VAL F 230 " (cutoff:3.500A) removed outlier: 7.549A pdb=" N ALA F 232 " --> pdb=" O LEU F 294 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE F 296 " --> pdb=" O ALA F 232 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N SER F 347 " --> pdb=" O VAL F 293 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N VAL F 295 " --> pdb=" O SER F 347 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N THR F 349 " --> pdb=" O VAL F 295 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N LEU F 297 " --> pdb=" O THR F 349 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N ILE F 351 " --> pdb=" O LEU F 297 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'F' and resid 376 through 379 removed outlier: 7.613A pdb=" N VAL F 379 " --> pdb=" O PRO F 190 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N PHE F 192 " --> pdb=" O VAL F 379 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'G' and resid 370 through 375 removed outlier: 6.386A pdb=" N GLU G 3 " --> pdb=" O PRO G 323 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'G' and resid 182 through 190 removed outlier: 3.533A pdb=" N SER G 217 " --> pdb=" O LEU G 224 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N ASN G 226 " --> pdb=" O VAL G 215 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N VAL G 215 " --> pdb=" O ASN G 226 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N THR G 228 " --> pdb=" O SER G 213 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N SER G 213 " --> pdb=" O THR G 228 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'H' and resid 92 through 99 Processing sheet with id= AK, first strand: chain 'I' and resid 164 through 167 Processing sheet with id= AL, first strand: chain 'J' and resid 164 through 167 Processing sheet with id= AM, first strand: chain 'K' and resid 164 through 167 Processing sheet with id= AN, first strand: chain 'L' and resid 36 through 38 removed outlier: 9.159A pdb=" N LEU L 37 " --> pdb=" O ILE L 8 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N VAL L 10 " --> pdb=" O LEU L 37 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N ALA L 9 " --> pdb=" O GLY L 62 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N ILE L 64 " --> pdb=" O ALA L 9 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N ILE L 11 " --> pdb=" O ILE L 64 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ILE L 66 " --> pdb=" O ILE L 11 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N ALA L 87 " --> pdb=" O ILE L 64 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N ILE L 66 " --> pdb=" O ALA L 87 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N LEU L 89 " --> pdb=" O ILE L 66 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'a' and resid 352 through 354 Processing sheet with id= AP, first strand: chain 'a' and resid 243 through 245 removed outlier: 4.495A pdb=" N ALA a 172 " --> pdb=" O TYR a 245 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'c' and resid 394 through 396 removed outlier: 6.554A pdb=" N TYR c 254 " --> pdb=" O ARG c 260 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N LEU c 262 " --> pdb=" O VAL c 252 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N VAL c 252 " --> pdb=" O LEU c 262 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'c' and resid 275 through 278 removed outlier: 3.510A pdb=" N ASN c 267 " --> pdb=" O HIS c 391 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'c' and resid 300 through 307 removed outlier: 3.566A pdb=" N ARG c 338 " --> pdb=" O ILE c 320 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N ALA c 322 " --> pdb=" O MET c 336 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N MET c 336 " --> pdb=" O ALA c 322 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'c' and resid 338 through 342 Processing sheet with id= AU, first strand: chain 'c' and resid 362 through 364 4361 hydrogen bonds defined for protein. 11061 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: 28.07 Time building geometry restraints manager: 24.85 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 16105 1.33 - 1.45: 15322 1.45 - 1.58: 41107 1.58 - 1.70: 2 1.70 - 1.83: 723 Bond restraints: 73259 Sorted by residual: bond pdb=" C4 ADP C 801 " pdb=" C5 ADP C 801 " ideal model delta sigma weight residual 1.490 1.345 0.145 2.00e-02 2.50e+03 5.28e+01 bond pdb=" C5 ADP C 801 " pdb=" C6 ADP C 801 " ideal model delta sigma weight residual 1.490 1.388 0.102 2.00e-02 2.50e+03 2.58e+01 bond pdb=" CA PRO A 169 " pdb=" C PRO A 169 " ideal model delta sigma weight residual 1.514 1.542 -0.027 5.50e-03 3.31e+04 2.47e+01 bond pdb=" CZ ARG d 21 " pdb=" NH2 ARG d 21 " ideal model delta sigma weight residual 1.330 1.285 0.045 1.30e-02 5.92e+03 1.21e+01 bond pdb=" N VAL C 496 " pdb=" CA VAL C 496 " ideal model delta sigma weight residual 1.459 1.490 -0.031 9.10e-03 1.21e+04 1.16e+01 ... (remaining 73254 not shown) Histogram of bond angle deviations from ideal: 96.18 - 104.03: 976 104.03 - 111.88: 29853 111.88 - 119.72: 33361 119.72 - 127.57: 34313 127.57 - 135.41: 483 Bond angle restraints: 98986 Sorted by residual: angle pdb=" C LEU d 7 " pdb=" CA LEU d 7 " pdb=" CB LEU d 7 " ideal model delta sigma weight residual 110.27 122.67 -12.40 1.94e+00 2.66e-01 4.09e+01 angle pdb=" OE1 GLN a 225 " pdb=" CD GLN a 225 " pdb=" NE2 GLN a 225 " ideal model delta sigma weight residual 122.60 116.41 6.19 1.00e+00 1.00e+00 3.83e+01 angle pdb=" N LEU d 7 " pdb=" CA LEU d 7 " pdb=" CB LEU d 7 " ideal model delta sigma weight residual 110.42 99.79 10.63 1.76e+00 3.23e-01 3.65e+01 angle pdb=" CD ARG B 308 " pdb=" NE ARG B 308 " pdb=" CZ ARG B 308 " ideal model delta sigma weight residual 124.40 132.79 -8.39 1.40e+00 5.10e-01 3.59e+01 angle pdb=" CA PHE a 101 " pdb=" CB PHE a 101 " pdb=" CG PHE a 101 " ideal model delta sigma weight residual 113.80 119.66 -5.86 1.00e+00 1.00e+00 3.43e+01 ... (remaining 98981 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.05: 43147 26.05 - 52.10: 1014 52.10 - 78.15: 167 78.15 - 104.19: 53 104.19 - 130.24: 1 Dihedral angle restraints: 44382 sinusoidal: 17878 harmonic: 26504 Sorted by residual: dihedral pdb=" C5' ADP C 801 " pdb=" O5' ADP C 801 " pdb=" PA ADP C 801 " pdb=" O2A ADP C 801 " ideal model delta sinusoidal sigma weight residual 300.00 169.76 130.24 1 2.00e+01 2.50e-03 3.95e+01 dihedral pdb=" CA GLU j 9 " pdb=" C GLU j 9 " pdb=" N TYR j 10 " pdb=" CA TYR j 10 " ideal model delta harmonic sigma weight residual -180.00 -151.08 -28.92 0 5.00e+00 4.00e-02 3.35e+01 dihedral pdb=" CA VAL B 392 " pdb=" C VAL B 392 " pdb=" N LYS B 393 " pdb=" CA LYS B 393 " ideal model delta harmonic sigma weight residual 180.00 151.49 28.51 0 5.00e+00 4.00e-02 3.25e+01 ... (remaining 44379 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.081: 7666 0.081 - 0.162: 2959 0.162 - 0.243: 523 0.243 - 0.324: 77 0.324 - 0.405: 9 Chirality restraints: 11234 Sorted by residual: chirality pdb=" CA TYR h 10 " pdb=" N TYR h 10 " pdb=" C TYR h 10 " pdb=" CB TYR h 10 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.41 2.00e-01 2.50e+01 4.11e+00 chirality pdb=" CA TYR A 40 " pdb=" N TYR A 40 " pdb=" C TYR A 40 " pdb=" CB TYR A 40 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 3.99e+00 chirality pdb=" CA TYR B 40 " pdb=" N TYR B 40 " pdb=" C TYR B 40 " pdb=" CB TYR B 40 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.38 2.00e-01 2.50e+01 3.52e+00 ... (remaining 11231 not shown) Planarity restraints: 12666 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR b 26 " 0.188 2.00e-02 2.50e+03 1.01e-01 2.06e+02 pdb=" CG TYR b 26 " -0.054 2.00e-02 2.50e+03 pdb=" CD1 TYR b 26 " -0.087 2.00e-02 2.50e+03 pdb=" CD2 TYR b 26 " -0.098 2.00e-02 2.50e+03 pdb=" CE1 TYR b 26 " -0.048 2.00e-02 2.50e+03 pdb=" CE2 TYR b 26 " -0.055 2.00e-02 2.50e+03 pdb=" CZ TYR b 26 " 0.009 2.00e-02 2.50e+03 pdb=" OH TYR b 26 " 0.145 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR E 389 " 0.175 2.00e-02 2.50e+03 9.23e-02 1.70e+02 pdb=" CG TYR E 389 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 TYR E 389 " -0.090 2.00e-02 2.50e+03 pdb=" CD2 TYR E 389 " -0.080 2.00e-02 2.50e+03 pdb=" CE1 TYR E 389 " -0.038 2.00e-02 2.50e+03 pdb=" CE2 TYR E 389 " -0.043 2.00e-02 2.50e+03 pdb=" CZ TYR E 389 " 0.008 2.00e-02 2.50e+03 pdb=" OH TYR E 389 " 0.127 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 67 " 0.151 2.00e-02 2.50e+03 9.15e-02 1.68e+02 pdb=" CG TYR A 67 " -0.022 2.00e-02 2.50e+03 pdb=" CD1 TYR A 67 " -0.066 2.00e-02 2.50e+03 pdb=" CD2 TYR A 67 " -0.066 2.00e-02 2.50e+03 pdb=" CE1 TYR A 67 " -0.074 2.00e-02 2.50e+03 pdb=" CE2 TYR A 67 " -0.060 2.00e-02 2.50e+03 pdb=" CZ TYR A 67 " -0.021 2.00e-02 2.50e+03 pdb=" OH TYR A 67 " 0.159 2.00e-02 2.50e+03 ... (remaining 12663 not shown) Histogram of nonbonded interaction distances: 2.52 - 3.00: 37243 3.00 - 3.47: 80197 3.47 - 3.95: 122776 3.95 - 4.42: 138094 4.42 - 4.90: 228119 Nonbonded interactions: 606429 Sorted by model distance: nonbonded pdb=" OH TYR D 303 " pdb=" OD1 ASP D 330 " model vdw 2.519 2.440 nonbonded pdb=" OG1 THR C 257 " pdb=" O1B ADP C 801 " model vdw 2.533 2.440 nonbonded pdb=" OE1 GLU A 360 " pdb=" OG1 THR D 329 " model vdw 2.535 2.440 nonbonded pdb=" O SER h 11 " pdb=" OG SER h 89 " model vdw 2.547 2.440 nonbonded pdb=" OH TYR h 68 " pdb=" OE2 GLU h 139 " model vdw 2.549 2.440 ... (remaining 606424 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 'A' and resid 17 through 616) selection = (chain 'B' and (resid 17 through 251 or resid 256 through 616)) selection = (chain 'C' and (resid 17 through 251 or resid 256 through 616)) } ncs_group { reference = (chain 'D' and (resid 39 through 213 or resid 226 through 506)) selection = (chain 'E' and (resid 39 through 213 or resid 226 through 506)) selection = (chain 'F' and resid 39 through 506) } ncs_group { reference = chain 'I' selection = chain 'J' selection = chain 'K' } ncs_group { reference = chain 'M' selection = (chain 'N' and resid 5 through 116) selection = (chain 'O' and resid 5 through 116) } ncs_group { reference = chain 'Q' selection = (chain 'R' and resid 12 through 274) selection = (chain 'S' and resid 12 through 274) } ncs_group { reference = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.840 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 10.710 Check model and map are aligned: 0.780 Set scattering table: 0.500 Process input model: 148.080 Find NCS groups from input model: 3.160 Set up NCS constraints: 0.520 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 168.280 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7787 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 : 0.012 0.145 73259 Z= 0.797 Angle : 1.677 13.963 98986 Z= 1.140 Chirality : 0.084 0.405 11234 Planarity : 0.014 0.201 12666 Dihedral : 12.401 130.243 27350 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 0.32 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.83 % Favored : 97.12 % Rotamer: Outliers : 0.49 % Allowed : 1.93 % Favored : 97.58 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.08), residues: 9084 helix: -0.24 (0.06), residues: 5418 sheet: -0.63 (0.19), residues: 634 loop : -0.36 (0.11), residues: 3032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.118 0.022 TRP A 433 HIS 0.028 0.004 HIS d 311 PHE 0.139 0.014 PHE d 164 TYR 0.188 0.021 TYR b 26 ARG 0.018 0.002 ARG O 92 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3638 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 3600 time to evaluate : 6.106 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: A 95 MET cc_start: 0.9128 (mmp) cc_final: 0.8664 (mmp) REVERT: A 171 ARG cc_start: 0.8273 (mtt180) cc_final: 0.7951 (mmt90) REVERT: A 206 VAL cc_start: 0.9586 (t) cc_final: 0.9315 (m) REVERT: A 224 ASN cc_start: 0.8891 (p0) cc_final: 0.8636 (p0) REVERT: A 232 ARG cc_start: 0.8032 (mtm-85) cc_final: 0.6944 (mtm110) REVERT: A 279 GLU cc_start: 0.7414 (tp30) cc_final: 0.6710 (tt0) REVERT: A 284 MET cc_start: 0.8846 (tpt) cc_final: 0.8178 (tpt) REVERT: A 286 GLU cc_start: 0.8197 (tt0) cc_final: 0.7958 (tp30) REVERT: A 294 LEU cc_start: 0.8661 (mt) cc_final: 0.8429 (mp) REVERT: A 350 SER cc_start: 0.8621 (t) cc_final: 0.8342 (m) REVERT: A 360 GLU cc_start: 0.7526 (tt0) cc_final: 0.7300 (tt0) REVERT: A 401 GLU cc_start: 0.7253 (mt-10) cc_final: 0.6997 (mt-10) REVERT: A 441 GLN cc_start: 0.8503 (mt0) cc_final: 0.7919 (mm110) REVERT: A 466 ASP cc_start: 0.8483 (t0) cc_final: 0.8280 (p0) REVERT: A 470 THR cc_start: 0.9109 (p) cc_final: 0.8804 (p) REVERT: A 521 GLN cc_start: 0.8590 (tt0) cc_final: 0.8142 (tp40) REVERT: A 532 CYS cc_start: 0.9119 (t) cc_final: 0.8505 (t) REVERT: A 550 MET cc_start: 0.9156 (mmm) cc_final: 0.8474 (mmm) REVERT: A 552 ARG cc_start: 0.9242 (ttt180) cc_final: 0.8667 (ttm-80) REVERT: A 573 HIS cc_start: 0.9050 (m90) cc_final: 0.8006 (t-90) REVERT: A 584 MET cc_start: 0.8090 (mtm) cc_final: 0.7499 (mtp) REVERT: A 586 PHE cc_start: 0.8543 (m-80) cc_final: 0.8233 (m-80) REVERT: A 598 LYS cc_start: 0.9315 (tttt) cc_final: 0.9106 (mtmm) REVERT: B 39 MET cc_start: 0.8573 (tpt) cc_final: 0.8349 (tpt) REVERT: B 71 SER cc_start: 0.9552 (m) cc_final: 0.9318 (t) REVERT: B 229 THR cc_start: 0.9475 (m) cc_final: 0.9156 (p) REVERT: B 248 ILE cc_start: 0.8970 (mt) cc_final: 0.8648 (pt) REVERT: B 293 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7635 (mm-30) REVERT: B 306 MET cc_start: 0.8783 (mmm) cc_final: 0.8475 (mpp) REVERT: B 309 THR cc_start: 0.9103 (t) cc_final: 0.8806 (m) REVERT: B 314 ASN cc_start: 0.8367 (m-40) cc_final: 0.8088 (m110) REVERT: B 318 MET cc_start: 0.8709 (mmm) cc_final: 0.8358 (mmm) REVERT: B 335 GLU cc_start: 0.8246 (mt-10) cc_final: 0.8016 (mm-30) REVERT: B 340 MET cc_start: 0.8862 (mtt) cc_final: 0.8337 (mtp) REVERT: B 346 MET cc_start: 0.8658 (ttt) cc_final: 0.8360 (ttt) REVERT: B 350 SER cc_start: 0.8654 (t) cc_final: 0.8169 (t) REVERT: B 405 SER cc_start: 0.8846 (m) cc_final: 0.8392 (p) REVERT: B 451 LEU cc_start: 0.9321 (mt) cc_final: 0.8774 (mt) REVERT: B 457 TYR cc_start: 0.8450 (m-80) cc_final: 0.7901 (m-80) REVERT: B 462 ASP cc_start: 0.8455 (m-30) cc_final: 0.8154 (m-30) REVERT: B 478 LYS cc_start: 0.9437 (mttt) cc_final: 0.9198 (mttt) REVERT: B 511 VAL cc_start: 0.9676 (t) cc_final: 0.9296 (p) REVERT: B 528 TYR cc_start: 0.7523 (p90) cc_final: 0.7302 (p90) REVERT: B 535 TYR cc_start: 0.7574 (m-80) cc_final: 0.7209 (m-80) REVERT: B 540 MET cc_start: 0.8441 (mtp) cc_final: 0.7865 (mtp) REVERT: B 544 MET cc_start: 0.8390 (mtt) cc_final: 0.8137 (mtt) REVERT: B 548 TYR cc_start: 0.8897 (t80) cc_final: 0.8503 (t80) REVERT: B 567 TRP cc_start: 0.8773 (t60) cc_final: 0.8061 (t60) REVERT: B 592 ASP cc_start: 0.8738 (m-30) cc_final: 0.8537 (m-30) REVERT: B 596 LYS cc_start: 0.9376 (tttt) cc_final: 0.9161 (ttpt) REVERT: B 598 LYS cc_start: 0.9348 (mttt) cc_final: 0.8946 (mttm) REVERT: C 20 TYR cc_start: 0.8447 (m-80) cc_final: 0.8242 (m-10) REVERT: C 53 GLU cc_start: 0.8027 (tt0) cc_final: 0.7768 (tt0) REVERT: C 55 ILE cc_start: 0.9424 (tp) cc_final: 0.9220 (tp) REVERT: C 95 MET cc_start: 0.8173 (mmm) cc_final: 0.7253 (mmm) REVERT: C 157 ASN cc_start: 0.8502 (m-40) cc_final: 0.8182 (m-40) REVERT: C 166 ILE cc_start: 0.9105 (tp) cc_final: 0.8815 (mt) REVERT: C 175 SER cc_start: 0.9231 (t) cc_final: 0.8964 (p) REVERT: C 188 SER cc_start: 0.9099 (m) cc_final: 0.8678 (p) REVERT: C 189 ASP cc_start: 0.7836 (m-30) cc_final: 0.7112 (m-30) REVERT: C 206 VAL cc_start: 0.9342 (t) cc_final: 0.8921 (m) REVERT: C 252 PHE cc_start: 0.8435 (p90) cc_final: 0.7971 (p90) REVERT: C 254 CYS cc_start: 0.7779 (m) cc_final: 0.7211 (m) REVERT: C 262 SER cc_start: 0.8350 (m) cc_final: 0.8006 (m) REVERT: C 270 ASP cc_start: 0.7835 (m-30) cc_final: 0.7355 (m-30) REVERT: C 286 GLU cc_start: 0.9024 (OUTLIER) cc_final: 0.8107 (tt0) REVERT: C 306 MET cc_start: 0.8498 (tpp) cc_final: 0.8204 (tpp) REVERT: C 394 CYS cc_start: 0.7767 (m) cc_final: 0.7422 (m) REVERT: C 395 LEU cc_start: 0.7548 (mt) cc_final: 0.7268 (mt) REVERT: C 441 GLN cc_start: 0.9026 (mt0) cc_final: 0.8810 (mm-40) REVERT: C 449 ASN cc_start: 0.8103 (t0) cc_final: 0.7768 (t0) REVERT: C 451 LEU cc_start: 0.8586 (tp) cc_final: 0.8232 (tp) REVERT: C 452 ILE cc_start: 0.8744 (mt) cc_final: 0.8534 (tp) REVERT: C 465 TYR cc_start: 0.8622 (m-80) cc_final: 0.8121 (m-80) REVERT: C 478 LYS cc_start: 0.8884 (mttt) cc_final: 0.8627 (tptt) REVERT: C 487 GLU cc_start: 0.8969 (tp30) cc_final: 0.8666 (pt0) REVERT: C 488 ASP cc_start: 0.9147 (m-30) cc_final: 0.8710 (m-30) REVERT: C 510 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8323 (tt0) REVERT: C 518 ASP cc_start: 0.8591 (m-30) cc_final: 0.8328 (m-30) REVERT: C 523 ASN cc_start: 0.8121 (t0) cc_final: 0.7901 (t0) REVERT: C 540 MET cc_start: 0.8531 (mtp) cc_final: 0.8174 (mtp) REVERT: D 49 THR cc_start: 0.9287 (p) cc_final: 0.9072 (p) REVERT: D 119 LEU cc_start: 0.9345 (tp) cc_final: 0.9135 (tt) REVERT: D 127 MET cc_start: 0.8219 (mtp) cc_final: 0.7837 (mtp) REVERT: D 157 PRO cc_start: 0.8382 (Cg_exo) cc_final: 0.7677 (Cg_endo) REVERT: D 245 LYS cc_start: 0.8372 (tttm) cc_final: 0.7894 (ttpt) REVERT: D 249 GLU cc_start: 0.8074 (mt-10) cc_final: 0.7825 (tm-30) REVERT: D 300 MET cc_start: 0.9183 (mmm) cc_final: 0.8873 (mmm) REVERT: D 355 THR cc_start: 0.8749 (m) cc_final: 0.8180 (p) REVERT: D 380 ASP cc_start: 0.8111 (t0) cc_final: 0.7644 (t70) REVERT: D 395 LEU cc_start: 0.9112 (tp) cc_final: 0.8830 (tt) REVERT: D 435 MET cc_start: 0.9189 (mtp) cc_final: 0.8918 (mtp) REVERT: D 436 LYS cc_start: 0.9568 (tmmt) cc_final: 0.9102 (tptt) REVERT: D 452 LEU cc_start: 0.8544 (tp) cc_final: 0.8225 (tp) REVERT: D 457 LYS cc_start: 0.9145 (mmtt) cc_final: 0.8904 (mtpp) REVERT: D 460 LYS cc_start: 0.9274 (tttt) cc_final: 0.8816 (tptp) REVERT: D 489 LYS cc_start: 0.9201 (tttt) cc_final: 0.8480 (tppt) REVERT: D 493 LYS cc_start: 0.9445 (mttt) cc_final: 0.9187 (mmtm) REVERT: E 48 LYS cc_start: 0.9083 (mttt) cc_final: 0.8830 (mttp) REVERT: E 71 ILE cc_start: 0.9188 (tp) cc_final: 0.8945 (tp) REVERT: E 149 ASP cc_start: 0.8901 (t0) cc_final: 0.8611 (t0) REVERT: E 162 CYS cc_start: 0.8415 (m) cc_final: 0.8179 (m) REVERT: E 237 ASN cc_start: 0.7941 (p0) cc_final: 0.6901 (p0) REVERT: E 250 GLU cc_start: 0.8206 (mt-10) cc_final: 0.7739 (mt-10) REVERT: E 254 MET cc_start: 0.8387 (mmm) cc_final: 0.8139 (mmt) REVERT: E 296 ILE cc_start: 0.8814 (mm) cc_final: 0.8605 (mt) REVERT: E 300 MET cc_start: 0.9203 (mmm) cc_final: 0.8956 (mmm) REVERT: E 350 GLN cc_start: 0.8563 (mt0) cc_final: 0.8299 (mt0) REVERT: E 363 HIS cc_start: 0.8110 (t-90) cc_final: 0.7253 (t-90) REVERT: E 365 ILE cc_start: 0.8601 (mt) cc_final: 0.8290 (mt) REVERT: E 395 LEU cc_start: 0.9325 (mt) cc_final: 0.8895 (mt) REVERT: E 460 LYS cc_start: 0.8923 (mttt) cc_final: 0.8608 (tptp) REVERT: E 491 MET cc_start: 0.8766 (mmm) cc_final: 0.8546 (mmm) REVERT: F 72 VAL cc_start: 0.9226 (t) cc_final: 0.8889 (p) REVERT: F 87 LEU cc_start: 0.8864 (mt) cc_final: 0.8621 (mt) REVERT: F 98 VAL cc_start: 0.9317 (t) cc_final: 0.9105 (t) REVERT: F 118 ILE cc_start: 0.9465 (pp) cc_final: 0.9156 (mm) REVERT: F 128 LEU cc_start: 0.9264 (mt) cc_final: 0.9056 (mt) REVERT: F 167 GLU cc_start: 0.8364 (OUTLIER) cc_final: 0.8142 (pm20) REVERT: F 227 PHE cc_start: 0.7787 (OUTLIER) cc_final: 0.7406 (t80) REVERT: F 234 MET cc_start: 0.8323 (mpp) cc_final: 0.7437 (mpp) REVERT: F 294 LEU cc_start: 0.8733 (tp) cc_final: 0.8084 (tp) REVERT: F 300 MET cc_start: 0.8465 (mmm) cc_final: 0.8218 (mmt) REVERT: F 302 SER cc_start: 0.9388 (m) cc_final: 0.9004 (p) REVERT: F 327 MET cc_start: 0.8942 (ttt) cc_final: 0.8488 (ttm) REVERT: F 345 ASN cc_start: 0.8575 (m-40) cc_final: 0.8282 (m110) REVERT: F 347 SER cc_start: 0.9027 (OUTLIER) cc_final: 0.8775 (t) REVERT: F 361 ILE cc_start: 0.8484 (tp) cc_final: 0.7951 (tt) REVERT: F 374 GLU cc_start: 0.8436 (mp0) cc_final: 0.7885 (mp0) REVERT: F 388 ILE cc_start: 0.9132 (mt) cc_final: 0.8719 (mm) REVERT: F 418 VAL cc_start: 0.6457 (t) cc_final: 0.6027 (t) REVERT: F 426 TYR cc_start: 0.7957 (t80) cc_final: 0.7709 (t80) REVERT: F 454 PHE cc_start: 0.8476 (t80) cc_final: 0.7997 (t80) REVERT: F 464 THR cc_start: 0.8280 (m) cc_final: 0.7771 (p) REVERT: G 75 TYR cc_start: 0.8901 (m-80) cc_final: 0.8442 (m-80) REVERT: G 76 MET cc_start: 0.8903 (tpp) cc_final: 0.8691 (mmt) REVERT: G 143 TYR cc_start: 0.7312 (t80) cc_final: 0.6992 (t80) REVERT: G 207 MET cc_start: 0.6222 (mtt) cc_final: 0.5996 (mmt) REVERT: G 369 TYR cc_start: 0.6471 (p90) cc_final: 0.6052 (p90) REVERT: H 6 ARG cc_start: 0.8594 (mtm-85) cc_final: 0.8091 (ttm110) REVERT: H 14 MET cc_start: 0.8192 (ttp) cc_final: 0.7960 (ttt) REVERT: H 31 ASN cc_start: 0.8719 (m-40) cc_final: 0.8263 (m-40) REVERT: H 50 LYS cc_start: 0.9235 (mttm) cc_final: 0.8743 (mtmm) REVERT: H 55 LYS cc_start: 0.8672 (mtpp) cc_final: 0.8236 (ttmt) REVERT: H 89 LYS cc_start: 0.8715 (mmtt) cc_final: 0.8277 (mmtm) REVERT: H 121 LEU cc_start: 0.9078 (mp) cc_final: 0.8828 (mt) REVERT: H 124 LEU cc_start: 0.9163 (mt) cc_final: 0.8939 (mt) REVERT: H 137 ASN cc_start: 0.8509 (m-40) cc_final: 0.8239 (t0) REVERT: H 144 LEU cc_start: 0.9591 (mt) cc_final: 0.9389 (mt) REVERT: H 151 LEU cc_start: 0.8791 (mt) cc_final: 0.8504 (mp) REVERT: H 154 SER cc_start: 0.9128 (t) cc_final: 0.8855 (p) REVERT: H 155 PHE cc_start: 0.8051 (t80) cc_final: 0.7786 (t80) REVERT: H 159 ASP cc_start: 0.8639 (t0) cc_final: 0.8337 (t0) REVERT: H 170 ASN cc_start: 0.8815 (m-40) cc_final: 0.7949 (p0) REVERT: H 207 GLU cc_start: 0.8801 (tp30) cc_final: 0.8298 (tm-30) REVERT: H 210 LYS cc_start: 0.9250 (tttm) cc_final: 0.9021 (ttpp) REVERT: H 211 ILE cc_start: 0.9469 (mt) cc_final: 0.8696 (mm) REVERT: I 19 ILE cc_start: 0.9340 (tp) cc_final: 0.9070 (pt) REVERT: I 29 GLU cc_start: 0.9240 (tt0) cc_final: 0.8807 (tp30) REVERT: I 30 ILE cc_start: 0.9349 (mt) cc_final: 0.8925 (mm) REVERT: I 31 ASP cc_start: 0.9138 (t70) cc_final: 0.8735 (t0) REVERT: I 38 PHE cc_start: 0.9053 (t80) cc_final: 0.8371 (t80) REVERT: I 68 LYS cc_start: 0.9269 (ttpt) cc_final: 0.8863 (tmmt) REVERT: I 70 ILE cc_start: 0.9406 (mt) cc_final: 0.9202 (mm) REVERT: I 71 GLN cc_start: 0.9181 (mt0) cc_final: 0.8939 (mt0) REVERT: I 73 SER cc_start: 0.9392 (t) cc_final: 0.8780 (p) REVERT: I 96 ASN cc_start: 0.9315 (m-40) cc_final: 0.9104 (m110) REVERT: I 168 ASP cc_start: 0.7056 (t0) cc_final: 0.6726 (t0) REVERT: I 172 TYR cc_start: 0.8874 (m-80) cc_final: 0.8487 (m-10) REVERT: I 174 PRO cc_start: 0.9231 (Cg_exo) cc_final: 0.8891 (Cg_endo) REVERT: I 177 ILE cc_start: 0.9342 (mt) cc_final: 0.9139 (mt) REVERT: I 189 LYS cc_start: 0.9162 (mttt) cc_final: 0.8673 (tppt) REVERT: I 193 SER cc_start: 0.8753 (t) cc_final: 0.8094 (p) REVERT: I 194 ASN cc_start: 0.9054 (t0) cc_final: 0.8173 (t0) REVERT: J 72 MET cc_start: 0.8800 (tpt) cc_final: 0.8503 (tpp) REVERT: J 93 ASP cc_start: 0.8908 (m-30) cc_final: 0.8179 (t0) REVERT: J 96 ASN cc_start: 0.9352 (m-40) cc_final: 0.9094 (m110) REVERT: J 110 THR cc_start: 0.9422 (m) cc_final: 0.9125 (p) REVERT: J 125 TYR cc_start: 0.8812 (m-10) cc_final: 0.8566 (m-10) REVERT: J 137 ARG cc_start: 0.8397 (mtm180) cc_final: 0.7669 (mtm-85) REVERT: J 155 TYR cc_start: 0.9154 (t80) cc_final: 0.8607 (t80) REVERT: J 168 ASP cc_start: 0.7064 (t0) cc_final: 0.6833 (t0) REVERT: J 189 LYS cc_start: 0.9195 (mttt) cc_final: 0.8817 (mtpp) REVERT: J 193 SER cc_start: 0.9316 (t) cc_final: 0.8874 (p) REVERT: J 198 SER cc_start: 0.8070 (m) cc_final: 0.7426 (p) REVERT: J 207 MET cc_start: 0.8491 (mmm) cc_final: 0.8161 (mmp) REVERT: K 64 ILE cc_start: 0.9430 (mm) cc_final: 0.9033 (mt) REVERT: K 74 ASN cc_start: 0.9508 (m-40) cc_final: 0.9131 (m110) REVERT: K 87 ARG cc_start: 0.8636 (ttm110) cc_final: 0.8137 (tpt170) REVERT: K 129 GLU cc_start: 0.8234 (mm-30) cc_final: 0.7960 (mm-30) REVERT: K 164 ASP cc_start: 0.7753 (t0) cc_final: 0.7356 (t0) REVERT: K 167 ILE cc_start: 0.8254 (tt) cc_final: 0.7984 (tt) REVERT: K 168 ASP cc_start: 0.7889 (t0) cc_final: 0.7341 (t0) REVERT: K 182 GLU cc_start: 0.8264 (mt-10) cc_final: 0.8027 (tt0) REVERT: K 184 TYR cc_start: 0.7702 (m-80) cc_final: 0.7478 (m-80) REVERT: K 185 ASN cc_start: 0.8371 (m-40) cc_final: 0.8076 (t0) REVERT: K 194 ASN cc_start: 0.8009 (m-40) cc_final: 0.7676 (m-40) REVERT: K 207 MET cc_start: 0.8734 (mtp) cc_final: 0.8485 (mtt) REVERT: L 15 ASP cc_start: 0.8100 (m-30) cc_final: 0.7808 (m-30) REVERT: L 16 THR cc_start: 0.8867 (m) cc_final: 0.8493 (p) REVERT: L 18 THR cc_start: 0.9560 (m) cc_final: 0.9354 (p) REVERT: L 25 ILE cc_start: 0.9132 (tt) cc_final: 0.8912 (tt) REVERT: L 37 LEU cc_start: 0.8626 (tp) cc_final: 0.8322 (tp) REVERT: L 56 LEU cc_start: 0.9581 (pp) cc_final: 0.9330 (pp) REVERT: L 73 MET cc_start: 0.8347 (mtm) cc_final: 0.7666 (mtm) REVERT: M 10 GLN cc_start: 0.9466 (mt0) cc_final: 0.9034 (mm-40) REVERT: M 15 GLU cc_start: 0.7971 (mt-10) cc_final: 0.7490 (pt0) REVERT: M 37 LYS cc_start: 0.9135 (mttt) cc_final: 0.8761 (mmtt) REVERT: M 105 ASP cc_start: 0.7960 (t0) cc_final: 0.7633 (t0) REVERT: M 110 ILE cc_start: 0.9556 (pt) cc_final: 0.9276 (pt) REVERT: M 114 TYR cc_start: 0.8517 (t80) cc_final: 0.8012 (t80) REVERT: N 10 GLN cc_start: 0.8918 (tm-30) cc_final: 0.8254 (tm-30) REVERT: N 47 TYR cc_start: 0.9052 (m-80) cc_final: 0.8547 (m-80) REVERT: N 82 THR cc_start: 0.9547 (m) cc_final: 0.9316 (m) REVERT: N 83 ILE cc_start: 0.9619 (mt) cc_final: 0.9280 (mt) REVERT: N 86 ASN cc_start: 0.9143 (m-40) cc_final: 0.8846 (m110) REVERT: N 100 LEU cc_start: 0.8688 (tt) cc_final: 0.8224 (mt) REVERT: N 113 ASN cc_start: 0.8748 (m-40) cc_final: 0.8455 (m-40) REVERT: N 114 TYR cc_start: 0.7430 (t80) cc_final: 0.7107 (t80) REVERT: O 58 LYS cc_start: 0.9017 (mmtt) cc_final: 0.8458 (tttm) REVERT: O 84 LEU cc_start: 0.9493 (mt) cc_final: 0.9101 (mm) REVERT: O 91 ASN cc_start: 0.8943 (m-40) cc_final: 0.8597 (m110) REVERT: P 145 ILE cc_start: 0.8850 (mt) cc_final: 0.8520 (mt) REVERT: P 209 LEU cc_start: 0.9599 (mt) cc_final: 0.9355 (pp) REVERT: P 248 TRP cc_start: 0.9185 (t60) cc_final: 0.8935 (t60) REVERT: P 291 ASN cc_start: 0.8732 (m-40) cc_final: 0.8081 (t0) REVERT: P 440 HIS cc_start: 0.8270 (m-70) cc_final: 0.7623 (m90) REVERT: Q 33 MET cc_start: 0.8593 (mmm) cc_final: 0.8189 (mmm) REVERT: Q 54 ILE cc_start: 0.9343 (tp) cc_final: 0.8527 (pt) REVERT: Q 55 TRP cc_start: 0.9147 (m100) cc_final: 0.7797 (m100) REVERT: Q 58 LYS cc_start: 0.8995 (tptt) cc_final: 0.8698 (tmtt) REVERT: Q 93 ARG cc_start: 0.8557 (mtp180) cc_final: 0.7783 (ttp80) REVERT: Q 97 SER cc_start: 0.8969 (m) cc_final: 0.8616 (p) REVERT: Q 98 ILE cc_start: 0.8735 (pt) cc_final: 0.8307 (mm) REVERT: Q 101 PHE cc_start: 0.8764 (m-80) cc_final: 0.8554 (m-10) REVERT: Q 103 MET cc_start: 0.5126 (ttm) cc_final: 0.4813 (ttm) REVERT: Q 125 ASP cc_start: 0.8547 (m-30) cc_final: 0.7511 (t0) REVERT: Q 128 VAL cc_start: 0.9714 (t) cc_final: 0.9460 (t) REVERT: Q 129 LYS cc_start: 0.9266 (mttt) cc_final: 0.8383 (mtpp) REVERT: Q 130 LEU cc_start: 0.8990 (mt) cc_final: 0.8509 (mm) REVERT: Q 132 GLN cc_start: 0.9437 (mt0) cc_final: 0.9177 (mp10) REVERT: Q 133 LEU cc_start: 0.9539 (mt) cc_final: 0.9317 (mt) REVERT: Q 151 PHE cc_start: 0.8748 (m-80) cc_final: 0.8342 (m-10) REVERT: Q 163 ILE cc_start: 0.9535 (mm) cc_final: 0.9090 (mm) REVERT: Q 169 THR cc_start: 0.8873 (p) cc_final: 0.7989 (p) REVERT: Q 185 LEU cc_start: 0.9533 (tp) cc_final: 0.9188 (tt) REVERT: Q 200 PHE cc_start: 0.8744 (t80) cc_final: 0.8503 (t80) REVERT: Q 203 TYR cc_start: 0.8404 (t80) cc_final: 0.7751 (t80) REVERT: Q 216 ILE cc_start: 0.8291 (mt) cc_final: 0.7951 (tp) REVERT: Q 217 LEU cc_start: 0.8775 (tp) cc_final: 0.8315 (tt) REVERT: Q 222 GLN cc_start: 0.9359 (mt0) cc_final: 0.9125 (mt0) REVERT: R 14 THR cc_start: 0.8284 (m) cc_final: 0.7745 (m) REVERT: R 17 GLN cc_start: 0.8734 (mt0) cc_final: 0.8438 (mt0) REVERT: R 32 CYS cc_start: 0.8969 (m) cc_final: 0.8693 (m) REVERT: R 49 TYR cc_start: 0.8326 (m-80) cc_final: 0.7754 (m-10) REVERT: R 55 TRP cc_start: 0.8591 (m100) cc_final: 0.7479 (m100) REVERT: R 76 ASN cc_start: 0.8129 (p0) cc_final: 0.7923 (m110) REVERT: R 77 ASP cc_start: 0.7939 (t0) cc_final: 0.7601 (t0) REVERT: R 90 GLU cc_start: 0.8485 (mm-30) cc_final: 0.7786 (tp30) REVERT: R 93 ARG cc_start: 0.8269 (mtp180) cc_final: 0.7843 (ttp80) REVERT: R 101 PHE cc_start: 0.8323 (m-80) cc_final: 0.7547 (m-80) REVERT: R 102 LYS cc_start: 0.9308 (mttt) cc_final: 0.9069 (mtmm) REVERT: R 112 TYR cc_start: 0.8689 (t80) cc_final: 0.8413 (t80) REVERT: R 113 GLU cc_start: 0.9043 (mt-10) cc_final: 0.8707 (pt0) REVERT: R 118 HIS cc_start: 0.9006 (t-90) cc_final: 0.8751 (t-90) REVERT: R 126 TYR cc_start: 0.6088 (t80) cc_final: 0.4616 (t80) REVERT: R 140 LEU cc_start: 0.8844 (mt) cc_final: 0.8517 (mt) REVERT: R 150 ASN cc_start: 0.8966 (m-40) cc_final: 0.8528 (m110) REVERT: R 155 MET cc_start: 0.9260 (mtm) cc_final: 0.8835 (mtp) REVERT: R 170 GLU cc_start: 0.8528 (tp30) cc_final: 0.8184 (tm-30) REVERT: R 181 LEU cc_start: 0.8831 (mt) cc_final: 0.8537 (pp) REVERT: R 192 LYS cc_start: 0.9281 (mmtt) cc_final: 0.9079 (mmmt) REVERT: R 197 TYR cc_start: 0.8775 (t80) cc_final: 0.6048 (t80) REVERT: R 200 PHE cc_start: 0.9229 (t80) cc_final: 0.8453 (t80) REVERT: R 201 LYS cc_start: 0.9483 (tttt) cc_final: 0.9207 (mmtm) REVERT: R 213 PHE cc_start: 0.8667 (m-80) cc_final: 0.8183 (m-80) REVERT: R 223 LYS cc_start: 0.9441 (tttp) cc_final: 0.9073 (mmtt) REVERT: R 228 THR cc_start: 0.9465 (m) cc_final: 0.8423 (m) REVERT: R 229 MET cc_start: 0.8870 (mmm) cc_final: 0.6542 (mmm) REVERT: S 37 ASP cc_start: 0.8313 (t0) cc_final: 0.7786 (t0) REVERT: S 48 ASP cc_start: 0.8378 (m-30) cc_final: 0.7731 (m-30) REVERT: S 94 LEU cc_start: 0.9565 (tt) cc_final: 0.9335 (tp) REVERT: S 101 PHE cc_start: 0.9005 (m-80) cc_final: 0.8731 (m-80) REVERT: S 113 GLU cc_start: 0.8671 (tp30) cc_final: 0.8011 (tp30) REVERT: S 126 TYR cc_start: 0.6332 (t80) cc_final: 0.6095 (t80) REVERT: S 129 LYS cc_start: 0.9272 (mmtm) cc_final: 0.8928 (ttmt) REVERT: S 130 LEU cc_start: 0.9281 (mt) cc_final: 0.9024 (mm) REVERT: S 133 LEU cc_start: 0.9617 (mt) cc_final: 0.9398 (mt) REVERT: S 139 TYR cc_start: 0.7816 (t80) cc_final: 0.7552 (t80) REVERT: S 152 LEU cc_start: 0.9595 (mt) cc_final: 0.9332 (mt) REVERT: S 155 MET cc_start: 0.8653 (mtt) cc_final: 0.8098 (mmt) REVERT: S 161 MET cc_start: 0.9303 (ttp) cc_final: 0.9056 (tmm) REVERT: S 162 GLN cc_start: 0.9530 (mm-40) cc_final: 0.8822 (tp40) REVERT: S 166 TYR cc_start: 0.9158 (m-80) cc_final: 0.8561 (m-80) REVERT: S 171 ASP cc_start: 0.8988 (p0) cc_final: 0.8586 (t70) REVERT: S 180 LYS cc_start: 0.9655 (mttt) cc_final: 0.9417 (mtmm) REVERT: S 199 LEU cc_start: 0.9451 (mt) cc_final: 0.8642 (mt) REVERT: S 221 ASP cc_start: 0.8875 (m-30) cc_final: 0.8649 (m-30) REVERT: S 244 ASP cc_start: 0.9232 (m-30) cc_final: 0.8902 (m-30) REVERT: a 12 LEU cc_start: 0.9084 (tp) cc_final: 0.8482 (tp) REVERT: a 24 CYS cc_start: 0.9330 (m) cc_final: 0.8983 (t) REVERT: a 60 GLU cc_start: 0.8632 (tp30) cc_final: 0.8189 (pp20) REVERT: a 61 MET cc_start: 0.8408 (mtp) cc_final: 0.7737 (mmm) REVERT: a 72 ILE cc_start: 0.8476 (mt) cc_final: 0.8232 (mt) REVERT: a 79 ILE cc_start: 0.9353 (mm) cc_final: 0.8593 (tt) REVERT: a 107 GLU cc_start: 0.9022 (mt-10) cc_final: 0.8683 (tm-30) REVERT: a 108 LEU cc_start: 0.9049 (mt) cc_final: 0.8642 (tt) REVERT: a 118 LEU cc_start: 0.9175 (mt) cc_final: 0.8823 (mt) REVERT: a 123 LEU cc_start: 0.9428 (mt) cc_final: 0.8978 (mt) REVERT: a 186 MET cc_start: 0.9189 (mmm) cc_final: 0.8944 (mmp) REVERT: a 197 LEU cc_start: 0.7950 (tt) cc_final: 0.6988 (mp) REVERT: a 268 LEU cc_start: 0.9094 (mt) cc_final: 0.8816 (mp) REVERT: a 276 GLU cc_start: 0.9131 (mt-10) cc_final: 0.8741 (mm-30) REVERT: a 298 ARG cc_start: 0.9261 (mmm160) cc_final: 0.8993 (mmm-85) REVERT: a 303 ILE cc_start: 0.9459 (mt) cc_final: 0.8698 (mt) REVERT: a 322 GLU cc_start: 0.7440 (mt-10) cc_final: 0.7071 (tp30) REVERT: a 325 CYS cc_start: 0.7081 (t) cc_final: 0.6832 (p) REVERT: a 364 TYR cc_start: 0.8387 (t80) cc_final: 0.7582 (t80) REVERT: a 396 VAL cc_start: 0.8703 (t) cc_final: 0.8196 (t) REVERT: a 402 LEU cc_start: 0.7784 (mt) cc_final: 0.7407 (mt) REVERT: a 532 PHE cc_start: 0.6886 (t80) cc_final: 0.5957 (t80) REVERT: a 576 GLU cc_start: 0.8960 (tp30) cc_final: 0.8599 (tp30) REVERT: a 584 PHE cc_start: 0.8362 (m-10) cc_final: 0.7943 (m-80) REVERT: a 591 ILE cc_start: 0.9060 (mt) cc_final: 0.8702 (mm) REVERT: a 616 MET cc_start: 0.8204 (tmm) cc_final: 0.7808 (tmm) REVERT: a 646 LEU cc_start: 0.9488 (mt) cc_final: 0.9281 (mt) REVERT: a 653 LEU cc_start: 0.9355 (tp) cc_final: 0.9147 (tp) REVERT: a 778 PHE cc_start: 0.8028 (m-80) cc_final: 0.7797 (m-80) REVERT: a 804 LEU cc_start: 0.9310 (mt) cc_final: 0.8766 (mt) REVERT: a 814 LYS cc_start: 0.8245 (mmtm) cc_final: 0.7851 (tptp) REVERT: a 823 PHE cc_start: 0.6815 (t80) cc_final: 0.6193 (t80) REVERT: a 824 LEU cc_start: 0.8815 (mt) cc_final: 0.8535 (mt) REVERT: b 28 ILE cc_start: 0.9541 (pt) cc_final: 0.9317 (pt) REVERT: b 39 TRP cc_start: 0.8777 (t60) cc_final: 0.8509 (t60) REVERT: b 114 MET cc_start: 0.8307 (mmt) cc_final: 0.8019 (mmm) REVERT: b 148 ASN cc_start: 0.9006 (m-40) cc_final: 0.8773 (m110) REVERT: b 171 SER cc_start: 0.8743 (p) cc_final: 0.8542 (t) REVERT: c 272 TYR cc_start: 0.8673 (t80) cc_final: 0.7914 (t80) REVERT: c 318 LYS cc_start: 0.7328 (mttt) cc_final: 0.6998 (mttm) REVERT: c 367 TYR cc_start: 0.8518 (m-80) cc_final: 0.8108 (m-80) REVERT: c 386 TRP cc_start: 0.8625 (m100) cc_final: 0.8366 (m100) REVERT: c 398 PHE cc_start: 0.8324 (OUTLIER) cc_final: 0.7959 (m-80) REVERT: c 446 MET cc_start: 0.7687 (pmm) cc_final: 0.7377 (mmt) REVERT: d 13 ASN cc_start: 0.8093 (m-40) cc_final: 0.7210 (m110) REVERT: d 17 GLU cc_start: 0.8931 (tp30) cc_final: 0.8505 (tp30) REVERT: d 48 HIS cc_start: 0.7940 (m-70) cc_final: 0.7586 (m170) REVERT: d 66 THR cc_start: 0.8070 (p) cc_final: 0.7869 (t) REVERT: d 98 ASP cc_start: 0.7943 (m-30) cc_final: 0.7738 (m-30) REVERT: d 105 MET cc_start: 0.8702 (mtt) cc_final: 0.8497 (mtt) REVERT: d 155 LEU cc_start: 0.8623 (mt) cc_final: 0.8283 (mm) REVERT: d 171 GLN cc_start: 0.8762 (tt0) cc_final: 0.8143 (tm-30) REVERT: d 239 LYS cc_start: 0.9122 (tttt) cc_final: 0.8734 (ttmm) REVERT: d 243 HIS cc_start: 0.8362 (m170) cc_final: 0.8135 (m-70) REVERT: d 260 ASP cc_start: 0.8341 (t70) cc_final: 0.7988 (p0) REVERT: d 263 GLN cc_start: 0.8451 (mt0) cc_final: 0.8065 (mt0) REVERT: d 275 LYS cc_start: 0.8785 (tttt) cc_final: 0.8254 (tttp) REVERT: d 340 HIS cc_start: 0.7817 (t70) cc_final: 0.7211 (t-90) REVERT: d 345 ASP cc_start: 0.8774 (m-30) cc_final: 0.8447 (p0) REVERT: d 347 TYR cc_start: 0.8188 (p90) cc_final: 0.7894 (p90) REVERT: d 350 ILE cc_start: 0.8554 (pt) cc_final: 0.8051 (pt) REVERT: e 17 TRP cc_start: 0.8303 (m100) cc_final: 0.7065 (m100) REVERT: e 48 CYS cc_start: 0.8555 (m) cc_final: 0.7761 (m) REVERT: f 50 ASP cc_start: 0.7839 (m-30) cc_final: 0.6848 (m-30) REVERT: g 10 TYR cc_start: 0.8738 (p90) cc_final: 0.8158 (p90) REVERT: g 23 MET cc_start: 0.8863 (tpt) cc_final: 0.8625 (tpp) REVERT: h 23 MET cc_start: 0.9373 (tpt) cc_final: 0.9030 (mmm) REVERT: h 48 ARG cc_start: 0.8971 (mmt-90) cc_final: 0.8669 (tpp80) REVERT: h 54 LYS cc_start: 0.7585 (mttt) cc_final: 0.7313 (mmtp) REVERT: h 98 SER cc_start: 0.9086 (t) cc_final: 0.8839 (t) REVERT: i 23 MET cc_start: 0.8574 (tpp) cc_final: 0.8204 (tpp) REVERT: i 37 SER cc_start: 0.8964 (m) cc_final: 0.8615 (p) REVERT: i 47 MET cc_start: 0.7025 (ttp) cc_final: 0.6491 (ttt) REVERT: i 108 PHE cc_start: 0.7701 (t80) cc_final: 0.7375 (m-80) REVERT: j 10 TYR cc_start: 0.7681 (m-80) cc_final: 0.7379 (t80) REVERT: j 23 MET cc_start: 0.8839 (tpt) cc_final: 0.8386 (tpp) REVERT: j 37 SER cc_start: 0.9110 (m) cc_final: 0.8626 (p) REVERT: j 47 MET cc_start: 0.8029 (ttp) cc_final: 0.7633 (tpp) REVERT: j 87 TYR cc_start: 0.8451 (t80) cc_final: 0.8241 (t80) REVERT: k 71 VAL cc_start: 0.9581 (t) cc_final: 0.9362 (p) REVERT: k 108 PHE cc_start: 0.8807 (t80) cc_final: 0.8352 (t80) REVERT: k 139 GLU cc_start: 0.7694 (OUTLIER) cc_final: 0.7390 (tm-30) REVERT: m 10 TYR cc_start: 0.8705 (p90) cc_final: 0.6639 (m-80) REVERT: m 26 SER cc_start: 0.9371 (m) cc_final: 0.8821 (t) REVERT: m 37 SER cc_start: 0.9216 (m) cc_final: 0.8896 (t) REVERT: m 49 PRO cc_start: 0.8856 (Cg_exo) cc_final: 0.8641 (Cg_endo) REVERT: m 61 MET cc_start: 0.8505 (mtt) cc_final: 0.8258 (mtp) REVERT: m 85 THR cc_start: 0.8145 (p) cc_final: 0.7770 (t) REVERT: m 90 PHE cc_start: 0.8768 (m-80) cc_final: 0.8484 (m-10) REVERT: m 102 SER cc_start: 0.9153 (m) cc_final: 0.8907 (t) REVERT: m 124 GLN cc_start: 0.8680 (tp-100) cc_final: 0.8316 (tm-30) REVERT: m 141 LEU cc_start: 0.9466 (mp) cc_final: 0.9250 (mm) REVERT: n 17 MET cc_start: 0.7865 (mmp) cc_final: 0.7614 (mmm) REVERT: n 23 MET cc_start: 0.8685 (tpt) cc_final: 0.8444 (tpp) REVERT: n 41 ILE cc_start: 0.9089 (mt) cc_final: 0.8816 (mt) REVERT: n 104 LEU cc_start: 0.9485 (tp) cc_final: 0.9245 (tt) REVERT: n 108 PHE cc_start: 0.8324 (t80) cc_final: 0.8108 (t80) REVERT: n 155 LYS cc_start: 0.7639 (tptp) cc_final: 0.7433 (tptp) REVERT: o 90 PHE cc_start: 0.8554 (m-80) cc_final: 0.8262 (m-80) REVERT: o 121 THR cc_start: 0.8791 (m) cc_final: 0.8562 (t) REVERT: p 299 TYR cc_start: 0.6337 (m-10) cc_final: 0.6082 (m-80) outliers start: 38 outliers final: 7 residues processed: 3620 average time/residue: 0.7679 time to fit residues: 4705.1500 Evaluate side-chains 2380 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 2366 time to evaluate : 6.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 286 GLU Chi-restraints excluded: chain C residue 510 GLU Chi-restraints excluded: chain D residue 472 THR Chi-restraints excluded: chain F residue 167 GLU Chi-restraints excluded: chain F residue 185 ARG Chi-restraints excluded: chain F residue 227 PHE Chi-restraints excluded: chain F residue 293 VAL Chi-restraints excluded: chain F residue 347 SER Chi-restraints excluded: chain b residue 67 TRP Chi-restraints excluded: chain b residue 70 TYR Chi-restraints excluded: chain b residue 153 VAL Chi-restraints excluded: chain c residue 398 PHE Chi-restraints excluded: chain k residue 139 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 765 optimal weight: 5.9990 chunk 687 optimal weight: 0.8980 chunk 381 optimal weight: 0.8980 chunk 234 optimal weight: 0.5980 chunk 463 optimal weight: 10.0000 chunk 367 optimal weight: 0.6980 chunk 710 optimal weight: 1.9990 chunk 275 optimal weight: 0.9980 chunk 432 optimal weight: 2.9990 chunk 529 optimal weight: 6.9990 chunk 823 optimal weight: 0.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 268 ASN A 441 GLN A 543 ASN ** B 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 225 HIS C 140 ASN C 164 HIS C 444 HIS D 181 ASN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 415 HIS ** E 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 209 GLN E 292 HIS F 226 ASN ** F 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 384 HIS F 461 ASN ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 90 ASN ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 16 GLN ** H 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 111 HIS H 166 ASN H 174 HIS ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 9 GLN J 63 GLN ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 HIS ** M 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 13 GLN O 41 GLN ** O 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 165 GLN ** Q 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 270 ASN ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 17 GLN S 50 GLN ** S 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 194 ASN ** a 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 376 ASN a 548 HIS ** a 762 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 266 GLN ** c 342 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 391 HIS d 13 ASN d 50 GLN d 88 HIS ** d 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 340 HIS d 346 ASN ** e 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 6 ASN ** i 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7840 moved from start: 0.3660 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 73259 Z= 0.268 Angle : 0.727 10.375 98986 Z= 0.382 Chirality : 0.045 0.349 11234 Planarity : 0.006 0.075 12666 Dihedral : 5.830 114.878 9963 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 13.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 3.65 % Allowed : 14.49 % Favored : 81.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.08), residues: 9084 helix: 0.78 (0.07), residues: 5457 sheet: -0.71 (0.18), residues: 746 loop : 0.04 (0.12), residues: 2881 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP a 479 HIS 0.016 0.002 HIS P 420 PHE 0.048 0.002 PHE I 38 TYR 0.040 0.002 TYR M 47 ARG 0.013 0.001 ARG Q 31 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2810 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 2526 time to evaluate : 6.201 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: A 41 GLU cc_start: 0.8356 (tt0) cc_final: 0.7933 (tt0) REVERT: A 95 MET cc_start: 0.8948 (mmp) cc_final: 0.8665 (mmp) REVERT: A 206 VAL cc_start: 0.9494 (t) cc_final: 0.9265 (m) REVERT: A 224 ASN cc_start: 0.9197 (p0) cc_final: 0.8947 (p0) REVERT: A 232 ARG cc_start: 0.8166 (mtm-85) cc_final: 0.7605 (mtm110) REVERT: A 283 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7927 (mt-10) REVERT: A 284 MET cc_start: 0.8646 (tpt) cc_final: 0.7923 (tpt) REVERT: A 286 GLU cc_start: 0.8398 (tt0) cc_final: 0.7997 (tp30) REVERT: A 298 VAL cc_start: 0.8987 (m) cc_final: 0.8703 (p) REVERT: A 350 SER cc_start: 0.8688 (t) cc_final: 0.8486 (m) REVERT: A 360 GLU cc_start: 0.7500 (tt0) cc_final: 0.7237 (tt0) REVERT: A 439 LEU cc_start: 0.8632 (mm) cc_final: 0.8321 (tp) REVERT: A 457 TYR cc_start: 0.8467 (m-80) cc_final: 0.8231 (m-10) REVERT: A 463 GLU cc_start: 0.8564 (tp30) cc_final: 0.7784 (tp30) REVERT: A 476 ARG cc_start: 0.8912 (ttp-170) cc_final: 0.8555 (ttp-170) REVERT: A 550 MET cc_start: 0.9123 (mmm) cc_final: 0.8540 (mmm) REVERT: A 552 ARG cc_start: 0.9093 (ttt180) cc_final: 0.8799 (mtm180) REVERT: A 586 PHE cc_start: 0.8617 (m-80) cc_final: 0.8106 (m-80) REVERT: A 598 LYS cc_start: 0.9262 (tttt) cc_final: 0.9047 (mttp) REVERT: B 30 THR cc_start: 0.9122 (m) cc_final: 0.8754 (p) REVERT: B 71 SER cc_start: 0.9493 (m) cc_final: 0.9274 (t) REVERT: B 205 MET cc_start: 0.8767 (mtm) cc_final: 0.8553 (mtm) REVERT: B 229 THR cc_start: 0.9496 (m) cc_final: 0.9180 (p) REVERT: B 232 ARG cc_start: 0.8207 (mtm-85) cc_final: 0.7782 (mtm-85) REVERT: B 235 ASP cc_start: 0.7616 (m-30) cc_final: 0.7010 (m-30) REVERT: B 290 ASP cc_start: 0.8235 (m-30) cc_final: 0.7975 (m-30) REVERT: B 293 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7622 (mm-30) REVERT: B 314 ASN cc_start: 0.8275 (m-40) cc_final: 0.8069 (m110) REVERT: B 318 MET cc_start: 0.8618 (mmm) cc_final: 0.8207 (mmm) REVERT: B 350 SER cc_start: 0.8337 (t) cc_final: 0.7117 (t) REVERT: B 422 THR cc_start: 0.9013 (m) cc_final: 0.8784 (t) REVERT: B 437 LYS cc_start: 0.9053 (mtpp) cc_final: 0.8802 (ttpp) REVERT: B 457 TYR cc_start: 0.8370 (m-80) cc_final: 0.8144 (m-80) REVERT: B 462 ASP cc_start: 0.8847 (m-30) cc_final: 0.8583 (m-30) REVERT: B 478 LYS cc_start: 0.9444 (mttt) cc_final: 0.9180 (mttt) REVERT: B 511 VAL cc_start: 0.9642 (t) cc_final: 0.9222 (p) REVERT: B 534 PHE cc_start: 0.7917 (t80) cc_final: 0.7531 (t80) REVERT: B 548 TYR cc_start: 0.9039 (t80) cc_final: 0.8344 (t80) REVERT: B 603 GLN cc_start: 0.9409 (tp40) cc_final: 0.8714 (tp-100) REVERT: C 69 GLU cc_start: 0.8433 (tp30) cc_final: 0.7927 (tp30) REVERT: C 108 ASP cc_start: 0.8580 (m-30) cc_final: 0.8094 (t0) REVERT: C 166 ILE cc_start: 0.9097 (tp) cc_final: 0.8747 (mt) REVERT: C 175 SER cc_start: 0.9245 (t) cc_final: 0.8990 (p) REVERT: C 188 SER cc_start: 0.9206 (m) cc_final: 0.8772 (p) REVERT: C 189 ASP cc_start: 0.7673 (m-30) cc_final: 0.7042 (m-30) REVERT: C 206 VAL cc_start: 0.9227 (t) cc_final: 0.8844 (m) REVERT: C 254 CYS cc_start: 0.7834 (m) cc_final: 0.7262 (m) REVERT: C 262 SER cc_start: 0.8435 (m) cc_final: 0.8152 (m) REVERT: C 270 ASP cc_start: 0.7927 (m-30) cc_final: 0.7474 (m-30) REVERT: C 286 GLU cc_start: 0.8978 (OUTLIER) cc_final: 0.8329 (tm-30) REVERT: C 307 LYS cc_start: 0.8716 (mmtt) cc_final: 0.8379 (mttp) REVERT: C 368 MET cc_start: 0.9030 (mmp) cc_final: 0.8728 (mmm) REVERT: C 416 ASP cc_start: 0.8277 (t0) cc_final: 0.7286 (t0) REVERT: C 419 ASP cc_start: 0.8071 (m-30) cc_final: 0.7580 (m-30) REVERT: C 436 ASP cc_start: 0.7896 (t0) cc_final: 0.7366 (t0) REVERT: C 438 LYS cc_start: 0.8490 (mtmm) cc_final: 0.8058 (mtmm) REVERT: C 451 LEU cc_start: 0.8565 (tp) cc_final: 0.8262 (tp) REVERT: C 478 LYS cc_start: 0.8879 (mttt) cc_final: 0.8430 (tppt) REVERT: C 487 GLU cc_start: 0.8977 (tp30) cc_final: 0.8732 (pt0) REVERT: C 488 ASP cc_start: 0.9209 (m-30) cc_final: 0.8780 (m-30) REVERT: C 523 ASN cc_start: 0.8843 (t0) cc_final: 0.8115 (t0) REVERT: C 527 PRO cc_start: 0.9618 (Cg_exo) cc_final: 0.9279 (Cg_endo) REVERT: C 530 ARG cc_start: 0.8056 (ttm110) cc_final: 0.7740 (ttp-110) REVERT: C 540 MET cc_start: 0.8617 (mtp) cc_final: 0.8371 (mtp) REVERT: C 550 MET cc_start: 0.8837 (mtp) cc_final: 0.8287 (mtm) REVERT: C 580 LYS cc_start: 0.9203 (mmmt) cc_final: 0.8983 (mmtm) REVERT: C 592 ASP cc_start: 0.7189 (t0) cc_final: 0.6820 (t0) REVERT: C 603 GLN cc_start: 0.9341 (tp-100) cc_final: 0.8970 (tm-30) REVERT: D 106 ASP cc_start: 0.7243 (t0) cc_final: 0.6988 (t0) REVERT: D 127 MET cc_start: 0.8381 (mtp) cc_final: 0.7839 (mpp) REVERT: D 157 PRO cc_start: 0.8711 (Cg_exo) cc_final: 0.8412 (Cg_endo) REVERT: D 161 GLN cc_start: 0.8958 (tp40) cc_final: 0.8714 (tp-100) REVERT: D 180 MET cc_start: 0.7612 (mmm) cc_final: 0.7257 (mmm) REVERT: D 183 ILE cc_start: 0.8937 (mt) cc_final: 0.8352 (tt) REVERT: D 187 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7535 (tt0) REVERT: D 227 PHE cc_start: 0.8504 (m-80) cc_final: 0.8269 (m-80) REVERT: D 300 MET cc_start: 0.9285 (mmm) cc_final: 0.9057 (mmm) REVERT: D 356 MET cc_start: 0.9164 (mtm) cc_final: 0.8863 (mtm) REVERT: D 402 MET cc_start: 0.8905 (tpt) cc_final: 0.8546 (tpt) REVERT: D 417 ASP cc_start: 0.9023 (m-30) cc_final: 0.8716 (p0) REVERT: D 436 LYS cc_start: 0.9625 (tmmt) cc_final: 0.9192 (tptt) REVERT: D 452 LEU cc_start: 0.8621 (tp) cc_final: 0.8364 (tp) REVERT: D 460 LYS cc_start: 0.9207 (tttt) cc_final: 0.8706 (tptp) REVERT: D 493 LYS cc_start: 0.9411 (mttt) cc_final: 0.9160 (mmtm) REVERT: D 495 ILE cc_start: 0.8600 (OUTLIER) cc_final: 0.8262 (tt) REVERT: E 106 ASP cc_start: 0.8858 (p0) cc_final: 0.8623 (p0) REVERT: E 168 GLU cc_start: 0.7222 (tp30) cc_final: 0.6633 (tp30) REVERT: E 169 MET cc_start: 0.8551 (ttt) cc_final: 0.8188 (ttt) REVERT: E 237 ASN cc_start: 0.7476 (p0) cc_final: 0.7155 (p0) REVERT: E 250 GLU cc_start: 0.8221 (mt-10) cc_final: 0.7920 (mt-10) REVERT: E 300 MET cc_start: 0.8913 (mmm) cc_final: 0.8711 (mmt) REVERT: E 316 GLU cc_start: 0.7516 (mt-10) cc_final: 0.6870 (mt-10) REVERT: E 360 ASP cc_start: 0.8715 (OUTLIER) cc_final: 0.7882 (p0) REVERT: E 368 LEU cc_start: 0.8556 (mt) cc_final: 0.8270 (mt) REVERT: E 380 ASP cc_start: 0.8480 (t0) cc_final: 0.8078 (t70) REVERT: E 381 ARG cc_start: 0.8927 (tpp80) cc_final: 0.8696 (mtp85) REVERT: E 406 ILE cc_start: 0.8714 (mm) cc_final: 0.8351 (mm) REVERT: F 72 VAL cc_start: 0.9208 (t) cc_final: 0.8872 (p) REVERT: F 128 LEU cc_start: 0.9161 (mt) cc_final: 0.8854 (mt) REVERT: F 227 PHE cc_start: 0.7942 (OUTLIER) cc_final: 0.7736 (t80) REVERT: F 234 MET cc_start: 0.8708 (mpp) cc_final: 0.7718 (mpp) REVERT: F 256 ASN cc_start: 0.8949 (p0) cc_final: 0.8582 (p0) REVERT: F 294 LEU cc_start: 0.8788 (tp) cc_final: 0.8260 (tp) REVERT: F 302 SER cc_start: 0.9296 (m) cc_final: 0.9076 (p) REVERT: F 327 MET cc_start: 0.8948 (ttt) cc_final: 0.8551 (ttm) REVERT: F 361 ILE cc_start: 0.8418 (tp) cc_final: 0.8147 (tt) REVERT: F 380 ASP cc_start: 0.7090 (t0) cc_final: 0.6809 (t0) REVERT: F 388 ILE cc_start: 0.8917 (mt) cc_final: 0.8484 (mm) REVERT: F 481 TRP cc_start: 0.8495 (m100) cc_final: 0.8115 (m100) REVERT: F 493 LYS cc_start: 0.8719 (mttp) cc_final: 0.8412 (mptt) REVERT: G 54 LEU cc_start: 0.9475 (mm) cc_final: 0.9082 (mm) REVERT: G 58 LEU cc_start: 0.9489 (mt) cc_final: 0.8847 (mt) REVERT: G 76 MET cc_start: 0.8965 (tpp) cc_final: 0.8678 (mmt) REVERT: G 143 TYR cc_start: 0.7369 (t80) cc_final: 0.6791 (t80) REVERT: G 265 MET cc_start: 0.9136 (tmm) cc_final: 0.8927 (tmm) REVERT: G 336 HIS cc_start: 0.9257 (t70) cc_final: 0.8648 (t70) REVERT: H 10 PHE cc_start: 0.8238 (t80) cc_final: 0.8034 (t80) REVERT: H 31 ASN cc_start: 0.8659 (m-40) cc_final: 0.8234 (m-40) REVERT: H 50 LYS cc_start: 0.9389 (mttm) cc_final: 0.8916 (tppt) REVERT: H 53 GLU cc_start: 0.9121 (mt-10) cc_final: 0.8317 (mt-10) REVERT: H 86 ASN cc_start: 0.8239 (t0) cc_final: 0.7777 (t0) REVERT: H 133 LYS cc_start: 0.9544 (mmmt) cc_final: 0.8856 (mmmt) REVERT: H 134 LEU cc_start: 0.8834 (tp) cc_final: 0.8594 (tp) REVERT: H 159 ASP cc_start: 0.8583 (t0) cc_final: 0.8203 (t0) REVERT: H 160 GLU cc_start: 0.8834 (tt0) cc_final: 0.8625 (tm-30) REVERT: H 174 HIS cc_start: 0.8897 (m90) cc_final: 0.8492 (m-70) REVERT: H 178 PRO cc_start: 0.8650 (Cg_exo) cc_final: 0.8341 (Cg_endo) REVERT: H 207 GLU cc_start: 0.8723 (tp30) cc_final: 0.8330 (tp30) REVERT: H 209 LYS cc_start: 0.9074 (OUTLIER) cc_final: 0.8653 (ttmt) REVERT: H 210 LYS cc_start: 0.9384 (tttm) cc_final: 0.8247 (ttpp) REVERT: I 29 GLU cc_start: 0.9213 (tt0) cc_final: 0.8782 (tp30) REVERT: I 71 GLN cc_start: 0.9135 (mt0) cc_final: 0.8921 (mt0) REVERT: I 73 SER cc_start: 0.9349 (t) cc_final: 0.9127 (p) REVERT: I 74 ASN cc_start: 0.9033 (m-40) cc_final: 0.8304 (m-40) REVERT: I 92 THR cc_start: 0.9183 (m) cc_final: 0.8972 (p) REVERT: I 139 GLN cc_start: 0.8842 (OUTLIER) cc_final: 0.8543 (pp30) REVERT: I 168 ASP cc_start: 0.7624 (t0) cc_final: 0.6784 (t0) REVERT: I 190 ILE cc_start: 0.8932 (mt) cc_final: 0.8615 (mp) REVERT: I 194 ASN cc_start: 0.8925 (t0) cc_final: 0.8292 (t0) REVERT: J 51 LEU cc_start: 0.9672 (mt) cc_final: 0.9426 (pp) REVERT: J 78 GLN cc_start: 0.8541 (mt0) cc_final: 0.8305 (pt0) REVERT: J 92 THR cc_start: 0.9149 (m) cc_final: 0.8756 (p) REVERT: J 93 ASP cc_start: 0.8775 (m-30) cc_final: 0.8440 (t0) REVERT: J 96 ASN cc_start: 0.9327 (m-40) cc_final: 0.9091 (m-40) REVERT: J 110 THR cc_start: 0.9340 (m) cc_final: 0.9115 (p) REVERT: J 112 TYR cc_start: 0.9022 (t80) cc_final: 0.8716 (t80) REVERT: J 155 TYR cc_start: 0.8946 (t80) cc_final: 0.8666 (t80) REVERT: J 168 ASP cc_start: 0.7783 (t0) cc_final: 0.7275 (t0) REVERT: J 189 LYS cc_start: 0.9253 (mttt) cc_final: 0.8536 (mttp) REVERT: J 206 GLN cc_start: 0.8835 (mt0) cc_final: 0.8409 (mt0) REVERT: J 207 MET cc_start: 0.8363 (mmm) cc_final: 0.7886 (mmp) REVERT: J 216 PHE cc_start: 0.8513 (m-80) cc_final: 0.8216 (m-80) REVERT: K 68 LYS cc_start: 0.9793 (ttpt) cc_final: 0.9586 (ttpp) REVERT: K 87 ARG cc_start: 0.8736 (ttm110) cc_final: 0.8045 (tpt170) REVERT: K 121 LEU cc_start: 0.9292 (tp) cc_final: 0.9041 (tp) REVERT: K 157 ILE cc_start: 0.9537 (OUTLIER) cc_final: 0.9196 (pt) REVERT: K 182 GLU cc_start: 0.8294 (mt-10) cc_final: 0.8070 (tt0) REVERT: L 25 ILE cc_start: 0.9144 (tt) cc_final: 0.8857 (tt) REVERT: L 27 GLU cc_start: 0.7958 (tt0) cc_final: 0.7717 (tt0) REVERT: L 37 LEU cc_start: 0.8842 (tp) cc_final: 0.8603 (tp) REVERT: L 58 ARG cc_start: 0.8511 (ttp-170) cc_final: 0.8074 (ttp-170) REVERT: L 67 ASN cc_start: 0.8975 (m110) cc_final: 0.8439 (m110) REVERT: M 8 ILE cc_start: 0.9056 (pt) cc_final: 0.8537 (pt) REVERT: M 47 TYR cc_start: 0.8798 (m-80) cc_final: 0.8461 (m-80) REVERT: M 75 LYS cc_start: 0.9203 (mtmm) cc_final: 0.8486 (pttt) REVERT: M 92 ARG cc_start: 0.8579 (ttp80) cc_final: 0.8304 (ptp-170) REVERT: M 93 ASP cc_start: 0.9219 (OUTLIER) cc_final: 0.8936 (p0) REVERT: M 105 ASP cc_start: 0.7808 (t0) cc_final: 0.7122 (t0) REVERT: N 28 ARG cc_start: 0.9402 (ttp80) cc_final: 0.9126 (ttp80) REVERT: N 47 TYR cc_start: 0.9143 (m-80) cc_final: 0.8683 (m-80) REVERT: N 59 GLU cc_start: 0.9302 (OUTLIER) cc_final: 0.9043 (pt0) REVERT: N 81 MET cc_start: 0.8955 (mtt) cc_final: 0.8691 (mtt) REVERT: N 82 THR cc_start: 0.9507 (m) cc_final: 0.9249 (p) REVERT: N 83 ILE cc_start: 0.9572 (mt) cc_final: 0.9227 (mt) REVERT: N 84 LEU cc_start: 0.9349 (mt) cc_final: 0.8988 (mt) REVERT: N 86 ASN cc_start: 0.9200 (m-40) cc_final: 0.8928 (m110) REVERT: N 91 ASN cc_start: 0.8461 (m-40) cc_final: 0.8252 (m-40) REVERT: N 114 TYR cc_start: 0.7143 (t80) cc_final: 0.6864 (t80) REVERT: O 81 MET cc_start: 0.9311 (mtm) cc_final: 0.8222 (ptp) REVERT: O 91 ASN cc_start: 0.8935 (m-40) cc_final: 0.8611 (m110) REVERT: O 110 ILE cc_start: 0.8902 (OUTLIER) cc_final: 0.8689 (tp) REVERT: P 65 MET cc_start: 0.7747 (ttp) cc_final: 0.7471 (ttt) REVERT: P 145 ILE cc_start: 0.8764 (mt) cc_final: 0.8448 (mt) REVERT: P 209 LEU cc_start: 0.9688 (mt) cc_final: 0.9029 (mt) REVERT: P 242 GLN cc_start: 0.8944 (OUTLIER) cc_final: 0.8698 (pt0) REVERT: P 292 PHE cc_start: 0.9647 (m-80) cc_final: 0.9257 (m-80) REVERT: P 309 MET cc_start: 0.8716 (mtt) cc_final: 0.8091 (mmt) REVERT: P 431 LEU cc_start: 0.8912 (mt) cc_final: 0.8401 (tp) REVERT: P 438 MET cc_start: 0.9051 (mtp) cc_final: 0.8643 (ptp) REVERT: P 441 MET cc_start: 0.8626 (ptt) cc_final: 0.8344 (tmm) REVERT: Q 55 TRP cc_start: 0.9276 (m100) cc_final: 0.8059 (m100) REVERT: Q 77 ASP cc_start: 0.8736 (t0) cc_final: 0.8137 (t0) REVERT: Q 87 ILE cc_start: 0.9386 (mt) cc_final: 0.9168 (mm) REVERT: Q 93 ARG cc_start: 0.8659 (mtp180) cc_final: 0.8155 (ttp80) REVERT: Q 98 ILE cc_start: 0.8582 (pt) cc_final: 0.8357 (mm) REVERT: Q 113 GLU cc_start: 0.8993 (tm-30) cc_final: 0.8234 (tm-30) REVERT: Q 118 HIS cc_start: 0.9243 (t-90) cc_final: 0.8961 (t70) REVERT: Q 123 LYS cc_start: 0.9093 (mtmt) cc_final: 0.8790 (mmmm) REVERT: Q 125 ASP cc_start: 0.8596 (m-30) cc_final: 0.7361 (t70) REVERT: Q 130 LEU cc_start: 0.8818 (mt) cc_final: 0.8525 (mm) REVERT: Q 132 GLN cc_start: 0.9495 (mt0) cc_final: 0.9200 (pp30) REVERT: Q 133 LEU cc_start: 0.9445 (mt) cc_final: 0.8700 (mt) REVERT: Q 135 GLN cc_start: 0.9473 (tt0) cc_final: 0.9106 (mt0) REVERT: Q 217 LEU cc_start: 0.8752 (tp) cc_final: 0.8302 (tt) REVERT: R 14 THR cc_start: 0.8271 (m) cc_final: 0.7467 (p) REVERT: R 17 GLN cc_start: 0.8879 (mt0) cc_final: 0.8469 (mt0) REVERT: R 32 CYS cc_start: 0.8852 (m) cc_final: 0.8548 (m) REVERT: R 49 TYR cc_start: 0.8195 (m-80) cc_final: 0.7952 (m-10) REVERT: R 55 TRP cc_start: 0.8529 (m100) cc_final: 0.7441 (m100) REVERT: R 74 CYS cc_start: 0.7427 (m) cc_final: 0.6779 (m) REVERT: R 76 ASN cc_start: 0.8383 (p0) cc_final: 0.7941 (m110) REVERT: R 77 ASP cc_start: 0.7874 (t0) cc_final: 0.7650 (t0) REVERT: R 90 GLU cc_start: 0.8655 (mm-30) cc_final: 0.8170 (tp30) REVERT: R 93 ARG cc_start: 0.8312 (mtp180) cc_final: 0.8040 (ttp80) REVERT: R 126 TYR cc_start: 0.5699 (t80) cc_final: 0.5443 (t80) REVERT: R 150 ASN cc_start: 0.9079 (m-40) cc_final: 0.8871 (m-40) REVERT: R 151 PHE cc_start: 0.8981 (m-10) cc_final: 0.8544 (m-80) REVERT: R 161 MET cc_start: 0.9027 (mtm) cc_final: 0.8818 (mtt) REVERT: R 162 GLN cc_start: 0.9532 (mt0) cc_final: 0.9157 (mm-40) REVERT: R 166 TYR cc_start: 0.9399 (m-80) cc_final: 0.9123 (m-10) REVERT: R 176 ASN cc_start: 0.9405 (OUTLIER) cc_final: 0.8981 (p0) REVERT: R 184 HIS cc_start: 0.8710 (t70) cc_final: 0.8499 (t-90) REVERT: R 197 TYR cc_start: 0.8658 (t80) cc_final: 0.7759 (t80) REVERT: R 200 PHE cc_start: 0.8973 (t80) cc_final: 0.8256 (t80) REVERT: R 213 PHE cc_start: 0.8550 (m-80) cc_final: 0.8294 (m-80) REVERT: R 229 MET cc_start: 0.8769 (mmm) cc_final: 0.7743 (tpt) REVERT: S 101 PHE cc_start: 0.9099 (m-80) cc_final: 0.8865 (m-80) REVERT: S 104 LYS cc_start: 0.9026 (tppt) cc_final: 0.8806 (tptp) REVERT: S 113 GLU cc_start: 0.8719 (tp30) cc_final: 0.8198 (tm-30) REVERT: S 139 TYR cc_start: 0.7960 (t80) cc_final: 0.7528 (t80) REVERT: S 152 LEU cc_start: 0.9635 (mt) cc_final: 0.9069 (mt) REVERT: S 157 SER cc_start: 0.9436 (m) cc_final: 0.8967 (p) REVERT: S 161 MET cc_start: 0.9381 (ttp) cc_final: 0.9032 (tmm) REVERT: S 162 GLN cc_start: 0.9617 (mm-40) cc_final: 0.8823 (tp40) REVERT: S 166 TYR cc_start: 0.9261 (m-80) cc_final: 0.8568 (m-80) REVERT: S 170 GLU cc_start: 0.8666 (tt0) cc_final: 0.8196 (tp30) REVERT: S 218 PRO cc_start: 0.9323 (Cg_endo) cc_final: 0.8980 (Cg_exo) REVERT: S 244 ASP cc_start: 0.9246 (m-30) cc_final: 0.8927 (m-30) REVERT: a 10 MET cc_start: 0.7953 (tpt) cc_final: 0.7733 (tpt) REVERT: a 16 PHE cc_start: 0.7548 (OUTLIER) cc_final: 0.7271 (m-10) REVERT: a 24 CYS cc_start: 0.9467 (m) cc_final: 0.8994 (t) REVERT: a 59 GLU cc_start: 0.9306 (mt-10) cc_final: 0.8984 (mp0) REVERT: a 62 ASP cc_start: 0.8629 (t0) cc_final: 0.8359 (t0) REVERT: a 107 GLU cc_start: 0.9065 (mt-10) cc_final: 0.8515 (tm-30) REVERT: a 108 LEU cc_start: 0.9079 (mt) cc_final: 0.8786 (mt) REVERT: a 124 GLU cc_start: 0.9036 (mt-10) cc_final: 0.8722 (pt0) REVERT: a 245 TYR cc_start: 0.7931 (OUTLIER) cc_final: 0.7620 (m-10) REVERT: a 270 MET cc_start: 0.8880 (mmt) cc_final: 0.8603 (mpp) REVERT: a 283 LEU cc_start: 0.8214 (OUTLIER) cc_final: 0.7826 (mm) REVERT: a 298 ARG cc_start: 0.9158 (mmm160) cc_final: 0.8793 (mmm160) REVERT: a 322 GLU cc_start: 0.7419 (mt-10) cc_final: 0.6976 (tp30) REVERT: a 339 ARG cc_start: 0.9252 (mmm-85) cc_final: 0.8967 (mmm-85) REVERT: a 534 ASN cc_start: 0.8542 (m-40) cc_final: 0.8187 (m-40) REVERT: a 570 TYR cc_start: 0.8322 (m-10) cc_final: 0.8047 (m-80) REVERT: a 571 PHE cc_start: 0.8376 (m-80) cc_final: 0.8038 (m-80) REVERT: a 576 GLU cc_start: 0.9112 (tp30) cc_final: 0.8427 (tp30) REVERT: a 580 MET cc_start: 0.8976 (mtp) cc_final: 0.8561 (mtp) REVERT: a 616 MET cc_start: 0.8247 (tmm) cc_final: 0.7777 (tmm) REVERT: a 645 MET cc_start: 0.8860 (ppp) cc_final: 0.8613 (ppp) REVERT: a 778 PHE cc_start: 0.7995 (m-80) cc_final: 0.7774 (m-80) REVERT: a 790 ILE cc_start: 0.8795 (mt) cc_final: 0.8475 (mt) REVERT: a 794 MET cc_start: 0.8203 (tmm) cc_final: 0.7679 (tmm) REVERT: a 823 PHE cc_start: 0.6836 (t80) cc_final: 0.6519 (t80) REVERT: a 824 LEU cc_start: 0.8871 (mt) cc_final: 0.8556 (mt) REVERT: a 826 PHE cc_start: 0.7374 (m-80) cc_final: 0.7152 (t80) REVERT: b 28 ILE cc_start: 0.9506 (pt) cc_final: 0.9273 (pt) REVERT: b 107 MET cc_start: 0.8123 (tpp) cc_final: 0.7917 (tpp) REVERT: b 113 ASN cc_start: 0.8127 (t0) cc_final: 0.7922 (t0) REVERT: b 114 MET cc_start: 0.7848 (mmt) cc_final: 0.7436 (mmt) REVERT: b 188 LEU cc_start: 0.8715 (tp) cc_final: 0.8491 (tt) REVERT: c 272 TYR cc_start: 0.8644 (t80) cc_final: 0.8214 (t80) REVERT: c 338 ARG cc_start: 0.8481 (ptp90) cc_final: 0.7992 (ttp-110) REVERT: c 429 MET cc_start: 0.8424 (ptp) cc_final: 0.7380 (mtp) REVERT: c 434 THR cc_start: 0.8592 (m) cc_final: 0.7951 (p) REVERT: c 446 MET cc_start: 0.7883 (pmm) cc_final: 0.7427 (mmt) REVERT: d 13 ASN cc_start: 0.7671 (m110) cc_final: 0.7436 (m110) REVERT: d 40 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7208 (mm-30) REVERT: d 47 LEU cc_start: 0.9271 (mt) cc_final: 0.8956 (pp) REVERT: d 119 GLN cc_start: 0.8419 (mp10) cc_final: 0.8218 (mp10) REVERT: d 171 GLN cc_start: 0.8826 (tt0) cc_final: 0.8595 (pp30) REVERT: d 255 LEU cc_start: 0.8968 (mp) cc_final: 0.8696 (mp) REVERT: d 323 GLU cc_start: 0.8421 (tt0) cc_final: 0.7990 (mm-30) REVERT: d 347 TYR cc_start: 0.7903 (p90) cc_final: 0.7251 (p90) REVERT: e 17 TRP cc_start: 0.7815 (m100) cc_final: 0.7268 (m100) REVERT: e 50 LEU cc_start: 0.7621 (OUTLIER) cc_final: 0.7305 (tt) REVERT: e 63 LEU cc_start: 0.8361 (mt) cc_final: 0.7889 (tt) REVERT: f 67 TYR cc_start: 0.7080 (m-80) cc_final: 0.6748 (t80) REVERT: g 10 TYR cc_start: 0.8685 (p90) cc_final: 0.8123 (p90) REVERT: g 12 SER cc_start: 0.8918 (p) cc_final: 0.8580 (t) REVERT: g 28 MET cc_start: 0.8681 (tpp) cc_final: 0.8432 (mtm) REVERT: h 127 LEU cc_start: 0.8755 (tp) cc_final: 0.8528 (tp) REVERT: i 23 MET cc_start: 0.8491 (tpp) cc_final: 0.8066 (tpp) REVERT: i 37 SER cc_start: 0.8653 (m) cc_final: 0.8381 (p) REVERT: i 108 PHE cc_start: 0.7583 (t80) cc_final: 0.7309 (m-80) REVERT: i 135 LEU cc_start: 0.8586 (tp) cc_final: 0.8306 (mp) REVERT: j 23 MET cc_start: 0.8934 (tpt) cc_final: 0.8571 (tpp) REVERT: j 37 SER cc_start: 0.9106 (m) cc_final: 0.8657 (p) REVERT: j 47 MET cc_start: 0.8211 (ttp) cc_final: 0.7926 (tpp) REVERT: j 68 TYR cc_start: 0.8843 (m-80) cc_final: 0.8259 (m-80) REVERT: j 139 GLU cc_start: 0.8317 (tm-30) cc_final: 0.8044 (tm-30) REVERT: k 13 PHE cc_start: 0.8800 (t80) cc_final: 0.8412 (t80) REVERT: k 48 ARG cc_start: 0.8421 (mmm160) cc_final: 0.8201 (mmm160) REVERT: m 10 TYR cc_start: 0.8700 (p90) cc_final: 0.6668 (m-80) REVERT: m 32 TYR cc_start: 0.7829 (t80) cc_final: 0.7531 (t80) REVERT: m 78 ASN cc_start: 0.8253 (p0) cc_final: 0.7675 (p0) REVERT: m 154 THR cc_start: 0.8454 (p) cc_final: 0.8246 (m) REVERT: n 23 MET cc_start: 0.8210 (tpt) cc_final: 0.7971 (tpp) REVERT: n 61 MET cc_start: 0.7986 (mtt) cc_final: 0.7681 (mtm) REVERT: n 108 PHE cc_start: 0.8268 (t80) cc_final: 0.7875 (t80) REVERT: n 155 LYS cc_start: 0.7847 (tptp) cc_final: 0.7254 (tptm) REVERT: o 61 MET cc_start: 0.9132 (mmt) cc_final: 0.8901 (mmm) REVERT: o 90 PHE cc_start: 0.8545 (m-80) cc_final: 0.8291 (m-80) REVERT: o 141 LEU cc_start: 0.8481 (mp) cc_final: 0.8180 (mp) outliers start: 284 outliers final: 173 residues processed: 2679 average time/residue: 0.6801 time to fit residues: 3088.8684 Evaluate side-chains 2324 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 190 poor density : 2134 time to evaluate : 6.089 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 167 MET Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 481 GLU Chi-restraints excluded: chain A residue 578 LEU Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 262 SER Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 516 LYS Chi-restraints excluded: chain B residue 546 SER Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain C residue 18 PHE Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 286 GLU Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 384 SER Chi-restraints excluded: chain C residue 404 VAL Chi-restraints excluded: chain C residue 504 THR Chi-restraints excluded: chain C residue 537 THR Chi-restraints excluded: chain D residue 118 ILE Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 174 ILE Chi-restraints excluded: chain D residue 187 GLN Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 472 THR Chi-restraints excluded: chain D residue 495 ILE Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 85 GLN Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 137 LYS Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 310 VAL Chi-restraints excluded: chain E residue 360 ASP Chi-restraints excluded: chain E residue 361 ILE Chi-restraints excluded: chain F residue 39 TYR Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain F residue 227 PHE Chi-restraints excluded: chain F residue 237 ASN Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 293 VAL Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain H residue 12 SER Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 88 ASN Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 181 GLU Chi-restraints excluded: chain H residue 209 LYS Chi-restraints excluded: chain H residue 212 ILE Chi-restraints excluded: chain I residue 139 GLN Chi-restraints excluded: chain I residue 148 VAL Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 157 ILE Chi-restraints excluded: chain L residue 28 LEU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain N residue 5 SER Chi-restraints excluded: chain N residue 59 GLU Chi-restraints excluded: chain N residue 68 SER Chi-restraints excluded: chain O residue 55 PHE Chi-restraints excluded: chain O residue 66 HIS Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain O residue 110 ILE Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 121 THR Chi-restraints excluded: chain P residue 200 CYS Chi-restraints excluded: chain P residue 242 GLN Chi-restraints excluded: chain P residue 265 ILE Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 172 ASN Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 119 VAL Chi-restraints excluded: chain R residue 133 LEU Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 176 ASN Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 198 HIS Chi-restraints excluded: chain a residue 16 PHE Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 80 MET Chi-restraints excluded: chain a residue 191 CYS Chi-restraints excluded: chain a residue 245 TYR Chi-restraints excluded: chain a residue 283 LEU Chi-restraints excluded: chain a residue 306 THR Chi-restraints excluded: chain a residue 307 LEU Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 341 THR Chi-restraints excluded: chain a residue 367 THR Chi-restraints excluded: chain a residue 525 ILE Chi-restraints excluded: chain a residue 550 LEU Chi-restraints excluded: chain a residue 562 TYR Chi-restraints excluded: chain a residue 587 LEU Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 734 SER Chi-restraints excluded: chain a residue 755 VAL Chi-restraints excluded: chain a residue 783 PHE Chi-restraints excluded: chain b residue 20 ILE Chi-restraints excluded: chain b residue 67 TRP Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 119 SER Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 328 VAL Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 376 SER Chi-restraints excluded: chain c residue 381 ASN Chi-restraints excluded: chain c residue 442 SER Chi-restraints excluded: chain c residue 450 ASP Chi-restraints excluded: chain d residue 72 ASP Chi-restraints excluded: chain d residue 110 ILE Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 290 LEU Chi-restraints excluded: chain e residue 13 PHE Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 53 LEU Chi-restraints excluded: chain e residue 77 ARG Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 110 ILE Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 39 THR Chi-restraints excluded: chain h residue 67 ILE Chi-restraints excluded: chain h residue 74 VAL Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 132 ILE Chi-restraints excluded: chain h residue 133 LEU Chi-restraints excluded: chain h residue 136 ILE Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain i residue 45 SER Chi-restraints excluded: chain i residue 64 ILE Chi-restraints excluded: chain i residue 67 ILE Chi-restraints excluded: chain i residue 112 ILE Chi-restraints excluded: chain i residue 115 ASP Chi-restraints excluded: chain j residue 20 SER Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 67 ILE Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 121 THR Chi-restraints excluded: chain j residue 129 VAL Chi-restraints excluded: chain j residue 132 ILE Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain k residue 79 SER Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 147 ILE Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 55 SER Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 132 ILE Chi-restraints excluded: chain m residue 7 ASN Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 39 THR Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 127 LEU Chi-restraints excluded: chain n residue 20 SER Chi-restraints excluded: chain n residue 65 ILE Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 87 TYR Chi-restraints excluded: chain n residue 98 SER Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 132 ILE Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain p residue 310 VAL Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 457 optimal weight: 1.9990 chunk 255 optimal weight: 0.4980 chunk 685 optimal weight: 0.9980 chunk 560 optimal weight: 0.8980 chunk 227 optimal weight: 0.9990 chunk 825 optimal weight: 0.5980 chunk 891 optimal weight: 0.9980 chunk 734 optimal weight: 1.9990 chunk 818 optimal weight: 1.9990 chunk 281 optimal weight: 0.0270 chunk 661 optimal weight: 0.6980 overall best weight: 0.5438 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 GLN A 543 ASN ** A 609 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 225 HIS ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 343 HIS ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 171 GLN ** E 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 226 ASN ** F 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 244 ASN G 336 HIS H 46 GLN H 85 GLN ** H 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 66 GLN I 139 GLN ** J 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 67 ASN ** M 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 259 HIS ** P 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 440 HIS ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 120 ASN S 176 ASN S 184 HIS ** S 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 194 ASN ** a 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 489 ASN ** a 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 130 ASN d 10 ASN ** d 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 309 GLN ** e 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 92 GLN i 7 ASN ** j 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 92 GLN ** n 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7837 moved from start: 0.4497 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 73259 Z= 0.228 Angle : 0.683 17.628 98986 Z= 0.355 Chirality : 0.044 0.326 11234 Planarity : 0.005 0.074 12666 Dihedral : 5.317 119.344 9944 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 14.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.87 % Favored : 98.13 % Rotamer: Outliers : 3.76 % Allowed : 17.36 % Favored : 78.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.09), residues: 9084 helix: 0.80 (0.07), residues: 5444 sheet: -0.65 (0.18), residues: 748 loop : 0.09 (0.12), residues: 2892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP a 523 HIS 0.015 0.001 HIS A 164 PHE 0.050 0.002 PHE I 18 TYR 0.028 0.002 TYR S 112 ARG 0.017 0.001 ARG P 382 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2591 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 2298 time to evaluate : 6.346 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: A 41 GLU cc_start: 0.8354 (tt0) cc_final: 0.7929 (tt0) REVERT: A 186 ASP cc_start: 0.8265 (m-30) cc_final: 0.7901 (t0) REVERT: A 206 VAL cc_start: 0.9464 (t) cc_final: 0.9223 (m) REVERT: A 224 ASN cc_start: 0.9271 (p0) cc_final: 0.8948 (p0) REVERT: A 232 ARG cc_start: 0.8137 (mtm-85) cc_final: 0.7739 (mtm110) REVERT: A 265 LYS cc_start: 0.8108 (ptmt) cc_final: 0.7756 (ptpp) REVERT: A 284 MET cc_start: 0.8374 (tpt) cc_final: 0.7741 (tpt) REVERT: A 286 GLU cc_start: 0.8453 (tt0) cc_final: 0.7974 (tp30) REVERT: A 346 MET cc_start: 0.7956 (ttm) cc_final: 0.7687 (ttm) REVERT: A 350 SER cc_start: 0.8586 (t) cc_final: 0.8339 (m) REVERT: A 360 GLU cc_start: 0.7635 (tt0) cc_final: 0.7365 (tt0) REVERT: A 411 SER cc_start: 0.8695 (t) cc_final: 0.8349 (p) REVERT: A 439 LEU cc_start: 0.8618 (mm) cc_final: 0.8342 (tp) REVERT: A 457 TYR cc_start: 0.8432 (m-80) cc_final: 0.8197 (m-10) REVERT: A 463 GLU cc_start: 0.8379 (tp30) cc_final: 0.8102 (tp30) REVERT: A 466 ASP cc_start: 0.7910 (p0) cc_final: 0.7588 (p0) REVERT: A 476 ARG cc_start: 0.8865 (ttp-170) cc_final: 0.8633 (ttp-170) REVERT: A 503 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8267 (mm-30) REVERT: A 550 MET cc_start: 0.9237 (mmm) cc_final: 0.8627 (mmm) REVERT: A 552 ARG cc_start: 0.9194 (ttt180) cc_final: 0.8888 (mtm180) REVERT: A 573 HIS cc_start: 0.8713 (t-170) cc_final: 0.8382 (t-170) REVERT: A 586 PHE cc_start: 0.8696 (m-80) cc_final: 0.8171 (m-80) REVERT: B 30 THR cc_start: 0.9166 (m) cc_final: 0.8794 (p) REVERT: B 39 MET cc_start: 0.8947 (tpt) cc_final: 0.8663 (tpt) REVERT: B 205 MET cc_start: 0.8695 (mtm) cc_final: 0.8486 (mtm) REVERT: B 229 THR cc_start: 0.9476 (OUTLIER) cc_final: 0.9209 (p) REVERT: B 234 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8393 (mt) REVERT: B 235 ASP cc_start: 0.7631 (m-30) cc_final: 0.7049 (m-30) REVERT: B 279 GLU cc_start: 0.8198 (mm-30) cc_final: 0.7479 (mm-30) REVERT: B 293 GLU cc_start: 0.8095 (mt-10) cc_final: 0.7713 (mm-30) REVERT: B 314 ASN cc_start: 0.8113 (m-40) cc_final: 0.7847 (m110) REVERT: B 318 MET cc_start: 0.8664 (mmm) cc_final: 0.8358 (mmm) REVERT: B 350 SER cc_start: 0.7663 (t) cc_final: 0.7154 (m) REVERT: B 405 SER cc_start: 0.9015 (m) cc_final: 0.8636 (p) REVERT: B 457 TYR cc_start: 0.8340 (m-80) cc_final: 0.8105 (m-80) REVERT: B 462 ASP cc_start: 0.8855 (m-30) cc_final: 0.8558 (m-30) REVERT: B 478 LYS cc_start: 0.9432 (mttt) cc_final: 0.9122 (mttt) REVERT: B 506 LYS cc_start: 0.9125 (mttt) cc_final: 0.8506 (ptmt) REVERT: B 511 VAL cc_start: 0.9618 (t) cc_final: 0.9192 (p) REVERT: B 548 TYR cc_start: 0.9092 (t80) cc_final: 0.8542 (t80) REVERT: B 550 MET cc_start: 0.8985 (mmp) cc_final: 0.8614 (mmp) REVERT: B 571 ARG cc_start: 0.9037 (ttp80) cc_final: 0.8808 (ttp80) REVERT: B 598 LYS cc_start: 0.9305 (ptpp) cc_final: 0.8981 (ptpp) REVERT: B 612 PHE cc_start: 0.9483 (m-80) cc_final: 0.9154 (m-80) REVERT: C 39 MET cc_start: 0.8266 (OUTLIER) cc_final: 0.8025 (ttt) REVERT: C 166 ILE cc_start: 0.9074 (tp) cc_final: 0.8723 (mt) REVERT: C 175 SER cc_start: 0.9190 (t) cc_final: 0.8967 (p) REVERT: C 188 SER cc_start: 0.9122 (m) cc_final: 0.8691 (p) REVERT: C 189 ASP cc_start: 0.7555 (m-30) cc_final: 0.6992 (m-30) REVERT: C 206 VAL cc_start: 0.9178 (t) cc_final: 0.8819 (m) REVERT: C 219 GLU cc_start: 0.7956 (tp30) cc_final: 0.7593 (tt0) REVERT: C 254 CYS cc_start: 0.7722 (m) cc_final: 0.7165 (m) REVERT: C 262 SER cc_start: 0.8426 (m) cc_final: 0.7926 (p) REVERT: C 270 ASP cc_start: 0.7984 (m-30) cc_final: 0.7599 (m-30) REVERT: C 286 GLU cc_start: 0.8967 (OUTLIER) cc_final: 0.8482 (tm-30) REVERT: C 296 MET cc_start: 0.8543 (ptm) cc_final: 0.8250 (ptm) REVERT: C 368 MET cc_start: 0.8996 (mmp) cc_final: 0.8687 (mmm) REVERT: C 404 VAL cc_start: 0.8952 (OUTLIER) cc_final: 0.8743 (p) REVERT: C 416 ASP cc_start: 0.8302 (t0) cc_final: 0.7333 (t0) REVERT: C 419 ASP cc_start: 0.8047 (m-30) cc_final: 0.7574 (m-30) REVERT: C 436 ASP cc_start: 0.7982 (t0) cc_final: 0.7457 (t0) REVERT: C 438 LYS cc_start: 0.8507 (mtmm) cc_final: 0.8096 (mtmm) REVERT: C 451 LEU cc_start: 0.8562 (tp) cc_final: 0.8230 (tp) REVERT: C 478 LYS cc_start: 0.8843 (mttt) cc_final: 0.8401 (tppt) REVERT: C 487 GLU cc_start: 0.8971 (tp30) cc_final: 0.8716 (pt0) REVERT: C 488 ASP cc_start: 0.9290 (m-30) cc_final: 0.8836 (m-30) REVERT: C 523 ASN cc_start: 0.8833 (t0) cc_final: 0.8107 (t0) REVERT: C 527 PRO cc_start: 0.9617 (Cg_exo) cc_final: 0.9280 (Cg_endo) REVERT: C 530 ARG cc_start: 0.7993 (ttm110) cc_final: 0.7647 (ttp-110) REVERT: C 540 MET cc_start: 0.8658 (mtp) cc_final: 0.8363 (mtp) REVERT: C 580 LYS cc_start: 0.9228 (mmmt) cc_final: 0.8968 (mmtm) REVERT: C 591 LYS cc_start: 0.9396 (mttt) cc_final: 0.9092 (ptpp) REVERT: C 592 ASP cc_start: 0.7053 (t0) cc_final: 0.6837 (t0) REVERT: D 127 MET cc_start: 0.8391 (mtp) cc_final: 0.7771 (mpp) REVERT: D 157 PRO cc_start: 0.8858 (Cg_exo) cc_final: 0.8614 (Cg_endo) REVERT: D 161 GLN cc_start: 0.8962 (tp40) cc_final: 0.8692 (tp-100) REVERT: D 180 MET cc_start: 0.7623 (OUTLIER) cc_final: 0.7082 (mmm) REVERT: D 183 ILE cc_start: 0.8984 (mt) cc_final: 0.8518 (tt) REVERT: D 187 GLN cc_start: 0.8159 (OUTLIER) cc_final: 0.7662 (tt0) REVERT: D 249 GLU cc_start: 0.8193 (tm-30) cc_final: 0.7839 (tm-30) REVERT: D 284 PHE cc_start: 0.8900 (t80) cc_final: 0.8591 (t80) REVERT: D 300 MET cc_start: 0.9240 (mmm) cc_final: 0.9020 (mmm) REVERT: D 315 GLU cc_start: 0.8296 (mt-10) cc_final: 0.8044 (pm20) REVERT: D 374 GLU cc_start: 0.8906 (mp0) cc_final: 0.8624 (mp0) REVERT: D 393 ASN cc_start: 0.8819 (t0) cc_final: 0.8601 (t0) REVERT: D 402 MET cc_start: 0.8937 (tpt) cc_final: 0.8399 (tpp) REVERT: D 417 ASP cc_start: 0.9025 (m-30) cc_final: 0.8757 (p0) REVERT: D 436 LYS cc_start: 0.9637 (tmmt) cc_final: 0.9213 (tptt) REVERT: D 452 LEU cc_start: 0.8667 (tp) cc_final: 0.8397 (tp) REVERT: D 460 LYS cc_start: 0.9188 (tttt) cc_final: 0.8787 (tptp) REVERT: D 489 LYS cc_start: 0.9351 (tttt) cc_final: 0.8522 (tppt) REVERT: D 495 ILE cc_start: 0.8642 (mt) cc_final: 0.8402 (tt) REVERT: E 63 VAL cc_start: 0.9364 (t) cc_final: 0.9130 (p) REVERT: E 146 LEU cc_start: 0.9355 (tp) cc_final: 0.8843 (tp) REVERT: E 168 GLU cc_start: 0.7396 (tp30) cc_final: 0.6793 (tp30) REVERT: E 214 LYS cc_start: 0.8719 (tmtt) cc_final: 0.8501 (tptt) REVERT: E 237 ASN cc_start: 0.7460 (p0) cc_final: 0.7149 (p0) REVERT: E 250 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7921 (mt-10) REVERT: E 300 MET cc_start: 0.8818 (mmm) cc_final: 0.8458 (mmm) REVERT: E 359 ASP cc_start: 0.8692 (t0) cc_final: 0.8423 (t0) REVERT: E 360 ASP cc_start: 0.8713 (OUTLIER) cc_final: 0.7667 (p0) REVERT: E 363 HIS cc_start: 0.8187 (t70) cc_final: 0.7801 (t-90) REVERT: E 380 ASP cc_start: 0.8460 (t0) cc_final: 0.7969 (t70) REVERT: E 381 ARG cc_start: 0.8910 (tpp80) cc_final: 0.8687 (mtp85) REVERT: E 382 GLN cc_start: 0.8709 (mm-40) cc_final: 0.8394 (mp10) REVERT: E 406 ILE cc_start: 0.8606 (mm) cc_final: 0.8248 (mm) REVERT: E 410 MET cc_start: 0.7644 (mtm) cc_final: 0.7345 (mtm) REVERT: E 460 LYS cc_start: 0.9012 (tmtt) cc_final: 0.8800 (tmtt) REVERT: E 482 GLN cc_start: 0.8818 (tm-30) cc_final: 0.8170 (tm-30) REVERT: E 491 MET cc_start: 0.8589 (mmm) cc_final: 0.7803 (mmm) REVERT: F 128 LEU cc_start: 0.9083 (mt) cc_final: 0.8794 (mt) REVERT: F 201 GLU cc_start: 0.8511 (mp0) cc_final: 0.8276 (mt-10) REVERT: F 234 MET cc_start: 0.8654 (mpp) cc_final: 0.7675 (mpp) REVERT: F 256 ASN cc_start: 0.8943 (p0) cc_final: 0.8589 (p0) REVERT: F 327 MET cc_start: 0.8981 (ttt) cc_final: 0.8567 (ttm) REVERT: F 361 ILE cc_start: 0.8349 (tp) cc_final: 0.8004 (tt) REVERT: F 380 ASP cc_start: 0.7302 (t0) cc_final: 0.7034 (t0) REVERT: F 388 ILE cc_start: 0.8870 (mt) cc_final: 0.8436 (mm) REVERT: F 403 LYS cc_start: 0.8303 (mmmt) cc_final: 0.8036 (mmmt) REVERT: F 418 VAL cc_start: 0.6307 (t) cc_final: 0.5677 (t) REVERT: F 450 LEU cc_start: 0.8988 (mt) cc_final: 0.8779 (mt) REVERT: F 481 TRP cc_start: 0.8441 (m100) cc_final: 0.8163 (m100) REVERT: G 54 LEU cc_start: 0.9398 (mm) cc_final: 0.9110 (mm) REVERT: G 76 MET cc_start: 0.8880 (tpp) cc_final: 0.8637 (mmt) REVERT: G 127 LYS cc_start: 0.9547 (mmmt) cc_final: 0.9239 (mmtm) REVERT: G 143 TYR cc_start: 0.7215 (t80) cc_final: 0.6523 (t80) REVERT: H 16 GLN cc_start: 0.8187 (tt0) cc_final: 0.7929 (tt0) REVERT: H 27 GLN cc_start: 0.8107 (OUTLIER) cc_final: 0.7904 (mt0) REVERT: H 31 ASN cc_start: 0.8740 (m-40) cc_final: 0.8298 (m-40) REVERT: H 46 GLN cc_start: 0.9137 (mt0) cc_final: 0.8873 (mp10) REVERT: H 50 LYS cc_start: 0.9286 (mttm) cc_final: 0.9000 (tppt) REVERT: H 53 GLU cc_start: 0.9107 (mt-10) cc_final: 0.8469 (mt-10) REVERT: H 86 ASN cc_start: 0.8173 (t0) cc_final: 0.7694 (t0) REVERT: H 88 ASN cc_start: 0.8609 (OUTLIER) cc_final: 0.8356 (p0) REVERT: H 133 LYS cc_start: 0.9516 (mmmt) cc_final: 0.9247 (tppt) REVERT: H 136 ARG cc_start: 0.8330 (mtm-85) cc_final: 0.7884 (ptp-110) REVERT: H 154 SER cc_start: 0.9088 (t) cc_final: 0.8859 (p) REVERT: H 159 ASP cc_start: 0.8601 (t0) cc_final: 0.8253 (t0) REVERT: H 160 GLU cc_start: 0.8823 (tt0) cc_final: 0.8589 (pp20) REVERT: H 174 HIS cc_start: 0.8856 (m90) cc_final: 0.8430 (m-70) REVERT: H 178 PRO cc_start: 0.8703 (Cg_exo) cc_final: 0.8362 (Cg_endo) REVERT: H 207 GLU cc_start: 0.8763 (tp30) cc_final: 0.8082 (tm-30) REVERT: H 209 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8770 (ttmt) REVERT: H 210 LYS cc_start: 0.9297 (tttm) cc_final: 0.8857 (ttmt) REVERT: H 212 ILE cc_start: 0.8988 (OUTLIER) cc_final: 0.8769 (tt) REVERT: I 73 SER cc_start: 0.9262 (t) cc_final: 0.8846 (p) REVERT: I 97 GLU cc_start: 0.9046 (mt-10) cc_final: 0.8388 (tm-30) REVERT: I 168 ASP cc_start: 0.7791 (t0) cc_final: 0.6646 (t0) REVERT: I 194 ASN cc_start: 0.9022 (t0) cc_final: 0.8144 (t0) REVERT: I 207 MET cc_start: 0.8888 (mtp) cc_final: 0.8579 (mtm) REVERT: J 63 GLN cc_start: 0.9210 (mt0) cc_final: 0.8971 (pm20) REVERT: J 78 GLN cc_start: 0.8484 (mt0) cc_final: 0.8271 (pt0) REVERT: J 92 THR cc_start: 0.9148 (m) cc_final: 0.8754 (p) REVERT: J 93 ASP cc_start: 0.8717 (m-30) cc_final: 0.8383 (t0) REVERT: J 96 ASN cc_start: 0.9307 (m-40) cc_final: 0.9071 (m-40) REVERT: J 112 TYR cc_start: 0.9046 (t80) cc_final: 0.8727 (t80) REVERT: J 120 VAL cc_start: 0.9308 (t) cc_final: 0.9031 (m) REVERT: J 121 LEU cc_start: 0.8636 (tp) cc_final: 0.8433 (tt) REVERT: J 129 GLU cc_start: 0.8385 (mm-30) cc_final: 0.8165 (mm-30) REVERT: J 155 TYR cc_start: 0.8973 (t80) cc_final: 0.8536 (t80) REVERT: J 168 ASP cc_start: 0.7629 (t0) cc_final: 0.7008 (t0) REVERT: J 189 LYS cc_start: 0.8722 (mttt) cc_final: 0.8290 (mtpp) REVERT: J 206 GLN cc_start: 0.8828 (mt0) cc_final: 0.8446 (mt0) REVERT: J 207 MET cc_start: 0.8303 (mmm) cc_final: 0.8074 (mmp) REVERT: K 69 LYS cc_start: 0.9687 (mmtm) cc_final: 0.9464 (mmtm) REVERT: K 87 ARG cc_start: 0.8709 (ttm110) cc_final: 0.8340 (tpt170) REVERT: K 121 LEU cc_start: 0.9254 (tp) cc_final: 0.9042 (tt) REVERT: K 207 MET cc_start: 0.8482 (mtt) cc_final: 0.8278 (mtt) REVERT: K 208 MET cc_start: 0.8834 (tpp) cc_final: 0.8512 (mmm) REVERT: L 25 ILE cc_start: 0.9378 (tt) cc_final: 0.9168 (tt) REVERT: L 33 HIS cc_start: 0.8407 (m90) cc_final: 0.8109 (m90) REVERT: L 47 GLU cc_start: 0.8399 (mt-10) cc_final: 0.7867 (mp0) REVERT: L 50 ASP cc_start: 0.8383 (p0) cc_final: 0.7161 (p0) REVERT: L 67 ASN cc_start: 0.8688 (m-40) cc_final: 0.8276 (m110) REVERT: M 47 TYR cc_start: 0.9125 (m-80) cc_final: 0.8547 (m-80) REVERT: M 92 ARG cc_start: 0.8438 (ttp80) cc_final: 0.8177 (ptm160) REVERT: M 93 ASP cc_start: 0.9221 (p0) cc_final: 0.8845 (p0) REVERT: M 96 LEU cc_start: 0.8162 (tp) cc_final: 0.7761 (tp) REVERT: M 107 ARG cc_start: 0.8112 (ttm110) cc_final: 0.7851 (tpp80) REVERT: N 28 ARG cc_start: 0.9050 (ttp80) cc_final: 0.8744 (ttp80) REVERT: N 32 ARG cc_start: 0.9256 (mtp180) cc_final: 0.9051 (ptm160) REVERT: N 47 TYR cc_start: 0.9205 (m-80) cc_final: 0.8686 (m-80) REVERT: N 77 THR cc_start: 0.9517 (m) cc_final: 0.9291 (p) REVERT: N 82 THR cc_start: 0.9456 (m) cc_final: 0.9135 (p) REVERT: N 83 ILE cc_start: 0.9559 (mt) cc_final: 0.9207 (mt) REVERT: N 86 ASN cc_start: 0.9223 (m-40) cc_final: 0.8928 (m110) REVERT: N 91 ASN cc_start: 0.8341 (m-40) cc_final: 0.8124 (m-40) REVERT: N 93 ASP cc_start: 0.8709 (p0) cc_final: 0.8461 (p0) REVERT: N 97 ASP cc_start: 0.9035 (p0) cc_final: 0.8776 (p0) REVERT: N 114 TYR cc_start: 0.7047 (t80) cc_final: 0.6802 (t80) REVERT: O 75 LYS cc_start: 0.9467 (pttm) cc_final: 0.9105 (pttm) REVERT: O 81 MET cc_start: 0.9342 (mtm) cc_final: 0.8312 (ptp) REVERT: O 91 ASN cc_start: 0.8998 (m-40) cc_final: 0.8632 (m110) REVERT: O 110 ILE cc_start: 0.8980 (OUTLIER) cc_final: 0.8526 (tp) REVERT: P 105 HIS cc_start: 0.8449 (m-70) cc_final: 0.8034 (m90) REVERT: P 148 LEU cc_start: 0.9541 (mt) cc_final: 0.9219 (pp) REVERT: P 238 GLN cc_start: 0.9357 (pm20) cc_final: 0.8841 (pm20) REVERT: P 239 LEU cc_start: 0.9481 (mt) cc_final: 0.8963 (mt) REVERT: P 309 MET cc_start: 0.8601 (mtt) cc_final: 0.7904 (mmt) REVERT: Q 33 MET cc_start: 0.8596 (tmm) cc_final: 0.7930 (tmm) REVERT: Q 44 LYS cc_start: 0.9366 (tppt) cc_final: 0.9132 (tppt) REVERT: Q 61 ARG cc_start: 0.8381 (mmp80) cc_final: 0.8026 (mmp80) REVERT: Q 93 ARG cc_start: 0.8609 (mtp180) cc_final: 0.8076 (ttp80) REVERT: Q 98 ILE cc_start: 0.8544 (pt) cc_final: 0.8330 (mm) REVERT: Q 123 LYS cc_start: 0.9069 (mtmt) cc_final: 0.8782 (mmmm) REVERT: Q 125 ASP cc_start: 0.8668 (m-30) cc_final: 0.7276 (t70) REVERT: Q 129 LYS cc_start: 0.9002 (mttt) cc_final: 0.8009 (mtmt) REVERT: Q 132 GLN cc_start: 0.9488 (mt0) cc_final: 0.9203 (mp10) REVERT: Q 133 LEU cc_start: 0.9421 (mt) cc_final: 0.9160 (mt) REVERT: Q 151 PHE cc_start: 0.8728 (m-10) cc_final: 0.8461 (m-80) REVERT: Q 200 PHE cc_start: 0.8781 (t80) cc_final: 0.8461 (t80) REVERT: Q 217 LEU cc_start: 0.9054 (tp) cc_final: 0.8791 (tp) REVERT: R 32 CYS cc_start: 0.8896 (m) cc_final: 0.8564 (m) REVERT: R 55 TRP cc_start: 0.8318 (m100) cc_final: 0.7503 (m100) REVERT: R 60 TYR cc_start: 0.9036 (m-80) cc_final: 0.8153 (m-10) REVERT: R 74 CYS cc_start: 0.7347 (m) cc_final: 0.6644 (m) REVERT: R 76 ASN cc_start: 0.8481 (p0) cc_final: 0.8021 (m110) REVERT: R 90 GLU cc_start: 0.8732 (mm-30) cc_final: 0.7729 (mm-30) REVERT: R 93 ARG cc_start: 0.8278 (mtp180) cc_final: 0.7949 (ttp80) REVERT: R 151 PHE cc_start: 0.9038 (m-10) cc_final: 0.8572 (m-80) REVERT: R 161 MET cc_start: 0.9047 (mtm) cc_final: 0.8741 (mtt) REVERT: R 162 GLN cc_start: 0.9482 (mt0) cc_final: 0.9118 (mm-40) REVERT: R 197 TYR cc_start: 0.8625 (t80) cc_final: 0.6984 (t80) REVERT: R 201 LYS cc_start: 0.9499 (tttt) cc_final: 0.9284 (mmtt) REVERT: R 213 PHE cc_start: 0.8603 (m-80) cc_final: 0.8327 (m-80) REVERT: R 236 LYS cc_start: 0.8711 (mttt) cc_final: 0.8333 (mttp) REVERT: S 10 MET cc_start: 0.6241 (mmm) cc_final: 0.6025 (mmt) REVERT: S 45 ILE cc_start: 0.8874 (mt) cc_final: 0.8573 (tp) REVERT: S 139 TYR cc_start: 0.7787 (t80) cc_final: 0.7236 (t80) REVERT: S 152 LEU cc_start: 0.9658 (mt) cc_final: 0.9246 (mt) REVERT: S 155 MET cc_start: 0.8856 (mtt) cc_final: 0.8018 (mpp) REVERT: S 161 MET cc_start: 0.9336 (ttp) cc_final: 0.8998 (tmm) REVERT: S 162 GLN cc_start: 0.9597 (mm-40) cc_final: 0.8779 (tp40) REVERT: S 166 TYR cc_start: 0.9255 (m-80) cc_final: 0.8603 (m-80) REVERT: S 170 GLU cc_start: 0.8695 (tt0) cc_final: 0.8183 (tp30) REVERT: S 200 PHE cc_start: 0.9100 (t80) cc_final: 0.8185 (t80) REVERT: S 244 ASP cc_start: 0.9064 (m-30) cc_final: 0.8754 (m-30) REVERT: a 16 PHE cc_start: 0.7844 (OUTLIER) cc_final: 0.7587 (m-80) REVERT: a 24 CYS cc_start: 0.9439 (m) cc_final: 0.8986 (t) REVERT: a 59 GLU cc_start: 0.9311 (mt-10) cc_final: 0.8856 (mt-10) REVERT: a 60 GLU cc_start: 0.9135 (mt-10) cc_final: 0.8913 (pp20) REVERT: a 61 MET cc_start: 0.7770 (mmm) cc_final: 0.7174 (mmt) REVERT: a 62 ASP cc_start: 0.8610 (t0) cc_final: 0.8231 (t0) REVERT: a 102 GLU cc_start: 0.9229 (mm-30) cc_final: 0.8917 (mm-30) REVERT: a 103 LYS cc_start: 0.9485 (mtmm) cc_final: 0.9267 (mtmm) REVERT: a 107 GLU cc_start: 0.8984 (mt-10) cc_final: 0.8624 (tm-30) REVERT: a 108 LEU cc_start: 0.9104 (mt) cc_final: 0.8819 (tp) REVERT: a 124 GLU cc_start: 0.8981 (mt-10) cc_final: 0.8676 (pt0) REVERT: a 269 GLN cc_start: 0.9308 (tt0) cc_final: 0.8981 (pt0) REVERT: a 298 ARG cc_start: 0.9115 (mmm160) cc_final: 0.8839 (mmm160) REVERT: a 300 MET cc_start: 0.9037 (mtm) cc_final: 0.8797 (mtm) REVERT: a 322 GLU cc_start: 0.7539 (mt-10) cc_final: 0.7071 (tp30) REVERT: a 364 TYR cc_start: 0.8333 (t80) cc_final: 0.7961 (t80) REVERT: a 407 PHE cc_start: 0.8179 (t80) cc_final: 0.7227 (t80) REVERT: a 422 TRP cc_start: 0.8817 (t60) cc_final: 0.8515 (t60) REVERT: a 423 MET cc_start: 0.9412 (mmm) cc_final: 0.8980 (mmm) REVERT: a 532 PHE cc_start: 0.6364 (t80) cc_final: 0.5790 (t80) REVERT: a 570 TYR cc_start: 0.8103 (m-10) cc_final: 0.7783 (m-10) REVERT: a 580 MET cc_start: 0.8995 (mtp) cc_final: 0.8527 (mtp) REVERT: a 616 MET cc_start: 0.8217 (tmm) cc_final: 0.7777 (tmm) REVERT: a 654 PHE cc_start: 0.8692 (m-80) cc_final: 0.8357 (m-80) REVERT: a 735 ASN cc_start: 0.8764 (m-40) cc_final: 0.8557 (m110) REVERT: a 741 ARG cc_start: 0.8422 (mtt90) cc_final: 0.8180 (mtt180) REVERT: a 790 ILE cc_start: 0.8806 (mt) cc_final: 0.8462 (mt) REVERT: a 791 LEU cc_start: 0.8884 (mp) cc_final: 0.8627 (mt) REVERT: a 794 MET cc_start: 0.8159 (tmm) cc_final: 0.7762 (tmm) REVERT: a 823 PHE cc_start: 0.7065 (t80) cc_final: 0.6666 (t80) REVERT: a 824 LEU cc_start: 0.8877 (mt) cc_final: 0.8561 (mt) REVERT: b 28 ILE cc_start: 0.9495 (pt) cc_final: 0.9291 (pt) REVERT: b 107 MET cc_start: 0.8109 (tpp) cc_final: 0.7851 (tpp) REVERT: b 113 ASN cc_start: 0.8139 (t0) cc_final: 0.7910 (t0) REVERT: b 188 LEU cc_start: 0.8608 (tp) cc_final: 0.8390 (tt) REVERT: c 272 TYR cc_start: 0.8664 (t80) cc_final: 0.8327 (t80) REVERT: c 275 GLU cc_start: 0.8413 (tm-30) cc_final: 0.8158 (tm-30) REVERT: c 276 TRP cc_start: 0.7794 (m100) cc_final: 0.7466 (m100) REVERT: c 277 LYS cc_start: 0.8463 (mtpp) cc_final: 0.7974 (mtpt) REVERT: c 434 THR cc_start: 0.8580 (m) cc_final: 0.7988 (p) REVERT: c 446 MET cc_start: 0.7997 (pmm) cc_final: 0.7558 (mmt) REVERT: c 448 ARG cc_start: 0.7195 (mtp85) cc_final: 0.6228 (mtt180) REVERT: d 36 LEU cc_start: 0.8561 (mt) cc_final: 0.8306 (tp) REVERT: d 86 ARG cc_start: 0.8548 (tpt90) cc_final: 0.7077 (tpt90) REVERT: d 155 LEU cc_start: 0.8675 (mt) cc_final: 0.8379 (tp) REVERT: d 157 ASP cc_start: 0.7298 (m-30) cc_final: 0.6916 (t0) REVERT: d 171 GLN cc_start: 0.8843 (tt0) cc_final: 0.8485 (pp30) REVERT: d 222 ILE cc_start: 0.8446 (mm) cc_final: 0.8187 (mm) REVERT: d 231 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7886 (tm-30) REVERT: d 239 LYS cc_start: 0.8743 (mtmm) cc_final: 0.7913 (mtmm) REVERT: d 263 GLN cc_start: 0.8298 (mt0) cc_final: 0.7675 (mt0) REVERT: e 17 TRP cc_start: 0.8111 (m100) cc_final: 0.7546 (m100) REVERT: e 50 LEU cc_start: 0.7540 (OUTLIER) cc_final: 0.7054 (tt) REVERT: e 63 LEU cc_start: 0.8356 (mt) cc_final: 0.8155 (mm) REVERT: e 78 PHE cc_start: 0.8523 (m-80) cc_final: 0.8105 (m-10) REVERT: f 67 TYR cc_start: 0.7149 (m-80) cc_final: 0.6718 (t80) REVERT: g 10 TYR cc_start: 0.8688 (p90) cc_final: 0.8128 (p90) REVERT: g 12 SER cc_start: 0.8855 (p) cc_final: 0.8526 (t) REVERT: g 23 MET cc_start: 0.8680 (OUTLIER) cc_final: 0.7725 (tpp) REVERT: g 28 MET cc_start: 0.8585 (tpp) cc_final: 0.8359 (mtm) REVERT: g 146 LEU cc_start: 0.9260 (tp) cc_final: 0.8968 (tp) REVERT: h 23 MET cc_start: 0.9009 (mmm) cc_final: 0.8421 (tpt) REVERT: h 135 LEU cc_start: 0.8049 (tp) cc_final: 0.7788 (mp) REVERT: i 23 MET cc_start: 0.8383 (tpp) cc_final: 0.7957 (tpp) REVERT: i 37 SER cc_start: 0.8609 (m) cc_final: 0.8343 (p) REVERT: i 90 PHE cc_start: 0.8837 (m-80) cc_final: 0.7862 (m-80) REVERT: i 108 PHE cc_start: 0.7528 (t80) cc_final: 0.7246 (m-80) REVERT: j 14 PHE cc_start: 0.8448 (m-80) cc_final: 0.8067 (m-80) REVERT: j 23 MET cc_start: 0.8955 (tpt) cc_final: 0.8677 (tpp) REVERT: j 37 SER cc_start: 0.9129 (m) cc_final: 0.8610 (p) REVERT: j 44 MET cc_start: 0.8915 (ttp) cc_final: 0.8692 (ttp) REVERT: j 146 LEU cc_start: 0.9044 (tp) cc_final: 0.8725 (mp) REVERT: k 54 LYS cc_start: 0.8629 (tptt) cc_final: 0.7936 (tptt) REVERT: l 124 GLN cc_start: 0.8338 (tm-30) cc_final: 0.8058 (tm-30) REVERT: m 10 TYR cc_start: 0.8705 (p90) cc_final: 0.6594 (m-80) REVERT: m 78 ASN cc_start: 0.8225 (p0) cc_final: 0.7731 (p0) REVERT: n 44 MET cc_start: 0.8401 (tmm) cc_final: 0.8006 (tmm) REVERT: n 108 PHE cc_start: 0.8297 (t80) cc_final: 0.7900 (t80) REVERT: n 124 GLN cc_start: 0.8820 (tp-100) cc_final: 0.8320 (tp40) REVERT: n 155 LYS cc_start: 0.7792 (tptp) cc_final: 0.7169 (tptm) REVERT: o 90 PHE cc_start: 0.8588 (m-80) cc_final: 0.8326 (m-80) outliers start: 293 outliers final: 171 residues processed: 2444 average time/residue: 0.6639 time to fit residues: 2763.6107 Evaluate side-chains 2276 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 2089 time to evaluate : 7.518 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 167 MET Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 545 ILE Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 262 SER Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 516 LYS Chi-restraints excluded: chain B residue 581 LEU Chi-restraints excluded: chain B residue 592 ASP Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 205 MET Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 286 GLU Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 395 LEU Chi-restraints excluded: chain C residue 404 VAL Chi-restraints excluded: chain C residue 504 THR Chi-restraints excluded: chain C residue 513 LYS Chi-restraints excluded: chain D residue 60 LEU Chi-restraints excluded: chain D residue 177 ILE Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 187 GLN Chi-restraints excluded: chain D residue 226 ASN Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 449 LEU Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 85 GLN Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 310 VAL Chi-restraints excluded: chain E residue 360 ASP Chi-restraints excluded: chain E residue 365 ILE Chi-restraints excluded: chain F residue 39 TYR Chi-restraints excluded: chain F residue 237 ASN Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 356 MET Chi-restraints excluded: chain F residue 398 LEU Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain H residue 12 SER Chi-restraints excluded: chain H residue 27 GLN Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 88 ASN Chi-restraints excluded: chain H residue 92 VAL Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 113 HIS Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 209 LYS Chi-restraints excluded: chain H residue 212 ILE Chi-restraints excluded: chain I residue 66 GLN Chi-restraints excluded: chain I residue 95 LEU Chi-restraints excluded: chain I residue 139 GLN Chi-restraints excluded: chain I residue 148 VAL Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain J residue 73 SER Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 78 GLN Chi-restraints excluded: chain M residue 106 ILE Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain O residue 66 HIS Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain O residue 110 ILE Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 200 CYS Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 382 ARG Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 172 ASN Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 194 ASP Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 108 ILE Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 126 TYR Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 198 HIS Chi-restraints excluded: chain a residue 16 PHE Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 183 PHE Chi-restraints excluded: chain a residue 191 CYS Chi-restraints excluded: chain a residue 194 ASN Chi-restraints excluded: chain a residue 306 THR Chi-restraints excluded: chain a residue 307 LEU Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 325 CYS Chi-restraints excluded: chain a residue 357 THR Chi-restraints excluded: chain a residue 367 THR Chi-restraints excluded: chain a residue 441 SER Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 525 ILE Chi-restraints excluded: chain a residue 562 TYR Chi-restraints excluded: chain a residue 589 ILE Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 734 SER Chi-restraints excluded: chain a residue 783 PHE Chi-restraints excluded: chain b residue 39 TRP Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 89 LYS Chi-restraints excluded: chain b residue 91 LEU Chi-restraints excluded: chain b residue 93 SER Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 119 SER Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain c residue 274 ASP Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 382 VAL Chi-restraints excluded: chain c residue 416 SER Chi-restraints excluded: chain c residue 442 SER Chi-restraints excluded: chain c residue 450 ASP Chi-restraints excluded: chain d residue 109 VAL Chi-restraints excluded: chain d residue 110 ILE Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 290 LEU Chi-restraints excluded: chain e residue 13 PHE Chi-restraints excluded: chain e residue 16 PHE Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 68 LEU Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain g residue 23 MET Chi-restraints excluded: chain g residue 102 SER Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 39 THR Chi-restraints excluded: chain h residue 74 VAL Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 132 ILE Chi-restraints excluded: chain h residue 133 LEU Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 67 ILE Chi-restraints excluded: chain i residue 115 ASP Chi-restraints excluded: chain i residue 134 ILE Chi-restraints excluded: chain i residue 148 VAL Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 133 LEU Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 112 ILE Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 143 LEU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 28 MET Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 67 ILE Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 127 LEU Chi-restraints excluded: chain m residue 135 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 20 SER Chi-restraints excluded: chain n residue 65 ILE Chi-restraints excluded: chain n residue 87 TYR Chi-restraints excluded: chain n residue 98 SER Chi-restraints excluded: chain n residue 112 ILE Chi-restraints excluded: chain n residue 113 VAL Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 67 ILE Chi-restraints excluded: chain o residue 113 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 815 optimal weight: 1.9990 chunk 620 optimal weight: 30.0000 chunk 428 optimal weight: 4.9990 chunk 91 optimal weight: 0.6980 chunk 393 optimal weight: 5.9990 chunk 554 optimal weight: 9.9990 chunk 828 optimal weight: 0.6980 chunk 876 optimal weight: 0.7980 chunk 432 optimal weight: 7.9990 chunk 784 optimal weight: 0.9990 chunk 236 optimal weight: 2.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 207 GLN A 543 ASN ** B 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 103 GLN ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 200 ASN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 415 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 16 GLN ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 322 GLN ** H 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 111 HIS H 137 ASN ** I 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 66 GLN J 14 HIS ** J 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 63 GLN ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 78 GLN ** O 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 72 GLN ** P 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 17 GLN R 117 GLN ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 198 HIS ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 184 HIS ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 132 HIS ** b 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 13 ASN e 61 ASN ** f 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.4905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 73259 Z= 0.245 Angle : 0.668 17.868 98986 Z= 0.344 Chirality : 0.043 0.340 11234 Planarity : 0.005 0.096 12666 Dihedral : 5.140 123.089 9938 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 15.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 4.12 % Allowed : 18.77 % Favored : 77.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.53 (0.09), residues: 9084 helix: 0.81 (0.07), residues: 5428 sheet: -0.52 (0.18), residues: 752 loop : -0.05 (0.11), residues: 2904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP p 329 HIS 0.009 0.001 HIS A 164 PHE 0.045 0.002 PHE f 33 TYR 0.040 0.002 TYR j 87 ARG 0.017 0.001 ARG P 382 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2514 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 2193 time to evaluate : 6.141 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: A 41 GLU cc_start: 0.8383 (tt0) cc_final: 0.7955 (tt0) REVERT: A 206 VAL cc_start: 0.9424 (t) cc_final: 0.9144 (m) REVERT: A 224 ASN cc_start: 0.9320 (p0) cc_final: 0.9018 (p0) REVERT: A 232 ARG cc_start: 0.8084 (mtm-85) cc_final: 0.7862 (mtm180) REVERT: A 265 LYS cc_start: 0.8079 (ptmt) cc_final: 0.7733 (ptpp) REVERT: A 286 GLU cc_start: 0.8441 (tt0) cc_final: 0.8021 (tp30) REVERT: A 296 MET cc_start: 0.8123 (ppp) cc_final: 0.7846 (ppp) REVERT: A 350 SER cc_start: 0.8623 (t) cc_final: 0.8326 (m) REVERT: A 360 GLU cc_start: 0.7714 (tt0) cc_final: 0.7465 (tt0) REVERT: A 439 LEU cc_start: 0.8642 (mm) cc_final: 0.8337 (tp) REVERT: A 457 TYR cc_start: 0.8525 (m-80) cc_final: 0.8215 (m-10) REVERT: A 463 GLU cc_start: 0.8374 (tp30) cc_final: 0.8126 (tp30) REVERT: A 466 ASP cc_start: 0.8023 (OUTLIER) cc_final: 0.7677 (p0) REVERT: A 550 MET cc_start: 0.9218 (mmm) cc_final: 0.8603 (mmm) REVERT: A 573 HIS cc_start: 0.8856 (t-170) cc_final: 0.8596 (t-170) REVERT: A 586 PHE cc_start: 0.8568 (m-80) cc_final: 0.8087 (m-80) REVERT: A 598 LYS cc_start: 0.8627 (mttp) cc_final: 0.8384 (mptt) REVERT: B 30 THR cc_start: 0.9134 (m) cc_final: 0.8781 (p) REVERT: B 39 MET cc_start: 0.9041 (tpt) cc_final: 0.8691 (tpt) REVERT: B 69 GLU cc_start: 0.7954 (tt0) cc_final: 0.7670 (tt0) REVERT: B 229 THR cc_start: 0.9487 (OUTLIER) cc_final: 0.9166 (p) REVERT: B 256 LYS cc_start: 0.8962 (pttt) cc_final: 0.8751 (ptpp) REVERT: B 293 GLU cc_start: 0.8060 (mt-10) cc_final: 0.7715 (mm-30) REVERT: B 314 ASN cc_start: 0.8139 (m-40) cc_final: 0.7907 (m110) REVERT: B 318 MET cc_start: 0.8728 (mmm) cc_final: 0.8419 (mmm) REVERT: B 401 GLU cc_start: 0.7224 (tm-30) cc_final: 0.7022 (tm-30) REVERT: B 405 SER cc_start: 0.9029 (m) cc_final: 0.8669 (p) REVERT: B 457 TYR cc_start: 0.8345 (m-80) cc_final: 0.8066 (m-80) REVERT: B 478 LYS cc_start: 0.9463 (mttt) cc_final: 0.9133 (mttt) REVERT: B 506 LYS cc_start: 0.9094 (mttt) cc_final: 0.8438 (ptmt) REVERT: B 511 VAL cc_start: 0.9696 (t) cc_final: 0.9248 (p) REVERT: B 534 PHE cc_start: 0.8023 (t80) cc_final: 0.7674 (t80) REVERT: B 535 TYR cc_start: 0.7958 (t80) cc_final: 0.7757 (t80) REVERT: B 540 MET cc_start: 0.8451 (mmm) cc_final: 0.7743 (mmm) REVERT: B 548 TYR cc_start: 0.9080 (t80) cc_final: 0.8506 (t80) REVERT: B 571 ARG cc_start: 0.9119 (ttp80) cc_final: 0.8865 (ttp80) REVERT: B 584 MET cc_start: 0.8688 (ptp) cc_final: 0.7940 (ptp) REVERT: B 598 LYS cc_start: 0.9257 (ptpp) cc_final: 0.8669 (ptpt) REVERT: B 608 MET cc_start: 0.9191 (mtm) cc_final: 0.8780 (mtt) REVERT: B 612 PHE cc_start: 0.9502 (m-80) cc_final: 0.9029 (m-80) REVERT: B 613 ARG cc_start: 0.9264 (ptp-110) cc_final: 0.8978 (ptp-110) REVERT: C 39 MET cc_start: 0.8283 (OUTLIER) cc_final: 0.7947 (ttt) REVERT: C 84 LYS cc_start: 0.8923 (mtpt) cc_final: 0.8498 (mtmm) REVERT: C 95 MET cc_start: 0.8440 (mmm) cc_final: 0.7954 (mmm) REVERT: C 166 ILE cc_start: 0.9096 (tp) cc_final: 0.8765 (mt) REVERT: C 168 LEU cc_start: 0.9390 (tp) cc_final: 0.9164 (tp) REVERT: C 188 SER cc_start: 0.9109 (m) cc_final: 0.8679 (p) REVERT: C 189 ASP cc_start: 0.7498 (m-30) cc_final: 0.6933 (m-30) REVERT: C 206 VAL cc_start: 0.9189 (t) cc_final: 0.8846 (m) REVERT: C 254 CYS cc_start: 0.7772 (m) cc_final: 0.7117 (m) REVERT: C 262 SER cc_start: 0.8413 (m) cc_final: 0.7927 (p) REVERT: C 270 ASP cc_start: 0.8077 (m-30) cc_final: 0.7600 (m-30) REVERT: C 286 GLU cc_start: 0.8900 (OUTLIER) cc_final: 0.8460 (tm-30) REVERT: C 296 MET cc_start: 0.8609 (ptm) cc_final: 0.8369 (ptm) REVERT: C 368 MET cc_start: 0.9009 (mmp) cc_final: 0.8489 (mmm) REVERT: C 416 ASP cc_start: 0.8226 (t0) cc_final: 0.7181 (t0) REVERT: C 419 ASP cc_start: 0.8043 (m-30) cc_final: 0.7479 (m-30) REVERT: C 436 ASP cc_start: 0.8044 (t0) cc_final: 0.7577 (t0) REVERT: C 438 LYS cc_start: 0.8506 (mtmm) cc_final: 0.8092 (mtmm) REVERT: C 451 LEU cc_start: 0.8603 (tp) cc_final: 0.8234 (tp) REVERT: C 465 TYR cc_start: 0.8679 (m-80) cc_final: 0.7960 (m-80) REVERT: C 478 LYS cc_start: 0.8858 (mttt) cc_final: 0.8497 (mmtp) REVERT: C 487 GLU cc_start: 0.9024 (tp30) cc_final: 0.8748 (pt0) REVERT: C 488 ASP cc_start: 0.9289 (m-30) cc_final: 0.8822 (m-30) REVERT: C 518 ASP cc_start: 0.8697 (m-30) cc_final: 0.8226 (m-30) REVERT: C 523 ASN cc_start: 0.8744 (t0) cc_final: 0.8135 (t0) REVERT: C 530 ARG cc_start: 0.7990 (ttm110) cc_final: 0.7663 (ttp-110) REVERT: C 540 MET cc_start: 0.8641 (mtp) cc_final: 0.8393 (mtp) REVERT: C 550 MET cc_start: 0.8628 (mtp) cc_final: 0.8343 (ttp) REVERT: C 580 LYS cc_start: 0.9277 (mmmt) cc_final: 0.9060 (mmtm) REVERT: C 591 LYS cc_start: 0.9432 (mttt) cc_final: 0.9133 (ptpp) REVERT: D 127 MET cc_start: 0.8332 (mtp) cc_final: 0.7713 (mpp) REVERT: D 157 PRO cc_start: 0.8852 (Cg_exo) cc_final: 0.8633 (Cg_endo) REVERT: D 180 MET cc_start: 0.7696 (OUTLIER) cc_final: 0.7101 (mmm) REVERT: D 183 ILE cc_start: 0.8965 (mt) cc_final: 0.8587 (tt) REVERT: D 187 GLN cc_start: 0.8236 (OUTLIER) cc_final: 0.7768 (tt0) REVERT: D 249 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7973 (tm-30) REVERT: D 284 PHE cc_start: 0.8897 (t80) cc_final: 0.8589 (t80) REVERT: D 316 GLU cc_start: 0.8237 (mt-10) cc_final: 0.7979 (mt-10) REVERT: D 336 GLU cc_start: 0.7190 (tp30) cc_final: 0.6951 (tp30) REVERT: D 342 GLU cc_start: 0.8041 (tp30) cc_final: 0.7453 (tp30) REVERT: D 374 GLU cc_start: 0.8895 (mp0) cc_final: 0.8589 (mp0) REVERT: D 402 MET cc_start: 0.8885 (tpt) cc_final: 0.8348 (tpp) REVERT: D 417 ASP cc_start: 0.9117 (m-30) cc_final: 0.8699 (p0) REVERT: D 436 LYS cc_start: 0.9658 (tmmt) cc_final: 0.9180 (tptt) REVERT: D 452 LEU cc_start: 0.8673 (tp) cc_final: 0.8392 (tp) REVERT: D 460 LYS cc_start: 0.9200 (tttt) cc_final: 0.8791 (tptp) REVERT: D 489 LYS cc_start: 0.9339 (tttt) cc_final: 0.8645 (tppt) REVERT: E 146 LEU cc_start: 0.9408 (tp) cc_final: 0.8945 (tp) REVERT: E 148 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7980 (tp30) REVERT: E 149 ASP cc_start: 0.8887 (t0) cc_final: 0.8423 (t0) REVERT: E 154 MET cc_start: 0.8239 (OUTLIER) cc_final: 0.7493 (mmm) REVERT: E 168 GLU cc_start: 0.7439 (tp30) cc_final: 0.6818 (tp30) REVERT: E 237 ASN cc_start: 0.7613 (p0) cc_final: 0.7352 (p0) REVERT: E 250 GLU cc_start: 0.8307 (mt-10) cc_final: 0.8025 (mt-10) REVERT: E 300 MET cc_start: 0.8801 (mmm) cc_final: 0.8559 (mmt) REVERT: E 316 GLU cc_start: 0.7569 (mt-10) cc_final: 0.6895 (mt-10) REVERT: E 358 ASN cc_start: 0.8006 (t0) cc_final: 0.7625 (t0) REVERT: E 360 ASP cc_start: 0.8563 (OUTLIER) cc_final: 0.7657 (p0) REVERT: E 380 ASP cc_start: 0.8461 (t0) cc_final: 0.8065 (t70) REVERT: E 382 GLN cc_start: 0.8721 (mm-40) cc_final: 0.8449 (mp10) REVERT: E 406 ILE cc_start: 0.8602 (mm) cc_final: 0.8233 (mm) REVERT: E 410 MET cc_start: 0.7497 (mtm) cc_final: 0.7250 (mtm) REVERT: E 460 LYS cc_start: 0.9006 (tmtt) cc_final: 0.8657 (tmtt) REVERT: E 482 GLN cc_start: 0.8965 (tm-30) cc_final: 0.8318 (tm-30) REVERT: F 118 ILE cc_start: 0.9472 (pp) cc_final: 0.8846 (mm) REVERT: F 128 LEU cc_start: 0.9110 (mt) cc_final: 0.8827 (mt) REVERT: F 234 MET cc_start: 0.8281 (mpp) cc_final: 0.7887 (mpp) REVERT: F 238 MET cc_start: 0.7466 (tmm) cc_final: 0.7223 (tmm) REVERT: F 249 GLU cc_start: 0.8632 (mt-10) cc_final: 0.8162 (mp0) REVERT: F 256 ASN cc_start: 0.8872 (p0) cc_final: 0.8573 (p0) REVERT: F 327 MET cc_start: 0.8984 (ttt) cc_final: 0.8582 (ttm) REVERT: F 328 TYR cc_start: 0.8809 (t80) cc_final: 0.8549 (t80) REVERT: F 355 THR cc_start: 0.8205 (OUTLIER) cc_final: 0.7914 (p) REVERT: F 361 ILE cc_start: 0.8363 (tp) cc_final: 0.7957 (tt) REVERT: F 388 ILE cc_start: 0.8846 (mt) cc_final: 0.8415 (mm) REVERT: F 410 MET cc_start: 0.8571 (mpp) cc_final: 0.8240 (mpp) REVERT: F 418 VAL cc_start: 0.6266 (t) cc_final: 0.5633 (t) REVERT: F 425 CYS cc_start: 0.8597 (m) cc_final: 0.8168 (m) REVERT: F 450 LEU cc_start: 0.8942 (mt) cc_final: 0.8723 (mt) REVERT: F 481 TRP cc_start: 0.8425 (m100) cc_final: 0.8151 (m100) REVERT: F 493 LYS cc_start: 0.8533 (mttp) cc_final: 0.8128 (mptt) REVERT: G 54 LEU cc_start: 0.9385 (mm) cc_final: 0.9138 (mt) REVERT: G 76 MET cc_start: 0.8916 (tpp) cc_final: 0.8382 (tpp) REVERT: G 127 LYS cc_start: 0.9553 (mmmt) cc_final: 0.9194 (mmtm) REVERT: G 143 TYR cc_start: 0.7097 (t80) cc_final: 0.6429 (t80) REVERT: H 10 PHE cc_start: 0.8074 (t80) cc_final: 0.7757 (t80) REVERT: H 27 GLN cc_start: 0.8142 (OUTLIER) cc_final: 0.7820 (mt0) REVERT: H 31 ASN cc_start: 0.8750 (m-40) cc_final: 0.8340 (m-40) REVERT: H 50 LYS cc_start: 0.9383 (mttm) cc_final: 0.9033 (tppt) REVERT: H 53 GLU cc_start: 0.9187 (mt-10) cc_final: 0.8548 (mt-10) REVERT: H 86 ASN cc_start: 0.8192 (t0) cc_final: 0.7980 (t0) REVERT: H 121 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8750 (mt) REVERT: H 133 LYS cc_start: 0.9467 (mmmt) cc_final: 0.9250 (tppt) REVERT: H 137 ASN cc_start: 0.7795 (m-40) cc_final: 0.7487 (m-40) REVERT: H 155 PHE cc_start: 0.8064 (t80) cc_final: 0.7371 (t80) REVERT: H 159 ASP cc_start: 0.8615 (t0) cc_final: 0.8253 (t0) REVERT: H 174 HIS cc_start: 0.8850 (m90) cc_final: 0.8397 (m-70) REVERT: H 178 PRO cc_start: 0.8695 (Cg_exo) cc_final: 0.8372 (Cg_endo) REVERT: H 207 GLU cc_start: 0.8786 (tp30) cc_final: 0.8073 (tm-30) REVERT: H 210 LYS cc_start: 0.9300 (tttm) cc_final: 0.8828 (ttmt) REVERT: H 212 ILE cc_start: 0.8907 (OUTLIER) cc_final: 0.8665 (tt) REVERT: I 29 GLU cc_start: 0.9374 (tt0) cc_final: 0.8973 (tt0) REVERT: I 73 SER cc_start: 0.9282 (t) cc_final: 0.9039 (p) REVERT: I 168 ASP cc_start: 0.7847 (t0) cc_final: 0.6703 (t0) REVERT: I 172 TYR cc_start: 0.8349 (m-10) cc_final: 0.8132 (m-10) REVERT: I 194 ASN cc_start: 0.9076 (t0) cc_final: 0.8382 (t0) REVERT: J 69 LYS cc_start: 0.9140 (mtmm) cc_final: 0.8768 (ptpt) REVERT: J 78 GLN cc_start: 0.8514 (mt0) cc_final: 0.8212 (pt0) REVERT: J 92 THR cc_start: 0.9156 (m) cc_final: 0.8758 (p) REVERT: J 93 ASP cc_start: 0.8675 (m-30) cc_final: 0.8359 (t0) REVERT: J 125 TYR cc_start: 0.8853 (m-10) cc_final: 0.8342 (m-80) REVERT: J 129 GLU cc_start: 0.8366 (mm-30) cc_final: 0.8133 (mm-30) REVERT: J 155 TYR cc_start: 0.8987 (t80) cc_final: 0.8567 (t80) REVERT: J 189 LYS cc_start: 0.8865 (mttt) cc_final: 0.8492 (mtpp) REVERT: J 206 GLN cc_start: 0.8855 (mt0) cc_final: 0.8600 (mt0) REVERT: K 71 GLN cc_start: 0.9595 (mt0) cc_final: 0.9285 (pp30) REVERT: K 72 MET cc_start: 0.9387 (tpp) cc_final: 0.8834 (tpp) REVERT: K 121 LEU cc_start: 0.9280 (tp) cc_final: 0.9053 (tp) REVERT: K 154 MET cc_start: 0.8630 (mtm) cc_final: 0.8414 (mtm) REVERT: K 155 TYR cc_start: 0.9047 (t80) cc_final: 0.8798 (t80) REVERT: K 208 MET cc_start: 0.8826 (tpp) cc_final: 0.8254 (mmm) REVERT: L 27 GLU cc_start: 0.7945 (tt0) cc_final: 0.7576 (tt0) REVERT: L 31 ASN cc_start: 0.9220 (p0) cc_final: 0.8539 (p0) REVERT: L 33 HIS cc_start: 0.8349 (m90) cc_final: 0.8037 (m170) REVERT: L 47 GLU cc_start: 0.8478 (mt-10) cc_final: 0.7931 (mp0) REVERT: L 50 ASP cc_start: 0.7862 (p0) cc_final: 0.7507 (p0) REVERT: L 58 ARG cc_start: 0.8509 (ttp-170) cc_final: 0.8210 (ttp-170) REVERT: M 17 ARG cc_start: 0.9589 (ptp90) cc_final: 0.9338 (ptp-170) REVERT: M 47 TYR cc_start: 0.9115 (m-80) cc_final: 0.8697 (m-80) REVERT: M 75 LYS cc_start: 0.9248 (mtmt) cc_final: 0.8932 (pttp) REVERT: M 92 ARG cc_start: 0.8431 (ttp80) cc_final: 0.8209 (ptm160) REVERT: M 93 ASP cc_start: 0.9197 (p0) cc_final: 0.8784 (p0) REVERT: N 82 THR cc_start: 0.9439 (m) cc_final: 0.9080 (p) REVERT: N 83 ILE cc_start: 0.9490 (mt) cc_final: 0.9090 (mt) REVERT: N 86 ASN cc_start: 0.9208 (m-40) cc_final: 0.8894 (m110) REVERT: N 91 ASN cc_start: 0.8413 (m-40) cc_final: 0.8198 (m-40) REVERT: N 97 ASP cc_start: 0.8946 (p0) cc_final: 0.8583 (p0) REVERT: N 114 TYR cc_start: 0.7246 (t80) cc_final: 0.6989 (t80) REVERT: O 84 LEU cc_start: 0.9327 (mm) cc_final: 0.8963 (mm) REVERT: O 91 ASN cc_start: 0.8937 (m-40) cc_final: 0.8359 (m-40) REVERT: P 45 GLU cc_start: 0.9425 (mp0) cc_final: 0.9148 (tp30) REVERT: P 148 LEU cc_start: 0.9590 (mt) cc_final: 0.9260 (pp) REVERT: P 238 GLN cc_start: 0.9322 (pm20) cc_final: 0.8833 (pm20) REVERT: P 239 LEU cc_start: 0.9502 (mt) cc_final: 0.8869 (mt) REVERT: P 279 GLU cc_start: 0.8992 (mm-30) cc_final: 0.8632 (tp30) REVERT: P 309 MET cc_start: 0.8493 (mtt) cc_final: 0.7919 (mmt) REVERT: P 388 TYR cc_start: 0.9013 (m-10) cc_final: 0.8763 (m-10) REVERT: P 440 HIS cc_start: 0.8762 (m-70) cc_final: 0.8315 (t-90) REVERT: Q 33 MET cc_start: 0.8773 (OUTLIER) cc_final: 0.8340 (tmm) REVERT: Q 44 LYS cc_start: 0.9469 (tppt) cc_final: 0.9228 (tppt) REVERT: Q 81 LEU cc_start: 0.9475 (OUTLIER) cc_final: 0.9218 (mm) REVERT: Q 87 ILE cc_start: 0.9534 (mm) cc_final: 0.9329 (mm) REVERT: Q 93 ARG cc_start: 0.8696 (mtp180) cc_final: 0.8456 (ttp80) REVERT: Q 123 LYS cc_start: 0.9087 (mtmt) cc_final: 0.8776 (mmmm) REVERT: Q 125 ASP cc_start: 0.8710 (m-30) cc_final: 0.7455 (t70) REVERT: Q 129 LYS cc_start: 0.9056 (mttt) cc_final: 0.8307 (mtmt) REVERT: Q 133 LEU cc_start: 0.9549 (mt) cc_final: 0.9318 (mt) REVERT: Q 246 LEU cc_start: 0.9010 (mt) cc_final: 0.8644 (pp) REVERT: R 32 CYS cc_start: 0.8861 (m) cc_final: 0.8549 (m) REVERT: R 49 TYR cc_start: 0.8152 (m-10) cc_final: 0.7700 (m-10) REVERT: R 55 TRP cc_start: 0.8337 (m100) cc_final: 0.7633 (m100) REVERT: R 60 TYR cc_start: 0.9087 (m-80) cc_final: 0.8331 (m-80) REVERT: R 74 CYS cc_start: 0.7305 (m) cc_final: 0.6679 (m) REVERT: R 76 ASN cc_start: 0.8475 (p0) cc_final: 0.7984 (m110) REVERT: R 77 ASP cc_start: 0.8073 (t0) cc_final: 0.7836 (t0) REVERT: R 90 GLU cc_start: 0.8734 (mm-30) cc_final: 0.8304 (tp30) REVERT: R 93 ARG cc_start: 0.8413 (mtp180) cc_final: 0.8070 (ttp80) REVERT: R 126 TYR cc_start: 0.5406 (t80) cc_final: 0.5132 (t80) REVERT: R 151 PHE cc_start: 0.9023 (m-10) cc_final: 0.8464 (m-80) REVERT: R 161 MET cc_start: 0.9028 (mtm) cc_final: 0.8614 (mtt) REVERT: R 162 GLN cc_start: 0.9438 (mt0) cc_final: 0.9101 (mm-40) REVERT: R 197 TYR cc_start: 0.8627 (t80) cc_final: 0.7090 (t80) REVERT: S 129 LYS cc_start: 0.9386 (mttp) cc_final: 0.8867 (mttt) REVERT: S 152 LEU cc_start: 0.9638 (mt) cc_final: 0.9234 (mt) REVERT: S 155 MET cc_start: 0.8906 (mtt) cc_final: 0.8224 (mpp) REVERT: S 161 MET cc_start: 0.9279 (ttp) cc_final: 0.8922 (tmm) REVERT: S 162 GLN cc_start: 0.9593 (mm-40) cc_final: 0.8778 (tp40) REVERT: S 166 TYR cc_start: 0.9241 (m-80) cc_final: 0.8596 (m-80) REVERT: S 170 GLU cc_start: 0.8665 (tt0) cc_final: 0.8401 (tp30) REVERT: S 188 MET cc_start: 0.8862 (mmt) cc_final: 0.8456 (tpt) REVERT: S 200 PHE cc_start: 0.9177 (t80) cc_final: 0.8121 (t80) REVERT: a 10 MET cc_start: 0.7285 (tpp) cc_final: 0.6968 (tpp) REVERT: a 16 PHE cc_start: 0.7692 (OUTLIER) cc_final: 0.7433 (m-80) REVERT: a 24 CYS cc_start: 0.9417 (m) cc_final: 0.8969 (t) REVERT: a 61 MET cc_start: 0.7800 (mmm) cc_final: 0.7336 (mmt) REVERT: a 62 ASP cc_start: 0.8639 (t0) cc_final: 0.8229 (t0) REVERT: a 102 GLU cc_start: 0.9226 (mm-30) cc_final: 0.8898 (mm-30) REVERT: a 103 LYS cc_start: 0.9512 (mtmm) cc_final: 0.9155 (mtmm) REVERT: a 107 GLU cc_start: 0.9001 (mt-10) cc_final: 0.8557 (tm-30) REVERT: a 108 LEU cc_start: 0.9045 (mt) cc_final: 0.8612 (mt) REVERT: a 124 GLU cc_start: 0.8973 (mt-10) cc_final: 0.8731 (pt0) REVERT: a 186 MET cc_start: 0.9198 (mmp) cc_final: 0.8924 (mmt) REVERT: a 269 GLN cc_start: 0.9300 (tt0) cc_final: 0.9020 (pt0) REVERT: a 270 MET cc_start: 0.8805 (mmt) cc_final: 0.8491 (mpp) REVERT: a 298 ARG cc_start: 0.9139 (mmm160) cc_final: 0.8894 (mmm160) REVERT: a 322 GLU cc_start: 0.7480 (mt-10) cc_final: 0.6476 (tp30) REVERT: a 364 TYR cc_start: 0.8397 (t80) cc_final: 0.8045 (t80) REVERT: a 407 PHE cc_start: 0.8314 (t80) cc_final: 0.8111 (t80) REVERT: a 422 TRP cc_start: 0.8836 (t60) cc_final: 0.8364 (t60) REVERT: a 423 MET cc_start: 0.9366 (mmm) cc_final: 0.8784 (mmm) REVERT: a 532 PHE cc_start: 0.6424 (t80) cc_final: 0.5443 (t80) REVERT: a 536 PHE cc_start: 0.5340 (m-10) cc_final: 0.5094 (m-10) REVERT: a 570 TYR cc_start: 0.8172 (m-10) cc_final: 0.7825 (m-80) REVERT: a 580 MET cc_start: 0.9132 (mtp) cc_final: 0.8874 (mtp) REVERT: a 595 TRP cc_start: 0.8656 (m100) cc_final: 0.8382 (m100) REVERT: a 616 MET cc_start: 0.8288 (tmm) cc_final: 0.7809 (tmm) REVERT: a 741 ARG cc_start: 0.8560 (mtt90) cc_final: 0.8029 (mtt180) REVERT: a 759 MET cc_start: 0.5826 (mmp) cc_final: 0.4910 (ttt) REVERT: a 812 GLN cc_start: 0.8751 (mt0) cc_final: 0.8535 (mt0) REVERT: a 823 PHE cc_start: 0.7169 (t80) cc_final: 0.6780 (t80) REVERT: a 824 LEU cc_start: 0.8916 (mt) cc_final: 0.8564 (mt) REVERT: b 48 MET cc_start: 0.8963 (ttp) cc_final: 0.8276 (ttp) REVERT: b 175 LYS cc_start: 0.9112 (mtmt) cc_final: 0.8750 (mttp) REVERT: b 188 LEU cc_start: 0.8609 (tp) cc_final: 0.8375 (tt) REVERT: c 272 TYR cc_start: 0.8515 (t80) cc_final: 0.8315 (t80) REVERT: c 276 TRP cc_start: 0.8058 (m100) cc_final: 0.7524 (m100) REVERT: c 277 LYS cc_start: 0.8428 (mtpp) cc_final: 0.7900 (mtpt) REVERT: c 342 HIS cc_start: 0.7462 (m-70) cc_final: 0.7187 (m-70) REVERT: c 434 THR cc_start: 0.8591 (m) cc_final: 0.7987 (p) REVERT: c 446 MET cc_start: 0.8199 (pmm) cc_final: 0.7622 (mmt) REVERT: c 448 ARG cc_start: 0.7236 (mtp85) cc_final: 0.6446 (mtt180) REVERT: d 12 ASP cc_start: 0.7530 (p0) cc_final: 0.7284 (p0) REVERT: d 13 ASN cc_start: 0.7650 (m-40) cc_final: 0.7237 (m-40) REVERT: d 86 ARG cc_start: 0.8663 (tpt90) cc_final: 0.7870 (tpt90) REVERT: d 114 THR cc_start: 0.9007 (m) cc_final: 0.8695 (p) REVERT: d 155 LEU cc_start: 0.8811 (mt) cc_final: 0.8505 (tp) REVERT: d 157 ASP cc_start: 0.7339 (m-30) cc_final: 0.7040 (t0) REVERT: d 171 GLN cc_start: 0.8847 (tt0) cc_final: 0.8443 (pp30) REVERT: d 222 ILE cc_start: 0.8493 (mm) cc_final: 0.8272 (mm) REVERT: d 241 PHE cc_start: 0.8811 (m-10) cc_final: 0.8519 (m-80) REVERT: d 263 GLN cc_start: 0.8278 (mt0) cc_final: 0.7927 (mt0) REVERT: d 323 GLU cc_start: 0.8405 (tt0) cc_final: 0.8011 (mm-30) REVERT: d 334 GLU cc_start: 0.8270 (tt0) cc_final: 0.8019 (tt0) REVERT: d 347 TYR cc_start: 0.7661 (p90) cc_final: 0.7156 (p90) REVERT: e 17 TRP cc_start: 0.8199 (m100) cc_final: 0.7684 (m100) REVERT: e 27 PHE cc_start: 0.8775 (m-10) cc_final: 0.8509 (m-10) REVERT: e 50 LEU cc_start: 0.7655 (OUTLIER) cc_final: 0.7024 (tt) REVERT: e 63 LEU cc_start: 0.8550 (mt) cc_final: 0.8345 (mm) REVERT: f 25 MET cc_start: 0.8841 (ptm) cc_final: 0.8271 (ppp) REVERT: f 43 ASP cc_start: 0.8764 (m-30) cc_final: 0.8432 (m-30) REVERT: f 67 TYR cc_start: 0.6971 (m-80) cc_final: 0.6534 (t80) REVERT: g 10 TYR cc_start: 0.8745 (p90) cc_final: 0.8217 (p90) REVERT: g 23 MET cc_start: 0.8695 (OUTLIER) cc_final: 0.8072 (tpp) REVERT: g 28 MET cc_start: 0.8632 (tpp) cc_final: 0.8401 (mtp) REVERT: h 135 LEU cc_start: 0.8058 (tp) cc_final: 0.7813 (mp) REVERT: i 37 SER cc_start: 0.8671 (m) cc_final: 0.8388 (p) REVERT: i 90 PHE cc_start: 0.8862 (m-80) cc_final: 0.7824 (m-80) REVERT: j 17 MET cc_start: 0.8160 (OUTLIER) cc_final: 0.7640 (mtp) REVERT: j 44 MET cc_start: 0.8885 (ttp) cc_final: 0.8523 (ttp) REVERT: j 47 MET cc_start: 0.8331 (tpp) cc_final: 0.7881 (tpp) REVERT: j 68 TYR cc_start: 0.8830 (m-80) cc_final: 0.8536 (m-10) REVERT: k 54 LYS cc_start: 0.8688 (tptt) cc_final: 0.8038 (tptt) REVERT: k 61 MET cc_start: 0.8037 (mtp) cc_final: 0.7634 (mtt) REVERT: l 54 LYS cc_start: 0.7589 (mttt) cc_final: 0.6867 (mmtt) REVERT: l 124 GLN cc_start: 0.8490 (tm-30) cc_final: 0.8203 (tm-30) REVERT: m 78 ASN cc_start: 0.8414 (p0) cc_final: 0.7886 (p0) REVERT: m 85 THR cc_start: 0.8361 (p) cc_final: 0.7989 (t) REVERT: m 135 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8934 (mm) REVERT: n 65 ILE cc_start: 0.9147 (OUTLIER) cc_final: 0.8898 (mt) REVERT: n 108 PHE cc_start: 0.8377 (t80) cc_final: 0.7920 (t80) REVERT: n 155 LYS cc_start: 0.7730 (tptp) cc_final: 0.7150 (tptm) REVERT: o 17 MET cc_start: 0.8759 (mmm) cc_final: 0.8547 (mmp) REVERT: o 23 MET cc_start: 0.7836 (tpp) cc_final: 0.7320 (tpp) REVERT: o 90 PHE cc_start: 0.8625 (m-80) cc_final: 0.8375 (m-80) REVERT: p 294 ASN cc_start: 0.8646 (t0) cc_final: 0.8278 (t0) REVERT: p 299 TYR cc_start: 0.7717 (m-80) cc_final: 0.7453 (m-80) outliers start: 321 outliers final: 225 residues processed: 2335 average time/residue: 0.6693 time to fit residues: 2662.3626 Evaluate side-chains 2322 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 245 poor density : 2077 time to evaluate : 7.476 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 167 MET Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 466 ASP Chi-restraints excluded: chain A residue 481 GLU Chi-restraints excluded: chain A residue 545 ILE Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 238 PHE Chi-restraints excluded: chain B residue 262 SER Chi-restraints excluded: chain B residue 350 SER Chi-restraints excluded: chain B residue 387 GLU Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain C residue 18 PHE Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 164 HIS Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 266 TYR Chi-restraints excluded: chain C residue 286 GLU Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 318 MET Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 504 THR Chi-restraints excluded: chain C residue 513 LYS Chi-restraints excluded: chain D residue 60 LEU Chi-restraints excluded: chain D residue 118 ILE Chi-restraints excluded: chain D residue 177 ILE Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 187 GLN Chi-restraints excluded: chain D residue 226 ASN Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 355 THR Chi-restraints excluded: chain D residue 449 LEU Chi-restraints excluded: chain D residue 495 ILE Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 85 GLN Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 154 MET Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 258 CYS Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 310 VAL Chi-restraints excluded: chain E residue 360 ASP Chi-restraints excluded: chain E residue 365 ILE Chi-restraints excluded: chain F residue 39 TYR Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain F residue 237 ASN Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 355 THR Chi-restraints excluded: chain F residue 356 MET Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 398 LEU Chi-restraints excluded: chain F residue 452 LEU Chi-restraints excluded: chain G residue 18 THR Chi-restraints excluded: chain G residue 30 ASN Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain G residue 319 MET Chi-restraints excluded: chain H residue 27 GLN Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 99 ASP Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 113 HIS Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 212 ILE Chi-restraints excluded: chain I residue 66 GLN Chi-restraints excluded: chain I residue 110 THR Chi-restraints excluded: chain I residue 148 VAL Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 196 LEU Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain L residue 28 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 100 LEU Chi-restraints excluded: chain M residue 106 ILE Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 107 ARG Chi-restraints excluded: chain O residue 55 PHE Chi-restraints excluded: chain O residue 66 HIS Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain O residue 106 ILE Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 200 CYS Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain Q residue 17 GLN Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 33 MET Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 81 LEU Chi-restraints excluded: chain Q residue 172 ASN Chi-restraints excluded: chain Q residue 175 ILE Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 194 ASP Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 198 HIS Chi-restraints excluded: chain a residue 16 PHE Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 183 PHE Chi-restraints excluded: chain a residue 191 CYS Chi-restraints excluded: chain a residue 306 THR Chi-restraints excluded: chain a residue 307 LEU Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 325 CYS Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 357 THR Chi-restraints excluded: chain a residue 367 THR Chi-restraints excluded: chain a residue 525 ILE Chi-restraints excluded: chain a residue 562 TYR Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 734 SER Chi-restraints excluded: chain a residue 755 VAL Chi-restraints excluded: chain a residue 783 PHE Chi-restraints excluded: chain a residue 809 VAL Chi-restraints excluded: chain b residue 20 ILE Chi-restraints excluded: chain b residue 39 TRP Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain b residue 67 TRP Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 89 LYS Chi-restraints excluded: chain b residue 93 SER Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain c residue 274 ASP Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 382 VAL Chi-restraints excluded: chain c residue 442 SER Chi-restraints excluded: chain c residue 450 ASP Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 72 ASP Chi-restraints excluded: chain d residue 109 VAL Chi-restraints excluded: chain d residue 110 ILE Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 244 CYS Chi-restraints excluded: chain d residue 290 LEU Chi-restraints excluded: chain e residue 13 PHE Chi-restraints excluded: chain e residue 16 PHE Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 72 THR Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain g residue 23 MET Chi-restraints excluded: chain g residue 85 THR Chi-restraints excluded: chain g residue 97 LEU Chi-restraints excluded: chain g residue 102 SER Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 39 THR Chi-restraints excluded: chain h residue 74 VAL Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 132 ILE Chi-restraints excluded: chain h residue 133 LEU Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 64 ILE Chi-restraints excluded: chain i residue 67 ILE Chi-restraints excluded: chain i residue 115 ASP Chi-restraints excluded: chain i residue 134 ILE Chi-restraints excluded: chain i residue 148 VAL Chi-restraints excluded: chain j residue 17 MET Chi-restraints excluded: chain j residue 20 SER Chi-restraints excluded: chain j residue 51 LEU Chi-restraints excluded: chain j residue 53 MET Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 121 THR Chi-restraints excluded: chain j residue 133 LEU Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 71 VAL Chi-restraints excluded: chain k residue 79 SER Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 112 ILE Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain k residue 154 THR Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 44 MET Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 98 SER Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 143 LEU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 23 MET Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 67 ILE Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 127 LEU Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain m residue 135 LEU Chi-restraints excluded: chain m residue 155 LYS Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 20 SER Chi-restraints excluded: chain n residue 65 ILE Chi-restraints excluded: chain n residue 74 VAL Chi-restraints excluded: chain n residue 87 TYR Chi-restraints excluded: chain n residue 112 ILE Chi-restraints excluded: chain n residue 113 VAL Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain o residue 21 SER Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 67 ILE Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain o residue 132 ILE Chi-restraints excluded: chain p residue 305 VAL Chi-restraints excluded: chain p residue 315 THR Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 730 optimal weight: 6.9990 chunk 497 optimal weight: 20.0000 chunk 12 optimal weight: 0.0270 chunk 652 optimal weight: 0.4980 chunk 361 optimal weight: 9.9990 chunk 748 optimal weight: 1.9990 chunk 606 optimal weight: 0.8980 chunk 1 optimal weight: 0.5980 chunk 447 optimal weight: 0.6980 chunk 786 optimal weight: 2.9990 chunk 221 optimal weight: 0.7980 overall best weight: 0.5238 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 543 ASN B 65 GLN ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 46 GLN H 91 GLN ** I 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 66 GLN ** I 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 9 GLN ** J 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 96 ASN ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 194 ASN ** M 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 6 GLN ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 106 GLN ** P 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 17 GLN ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 198 HIS ** S 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 184 HIS ** a 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 194 ASN ** a 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 ASN e 4 HIS ** f 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 92 GLN ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7851 moved from start: 0.5225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 73259 Z= 0.205 Angle : 0.669 16.254 98986 Z= 0.342 Chirality : 0.043 0.275 11234 Planarity : 0.005 0.068 12666 Dihedral : 5.066 125.872 9938 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 14.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.83 % Allowed : 20.03 % Favored : 76.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.09), residues: 9084 helix: 0.84 (0.07), residues: 5523 sheet: -0.48 (0.18), residues: 756 loop : -0.09 (0.12), residues: 2805 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP C 567 HIS 0.010 0.001 HIS S 184 PHE 0.037 0.002 PHE m 90 TYR 0.037 0.002 TYR N 47 ARG 0.014 0.001 ARG P 382 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2499 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 2201 time to evaluate : 6.622 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: A 41 GLU cc_start: 0.8376 (tt0) cc_final: 0.7963 (tt0) REVERT: A 206 VAL cc_start: 0.9371 (t) cc_final: 0.9136 (m) REVERT: A 224 ASN cc_start: 0.9309 (p0) cc_final: 0.9014 (p0) REVERT: A 286 GLU cc_start: 0.8400 (tt0) cc_final: 0.7883 (tp30) REVERT: A 306 MET cc_start: 0.8271 (mmm) cc_final: 0.7350 (mpp) REVERT: A 350 SER cc_start: 0.8620 (t) cc_final: 0.8369 (m) REVERT: A 411 SER cc_start: 0.8753 (t) cc_final: 0.8435 (p) REVERT: A 439 LEU cc_start: 0.8646 (mm) cc_final: 0.8320 (tp) REVERT: A 457 TYR cc_start: 0.8440 (m-80) cc_final: 0.8158 (m-10) REVERT: A 463 GLU cc_start: 0.8367 (tp30) cc_final: 0.8107 (tp30) REVERT: A 466 ASP cc_start: 0.8059 (OUTLIER) cc_final: 0.7713 (p0) REVERT: A 550 MET cc_start: 0.9210 (mmm) cc_final: 0.8576 (mmm) REVERT: A 552 ARG cc_start: 0.9280 (mtp85) cc_final: 0.9028 (mtp-110) REVERT: A 586 PHE cc_start: 0.8302 (m-80) cc_final: 0.7855 (m-80) REVERT: B 30 THR cc_start: 0.9103 (m) cc_final: 0.8805 (p) REVERT: B 69 GLU cc_start: 0.7982 (tt0) cc_final: 0.7754 (tt0) REVERT: B 229 THR cc_start: 0.9496 (OUTLIER) cc_final: 0.9221 (p) REVERT: B 256 LYS cc_start: 0.8950 (pttt) cc_final: 0.8750 (ptpp) REVERT: B 293 GLU cc_start: 0.8024 (mt-10) cc_final: 0.7673 (mm-30) REVERT: B 314 ASN cc_start: 0.8094 (m-40) cc_final: 0.7744 (m110) REVERT: B 318 MET cc_start: 0.8703 (mmm) cc_final: 0.8477 (mmm) REVERT: B 368 MET cc_start: 0.8404 (ttp) cc_final: 0.8161 (mmm) REVERT: B 405 SER cc_start: 0.8952 (m) cc_final: 0.8659 (p) REVERT: B 457 TYR cc_start: 0.7939 (m-80) cc_final: 0.7537 (m-80) REVERT: B 478 LYS cc_start: 0.9476 (mttt) cc_final: 0.9136 (mttt) REVERT: B 506 LYS cc_start: 0.9091 (mttt) cc_final: 0.8464 (ptmt) REVERT: B 511 VAL cc_start: 0.9702 (t) cc_final: 0.9268 (p) REVERT: B 534 PHE cc_start: 0.7920 (t80) cc_final: 0.7489 (t80) REVERT: B 535 TYR cc_start: 0.7898 (t80) cc_final: 0.7576 (t80) REVERT: B 540 MET cc_start: 0.8419 (mmm) cc_final: 0.7755 (mmm) REVERT: B 548 TYR cc_start: 0.9066 (t80) cc_final: 0.8449 (t80) REVERT: B 571 ARG cc_start: 0.9118 (ttp80) cc_final: 0.8841 (ttp80) REVERT: B 584 MET cc_start: 0.8671 (OUTLIER) cc_final: 0.7976 (ptp) REVERT: B 598 LYS cc_start: 0.9287 (ptpp) cc_final: 0.8633 (ptpp) REVERT: B 608 MET cc_start: 0.9300 (mtm) cc_final: 0.8860 (mtt) REVERT: B 612 PHE cc_start: 0.9461 (m-80) cc_final: 0.8950 (m-80) REVERT: B 613 ARG cc_start: 0.9266 (ptp-110) cc_final: 0.9065 (ptp-110) REVERT: C 39 MET cc_start: 0.8308 (OUTLIER) cc_final: 0.7975 (ttt) REVERT: C 84 LYS cc_start: 0.8913 (mtpt) cc_final: 0.8488 (mtmm) REVERT: C 168 LEU cc_start: 0.9445 (tp) cc_final: 0.9233 (tp) REVERT: C 188 SER cc_start: 0.9046 (m) cc_final: 0.8609 (p) REVERT: C 189 ASP cc_start: 0.7454 (m-30) cc_final: 0.6817 (m-30) REVERT: C 206 VAL cc_start: 0.9165 (t) cc_final: 0.8819 (m) REVERT: C 254 CYS cc_start: 0.7783 (m) cc_final: 0.7110 (m) REVERT: C 262 SER cc_start: 0.8483 (m) cc_final: 0.7975 (p) REVERT: C 270 ASP cc_start: 0.8014 (m-30) cc_final: 0.7562 (m-30) REVERT: C 286 GLU cc_start: 0.8877 (OUTLIER) cc_final: 0.8206 (tm-30) REVERT: C 368 MET cc_start: 0.8941 (mmp) cc_final: 0.8386 (mmm) REVERT: C 416 ASP cc_start: 0.8182 (t0) cc_final: 0.7190 (t0) REVERT: C 419 ASP cc_start: 0.8155 (m-30) cc_final: 0.7556 (m-30) REVERT: C 436 ASP cc_start: 0.8060 (t0) cc_final: 0.7482 (t0) REVERT: C 438 LYS cc_start: 0.8574 (mtmm) cc_final: 0.8159 (mtmm) REVERT: C 451 LEU cc_start: 0.8576 (tp) cc_final: 0.8187 (tp) REVERT: C 465 TYR cc_start: 0.8657 (m-80) cc_final: 0.8019 (m-80) REVERT: C 476 ARG cc_start: 0.8458 (ttp-110) cc_final: 0.8036 (ttp-110) REVERT: C 478 LYS cc_start: 0.8864 (mttt) cc_final: 0.8494 (mmtp) REVERT: C 487 GLU cc_start: 0.9044 (tp30) cc_final: 0.8745 (pt0) REVERT: C 488 ASP cc_start: 0.9297 (m-30) cc_final: 0.8794 (m-30) REVERT: C 518 ASP cc_start: 0.8467 (m-30) cc_final: 0.8138 (m-30) REVERT: C 523 ASN cc_start: 0.8693 (t0) cc_final: 0.8127 (t0) REVERT: C 528 TYR cc_start: 0.8184 (p90) cc_final: 0.7466 (p90) REVERT: C 530 ARG cc_start: 0.7998 (ttm110) cc_final: 0.7664 (ttp-110) REVERT: C 550 MET cc_start: 0.8551 (mtp) cc_final: 0.8262 (ttp) REVERT: C 580 LYS cc_start: 0.9256 (mmmt) cc_final: 0.9045 (mmtm) REVERT: C 591 LYS cc_start: 0.9321 (mttt) cc_final: 0.9026 (ptpp) REVERT: D 127 MET cc_start: 0.8348 (mtp) cc_final: 0.7722 (mpp) REVERT: D 157 PRO cc_start: 0.8863 (Cg_exo) cc_final: 0.8639 (Cg_endo) REVERT: D 161 GLN cc_start: 0.8899 (tp40) cc_final: 0.8650 (tp-100) REVERT: D 180 MET cc_start: 0.7680 (OUTLIER) cc_final: 0.7136 (mmm) REVERT: D 183 ILE cc_start: 0.8967 (mt) cc_final: 0.8529 (tt) REVERT: D 187 GLN cc_start: 0.8344 (OUTLIER) cc_final: 0.7937 (tt0) REVERT: D 249 GLU cc_start: 0.8279 (tm-30) cc_final: 0.7874 (tm-30) REVERT: D 270 GLU cc_start: 0.8244 (mt-10) cc_final: 0.7954 (mt-10) REVERT: D 284 PHE cc_start: 0.8900 (t80) cc_final: 0.8690 (t80) REVERT: D 336 GLU cc_start: 0.7211 (tp30) cc_final: 0.6949 (tp30) REVERT: D 342 GLU cc_start: 0.7998 (tp30) cc_final: 0.7466 (tp30) REVERT: D 374 GLU cc_start: 0.8904 (mp0) cc_final: 0.8564 (mp0) REVERT: D 402 MET cc_start: 0.8914 (tpt) cc_final: 0.8394 (tpp) REVERT: D 436 LYS cc_start: 0.9672 (tmmt) cc_final: 0.9200 (tptt) REVERT: D 452 LEU cc_start: 0.8653 (tp) cc_final: 0.8323 (mt) REVERT: D 460 LYS cc_start: 0.9178 (tttt) cc_final: 0.8764 (tptp) REVERT: D 489 LYS cc_start: 0.9316 (tttt) cc_final: 0.8571 (tppt) REVERT: E 39 TYR cc_start: 0.7116 (p90) cc_final: 0.6093 (p90) REVERT: E 132 PHE cc_start: 0.8818 (m-80) cc_final: 0.8473 (m-80) REVERT: E 146 LEU cc_start: 0.9413 (tp) cc_final: 0.9032 (tp) REVERT: E 148 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7999 (tp30) REVERT: E 154 MET cc_start: 0.8201 (OUTLIER) cc_final: 0.7420 (mmm) REVERT: E 197 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8534 (mp) REVERT: E 237 ASN cc_start: 0.7491 (p0) cc_final: 0.7233 (p0) REVERT: E 250 GLU cc_start: 0.8254 (mt-10) cc_final: 0.7959 (mt-10) REVERT: E 300 MET cc_start: 0.8795 (mmm) cc_final: 0.8557 (mmt) REVERT: E 316 GLU cc_start: 0.7611 (mt-10) cc_final: 0.6929 (mt-10) REVERT: E 330 ASP cc_start: 0.8380 (OUTLIER) cc_final: 0.7909 (t70) REVERT: E 358 ASN cc_start: 0.8022 (t0) cc_final: 0.7573 (t0) REVERT: E 360 ASP cc_start: 0.8551 (OUTLIER) cc_final: 0.7680 (p0) REVERT: E 374 GLU cc_start: 0.8427 (mp0) cc_final: 0.7688 (mp0) REVERT: E 380 ASP cc_start: 0.8489 (t0) cc_final: 0.8092 (t70) REVERT: E 381 ARG cc_start: 0.9009 (tpp80) cc_final: 0.8685 (mtp85) REVERT: E 382 GLN cc_start: 0.8695 (mm-40) cc_final: 0.8398 (mp10) REVERT: E 406 ILE cc_start: 0.8428 (mm) cc_final: 0.8066 (mm) REVERT: E 450 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8951 (mp) REVERT: E 460 LYS cc_start: 0.8973 (tmtt) cc_final: 0.8543 (tmtt) REVERT: E 482 GLN cc_start: 0.8978 (tm-30) cc_final: 0.8332 (tm-30) REVERT: E 489 LYS cc_start: 0.8657 (tmtt) cc_final: 0.8369 (tptt) REVERT: E 491 MET cc_start: 0.8880 (mmm) cc_final: 0.8082 (mmp) REVERT: F 128 LEU cc_start: 0.8991 (mt) cc_final: 0.8657 (mt) REVERT: F 201 GLU cc_start: 0.8492 (mp0) cc_final: 0.8247 (mt-10) REVERT: F 234 MET cc_start: 0.8204 (mpp) cc_final: 0.7902 (mpp) REVERT: F 238 MET cc_start: 0.7436 (tmm) cc_final: 0.7180 (tmm) REVERT: F 249 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8190 (mp0) REVERT: F 256 ASN cc_start: 0.8853 (p0) cc_final: 0.8637 (p0) REVERT: F 294 LEU cc_start: 0.8646 (tp) cc_final: 0.8379 (tp) REVERT: F 327 MET cc_start: 0.8959 (ttt) cc_final: 0.8559 (ttm) REVERT: F 328 TYR cc_start: 0.8819 (t80) cc_final: 0.8584 (t80) REVERT: F 355 THR cc_start: 0.8314 (m) cc_final: 0.8012 (p) REVERT: F 361 ILE cc_start: 0.8283 (tp) cc_final: 0.7860 (tt) REVERT: F 388 ILE cc_start: 0.8773 (mt) cc_final: 0.8335 (mm) REVERT: F 410 MET cc_start: 0.8476 (mpp) cc_final: 0.8141 (mpp) REVERT: F 418 VAL cc_start: 0.6230 (t) cc_final: 0.5984 (t) REVERT: F 425 CYS cc_start: 0.8435 (m) cc_final: 0.7960 (m) REVERT: F 450 LEU cc_start: 0.8915 (mt) cc_final: 0.8692 (mt) REVERT: F 493 LYS cc_start: 0.8518 (mttp) cc_final: 0.8128 (mptt) REVERT: G 16 GLN cc_start: 0.9324 (tp-100) cc_final: 0.9122 (tm-30) REVERT: G 76 MET cc_start: 0.8948 (tpp) cc_final: 0.8680 (mmt) REVERT: G 127 LYS cc_start: 0.9535 (mmmt) cc_final: 0.9106 (mmtm) REVERT: G 143 TYR cc_start: 0.7184 (t80) cc_final: 0.6650 (t80) REVERT: H 16 GLN cc_start: 0.8296 (tt0) cc_final: 0.8067 (tt0) REVERT: H 27 GLN cc_start: 0.8113 (OUTLIER) cc_final: 0.7760 (mt0) REVERT: H 31 ASN cc_start: 0.8737 (m-40) cc_final: 0.8321 (m-40) REVERT: H 50 LYS cc_start: 0.9314 (mttm) cc_final: 0.8992 (tppt) REVERT: H 53 GLU cc_start: 0.9174 (mt-10) cc_final: 0.8572 (mt-10) REVERT: H 121 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8637 (mt) REVERT: H 155 PHE cc_start: 0.8075 (t80) cc_final: 0.7639 (t80) REVERT: H 159 ASP cc_start: 0.8605 (t0) cc_final: 0.8272 (t0) REVERT: H 160 GLU cc_start: 0.8653 (tm-30) cc_final: 0.8436 (pp20) REVERT: H 174 HIS cc_start: 0.8829 (m90) cc_final: 0.8363 (m-70) REVERT: H 178 PRO cc_start: 0.8707 (Cg_exo) cc_final: 0.8373 (Cg_endo) REVERT: H 207 GLU cc_start: 0.8759 (tp30) cc_final: 0.8398 (tp30) REVERT: H 210 LYS cc_start: 0.9316 (tttm) cc_final: 0.8844 (ttpp) REVERT: H 212 ILE cc_start: 0.8906 (OUTLIER) cc_final: 0.8673 (tt) REVERT: I 29 GLU cc_start: 0.9389 (tt0) cc_final: 0.8919 (mt-10) REVERT: I 73 SER cc_start: 0.9288 (t) cc_final: 0.8988 (p) REVERT: I 97 GLU cc_start: 0.9130 (mt-10) cc_final: 0.8684 (tm-30) REVERT: I 168 ASP cc_start: 0.7887 (t0) cc_final: 0.6728 (t0) REVERT: I 194 ASN cc_start: 0.9082 (t0) cc_final: 0.8476 (t0) REVERT: J 69 LYS cc_start: 0.9106 (mtmm) cc_final: 0.8751 (ptpt) REVERT: J 89 ASP cc_start: 0.8692 (m-30) cc_final: 0.8215 (p0) REVERT: J 92 THR cc_start: 0.9162 (m) cc_final: 0.8897 (p) REVERT: J 93 ASP cc_start: 0.8761 (m-30) cc_final: 0.8454 (t0) REVERT: J 96 ASN cc_start: 0.9220 (m-40) cc_final: 0.8974 (m110) REVERT: J 125 TYR cc_start: 0.8753 (m-10) cc_final: 0.8118 (m-80) REVERT: J 126 GLN cc_start: 0.8910 (OUTLIER) cc_final: 0.8581 (tt0) REVERT: J 129 GLU cc_start: 0.8341 (mm-30) cc_final: 0.8128 (mm-30) REVERT: J 155 TYR cc_start: 0.9111 (t80) cc_final: 0.8635 (t80) REVERT: J 189 LYS cc_start: 0.8870 (mttt) cc_final: 0.8501 (mtpp) REVERT: J 206 GLN cc_start: 0.8806 (mt0) cc_final: 0.8594 (mt0) REVERT: K 121 LEU cc_start: 0.9261 (tp) cc_final: 0.9002 (tp) REVERT: L 27 GLU cc_start: 0.7844 (tt0) cc_final: 0.7483 (tt0) REVERT: L 31 ASN cc_start: 0.9187 (p0) cc_final: 0.8722 (p0) REVERT: L 33 HIS cc_start: 0.8337 (m90) cc_final: 0.8090 (m170) REVERT: L 47 GLU cc_start: 0.8497 (mt-10) cc_final: 0.8003 (mp0) REVERT: L 50 ASP cc_start: 0.7848 (p0) cc_final: 0.7385 (p0) REVERT: L 58 ARG cc_start: 0.8506 (ttp-170) cc_final: 0.8295 (ttp-170) REVERT: M 17 ARG cc_start: 0.9587 (ptp90) cc_final: 0.9322 (ptp-170) REVERT: M 47 TYR cc_start: 0.9095 (m-80) cc_final: 0.8745 (m-80) REVERT: M 74 GLU cc_start: 0.9164 (OUTLIER) cc_final: 0.8953 (pt0) REVERT: M 75 LYS cc_start: 0.9237 (mtmt) cc_final: 0.9008 (pttt) REVERT: M 93 ASP cc_start: 0.9259 (OUTLIER) cc_final: 0.8814 (p0) REVERT: M 112 GLU cc_start: 0.8388 (tt0) cc_final: 0.7839 (tt0) REVERT: N 82 THR cc_start: 0.9451 (m) cc_final: 0.9090 (p) REVERT: N 83 ILE cc_start: 0.9474 (mt) cc_final: 0.9050 (mt) REVERT: N 86 ASN cc_start: 0.9200 (m-40) cc_final: 0.8932 (m110) REVERT: N 91 ASN cc_start: 0.8361 (m-40) cc_final: 0.8156 (m-40) REVERT: N 97 ASP cc_start: 0.8845 (p0) cc_final: 0.8437 (p0) REVERT: N 109 GLU cc_start: 0.7469 (tm-30) cc_final: 0.7248 (pp20) REVERT: O 81 MET cc_start: 0.9462 (mtp) cc_final: 0.9071 (mmm) REVERT: O 84 LEU cc_start: 0.9320 (mm) cc_final: 0.9055 (mm) REVERT: O 91 ASN cc_start: 0.8896 (m-40) cc_final: 0.8305 (m-40) REVERT: P 140 MET cc_start: 0.7436 (OUTLIER) cc_final: 0.7065 (ptt) REVERT: P 167 TRP cc_start: 0.9375 (t-100) cc_final: 0.9127 (t-100) REVERT: P 228 MET cc_start: 0.8950 (mpp) cc_final: 0.8701 (mtp) REVERT: P 238 GLN cc_start: 0.9339 (pm20) cc_final: 0.8810 (pm20) REVERT: P 239 LEU cc_start: 0.9487 (mt) cc_final: 0.8835 (mt) REVERT: P 279 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8645 (tp30) REVERT: P 309 MET cc_start: 0.8532 (mtt) cc_final: 0.7851 (mmt) REVERT: P 342 LEU cc_start: 0.9378 (mp) cc_final: 0.9104 (pp) REVERT: P 388 TYR cc_start: 0.9046 (m-10) cc_final: 0.8815 (m-10) REVERT: P 440 HIS cc_start: 0.8790 (m-70) cc_final: 0.8413 (t-90) REVERT: Q 28 TYR cc_start: 0.8334 (t80) cc_final: 0.7966 (t80) REVERT: Q 33 MET cc_start: 0.8750 (OUTLIER) cc_final: 0.8454 (tmm) REVERT: Q 44 LYS cc_start: 0.9473 (tppt) cc_final: 0.9220 (tppt) REVERT: Q 46 ARG cc_start: 0.8787 (mmm160) cc_final: 0.8422 (mmm-85) REVERT: Q 60 TYR cc_start: 0.8819 (m-80) cc_final: 0.8590 (m-80) REVERT: Q 61 ARG cc_start: 0.8271 (mmp80) cc_final: 0.7905 (mmp80) REVERT: Q 93 ARG cc_start: 0.8785 (mtp180) cc_final: 0.8552 (ttp80) REVERT: Q 103 MET cc_start: 0.6478 (mmm) cc_final: 0.6071 (tmm) REVERT: Q 123 LYS cc_start: 0.9056 (mtmt) cc_final: 0.8746 (mmmm) REVERT: Q 125 ASP cc_start: 0.8784 (m-30) cc_final: 0.7181 (t70) REVERT: Q 129 LYS cc_start: 0.8950 (mttt) cc_final: 0.8169 (mttm) REVERT: Q 133 LEU cc_start: 0.9438 (mt) cc_final: 0.9115 (mt) REVERT: Q 197 TYR cc_start: 0.8527 (m-80) cc_final: 0.8200 (m-80) REVERT: Q 217 LEU cc_start: 0.8932 (tp) cc_final: 0.8619 (tt) REVERT: Q 246 LEU cc_start: 0.9079 (mt) cc_final: 0.8779 (pp) REVERT: R 13 LEU cc_start: 0.7518 (OUTLIER) cc_final: 0.7272 (mp) REVERT: R 32 CYS cc_start: 0.8879 (m) cc_final: 0.8534 (m) REVERT: R 49 TYR cc_start: 0.8116 (m-10) cc_final: 0.7881 (m-10) REVERT: R 55 TRP cc_start: 0.8382 (m100) cc_final: 0.7762 (m100) REVERT: R 60 TYR cc_start: 0.9127 (m-80) cc_final: 0.8396 (m-10) REVERT: R 61 ARG cc_start: 0.8277 (mmm-85) cc_final: 0.7973 (tpp80) REVERT: R 74 CYS cc_start: 0.7302 (m) cc_final: 0.6699 (m) REVERT: R 76 ASN cc_start: 0.8520 (p0) cc_final: 0.7992 (m110) REVERT: R 77 ASP cc_start: 0.8126 (t0) cc_final: 0.7879 (t0) REVERT: R 90 GLU cc_start: 0.8776 (mm-30) cc_final: 0.7951 (mm-30) REVERT: R 93 ARG cc_start: 0.8426 (mtp180) cc_final: 0.7962 (ttp80) REVERT: R 126 TYR cc_start: 0.5614 (t80) cc_final: 0.5343 (t80) REVERT: R 151 PHE cc_start: 0.8972 (m-10) cc_final: 0.8403 (m-80) REVERT: R 161 MET cc_start: 0.9014 (mtm) cc_final: 0.8603 (mtt) REVERT: R 162 GLN cc_start: 0.9365 (mt0) cc_final: 0.9112 (mm-40) REVERT: R 197 TYR cc_start: 0.8544 (t80) cc_final: 0.8156 (t80) REVERT: R 224 ILE cc_start: 0.9644 (mt) cc_final: 0.9386 (tt) REVERT: S 129 LYS cc_start: 0.9369 (mttp) cc_final: 0.8800 (mttt) REVERT: S 155 MET cc_start: 0.8949 (mtt) cc_final: 0.8173 (mmm) REVERT: S 161 MET cc_start: 0.9355 (ttp) cc_final: 0.8961 (tmm) REVERT: S 162 GLN cc_start: 0.9561 (mm-40) cc_final: 0.8522 (tp40) REVERT: S 166 TYR cc_start: 0.9232 (m-80) cc_final: 0.8480 (m-80) REVERT: S 170 GLU cc_start: 0.8812 (tt0) cc_final: 0.8329 (tp30) REVERT: S 178 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8955 (tp) REVERT: S 184 HIS cc_start: 0.9017 (m90) cc_final: 0.8301 (m90) REVERT: S 200 PHE cc_start: 0.9150 (t80) cc_final: 0.8427 (t80) REVERT: S 244 ASP cc_start: 0.8997 (m-30) cc_final: 0.8683 (m-30) REVERT: a 10 MET cc_start: 0.7491 (tpp) cc_final: 0.7049 (tpp) REVERT: a 16 PHE cc_start: 0.8122 (OUTLIER) cc_final: 0.7231 (m-80) REVERT: a 24 CYS cc_start: 0.9283 (m) cc_final: 0.8917 (t) REVERT: a 62 ASP cc_start: 0.8667 (t0) cc_final: 0.8159 (t70) REVERT: a 102 GLU cc_start: 0.9161 (mm-30) cc_final: 0.8831 (mm-30) REVERT: a 107 GLU cc_start: 0.9122 (mt-10) cc_final: 0.8803 (tm-30) REVERT: a 124 GLU cc_start: 0.8955 (mt-10) cc_final: 0.8646 (pt0) REVERT: a 186 MET cc_start: 0.9198 (mmp) cc_final: 0.8958 (mmt) REVERT: a 269 GLN cc_start: 0.9278 (tt0) cc_final: 0.8988 (pt0) REVERT: a 298 ARG cc_start: 0.9133 (mmm160) cc_final: 0.8877 (mmm160) REVERT: a 322 GLU cc_start: 0.7165 (mt-10) cc_final: 0.6763 (mp0) REVERT: a 364 TYR cc_start: 0.8429 (t80) cc_final: 0.8222 (t80) REVERT: a 422 TRP cc_start: 0.8776 (t60) cc_final: 0.8216 (t60) REVERT: a 423 MET cc_start: 0.9382 (mmm) cc_final: 0.8870 (mmm) REVERT: a 532 PHE cc_start: 0.6703 (t80) cc_final: 0.5824 (t80) REVERT: a 549 MET cc_start: 0.9187 (mmm) cc_final: 0.8916 (mmm) REVERT: a 570 TYR cc_start: 0.8240 (m-10) cc_final: 0.7918 (m-80) REVERT: a 580 MET cc_start: 0.9008 (mtp) cc_final: 0.8719 (mtp) REVERT: a 595 TRP cc_start: 0.8426 (m100) cc_final: 0.8030 (m100) REVERT: a 616 MET cc_start: 0.8359 (tmm) cc_final: 0.7949 (tmm) REVERT: a 823 PHE cc_start: 0.7197 (t80) cc_final: 0.6900 (t80) REVERT: a 824 LEU cc_start: 0.8917 (mt) cc_final: 0.8692 (mt) REVERT: b 48 MET cc_start: 0.8905 (ttp) cc_final: 0.8267 (ttp) REVERT: b 98 GLU cc_start: 0.8297 (tp30) cc_final: 0.7971 (mm-30) REVERT: b 175 LYS cc_start: 0.9059 (mtmt) cc_final: 0.8723 (mttp) REVERT: c 276 TRP cc_start: 0.7996 (m100) cc_final: 0.7542 (m100) REVERT: c 342 HIS cc_start: 0.7476 (m-70) cc_final: 0.7233 (m-70) REVERT: c 434 THR cc_start: 0.8584 (m) cc_final: 0.7931 (p) REVERT: c 446 MET cc_start: 0.8289 (pmm) cc_final: 0.7600 (mmt) REVERT: c 448 ARG cc_start: 0.7210 (mtp85) cc_final: 0.6391 (mtt180) REVERT: d 48 HIS cc_start: 0.7624 (m90) cc_final: 0.7312 (m170) REVERT: d 86 ARG cc_start: 0.8579 (tpt90) cc_final: 0.7712 (tpt90) REVERT: d 114 THR cc_start: 0.9007 (m) cc_final: 0.8739 (p) REVERT: d 137 GLN cc_start: 0.8372 (mp10) cc_final: 0.8065 (mp10) REVERT: d 155 LEU cc_start: 0.8777 (mt) cc_final: 0.8090 (tp) REVERT: d 171 GLN cc_start: 0.8855 (tt0) cc_final: 0.8035 (tm-30) REVERT: d 191 GLU cc_start: 0.8002 (tm-30) cc_final: 0.7541 (tm-30) REVERT: d 241 PHE cc_start: 0.8785 (m-10) cc_final: 0.8540 (m-80) REVERT: d 262 GLU cc_start: 0.7893 (tm-30) cc_final: 0.7650 (tm-30) REVERT: d 263 GLN cc_start: 0.8357 (mt0) cc_final: 0.7730 (mt0) REVERT: d 323 GLU cc_start: 0.8384 (tt0) cc_final: 0.7968 (mm-30) REVERT: d 347 TYR cc_start: 0.7598 (p90) cc_final: 0.7078 (p90) REVERT: e 27 PHE cc_start: 0.8766 (m-10) cc_final: 0.8527 (m-10) REVERT: e 50 LEU cc_start: 0.7534 (OUTLIER) cc_final: 0.6927 (tt) REVERT: f 43 ASP cc_start: 0.8758 (m-30) cc_final: 0.8420 (m-30) REVERT: f 67 TYR cc_start: 0.7061 (m-80) cc_final: 0.6555 (t80) REVERT: g 23 MET cc_start: 0.8515 (OUTLIER) cc_final: 0.7587 (tpp) REVERT: i 37 SER cc_start: 0.8626 (m) cc_final: 0.8345 (p) REVERT: i 90 PHE cc_start: 0.8732 (m-80) cc_final: 0.7621 (m-80) REVERT: j 14 PHE cc_start: 0.8408 (m-80) cc_final: 0.8145 (m-80) REVERT: j 17 MET cc_start: 0.8114 (OUTLIER) cc_final: 0.7710 (mtp) REVERT: j 44 MET cc_start: 0.8763 (ttp) cc_final: 0.8532 (ttp) REVERT: j 47 MET cc_start: 0.8345 (tpp) cc_final: 0.7897 (tpp) REVERT: k 54 LYS cc_start: 0.8579 (tptt) cc_final: 0.7997 (tptt) REVERT: k 61 MET cc_start: 0.7980 (mtp) cc_final: 0.7744 (mtp) REVERT: k 126 ARG cc_start: 0.8318 (mtm110) cc_final: 0.8071 (ttm-80) REVERT: l 126 ARG cc_start: 0.7626 (ttt180) cc_final: 0.7347 (ttm-80) REVERT: m 78 ASN cc_start: 0.8394 (p0) cc_final: 0.7869 (p0) REVERT: m 85 THR cc_start: 0.8550 (p) cc_final: 0.8130 (t) REVERT: m 128 PHE cc_start: 0.8126 (t80) cc_final: 0.7882 (t80) REVERT: n 36 LYS cc_start: 0.8220 (tptt) cc_final: 0.8006 (tptp) REVERT: n 47 MET cc_start: 0.7445 (mmt) cc_final: 0.7219 (mmp) REVERT: n 65 ILE cc_start: 0.9114 (OUTLIER) cc_final: 0.8888 (mt) REVERT: n 108 PHE cc_start: 0.8243 (t80) cc_final: 0.7719 (t80) REVERT: n 124 GLN cc_start: 0.8755 (tp-100) cc_final: 0.8347 (tp40) REVERT: n 155 LYS cc_start: 0.7589 (tptp) cc_final: 0.7030 (tptm) REVERT: o 17 MET cc_start: 0.8696 (mmm) cc_final: 0.8468 (mmp) REVERT: o 90 PHE cc_start: 0.8617 (m-80) cc_final: 0.8357 (m-80) REVERT: p 294 ASN cc_start: 0.8623 (t0) cc_final: 0.8304 (t0) outliers start: 298 outliers final: 198 residues processed: 2335 average time/residue: 0.6917 time to fit residues: 2725.6100 Evaluate side-chains 2305 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 2080 time to evaluate : 6.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 142 ARG Chi-restraints excluded: chain A residue 167 MET Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 466 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 481 GLU Chi-restraints excluded: chain A residue 545 ILE Chi-restraints excluded: chain A residue 578 LEU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 65 GLN Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 262 SER Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 462 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 520 LEU Chi-restraints excluded: chain B residue 584 MET Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 164 HIS Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 266 TYR Chi-restraints excluded: chain C residue 286 GLU Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 504 THR Chi-restraints excluded: chain C residue 513 LYS Chi-restraints excluded: chain D residue 177 ILE Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 187 GLN Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 355 THR Chi-restraints excluded: chain D residue 449 LEU Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 85 GLN Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 154 MET Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 197 LEU Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 310 VAL Chi-restraints excluded: chain E residue 330 ASP Chi-restraints excluded: chain E residue 360 ASP Chi-restraints excluded: chain E residue 450 LEU Chi-restraints excluded: chain E residue 465 GLN Chi-restraints excluded: chain E residue 477 LEU Chi-restraints excluded: chain F residue 39 TYR Chi-restraints excluded: chain F residue 154 MET Chi-restraints excluded: chain F residue 237 ASN Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 398 LEU Chi-restraints excluded: chain F residue 464 THR Chi-restraints excluded: chain F residue 469 GLU Chi-restraints excluded: chain F residue 491 MET Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain H residue 27 GLN Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 99 ASP Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 212 ILE Chi-restraints excluded: chain I residue 66 GLN Chi-restraints excluded: chain I residue 95 LEU Chi-restraints excluded: chain I residue 127 LEU Chi-restraints excluded: chain I residue 148 VAL Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 196 LEU Chi-restraints excluded: chain J residue 73 SER Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 126 GLN Chi-restraints excluded: chain J residue 192 VAL Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain L residue 14 GLU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 46 ASN Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 74 GLU Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 107 ARG Chi-restraints excluded: chain O residue 66 HIS Chi-restraints excluded: chain O residue 87 TYR Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 106 ILE Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 140 MET Chi-restraints excluded: chain P residue 200 CYS Chi-restraints excluded: chain P residue 296 SER Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain Q residue 33 MET Chi-restraints excluded: chain Q residue 132 GLN Chi-restraints excluded: chain Q residue 152 LEU Chi-restraints excluded: chain Q residue 172 ASN Chi-restraints excluded: chain Q residue 175 ILE Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain R residue 13 LEU Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 194 ASP Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 32 CYS Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 198 HIS Chi-restraints excluded: chain a residue 16 PHE Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 183 PHE Chi-restraints excluded: chain a residue 191 CYS Chi-restraints excluded: chain a residue 307 LEU Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 320 ILE Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 357 THR Chi-restraints excluded: chain a residue 525 ILE Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 734 SER Chi-restraints excluded: chain a residue 755 VAL Chi-restraints excluded: chain a residue 783 PHE Chi-restraints excluded: chain a residue 809 VAL Chi-restraints excluded: chain b residue 20 ILE Chi-restraints excluded: chain b residue 39 TRP Chi-restraints excluded: chain b residue 89 LYS Chi-restraints excluded: chain b residue 93 SER Chi-restraints excluded: chain b residue 119 SER Chi-restraints excluded: chain b residue 122 ASP Chi-restraints excluded: chain b residue 126 ILE Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain c residue 274 ASP Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 380 THR Chi-restraints excluded: chain c residue 381 ASN Chi-restraints excluded: chain c residue 382 VAL Chi-restraints excluded: chain c residue 419 ILE Chi-restraints excluded: chain c residue 442 SER Chi-restraints excluded: chain c residue 450 ASP Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain d residue 109 VAL Chi-restraints excluded: chain d residue 110 ILE Chi-restraints excluded: chain d residue 198 THR Chi-restraints excluded: chain d residue 244 CYS Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 72 THR Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain g residue 23 MET Chi-restraints excluded: chain g residue 97 LEU Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 74 VAL Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 133 LEU Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain h residue 141 LEU Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 45 SER Chi-restraints excluded: chain i residue 67 ILE Chi-restraints excluded: chain i residue 115 ASP Chi-restraints excluded: chain i residue 134 ILE Chi-restraints excluded: chain i residue 148 VAL Chi-restraints excluded: chain j residue 17 MET Chi-restraints excluded: chain j residue 20 SER Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 51 LEU Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 79 SER Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 112 ILE Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain k residue 154 THR Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 44 MET Chi-restraints excluded: chain l residue 55 SER Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 23 MET Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 20 SER Chi-restraints excluded: chain n residue 65 ILE Chi-restraints excluded: chain n residue 87 TYR Chi-restraints excluded: chain n residue 112 ILE Chi-restraints excluded: chain n residue 113 VAL Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain o residue 21 SER Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 67 ILE Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 294 optimal weight: 0.8980 chunk 789 optimal weight: 0.0670 chunk 173 optimal weight: 0.2980 chunk 514 optimal weight: 5.9990 chunk 216 optimal weight: 5.9990 chunk 877 optimal weight: 0.5980 chunk 728 optimal weight: 2.9990 chunk 406 optimal weight: 5.9990 chunk 72 optimal weight: 3.9990 chunk 290 optimal weight: 5.9990 chunk 460 optimal weight: 10.0000 overall best weight: 0.9720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 543 ASN B 65 GLN ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 468 HIS ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 66 GLN ** I 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 63 GLN ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 198 HIS S 118 HIS ** a 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 194 ASN ** a 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 13 ASN i 7 ASN ** j 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7877 moved from start: 0.5439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 73259 Z= 0.238 Angle : 0.680 14.913 98986 Z= 0.345 Chirality : 0.043 0.452 11234 Planarity : 0.004 0.075 12666 Dihedral : 4.993 126.593 9938 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 15.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 4.10 % Allowed : 21.08 % Favored : 74.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.09), residues: 9084 helix: 0.84 (0.07), residues: 5537 sheet: -0.46 (0.18), residues: 769 loop : -0.11 (0.12), residues: 2778 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP e 17 HIS 0.009 0.001 HIS A 164 PHE 0.050 0.002 PHE m 90 TYR 0.032 0.002 TYR e 75 ARG 0.012 0.001 ARG P 382 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2454 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 2135 time to evaluate : 6.085 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: A 41 GLU cc_start: 0.8417 (tt0) cc_final: 0.7973 (tt0) REVERT: A 206 VAL cc_start: 0.9385 (t) cc_final: 0.9127 (m) REVERT: A 224 ASN cc_start: 0.9344 (p0) cc_final: 0.9036 (p0) REVERT: A 306 MET cc_start: 0.8354 (mmm) cc_final: 0.7658 (mpp) REVERT: A 350 SER cc_start: 0.8630 (t) cc_final: 0.8392 (m) REVERT: A 411 SER cc_start: 0.8798 (t) cc_final: 0.8391 (p) REVERT: A 439 LEU cc_start: 0.8658 (mm) cc_final: 0.8359 (tp) REVERT: A 457 TYR cc_start: 0.8474 (m-80) cc_final: 0.8177 (m-10) REVERT: A 463 GLU cc_start: 0.8389 (tp30) cc_final: 0.8117 (tp30) REVERT: A 466 ASP cc_start: 0.8050 (OUTLIER) cc_final: 0.7700 (p0) REVERT: A 550 MET cc_start: 0.9189 (mmm) cc_final: 0.8576 (mmm) REVERT: A 573 HIS cc_start: 0.8694 (t-170) cc_final: 0.8216 (t-170) REVERT: A 574 MET cc_start: 0.9619 (mmt) cc_final: 0.9210 (mmm) REVERT: A 580 LYS cc_start: 0.8184 (pttp) cc_final: 0.7886 (pttp) REVERT: A 586 PHE cc_start: 0.8291 (m-80) cc_final: 0.7836 (m-80) REVERT: A 613 ARG cc_start: 0.8813 (ttp-110) cc_final: 0.8581 (mtm110) REVERT: B 30 THR cc_start: 0.9139 (m) cc_final: 0.8863 (p) REVERT: B 69 GLU cc_start: 0.8013 (tt0) cc_final: 0.7777 (tt0) REVERT: B 201 GLU cc_start: 0.8319 (tt0) cc_final: 0.7847 (tt0) REVERT: B 229 THR cc_start: 0.9527 (OUTLIER) cc_final: 0.9241 (p) REVERT: B 256 LYS cc_start: 0.8961 (pttt) cc_final: 0.8758 (ptpp) REVERT: B 293 GLU cc_start: 0.8002 (mt-10) cc_final: 0.7690 (mm-30) REVERT: B 314 ASN cc_start: 0.8179 (m-40) cc_final: 0.7793 (m110) REVERT: B 368 MET cc_start: 0.8446 (ttp) cc_final: 0.8220 (mmm) REVERT: B 405 SER cc_start: 0.8939 (m) cc_final: 0.8677 (p) REVERT: B 457 TYR cc_start: 0.8048 (m-80) cc_final: 0.7630 (m-80) REVERT: B 478 LYS cc_start: 0.9485 (mttt) cc_final: 0.9149 (mttt) REVERT: B 506 LYS cc_start: 0.9097 (mttt) cc_final: 0.8468 (ptmt) REVERT: B 511 VAL cc_start: 0.9694 (t) cc_final: 0.9305 (p) REVERT: B 513 LYS cc_start: 0.8689 (ttpp) cc_final: 0.8379 (ttpt) REVERT: B 517 ASP cc_start: 0.8040 (p0) cc_final: 0.7610 (p0) REVERT: B 535 TYR cc_start: 0.7910 (t80) cc_final: 0.7664 (t80) REVERT: B 540 MET cc_start: 0.8381 (mmm) cc_final: 0.7991 (mmm) REVERT: B 548 TYR cc_start: 0.9067 (t80) cc_final: 0.8510 (t80) REVERT: B 571 ARG cc_start: 0.9115 (ttp80) cc_final: 0.8833 (ttp80) REVERT: B 598 LYS cc_start: 0.9285 (ptpp) cc_final: 0.8706 (ptpp) REVERT: C 39 MET cc_start: 0.8306 (OUTLIER) cc_final: 0.7977 (ttt) REVERT: C 69 GLU cc_start: 0.8344 (tp30) cc_final: 0.7908 (tp30) REVERT: C 84 LYS cc_start: 0.8917 (mtpt) cc_final: 0.8592 (mtmm) REVERT: C 188 SER cc_start: 0.9073 (m) cc_final: 0.8647 (p) REVERT: C 189 ASP cc_start: 0.7567 (m-30) cc_final: 0.6976 (m-30) REVERT: C 206 VAL cc_start: 0.9168 (t) cc_final: 0.8839 (m) REVERT: C 254 CYS cc_start: 0.7857 (m) cc_final: 0.7110 (m) REVERT: C 270 ASP cc_start: 0.7934 (m-30) cc_final: 0.7670 (m-30) REVERT: C 286 GLU cc_start: 0.8854 (OUTLIER) cc_final: 0.8184 (tm-30) REVERT: C 368 MET cc_start: 0.8981 (mmp) cc_final: 0.8465 (mmm) REVERT: C 416 ASP cc_start: 0.8138 (t0) cc_final: 0.7187 (t0) REVERT: C 419 ASP cc_start: 0.8024 (m-30) cc_final: 0.7420 (m-30) REVERT: C 436 ASP cc_start: 0.8101 (t0) cc_final: 0.7493 (t0) REVERT: C 438 LYS cc_start: 0.8492 (mtmm) cc_final: 0.8128 (mtmm) REVERT: C 451 LEU cc_start: 0.8630 (tp) cc_final: 0.8316 (tp) REVERT: C 465 TYR cc_start: 0.8676 (m-80) cc_final: 0.8054 (m-80) REVERT: C 478 LYS cc_start: 0.8882 (mttt) cc_final: 0.8501 (tptt) REVERT: C 487 GLU cc_start: 0.9113 (tp30) cc_final: 0.8814 (pt0) REVERT: C 488 ASP cc_start: 0.9288 (m-30) cc_final: 0.8765 (m-30) REVERT: C 518 ASP cc_start: 0.8431 (m-30) cc_final: 0.8052 (m-30) REVERT: C 521 GLN cc_start: 0.8518 (OUTLIER) cc_final: 0.8058 (tp40) REVERT: C 523 ASN cc_start: 0.8642 (t0) cc_final: 0.8110 (t0) REVERT: C 528 TYR cc_start: 0.8228 (p90) cc_final: 0.7479 (p90) REVERT: C 530 ARG cc_start: 0.7990 (ttm110) cc_final: 0.7687 (ttp-110) REVERT: C 574 MET cc_start: 0.8659 (mtt) cc_final: 0.7776 (mmm) REVERT: C 580 LYS cc_start: 0.9246 (mmmt) cc_final: 0.9024 (mmtm) REVERT: C 591 LYS cc_start: 0.9346 (mttt) cc_final: 0.9052 (ptpp) REVERT: D 100 GLU cc_start: 0.6980 (mp0) cc_final: 0.6775 (mp0) REVERT: D 127 MET cc_start: 0.8298 (mtp) cc_final: 0.7690 (mpp) REVERT: D 161 GLN cc_start: 0.8910 (tp40) cc_final: 0.8646 (tp-100) REVERT: D 180 MET cc_start: 0.7742 (OUTLIER) cc_final: 0.7152 (mmm) REVERT: D 183 ILE cc_start: 0.8949 (mt) cc_final: 0.8494 (tt) REVERT: D 187 GLN cc_start: 0.8428 (OUTLIER) cc_final: 0.7934 (tt0) REVERT: D 249 GLU cc_start: 0.8347 (tm-30) cc_final: 0.7881 (tm-30) REVERT: D 270 GLU cc_start: 0.8236 (mt-10) cc_final: 0.7532 (mt-10) REVERT: D 284 PHE cc_start: 0.8895 (t80) cc_final: 0.8677 (t80) REVERT: D 290 GLU cc_start: 0.8385 (mm-30) cc_final: 0.8132 (mm-30) REVERT: D 336 GLU cc_start: 0.7281 (tp30) cc_final: 0.7004 (tp30) REVERT: D 342 GLU cc_start: 0.8010 (tp30) cc_final: 0.7545 (tp30) REVERT: D 374 GLU cc_start: 0.8912 (mp0) cc_final: 0.8600 (mp0) REVERT: D 402 MET cc_start: 0.8892 (tpt) cc_final: 0.8387 (tpp) REVERT: D 417 ASP cc_start: 0.9180 (m-30) cc_final: 0.8385 (t70) REVERT: D 436 LYS cc_start: 0.9680 (tmmt) cc_final: 0.9201 (tptt) REVERT: D 452 LEU cc_start: 0.8676 (tp) cc_final: 0.8327 (mt) REVERT: D 460 LYS cc_start: 0.9174 (tttt) cc_final: 0.8767 (tptp) REVERT: D 489 LYS cc_start: 0.9287 (tttt) cc_final: 0.8510 (tppt) REVERT: E 127 MET cc_start: 0.9248 (mmm) cc_final: 0.8814 (mmm) REVERT: E 146 LEU cc_start: 0.9448 (tp) cc_final: 0.9028 (tp) REVERT: E 148 GLU cc_start: 0.8358 (mm-30) cc_final: 0.7965 (tp30) REVERT: E 154 MET cc_start: 0.8170 (OUTLIER) cc_final: 0.7452 (mmm) REVERT: E 180 MET cc_start: 0.8476 (mmm) cc_final: 0.8113 (mmm) REVERT: E 197 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8546 (mp) REVERT: E 237 ASN cc_start: 0.7515 (p0) cc_final: 0.7274 (p0) REVERT: E 250 GLU cc_start: 0.8386 (mt-10) cc_final: 0.8092 (mt-10) REVERT: E 254 MET cc_start: 0.9085 (mmt) cc_final: 0.8885 (tpp) REVERT: E 300 MET cc_start: 0.8868 (mmm) cc_final: 0.8556 (mmm) REVERT: E 316 GLU cc_start: 0.7656 (mt-10) cc_final: 0.6993 (mt-10) REVERT: E 358 ASN cc_start: 0.8100 (t0) cc_final: 0.7718 (t0) REVERT: E 360 ASP cc_start: 0.8645 (OUTLIER) cc_final: 0.7784 (p0) REVERT: E 363 HIS cc_start: 0.8089 (t-90) cc_final: 0.7864 (t70) REVERT: E 374 GLU cc_start: 0.8458 (mp0) cc_final: 0.7819 (mp0) REVERT: E 380 ASP cc_start: 0.8510 (t0) cc_final: 0.8050 (t70) REVERT: E 382 GLN cc_start: 0.8719 (mm-40) cc_final: 0.8431 (mp10) REVERT: E 406 ILE cc_start: 0.8513 (mm) cc_final: 0.8204 (mm) REVERT: E 482 GLN cc_start: 0.9042 (tm-30) cc_final: 0.8370 (tm-30) REVERT: E 489 LYS cc_start: 0.8670 (tmtt) cc_final: 0.8318 (tptp) REVERT: F 128 LEU cc_start: 0.9029 (mt) cc_final: 0.8734 (mt) REVERT: F 201 GLU cc_start: 0.8540 (mp0) cc_final: 0.8336 (mt-10) REVERT: F 226 ASN cc_start: 0.7457 (OUTLIER) cc_final: 0.6182 (p0) REVERT: F 234 MET cc_start: 0.8281 (mpp) cc_final: 0.8072 (mpp) REVERT: F 238 MET cc_start: 0.7472 (tmm) cc_final: 0.7218 (tmm) REVERT: F 249 GLU cc_start: 0.8646 (mt-10) cc_final: 0.8189 (mp0) REVERT: F 270 GLU cc_start: 0.8590 (mt-10) cc_final: 0.8026 (mt-10) REVERT: F 294 LEU cc_start: 0.8666 (tp) cc_final: 0.8409 (tp) REVERT: F 316 GLU cc_start: 0.8691 (tp30) cc_final: 0.8446 (tp30) REVERT: F 327 MET cc_start: 0.8992 (ttt) cc_final: 0.8590 (ttm) REVERT: F 328 TYR cc_start: 0.8845 (t80) cc_final: 0.8574 (t80) REVERT: F 355 THR cc_start: 0.8689 (OUTLIER) cc_final: 0.8448 (p) REVERT: F 361 ILE cc_start: 0.8282 (tp) cc_final: 0.7825 (tt) REVERT: F 388 ILE cc_start: 0.8787 (mt) cc_final: 0.8342 (mm) REVERT: F 410 MET cc_start: 0.8180 (mpp) cc_final: 0.7900 (mpp) REVERT: F 425 CYS cc_start: 0.8401 (m) cc_final: 0.7945 (m) REVERT: F 450 LEU cc_start: 0.8915 (mt) cc_final: 0.8704 (mt) REVERT: F 493 LYS cc_start: 0.8530 (mttp) cc_final: 0.8173 (mptt) REVERT: G 16 GLN cc_start: 0.9273 (tp-100) cc_final: 0.9051 (tm-30) REVERT: G 51 LEU cc_start: 0.9450 (mt) cc_final: 0.8824 (tp) REVERT: G 127 LYS cc_start: 0.9536 (mmmt) cc_final: 0.9135 (mmtm) REVERT: G 143 TYR cc_start: 0.7216 (t80) cc_final: 0.6672 (t80) REVERT: G 295 ILE cc_start: 0.9523 (mt) cc_final: 0.9193 (tt) REVERT: G 312 LEU cc_start: 0.7461 (OUTLIER) cc_final: 0.7096 (pp) REVERT: H 16 GLN cc_start: 0.8312 (tt0) cc_final: 0.8077 (tt0) REVERT: H 31 ASN cc_start: 0.8712 (m-40) cc_final: 0.8305 (m-40) REVERT: H 50 LYS cc_start: 0.9313 (mttm) cc_final: 0.8987 (tppt) REVERT: H 53 GLU cc_start: 0.9199 (mt-10) cc_final: 0.8603 (mt-10) REVERT: H 121 LEU cc_start: 0.9120 (OUTLIER) cc_final: 0.8750 (mt) REVERT: H 155 PHE cc_start: 0.8101 (t80) cc_final: 0.7394 (t80) REVERT: H 178 PRO cc_start: 0.8646 (Cg_exo) cc_final: 0.8311 (Cg_endo) REVERT: H 202 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.8947 (mm) REVERT: H 207 GLU cc_start: 0.8786 (tp30) cc_final: 0.8453 (tp30) REVERT: H 210 LYS cc_start: 0.9331 (tttm) cc_final: 0.8872 (ttpp) REVERT: H 212 ILE cc_start: 0.8911 (OUTLIER) cc_final: 0.8692 (tt) REVERT: I 29 GLU cc_start: 0.9305 (tt0) cc_final: 0.8584 (tp30) REVERT: I 54 MET cc_start: 0.8923 (mmm) cc_final: 0.8552 (mmm) REVERT: I 70 ILE cc_start: 0.9438 (pt) cc_final: 0.9224 (pt) REVERT: I 73 SER cc_start: 0.9278 (t) cc_final: 0.9014 (p) REVERT: I 97 GLU cc_start: 0.8971 (mt-10) cc_final: 0.8680 (tm-30) REVERT: I 168 ASP cc_start: 0.7906 (t0) cc_final: 0.6745 (t0) REVERT: I 194 ASN cc_start: 0.9110 (t0) cc_final: 0.8523 (t0) REVERT: J 69 LYS cc_start: 0.9126 (mtmm) cc_final: 0.8702 (ptpp) REVERT: J 92 THR cc_start: 0.9050 (m) cc_final: 0.8732 (p) REVERT: J 93 ASP cc_start: 0.8706 (m-30) cc_final: 0.8184 (t0) REVERT: J 96 ASN cc_start: 0.9118 (m-40) cc_final: 0.8769 (m110) REVERT: J 97 GLU cc_start: 0.8412 (mm-30) cc_final: 0.7804 (mm-30) REVERT: J 125 TYR cc_start: 0.8784 (m-10) cc_final: 0.8104 (m-80) REVERT: J 126 GLN cc_start: 0.8884 (OUTLIER) cc_final: 0.8539 (tt0) REVERT: J 155 TYR cc_start: 0.9166 (t80) cc_final: 0.8699 (t80) REVERT: J 189 LYS cc_start: 0.8924 (mttt) cc_final: 0.8334 (mtpp) REVERT: J 206 GLN cc_start: 0.8801 (mt0) cc_final: 0.8428 (mt0) REVERT: K 67 GLN cc_start: 0.9312 (tp-100) cc_final: 0.8953 (tp-100) REVERT: K 72 MET cc_start: 0.9342 (tpp) cc_final: 0.8919 (mmm) REVERT: K 121 LEU cc_start: 0.9278 (tp) cc_final: 0.8994 (tp) REVERT: K 208 MET cc_start: 0.8935 (tpp) cc_final: 0.8400 (mmm) REVERT: L 27 GLU cc_start: 0.7866 (tt0) cc_final: 0.7506 (tt0) REVERT: L 31 ASN cc_start: 0.9198 (p0) cc_final: 0.8548 (p0) REVERT: L 47 GLU cc_start: 0.8512 (mt-10) cc_final: 0.8027 (mp0) REVERT: L 58 ARG cc_start: 0.8512 (ttp-170) cc_final: 0.8280 (ttp-170) REVERT: L 91 ILE cc_start: 0.8688 (mm) cc_final: 0.8373 (mp) REVERT: M 17 ARG cc_start: 0.9561 (ptp90) cc_final: 0.9360 (ptp-170) REVERT: M 26 ARG cc_start: 0.9425 (ptp-110) cc_final: 0.9182 (ptp-110) REVERT: M 47 TYR cc_start: 0.9095 (m-80) cc_final: 0.8846 (m-80) REVERT: M 51 ARG cc_start: 0.9174 (mtp85) cc_final: 0.8842 (mtp85) REVERT: M 75 LYS cc_start: 0.9232 (mtmt) cc_final: 0.8965 (pttt) REVERT: M 83 ILE cc_start: 0.8640 (pt) cc_final: 0.8173 (pt) REVERT: M 86 ASN cc_start: 0.9050 (m-40) cc_final: 0.8809 (p0) REVERT: M 93 ASP cc_start: 0.9211 (OUTLIER) cc_final: 0.8723 (p0) REVERT: M 107 ARG cc_start: 0.8211 (ttm110) cc_final: 0.7936 (tpp80) REVERT: M 112 GLU cc_start: 0.8400 (tt0) cc_final: 0.7855 (tt0) REVERT: N 82 THR cc_start: 0.9431 (m) cc_final: 0.9065 (p) REVERT: N 83 ILE cc_start: 0.9459 (mt) cc_final: 0.9040 (mt) REVERT: N 86 ASN cc_start: 0.9220 (m-40) cc_final: 0.8938 (m110) REVERT: O 81 MET cc_start: 0.9475 (mtp) cc_final: 0.9091 (mmm) REVERT: O 84 LEU cc_start: 0.9370 (mm) cc_final: 0.9090 (mm) REVERT: O 91 ASN cc_start: 0.8891 (m-40) cc_final: 0.8296 (m-40) REVERT: O 105 ASP cc_start: 0.8516 (t0) cc_final: 0.8095 (p0) REVERT: O 109 GLU cc_start: 0.8465 (tp30) cc_final: 0.8130 (tm-30) REVERT: P 96 MET cc_start: 0.9638 (mtp) cc_final: 0.9425 (mtm) REVERT: P 140 MET cc_start: 0.7469 (OUTLIER) cc_final: 0.7092 (ptt) REVERT: P 148 LEU cc_start: 0.9574 (OUTLIER) cc_final: 0.9280 (pp) REVERT: P 167 TRP cc_start: 0.9428 (t-100) cc_final: 0.9124 (t-100) REVERT: P 205 LEU cc_start: 0.9693 (tp) cc_final: 0.9117 (mt) REVERT: P 238 GLN cc_start: 0.9354 (pm20) cc_final: 0.8873 (pm20) REVERT: P 239 LEU cc_start: 0.9488 (mt) cc_final: 0.8816 (mt) REVERT: P 279 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8632 (tp30) REVERT: P 338 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9167 (mm) REVERT: P 342 LEU cc_start: 0.9368 (mp) cc_final: 0.9123 (pp) REVERT: P 388 TYR cc_start: 0.9086 (m-10) cc_final: 0.8785 (m-10) REVERT: P 440 HIS cc_start: 0.8818 (OUTLIER) cc_final: 0.8501 (t-90) REVERT: P 453 LEU cc_start: 0.9698 (tp) cc_final: 0.9365 (mm) REVERT: Q 28 TYR cc_start: 0.8289 (t80) cc_final: 0.7903 (t80) REVERT: Q 33 MET cc_start: 0.8572 (OUTLIER) cc_final: 0.8242 (tmm) REVERT: Q 44 LYS cc_start: 0.9420 (tppt) cc_final: 0.9180 (tppt) REVERT: Q 93 ARG cc_start: 0.8692 (mtp180) cc_final: 0.8347 (ttp80) REVERT: Q 101 PHE cc_start: 0.8385 (m-10) cc_final: 0.6449 (m-10) REVERT: Q 125 ASP cc_start: 0.8769 (m-30) cc_final: 0.7419 (t70) REVERT: Q 133 LEU cc_start: 0.9430 (mt) cc_final: 0.9119 (mt) REVERT: Q 246 LEU cc_start: 0.9108 (mt) cc_final: 0.8843 (pp) REVERT: R 32 CYS cc_start: 0.8909 (m) cc_final: 0.8535 (m) REVERT: R 55 TRP cc_start: 0.8414 (m100) cc_final: 0.7878 (m100) REVERT: R 60 TYR cc_start: 0.9169 (m-80) cc_final: 0.8465 (m-10) REVERT: R 61 ARG cc_start: 0.8223 (mmm-85) cc_final: 0.8020 (tpp80) REVERT: R 74 CYS cc_start: 0.7127 (m) cc_final: 0.6487 (m) REVERT: R 76 ASN cc_start: 0.8539 (p0) cc_final: 0.8006 (m110) REVERT: R 77 ASP cc_start: 0.8094 (t0) cc_final: 0.7846 (t0) REVERT: R 90 GLU cc_start: 0.8790 (mm-30) cc_final: 0.7738 (mm-30) REVERT: R 93 ARG cc_start: 0.8427 (mtp180) cc_final: 0.7996 (ttp80) REVERT: R 126 TYR cc_start: 0.5711 (t80) cc_final: 0.5195 (t80) REVERT: R 155 MET cc_start: 0.9214 (mtm) cc_final: 0.9005 (mtp) REVERT: R 161 MET cc_start: 0.9047 (mtm) cc_final: 0.8821 (mtt) REVERT: R 197 TYR cc_start: 0.8628 (t80) cc_final: 0.8307 (t80) REVERT: R 213 PHE cc_start: 0.8443 (m-80) cc_final: 0.8108 (m-80) REVERT: S 19 HIS cc_start: 0.8711 (m170) cc_final: 0.8486 (m170) REVERT: S 129 LYS cc_start: 0.9342 (mttp) cc_final: 0.8845 (mttt) REVERT: S 142 ASN cc_start: 0.8635 (t0) cc_final: 0.8417 (p0) REVERT: S 161 MET cc_start: 0.9344 (ttp) cc_final: 0.8927 (tmm) REVERT: S 162 GLN cc_start: 0.9553 (mm-40) cc_final: 0.8742 (tp40) REVERT: S 166 TYR cc_start: 0.9208 (m-80) cc_final: 0.8572 (m-80) REVERT: S 170 GLU cc_start: 0.8785 (tt0) cc_final: 0.8330 (tp30) REVERT: S 200 PHE cc_start: 0.9173 (t80) cc_final: 0.8865 (t80) REVERT: a 8 GLU cc_start: 0.7529 (mt-10) cc_final: 0.6878 (mt-10) REVERT: a 10 MET cc_start: 0.7498 (tpp) cc_final: 0.7197 (tpp) REVERT: a 16 PHE cc_start: 0.8137 (OUTLIER) cc_final: 0.7286 (m-80) REVERT: a 24 CYS cc_start: 0.9158 (m) cc_final: 0.8888 (t) REVERT: a 60 GLU cc_start: 0.8869 (pp20) cc_final: 0.7777 (pp20) REVERT: a 62 ASP cc_start: 0.8641 (t0) cc_final: 0.8106 (t70) REVERT: a 102 GLU cc_start: 0.9253 (mm-30) cc_final: 0.8951 (mm-30) REVERT: a 107 GLU cc_start: 0.9057 (mt-10) cc_final: 0.8735 (tm-30) REVERT: a 124 GLU cc_start: 0.8897 (mt-10) cc_final: 0.8589 (pt0) REVERT: a 269 GLN cc_start: 0.9277 (tt0) cc_final: 0.9060 (pt0) REVERT: a 270 MET cc_start: 0.8741 (mmt) cc_final: 0.8441 (mpp) REVERT: a 298 ARG cc_start: 0.9162 (mmm160) cc_final: 0.8891 (mmm160) REVERT: a 364 TYR cc_start: 0.8490 (t80) cc_final: 0.7760 (t80) REVERT: a 366 LYS cc_start: 0.8885 (OUTLIER) cc_final: 0.8495 (mttp) REVERT: a 422 TRP cc_start: 0.8747 (t60) cc_final: 0.8142 (t60) REVERT: a 423 MET cc_start: 0.9355 (mmm) cc_final: 0.8839 (mmm) REVERT: a 549 MET cc_start: 0.9236 (mmm) cc_final: 0.9017 (mmm) REVERT: a 570 TYR cc_start: 0.8242 (m-10) cc_final: 0.7922 (m-80) REVERT: a 580 MET cc_start: 0.8966 (mtp) cc_final: 0.8701 (mtp) REVERT: a 628 MET cc_start: 0.6861 (tpp) cc_final: 0.6561 (tpp) REVERT: a 759 MET cc_start: 0.6039 (mmp) cc_final: 0.4769 (ttp) REVERT: a 805 ARG cc_start: 0.7871 (ttt90) cc_final: 0.7298 (ttt90) REVERT: a 823 PHE cc_start: 0.7282 (t80) cc_final: 0.6865 (t80) REVERT: a 824 LEU cc_start: 0.8967 (mt) cc_final: 0.8754 (mt) REVERT: a 826 PHE cc_start: 0.7944 (t80) cc_final: 0.7333 (t80) REVERT: b 48 MET cc_start: 0.8924 (ttp) cc_final: 0.8196 (ttp) REVERT: b 98 GLU cc_start: 0.8457 (tp30) cc_final: 0.7919 (mm-30) REVERT: b 135 TYR cc_start: 0.7817 (m-80) cc_final: 0.7616 (m-80) REVERT: c 276 TRP cc_start: 0.8122 (m100) cc_final: 0.7557 (m100) REVERT: c 277 LYS cc_start: 0.8536 (mtpp) cc_final: 0.7780 (mtpt) REVERT: c 338 ARG cc_start: 0.8457 (ptp90) cc_final: 0.8248 (ptp90) REVERT: c 434 THR cc_start: 0.8720 (m) cc_final: 0.8302 (p) REVERT: d 48 HIS cc_start: 0.7704 (m90) cc_final: 0.7322 (m170) REVERT: d 114 THR cc_start: 0.9002 (m) cc_final: 0.8738 (p) REVERT: d 171 GLN cc_start: 0.8858 (tt0) cc_final: 0.8038 (tm-30) REVERT: d 191 GLU cc_start: 0.8051 (tm-30) cc_final: 0.7604 (tm-30) REVERT: d 241 PHE cc_start: 0.8793 (m-10) cc_final: 0.8561 (m-80) REVERT: d 262 GLU cc_start: 0.7808 (tm-30) cc_final: 0.7599 (tm-30) REVERT: d 263 GLN cc_start: 0.8340 (mt0) cc_final: 0.7720 (mt0) REVERT: d 334 GLU cc_start: 0.8221 (tt0) cc_final: 0.7983 (tt0) REVERT: d 347 TYR cc_start: 0.7668 (p90) cc_final: 0.7142 (p90) REVERT: e 17 TRP cc_start: 0.8652 (m100) cc_final: 0.8129 (m100) REVERT: e 27 PHE cc_start: 0.8768 (m-10) cc_final: 0.8513 (m-10) REVERT: e 50 LEU cc_start: 0.7637 (OUTLIER) cc_final: 0.7057 (tt) REVERT: e 63 LEU cc_start: 0.8786 (mm) cc_final: 0.8407 (tt) REVERT: f 67 TYR cc_start: 0.7008 (m-80) cc_final: 0.6396 (t80) REVERT: g 23 MET cc_start: 0.8554 (OUTLIER) cc_final: 0.7996 (tpp) REVERT: g 141 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8481 (mp) REVERT: i 37 SER cc_start: 0.8729 (m) cc_final: 0.8416 (p) REVERT: i 50 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7358 (mm-30) REVERT: i 90 PHE cc_start: 0.8698 (m-80) cc_final: 0.7559 (m-80) REVERT: j 17 MET cc_start: 0.8090 (OUTLIER) cc_final: 0.7721 (mtp) REVERT: j 44 MET cc_start: 0.8759 (ttp) cc_final: 0.8515 (ttp) REVERT: j 47 MET cc_start: 0.8271 (tpp) cc_final: 0.7771 (tpp) REVERT: k 54 LYS cc_start: 0.8654 (tptt) cc_final: 0.8149 (tptt) REVERT: k 126 ARG cc_start: 0.8389 (mtm110) cc_final: 0.8169 (ttm-80) REVERT: l 126 ARG cc_start: 0.7721 (ttt180) cc_final: 0.7432 (ttm-80) REVERT: m 78 ASN cc_start: 0.8401 (p0) cc_final: 0.7812 (p0) REVERT: m 85 THR cc_start: 0.8398 (p) cc_final: 0.8033 (t) REVERT: m 128 PHE cc_start: 0.8272 (t80) cc_final: 0.7988 (t80) REVERT: m 135 LEU cc_start: 0.9351 (mm) cc_final: 0.9112 (mm) REVERT: n 36 LYS cc_start: 0.8211 (tptt) cc_final: 0.7841 (tptt) REVERT: n 108 PHE cc_start: 0.8361 (t80) cc_final: 0.7874 (t80) REVERT: n 124 GLN cc_start: 0.8800 (tp-100) cc_final: 0.8439 (tp40) REVERT: n 155 LYS cc_start: 0.7532 (tptp) cc_final: 0.7079 (tptm) REVERT: o 17 MET cc_start: 0.8748 (mmm) cc_final: 0.8518 (mmp) REVERT: o 133 LEU cc_start: 0.9373 (OUTLIER) cc_final: 0.9126 (mm) REVERT: p 294 ASN cc_start: 0.8679 (t0) cc_final: 0.8278 (t0) outliers start: 319 outliers final: 226 residues processed: 2278 average time/residue: 0.7119 time to fit residues: 2781.9378 Evaluate side-chains 2281 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 2025 time to evaluate : 6.095 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 142 ARG Chi-restraints excluded: chain A residue 167 MET Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 466 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 481 GLU Chi-restraints excluded: chain A residue 545 ILE Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 262 SER Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 462 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 584 MET Chi-restraints excluded: chain C residue 18 PHE Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 266 TYR Chi-restraints excluded: chain C residue 286 GLU Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 400 ARG Chi-restraints excluded: chain C residue 504 THR Chi-restraints excluded: chain C residue 513 LYS Chi-restraints excluded: chain C residue 521 GLN Chi-restraints excluded: chain D residue 177 ILE Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 187 GLN Chi-restraints excluded: chain D residue 226 ASN Chi-restraints excluded: chain D residue 355 THR Chi-restraints excluded: chain D residue 449 LEU Chi-restraints excluded: chain D residue 495 ILE Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 85 GLN Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 154 MET Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 189 ILE Chi-restraints excluded: chain E residue 197 LEU Chi-restraints excluded: chain E residue 258 CYS Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 310 VAL Chi-restraints excluded: chain E residue 360 ASP Chi-restraints excluded: chain E residue 465 GLN Chi-restraints excluded: chain E residue 477 LEU Chi-restraints excluded: chain E residue 492 LEU Chi-restraints excluded: chain F residue 39 TYR Chi-restraints excluded: chain F residue 154 MET Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 207 CYS Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain F residue 237 ASN Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 355 THR Chi-restraints excluded: chain F residue 356 MET Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 452 LEU Chi-restraints excluded: chain F residue 469 GLU Chi-restraints excluded: chain F residue 491 MET Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain G residue 341 HIS Chi-restraints excluded: chain H residue 9 ILE Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 91 GLN Chi-restraints excluded: chain H residue 99 ASP Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 202 LEU Chi-restraints excluded: chain H residue 212 ILE Chi-restraints excluded: chain I residue 66 GLN Chi-restraints excluded: chain I residue 95 LEU Chi-restraints excluded: chain I residue 127 LEU Chi-restraints excluded: chain I residue 148 VAL Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 196 LEU Chi-restraints excluded: chain J residue 73 SER Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 126 GLN Chi-restraints excluded: chain J residue 192 VAL Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 95 LEU Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 127 LEU Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain L residue 14 GLU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 100 LEU Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 107 ARG Chi-restraints excluded: chain O residue 66 HIS Chi-restraints excluded: chain O residue 106 ILE Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 140 MET Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 200 CYS Chi-restraints excluded: chain P residue 338 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 440 HIS Chi-restraints excluded: chain Q residue 33 MET Chi-restraints excluded: chain Q residue 132 GLN Chi-restraints excluded: chain Q residue 175 ILE Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain R residue 14 THR Chi-restraints excluded: chain R residue 46 ARG Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 188 MET Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 91 LEU Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain a residue 16 PHE Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 183 PHE Chi-restraints excluded: chain a residue 191 CYS Chi-restraints excluded: chain a residue 306 THR Chi-restraints excluded: chain a residue 307 LEU Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 320 ILE Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 357 THR Chi-restraints excluded: chain a residue 366 LYS Chi-restraints excluded: chain a residue 525 ILE Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 730 LEU Chi-restraints excluded: chain a residue 734 SER Chi-restraints excluded: chain a residue 755 VAL Chi-restraints excluded: chain a residue 809 VAL Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 20 ILE Chi-restraints excluded: chain b residue 39 TRP Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 89 LYS Chi-restraints excluded: chain b residue 93 SER Chi-restraints excluded: chain b residue 105 ILE Chi-restraints excluded: chain b residue 119 SER Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 122 ASP Chi-restraints excluded: chain b residue 126 ILE Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 193 VAL Chi-restraints excluded: chain c residue 274 ASP Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 373 LYS Chi-restraints excluded: chain c residue 380 THR Chi-restraints excluded: chain c residue 381 ASN Chi-restraints excluded: chain c residue 382 VAL Chi-restraints excluded: chain c residue 442 SER Chi-restraints excluded: chain c residue 450 ASP Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain d residue 109 VAL Chi-restraints excluded: chain d residue 110 ILE Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 198 THR Chi-restraints excluded: chain d residue 244 CYS Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 72 THR Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain g residue 23 MET Chi-restraints excluded: chain g residue 97 LEU Chi-restraints excluded: chain g residue 102 SER Chi-restraints excluded: chain g residue 141 LEU Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 39 THR Chi-restraints excluded: chain h residue 74 VAL Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 133 LEU Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain h residue 141 LEU Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 45 SER Chi-restraints excluded: chain i residue 115 ASP Chi-restraints excluded: chain i residue 134 ILE Chi-restraints excluded: chain i residue 148 VAL Chi-restraints excluded: chain j residue 17 MET Chi-restraints excluded: chain j residue 20 SER Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 82 ASP Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 121 THR Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 112 ILE Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain k residue 154 THR Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 55 SER Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 98 SER Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 143 LEU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 23 MET Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 67 ILE Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain m residue 155 LYS Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 20 SER Chi-restraints excluded: chain n residue 45 SER Chi-restraints excluded: chain n residue 87 TYR Chi-restraints excluded: chain n residue 112 ILE Chi-restraints excluded: chain n residue 113 VAL Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain o residue 21 SER Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 67 ILE Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain o residue 132 ILE Chi-restraints excluded: chain o residue 133 LEU Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 846 optimal weight: 0.0470 chunk 98 optimal weight: 5.9990 chunk 499 optimal weight: 9.9990 chunk 640 optimal weight: 4.9990 chunk 496 optimal weight: 4.9990 chunk 738 optimal weight: 2.9990 chunk 490 optimal weight: 7.9990 chunk 874 optimal weight: 0.5980 chunk 547 optimal weight: 20.0000 chunk 532 optimal weight: 8.9990 chunk 403 optimal weight: 0.8980 overall best weight: 1.9082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 543 ASN ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 46 GLN ** H 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 66 GLN ** I 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 78 GLN ** L 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 90 GLN ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 225 ASN P 324 GLN ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 121 ASN a 136 GLN ** a 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 735 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 78 ASN k 123 GLN ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7937 moved from start: 0.5645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.106 73259 Z= 0.340 Angle : 0.737 18.478 98986 Z= 0.375 Chirality : 0.045 0.358 11234 Planarity : 0.005 0.064 12666 Dihedral : 5.025 127.487 9938 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 17.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 4.42 % Allowed : 21.92 % Favored : 73.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.09), residues: 9084 helix: 0.72 (0.07), residues: 5539 sheet: -0.62 (0.18), residues: 780 loop : -0.17 (0.12), residues: 2765 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP C 567 HIS 0.011 0.001 HIS A 164 PHE 0.056 0.002 PHE e 13 TYR 0.038 0.002 TYR l 87 ARG 0.019 0.001 ARG H 136 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2423 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 2079 time to evaluate : 6.263 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: A 206 VAL cc_start: 0.9409 (t) cc_final: 0.9157 (m) REVERT: A 224 ASN cc_start: 0.9364 (p0) cc_final: 0.9009 (p0) REVERT: A 265 LYS cc_start: 0.8110 (ptmt) cc_final: 0.7789 (ptpp) REVERT: A 350 SER cc_start: 0.8830 (t) cc_final: 0.8622 (m) REVERT: A 371 ASP cc_start: 0.8425 (p0) cc_final: 0.8136 (p0) REVERT: A 411 SER cc_start: 0.8951 (t) cc_final: 0.8448 (p) REVERT: A 439 LEU cc_start: 0.8666 (mm) cc_final: 0.8341 (tp) REVERT: A 457 TYR cc_start: 0.8676 (m-80) cc_final: 0.8385 (m-10) REVERT: A 463 GLU cc_start: 0.8451 (tp30) cc_final: 0.8195 (tp30) REVERT: A 466 ASP cc_start: 0.8106 (OUTLIER) cc_final: 0.7723 (p0) REVERT: A 550 MET cc_start: 0.9190 (mmm) cc_final: 0.8577 (mmm) REVERT: A 574 MET cc_start: 0.9605 (mmt) cc_final: 0.9241 (mmm) REVERT: A 586 PHE cc_start: 0.8374 (m-80) cc_final: 0.7979 (m-80) REVERT: A 598 LYS cc_start: 0.8369 (mptt) cc_final: 0.8068 (mmtt) REVERT: B 30 THR cc_start: 0.9204 (m) cc_final: 0.8862 (p) REVERT: B 69 GLU cc_start: 0.8075 (tt0) cc_final: 0.7828 (tt0) REVERT: B 201 GLU cc_start: 0.8366 (tt0) cc_final: 0.7882 (tt0) REVERT: B 229 THR cc_start: 0.9487 (OUTLIER) cc_final: 0.9117 (p) REVERT: B 293 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7722 (mm-30) REVERT: B 318 MET cc_start: 0.8808 (mmm) cc_final: 0.8563 (mmm) REVERT: B 387 GLU cc_start: 0.8447 (mm-30) cc_final: 0.7304 (tp30) REVERT: B 457 TYR cc_start: 0.8183 (m-80) cc_final: 0.7687 (m-80) REVERT: B 478 LYS cc_start: 0.9495 (mttt) cc_final: 0.9197 (mttt) REVERT: B 506 LYS cc_start: 0.9109 (mttt) cc_final: 0.8497 (ptmt) REVERT: B 511 VAL cc_start: 0.9648 (t) cc_final: 0.9345 (m) REVERT: B 518 ASP cc_start: 0.7928 (m-30) cc_final: 0.7452 (m-30) REVERT: B 535 TYR cc_start: 0.7996 (t80) cc_final: 0.7712 (t80) REVERT: B 540 MET cc_start: 0.8356 (mmm) cc_final: 0.7711 (mmm) REVERT: B 548 TYR cc_start: 0.9075 (t80) cc_final: 0.8459 (t80) REVERT: B 582 SER cc_start: 0.8836 (m) cc_final: 0.8518 (p) REVERT: B 584 MET cc_start: 0.8730 (OUTLIER) cc_final: 0.7915 (ptp) REVERT: B 598 LYS cc_start: 0.9299 (ptpp) cc_final: 0.8699 (ptpp) REVERT: B 610 ASN cc_start: 0.9679 (m-40) cc_final: 0.9461 (m-40) REVERT: C 39 MET cc_start: 0.8355 (OUTLIER) cc_final: 0.8073 (ttt) REVERT: C 69 GLU cc_start: 0.8354 (tp30) cc_final: 0.7940 (tp30) REVERT: C 84 LYS cc_start: 0.8940 (mtpt) cc_final: 0.8634 (mtmm) REVERT: C 188 SER cc_start: 0.9181 (m) cc_final: 0.8745 (p) REVERT: C 189 ASP cc_start: 0.7606 (m-30) cc_final: 0.7028 (m-30) REVERT: C 206 VAL cc_start: 0.9133 (t) cc_final: 0.8808 (m) REVERT: C 254 CYS cc_start: 0.7876 (m) cc_final: 0.7060 (m) REVERT: C 270 ASP cc_start: 0.7870 (m-30) cc_final: 0.7302 (m-30) REVERT: C 286 GLU cc_start: 0.8822 (OUTLIER) cc_final: 0.8206 (tm-30) REVERT: C 368 MET cc_start: 0.9031 (mmp) cc_final: 0.8547 (mmm) REVERT: C 419 ASP cc_start: 0.8128 (m-30) cc_final: 0.7541 (m-30) REVERT: C 436 ASP cc_start: 0.8007 (t0) cc_final: 0.7413 (t0) REVERT: C 438 LYS cc_start: 0.8532 (mtmm) cc_final: 0.8147 (mtmm) REVERT: C 458 MET cc_start: 0.7852 (OUTLIER) cc_final: 0.7540 (mmm) REVERT: C 465 TYR cc_start: 0.8782 (m-80) cc_final: 0.8260 (m-80) REVERT: C 478 LYS cc_start: 0.8914 (mttt) cc_final: 0.8543 (tptt) REVERT: C 488 ASP cc_start: 0.9284 (m-30) cc_final: 0.8939 (m-30) REVERT: C 510 GLU cc_start: 0.8834 (mt-10) cc_final: 0.8518 (mt-10) REVERT: C 521 GLN cc_start: 0.8629 (OUTLIER) cc_final: 0.8092 (tp40) REVERT: C 523 ASN cc_start: 0.8718 (t0) cc_final: 0.8233 (t0) REVERT: C 528 TYR cc_start: 0.8184 (p90) cc_final: 0.7463 (p90) REVERT: C 530 ARG cc_start: 0.8082 (ttm110) cc_final: 0.7747 (ttp-110) REVERT: C 540 MET cc_start: 0.8178 (mmt) cc_final: 0.7658 (mmm) REVERT: C 574 MET cc_start: 0.8295 (mtt) cc_final: 0.7388 (mmm) REVERT: D 119 LEU cc_start: 0.9220 (tp) cc_final: 0.8972 (tt) REVERT: D 127 MET cc_start: 0.8384 (mtp) cc_final: 0.8052 (mtp) REVERT: D 183 ILE cc_start: 0.8972 (mt) cc_final: 0.8745 (mm) REVERT: D 187 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.8137 (tt0) REVERT: D 227 PHE cc_start: 0.8441 (m-80) cc_final: 0.8223 (m-80) REVERT: D 249 GLU cc_start: 0.8344 (tm-30) cc_final: 0.7772 (tm-30) REVERT: D 290 GLU cc_start: 0.8402 (mm-30) cc_final: 0.8138 (mm-30) REVERT: D 327 MET cc_start: 0.8443 (OUTLIER) cc_final: 0.8036 (ttm) REVERT: D 336 GLU cc_start: 0.7398 (tp30) cc_final: 0.6997 (tp30) REVERT: D 342 GLU cc_start: 0.8066 (tp30) cc_final: 0.7713 (tp30) REVERT: D 354 LEU cc_start: 0.9083 (tt) cc_final: 0.8778 (tp) REVERT: D 374 GLU cc_start: 0.8970 (mp0) cc_final: 0.8600 (mp0) REVERT: D 400 ARG cc_start: 0.8793 (mmt-90) cc_final: 0.8415 (mmt90) REVERT: D 402 MET cc_start: 0.8922 (tpt) cc_final: 0.8450 (tpp) REVERT: D 417 ASP cc_start: 0.9199 (m-30) cc_final: 0.8565 (t70) REVERT: D 452 LEU cc_start: 0.8695 (tp) cc_final: 0.8419 (tp) REVERT: D 460 LYS cc_start: 0.9226 (tttt) cc_final: 0.8734 (tptp) REVERT: D 489 LYS cc_start: 0.9365 (tttt) cc_final: 0.8547 (tppt) REVERT: E 127 MET cc_start: 0.9343 (mmm) cc_final: 0.8891 (mmm) REVERT: E 146 LEU cc_start: 0.9488 (tp) cc_final: 0.9079 (tp) REVERT: E 148 GLU cc_start: 0.8394 (mm-30) cc_final: 0.8026 (tp30) REVERT: E 154 MET cc_start: 0.8197 (OUTLIER) cc_final: 0.7382 (mmm) REVERT: E 237 ASN cc_start: 0.7733 (p0) cc_final: 0.7513 (p0) REVERT: E 250 GLU cc_start: 0.8534 (mt-10) cc_final: 0.8263 (mt-10) REVERT: E 300 MET cc_start: 0.8953 (mmm) cc_final: 0.8675 (mmm) REVERT: E 360 ASP cc_start: 0.8678 (OUTLIER) cc_final: 0.7811 (p0) REVERT: E 380 ASP cc_start: 0.8527 (t0) cc_final: 0.8135 (t70) REVERT: E 382 GLN cc_start: 0.8838 (mm-40) cc_final: 0.8420 (mp10) REVERT: E 383 LEU cc_start: 0.8981 (mm) cc_final: 0.8372 (mt) REVERT: E 406 ILE cc_start: 0.8709 (mm) cc_final: 0.8303 (mm) REVERT: E 453 GLU cc_start: 0.8763 (tp30) cc_final: 0.8473 (tp30) REVERT: E 482 GLN cc_start: 0.9116 (tm-30) cc_final: 0.8459 (tm-30) REVERT: F 39 TYR cc_start: 0.7548 (OUTLIER) cc_final: 0.6855 (p90) REVERT: F 128 LEU cc_start: 0.9008 (mt) cc_final: 0.8737 (mt) REVERT: F 175 SER cc_start: 0.8616 (m) cc_final: 0.8148 (m) REVERT: F 226 ASN cc_start: 0.7369 (OUTLIER) cc_final: 0.6236 (p0) REVERT: F 234 MET cc_start: 0.8330 (mpp) cc_final: 0.8126 (mpp) REVERT: F 238 MET cc_start: 0.7572 (tmm) cc_final: 0.7279 (tmm) REVERT: F 249 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8160 (mp0) REVERT: F 316 GLU cc_start: 0.8709 (tp30) cc_final: 0.8472 (tp30) REVERT: F 327 MET cc_start: 0.9026 (ttt) cc_final: 0.8624 (ttm) REVERT: F 328 TYR cc_start: 0.8940 (t80) cc_final: 0.8664 (t80) REVERT: F 355 THR cc_start: 0.8819 (OUTLIER) cc_final: 0.8581 (p) REVERT: F 361 ILE cc_start: 0.8389 (tp) cc_final: 0.8094 (tt) REVERT: F 388 ILE cc_start: 0.8843 (mt) cc_final: 0.8414 (mm) REVERT: F 410 MET cc_start: 0.8174 (mpp) cc_final: 0.7870 (mpp) REVERT: F 425 CYS cc_start: 0.8356 (m) cc_final: 0.7956 (m) REVERT: F 450 LEU cc_start: 0.8860 (mt) cc_final: 0.8625 (mt) REVERT: F 493 LYS cc_start: 0.8621 (mttp) cc_final: 0.8266 (mptt) REVERT: G 54 LEU cc_start: 0.9388 (mm) cc_final: 0.9187 (mp) REVERT: G 76 MET cc_start: 0.9029 (tpp) cc_final: 0.8389 (tpt) REVERT: G 127 LYS cc_start: 0.9537 (mmmt) cc_final: 0.9124 (mmtm) REVERT: G 143 TYR cc_start: 0.7357 (t80) cc_final: 0.6829 (t80) REVERT: G 294 TRP cc_start: 0.8891 (t60) cc_final: 0.8662 (t60) REVERT: G 295 ILE cc_start: 0.9555 (mt) cc_final: 0.9262 (tt) REVERT: G 312 LEU cc_start: 0.7534 (OUTLIER) cc_final: 0.7198 (pp) REVERT: H 31 ASN cc_start: 0.8697 (m-40) cc_final: 0.8297 (m-40) REVERT: H 50 LYS cc_start: 0.9316 (mttm) cc_final: 0.8958 (tppt) REVERT: H 53 GLU cc_start: 0.9201 (mt-10) cc_final: 0.8657 (mt-10) REVERT: H 121 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8466 (mt) REVERT: H 155 PHE cc_start: 0.8144 (t80) cc_final: 0.7541 (t80) REVERT: H 178 PRO cc_start: 0.8675 (Cg_exo) cc_final: 0.8339 (Cg_endo) REVERT: H 181 GLU cc_start: 0.8779 (tp30) cc_final: 0.8524 (tp30) REVERT: H 202 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.9016 (mm) REVERT: H 207 GLU cc_start: 0.8887 (tp30) cc_final: 0.8524 (tp30) REVERT: H 210 LYS cc_start: 0.9346 (tttm) cc_final: 0.9060 (ttpp) REVERT: H 212 ILE cc_start: 0.8885 (OUTLIER) cc_final: 0.8633 (tt) REVERT: I 29 GLU cc_start: 0.9347 (tt0) cc_final: 0.8766 (tp30) REVERT: I 73 SER cc_start: 0.9324 (t) cc_final: 0.9085 (p) REVERT: I 97 GLU cc_start: 0.9040 (mt-10) cc_final: 0.8698 (tm-30) REVERT: I 168 ASP cc_start: 0.7821 (t0) cc_final: 0.6414 (t0) REVERT: I 194 ASN cc_start: 0.9118 (t0) cc_final: 0.8408 (t0) REVERT: J 38 PHE cc_start: 0.9169 (OUTLIER) cc_final: 0.8692 (m-80) REVERT: J 69 LYS cc_start: 0.9159 (mtmm) cc_final: 0.8759 (ptpt) REVERT: J 89 ASP cc_start: 0.8741 (m-30) cc_final: 0.8308 (p0) REVERT: J 92 THR cc_start: 0.9090 (m) cc_final: 0.8726 (p) REVERT: J 93 ASP cc_start: 0.8726 (m-30) cc_final: 0.8422 (t0) REVERT: J 96 ASN cc_start: 0.9169 (m-40) cc_final: 0.8736 (m110) REVERT: J 125 TYR cc_start: 0.8797 (m-10) cc_final: 0.8151 (m-80) REVERT: J 126 GLN cc_start: 0.8899 (OUTLIER) cc_final: 0.8539 (tt0) REVERT: J 129 GLU cc_start: 0.8253 (mm-30) cc_final: 0.7875 (mm-30) REVERT: J 155 TYR cc_start: 0.9203 (t80) cc_final: 0.8724 (t80) REVERT: J 187 ASP cc_start: 0.8748 (t0) cc_final: 0.8469 (t0) REVERT: J 189 LYS cc_start: 0.8797 (mttt) cc_final: 0.8368 (mtpp) REVERT: J 206 GLN cc_start: 0.8797 (mt0) cc_final: 0.8396 (mt0) REVERT: K 67 GLN cc_start: 0.9255 (tp-100) cc_final: 0.8896 (tp-100) REVERT: K 112 TYR cc_start: 0.7836 (t80) cc_final: 0.7630 (t80) REVERT: K 121 LEU cc_start: 0.9289 (tp) cc_final: 0.8982 (tp) REVERT: K 194 ASN cc_start: 0.8069 (m-40) cc_final: 0.7863 (m-40) REVERT: K 208 MET cc_start: 0.8956 (tpp) cc_final: 0.8546 (tpp) REVERT: L 31 ASN cc_start: 0.8912 (p0) cc_final: 0.8483 (p0) REVERT: L 33 HIS cc_start: 0.7969 (m170) cc_final: 0.7527 (m170) REVERT: L 47 GLU cc_start: 0.8547 (mt-10) cc_final: 0.7985 (mp0) REVERT: L 58 ARG cc_start: 0.8521 (ttp-170) cc_final: 0.8226 (ttp-170) REVERT: L 91 ILE cc_start: 0.8668 (mm) cc_final: 0.8295 (mp) REVERT: M 10 GLN cc_start: 0.9262 (pt0) cc_final: 0.9050 (pt0) REVERT: M 17 ARG cc_start: 0.9544 (ptp90) cc_final: 0.9174 (ptp-170) REVERT: M 26 ARG cc_start: 0.9441 (ptp-110) cc_final: 0.9219 (ptp-110) REVERT: M 47 TYR cc_start: 0.9251 (m-80) cc_final: 0.8907 (m-10) REVERT: M 74 GLU cc_start: 0.9130 (OUTLIER) cc_final: 0.8804 (pt0) REVERT: M 75 LYS cc_start: 0.9289 (mtmt) cc_final: 0.9083 (pttt) REVERT: M 83 ILE cc_start: 0.8675 (OUTLIER) cc_final: 0.8296 (pt) REVERT: M 86 ASN cc_start: 0.9075 (m-40) cc_final: 0.8827 (p0) REVERT: M 93 ASP cc_start: 0.9156 (p0) cc_final: 0.8643 (p0) REVERT: M 107 ARG cc_start: 0.8230 (ttm110) cc_final: 0.7941 (tpp80) REVERT: M 112 GLU cc_start: 0.8422 (tt0) cc_final: 0.7988 (tt0) REVERT: N 82 THR cc_start: 0.9460 (m) cc_final: 0.9151 (p) REVERT: N 83 ILE cc_start: 0.9454 (mt) cc_final: 0.9064 (mt) REVERT: N 86 ASN cc_start: 0.9241 (m-40) cc_final: 0.8962 (m110) REVERT: O 81 MET cc_start: 0.9485 (mtp) cc_final: 0.9121 (mmm) REVERT: O 84 LEU cc_start: 0.9450 (mm) cc_final: 0.9107 (mm) REVERT: O 91 ASN cc_start: 0.8919 (m-40) cc_final: 0.8243 (m-40) REVERT: O 102 PHE cc_start: 0.8096 (t80) cc_final: 0.7368 (t80) REVERT: O 105 ASP cc_start: 0.8574 (t0) cc_final: 0.8077 (p0) REVERT: O 109 GLU cc_start: 0.8536 (tp30) cc_final: 0.8195 (tm-30) REVERT: P 33 TRP cc_start: 0.5338 (m100) cc_final: 0.4003 (m100) REVERT: P 45 GLU cc_start: 0.9467 (mp0) cc_final: 0.9160 (tp30) REVERT: P 77 PHE cc_start: 0.8865 (m-80) cc_final: 0.8480 (m-80) REVERT: P 140 MET cc_start: 0.7480 (OUTLIER) cc_final: 0.7152 (ptt) REVERT: P 148 LEU cc_start: 0.9581 (mt) cc_final: 0.9335 (mm) REVERT: P 167 TRP cc_start: 0.9446 (t-100) cc_final: 0.9165 (t-100) REVERT: P 228 MET cc_start: 0.9079 (mpp) cc_final: 0.8629 (mtp) REVERT: P 239 LEU cc_start: 0.9465 (mt) cc_final: 0.9257 (mt) REVERT: P 279 GLU cc_start: 0.9035 (mm-30) cc_final: 0.8629 (tp30) REVERT: P 338 LEU cc_start: 0.9400 (OUTLIER) cc_final: 0.9156 (mm) REVERT: P 342 LEU cc_start: 0.9376 (mp) cc_final: 0.9144 (pp) REVERT: P 388 TYR cc_start: 0.9082 (m-10) cc_final: 0.8792 (m-10) REVERT: P 440 HIS cc_start: 0.8809 (OUTLIER) cc_final: 0.8573 (t-90) REVERT: P 453 LEU cc_start: 0.9699 (tp) cc_final: 0.9386 (mm) REVERT: Q 28 TYR cc_start: 0.8348 (t80) cc_final: 0.8085 (t80) REVERT: Q 32 CYS cc_start: 0.8974 (m) cc_final: 0.8708 (p) REVERT: Q 44 LYS cc_start: 0.9431 (tppt) cc_final: 0.9201 (tppt) REVERT: Q 60 TYR cc_start: 0.8830 (m-80) cc_final: 0.8394 (m-80) REVERT: Q 61 ARG cc_start: 0.8245 (mmp80) cc_final: 0.7912 (mmp80) REVERT: Q 125 ASP cc_start: 0.8714 (m-30) cc_final: 0.7124 (t70) REVERT: Q 129 LYS cc_start: 0.9086 (mttt) cc_final: 0.8276 (mtmm) REVERT: Q 133 LEU cc_start: 0.9446 (mt) cc_final: 0.9132 (mt) REVERT: Q 151 PHE cc_start: 0.9006 (m-10) cc_final: 0.8183 (m-80) REVERT: Q 157 SER cc_start: 0.9451 (t) cc_final: 0.9206 (m) REVERT: Q 246 LEU cc_start: 0.9198 (mt) cc_final: 0.8955 (pp) REVERT: R 32 CYS cc_start: 0.8889 (m) cc_final: 0.8583 (m) REVERT: R 42 LEU cc_start: 0.9203 (mp) cc_final: 0.8952 (mp) REVERT: R 55 TRP cc_start: 0.8365 (m100) cc_final: 0.7811 (m100) REVERT: R 60 TYR cc_start: 0.9166 (m-80) cc_final: 0.8520 (m-10) REVERT: R 76 ASN cc_start: 0.8636 (p0) cc_final: 0.8060 (m110) REVERT: R 77 ASP cc_start: 0.8141 (t0) cc_final: 0.7875 (t0) REVERT: R 90 GLU cc_start: 0.8756 (mm-30) cc_final: 0.7971 (mm-30) REVERT: R 93 ARG cc_start: 0.8386 (mtp180) cc_final: 0.8049 (ttp80) REVERT: R 161 MET cc_start: 0.9040 (mtm) cc_final: 0.8787 (mtt) REVERT: R 197 TYR cc_start: 0.8662 (t80) cc_final: 0.8343 (t80) REVERT: R 229 MET cc_start: 0.8745 (mmp) cc_final: 0.8498 (mmp) REVERT: S 61 ARG cc_start: 0.8614 (ttm110) cc_final: 0.8361 (ttp-110) REVERT: S 129 LYS cc_start: 0.9353 (mttp) cc_final: 0.8819 (mttt) REVERT: S 142 ASN cc_start: 0.8641 (t0) cc_final: 0.8318 (p0) REVERT: S 155 MET cc_start: 0.9124 (mtt) cc_final: 0.8341 (mmm) REVERT: S 161 MET cc_start: 0.9346 (ttp) cc_final: 0.8930 (tmm) REVERT: S 162 GLN cc_start: 0.9530 (mm-40) cc_final: 0.8469 (tp40) REVERT: S 166 TYR cc_start: 0.9240 (m-80) cc_final: 0.8420 (m-80) REVERT: S 170 GLU cc_start: 0.8747 (tt0) cc_final: 0.8354 (tp30) REVERT: S 200 PHE cc_start: 0.9091 (t80) cc_final: 0.8676 (t80) REVERT: a 8 GLU cc_start: 0.7529 (mt-10) cc_final: 0.7130 (mt-10) REVERT: a 10 MET cc_start: 0.7628 (tpp) cc_final: 0.7341 (tpp) REVERT: a 16 PHE cc_start: 0.8232 (OUTLIER) cc_final: 0.7338 (m-80) REVERT: a 24 CYS cc_start: 0.9168 (m) cc_final: 0.8889 (t) REVERT: a 30 GLU cc_start: 0.7043 (mm-30) cc_final: 0.5978 (tp30) REVERT: a 58 CYS cc_start: 0.9297 (m) cc_final: 0.9030 (p) REVERT: a 62 ASP cc_start: 0.8643 (t0) cc_final: 0.8158 (t70) REVERT: a 102 GLU cc_start: 0.9274 (mm-30) cc_final: 0.8992 (mm-30) REVERT: a 107 GLU cc_start: 0.9081 (mt-10) cc_final: 0.8691 (tm-30) REVERT: a 124 GLU cc_start: 0.8906 (mt-10) cc_final: 0.8658 (mp0) REVERT: a 298 ARG cc_start: 0.9195 (mmm160) cc_final: 0.8871 (mmm160) REVERT: a 322 GLU cc_start: 0.7101 (mt-10) cc_final: 0.6886 (mp0) REVERT: a 364 TYR cc_start: 0.8421 (t80) cc_final: 0.7802 (t80) REVERT: a 422 TRP cc_start: 0.8703 (t60) cc_final: 0.8067 (t60) REVERT: a 423 MET cc_start: 0.9386 (mmm) cc_final: 0.8877 (mmm) REVERT: a 538 MET cc_start: 0.8013 (mmm) cc_final: 0.7638 (tpp) REVERT: a 570 TYR cc_start: 0.8273 (m-10) cc_final: 0.8000 (m-80) REVERT: a 805 ARG cc_start: 0.8093 (ttt90) cc_final: 0.7336 (ttt90) REVERT: a 823 PHE cc_start: 0.7367 (t80) cc_final: 0.6946 (t80) REVERT: a 824 LEU cc_start: 0.9016 (mt) cc_final: 0.8801 (mt) REVERT: a 826 PHE cc_start: 0.8109 (t80) cc_final: 0.7627 (t80) REVERT: b 19 MET cc_start: 0.7549 (mtp) cc_final: 0.7139 (mtp) REVERT: b 48 MET cc_start: 0.9005 (ttp) cc_final: 0.8387 (ttp) REVERT: b 175 LYS cc_start: 0.9085 (mtmt) cc_final: 0.8850 (mttt) REVERT: c 275 GLU cc_start: 0.8367 (tm-30) cc_final: 0.8143 (tm-30) REVERT: c 277 LYS cc_start: 0.8448 (mtpp) cc_final: 0.7932 (mtpt) REVERT: c 434 THR cc_start: 0.8984 (m) cc_final: 0.8394 (p) REVERT: c 447 ASP cc_start: 0.8326 (p0) cc_final: 0.7991 (p0) REVERT: c 448 ARG cc_start: 0.7432 (mtp85) cc_final: 0.6348 (mtt180) REVERT: d 48 HIS cc_start: 0.7748 (m90) cc_final: 0.7339 (m170) REVERT: d 86 ARG cc_start: 0.8741 (tpt90) cc_final: 0.7295 (tpt90) REVERT: d 119 GLN cc_start: 0.8373 (mp10) cc_final: 0.8069 (mp10) REVERT: d 171 GLN cc_start: 0.8862 (tt0) cc_final: 0.8085 (tm-30) REVERT: d 191 GLU cc_start: 0.8146 (tm-30) cc_final: 0.7649 (tm-30) REVERT: d 241 PHE cc_start: 0.8977 (m-10) cc_final: 0.8568 (m-80) REVERT: d 263 GLN cc_start: 0.8339 (mt0) cc_final: 0.7561 (mt0) REVERT: d 334 GLU cc_start: 0.8290 (tt0) cc_final: 0.8039 (tt0) REVERT: d 340 HIS cc_start: 0.7958 (t-90) cc_final: 0.7441 (t-170) REVERT: d 343 LYS cc_start: 0.8926 (mtpp) cc_final: 0.8709 (mtpp) REVERT: e 50 LEU cc_start: 0.7704 (OUTLIER) cc_final: 0.7183 (tt) REVERT: e 63 LEU cc_start: 0.9164 (mm) cc_final: 0.8811 (tt) REVERT: g 57 ILE cc_start: 0.8911 (mm) cc_final: 0.8623 (mp) REVERT: g 141 LEU cc_start: 0.8769 (OUTLIER) cc_final: 0.8432 (mp) REVERT: i 90 PHE cc_start: 0.8807 (m-80) cc_final: 0.7948 (m-80) REVERT: j 7 ASN cc_start: 0.8410 (m-40) cc_final: 0.8027 (m110) REVERT: j 44 MET cc_start: 0.8826 (ttp) cc_final: 0.8544 (ttp) REVERT: j 47 MET cc_start: 0.8257 (tpp) cc_final: 0.7858 (tpp) REVERT: k 54 LYS cc_start: 0.8783 (tptt) cc_final: 0.8270 (tptt) REVERT: k 61 MET cc_start: 0.7977 (mtp) cc_final: 0.7743 (mtp) REVERT: k 118 VAL cc_start: 0.8959 (t) cc_final: 0.8621 (p) REVERT: l 126 ARG cc_start: 0.7861 (tpt170) cc_final: 0.7463 (tpt-90) REVERT: m 78 ASN cc_start: 0.8433 (p0) cc_final: 0.7819 (p0) REVERT: m 85 THR cc_start: 0.8427 (p) cc_final: 0.8044 (t) REVERT: m 90 PHE cc_start: 0.8021 (m-80) cc_final: 0.7744 (m-80) REVERT: m 128 PHE cc_start: 0.8341 (t80) cc_final: 0.8052 (t80) REVERT: n 108 PHE cc_start: 0.8430 (t80) cc_final: 0.7997 (t80) REVERT: n 155 LYS cc_start: 0.7791 (tptp) cc_final: 0.7385 (tptm) REVERT: o 17 MET cc_start: 0.8767 (mmm) cc_final: 0.8550 (mmp) REVERT: o 133 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9166 (mm) REVERT: p 294 ASN cc_start: 0.8848 (t0) cc_final: 0.8374 (t0) outliers start: 344 outliers final: 257 residues processed: 2232 average time/residue: 0.6808 time to fit residues: 2561.6143 Evaluate side-chains 2284 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 1998 time to evaluate : 6.395 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 142 ARG Chi-restraints excluded: chain A residue 167 MET Chi-restraints excluded: chain A residue 188 SER Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 466 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 481 GLU Chi-restraints excluded: chain A residue 545 ILE Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 262 SER Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 520 LEU Chi-restraints excluded: chain B residue 584 MET Chi-restraints excluded: chain C residue 18 PHE Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 164 HIS Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 266 TYR Chi-restraints excluded: chain C residue 286 GLU Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 305 ILE Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 504 THR Chi-restraints excluded: chain C residue 513 LYS Chi-restraints excluded: chain C residue 521 GLN Chi-restraints excluded: chain D residue 60 LEU Chi-restraints excluded: chain D residue 118 ILE Chi-restraints excluded: chain D residue 187 GLN Chi-restraints excluded: chain D residue 226 ASN Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 327 MET Chi-restraints excluded: chain D residue 355 THR Chi-restraints excluded: chain D residue 449 LEU Chi-restraints excluded: chain D residue 495 ILE Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 154 MET Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 258 CYS Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 310 VAL Chi-restraints excluded: chain E residue 360 ASP Chi-restraints excluded: chain E residue 477 LEU Chi-restraints excluded: chain F residue 39 TYR Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 207 CYS Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain F residue 237 ASN Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 355 THR Chi-restraints excluded: chain F residue 356 MET Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 469 GLU Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain G residue 341 HIS Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 91 GLN Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 99 ASP Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 202 LEU Chi-restraints excluded: chain H residue 212 ILE Chi-restraints excluded: chain I residue 110 THR Chi-restraints excluded: chain I residue 127 LEU Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 196 LEU Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 72 MET Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 126 GLN Chi-restraints excluded: chain J residue 192 VAL Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 95 LEU Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain L residue 14 GLU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 46 ASN Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 74 GLU Chi-restraints excluded: chain M residue 83 ILE Chi-restraints excluded: chain M residue 100 LEU Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 107 ARG Chi-restraints excluded: chain O residue 82 THR Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 106 ILE Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 140 MET Chi-restraints excluded: chain P residue 163 TYR Chi-restraints excluded: chain P residue 200 CYS Chi-restraints excluded: chain P residue 338 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 440 HIS Chi-restraints excluded: chain Q residue 132 GLN Chi-restraints excluded: chain Q residue 152 LEU Chi-restraints excluded: chain Q residue 156 THR Chi-restraints excluded: chain Q residue 175 ILE Chi-restraints excluded: chain Q residue 183 LEU Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain R residue 13 LEU Chi-restraints excluded: chain R residue 46 ARG Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 188 MET Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain R residue 246 LEU Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 91 LEU Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain S residue 198 HIS Chi-restraints excluded: chain a residue 16 PHE Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 183 PHE Chi-restraints excluded: chain a residue 191 CYS Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 320 ILE Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 357 THR Chi-restraints excluded: chain a residue 367 THR Chi-restraints excluded: chain a residue 395 THR Chi-restraints excluded: chain a residue 525 ILE Chi-restraints excluded: chain a residue 551 PHE Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 730 LEU Chi-restraints excluded: chain a residue 734 SER Chi-restraints excluded: chain a residue 755 VAL Chi-restraints excluded: chain a residue 809 VAL Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 20 ILE Chi-restraints excluded: chain b residue 39 TRP Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 76 ILE Chi-restraints excluded: chain b residue 93 SER Chi-restraints excluded: chain b residue 105 ILE Chi-restraints excluded: chain b residue 106 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 119 SER Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 122 ASP Chi-restraints excluded: chain b residue 126 ILE Chi-restraints excluded: chain b residue 129 ARG Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 155 VAL Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 193 VAL Chi-restraints excluded: chain c residue 274 ASP Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 373 LYS Chi-restraints excluded: chain c residue 380 THR Chi-restraints excluded: chain c residue 381 ASN Chi-restraints excluded: chain c residue 382 VAL Chi-restraints excluded: chain c residue 442 SER Chi-restraints excluded: chain c residue 450 ASP Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 36 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain d residue 72 ASP Chi-restraints excluded: chain d residue 109 VAL Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 198 THR Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 244 CYS Chi-restraints excluded: chain d residue 259 ASP Chi-restraints excluded: chain d residue 290 LEU Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 72 THR Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain g residue 85 THR Chi-restraints excluded: chain g residue 97 LEU Chi-restraints excluded: chain g residue 102 SER Chi-restraints excluded: chain g residue 141 LEU Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 39 THR Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 74 VAL Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 132 ILE Chi-restraints excluded: chain h residue 133 LEU Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain h residue 141 LEU Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 45 SER Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 64 ILE Chi-restraints excluded: chain i residue 115 ASP Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 134 ILE Chi-restraints excluded: chain i residue 140 VAL Chi-restraints excluded: chain i residue 148 VAL Chi-restraints excluded: chain j residue 20 SER Chi-restraints excluded: chain j residue 21 SER Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 53 MET Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 67 ILE Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 82 ASP Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 121 THR Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 112 ILE Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain k residue 154 THR Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 55 SER Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 98 SER Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 136 ILE Chi-restraints excluded: chain l residue 143 LEU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 23 MET Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 127 LEU Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 20 SER Chi-restraints excluded: chain n residue 45 SER Chi-restraints excluded: chain n residue 74 VAL Chi-restraints excluded: chain n residue 75 LEU Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 87 TYR Chi-restraints excluded: chain n residue 112 ILE Chi-restraints excluded: chain n residue 113 VAL Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain o residue 21 SER Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 67 ILE Chi-restraints excluded: chain o residue 81 THR Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain o residue 132 ILE Chi-restraints excluded: chain o residue 133 LEU Chi-restraints excluded: chain p residue 305 VAL Chi-restraints excluded: chain p residue 310 VAL Chi-restraints excluded: chain p residue 315 THR Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 540 optimal weight: 2.9990 chunk 349 optimal weight: 10.0000 chunk 522 optimal weight: 3.9990 chunk 263 optimal weight: 1.9990 chunk 171 optimal weight: 2.9990 chunk 169 optimal weight: 0.9990 chunk 555 optimal weight: 4.9990 chunk 595 optimal weight: 0.9990 chunk 432 optimal weight: 8.9990 chunk 81 optimal weight: 0.9980 chunk 687 optimal weight: 0.5980 overall best weight: 1.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 543 ASN B 343 HIS ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 573 HIS ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 9 GLN I 14 HIS ** I 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 67 GLN ** I 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 6 GLN M 10 GLN ** M 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 206 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 274 ASN ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 194 ASN ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 269 GLN ** a 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 ASN ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 59 GLN ** f 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7911 moved from start: 0.5825 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 73259 Z= 0.259 Angle : 0.739 19.368 98986 Z= 0.371 Chirality : 0.045 0.476 11234 Planarity : 0.005 0.048 12666 Dihedral : 4.998 127.449 9938 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 18.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 4.02 % Allowed : 22.82 % Favored : 73.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.09), residues: 9084 helix: 0.72 (0.07), residues: 5540 sheet: -0.61 (0.18), residues: 779 loop : -0.18 (0.12), residues: 2765 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP C 567 HIS 0.011 0.001 HIS S 184 PHE 0.043 0.002 PHE a 475 TYR 0.035 0.002 TYR l 87 ARG 0.017 0.001 ARG B 613 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2378 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 2065 time to evaluate : 6.188 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: A 206 VAL cc_start: 0.9400 (t) cc_final: 0.9179 (m) REVERT: A 219 GLU cc_start: 0.8114 (tp30) cc_final: 0.7315 (tm-30) REVERT: A 224 ASN cc_start: 0.9334 (p0) cc_final: 0.9073 (p0) REVERT: A 265 LYS cc_start: 0.8113 (ptmt) cc_final: 0.7791 (ptpp) REVERT: A 350 SER cc_start: 0.8800 (t) cc_final: 0.8583 (m) REVERT: A 371 ASP cc_start: 0.8383 (p0) cc_final: 0.8157 (p0) REVERT: A 411 SER cc_start: 0.9020 (t) cc_final: 0.8565 (p) REVERT: A 439 LEU cc_start: 0.8672 (mm) cc_final: 0.8398 (tp) REVERT: A 450 TRP cc_start: 0.8932 (p90) cc_final: 0.8396 (p90) REVERT: A 457 TYR cc_start: 0.8667 (m-80) cc_final: 0.8372 (m-10) REVERT: A 463 GLU cc_start: 0.8419 (tp30) cc_final: 0.8157 (tp30) REVERT: A 466 ASP cc_start: 0.8056 (OUTLIER) cc_final: 0.7656 (p0) REVERT: A 550 MET cc_start: 0.9181 (mmm) cc_final: 0.8551 (mmm) REVERT: A 573 HIS cc_start: 0.8937 (t-170) cc_final: 0.8688 (t-170) REVERT: A 586 PHE cc_start: 0.8364 (m-80) cc_final: 0.7972 (m-80) REVERT: A 598 LYS cc_start: 0.8442 (mptt) cc_final: 0.8163 (mmtt) REVERT: B 30 THR cc_start: 0.9190 (m) cc_final: 0.8843 (p) REVERT: B 201 GLU cc_start: 0.8371 (tt0) cc_final: 0.7865 (tt0) REVERT: B 229 THR cc_start: 0.9486 (OUTLIER) cc_final: 0.9101 (p) REVERT: B 293 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7709 (mm-30) REVERT: B 318 MET cc_start: 0.8847 (mmm) cc_final: 0.8610 (mmm) REVERT: B 387 GLU cc_start: 0.8407 (mm-30) cc_final: 0.7636 (tp30) REVERT: B 405 SER cc_start: 0.8922 (m) cc_final: 0.8596 (p) REVERT: B 419 ASP cc_start: 0.8423 (t0) cc_final: 0.8207 (t70) REVERT: B 457 TYR cc_start: 0.8109 (m-80) cc_final: 0.7642 (m-80) REVERT: B 478 LYS cc_start: 0.9499 (mttt) cc_final: 0.9153 (mttt) REVERT: B 506 LYS cc_start: 0.9116 (mttt) cc_final: 0.8509 (ptmt) REVERT: B 535 TYR cc_start: 0.7983 (t80) cc_final: 0.7780 (t80) REVERT: B 540 MET cc_start: 0.8222 (mmm) cc_final: 0.7605 (mmm) REVERT: B 548 TYR cc_start: 0.9104 (t80) cc_final: 0.8487 (t80) REVERT: B 582 SER cc_start: 0.8779 (m) cc_final: 0.8460 (p) REVERT: B 584 MET cc_start: 0.8844 (OUTLIER) cc_final: 0.8214 (ptp) REVERT: B 603 GLN cc_start: 0.9058 (tp40) cc_final: 0.8775 (tp-100) REVERT: C 39 MET cc_start: 0.8375 (OUTLIER) cc_final: 0.8130 (ttt) REVERT: C 69 GLU cc_start: 0.8312 (tp30) cc_final: 0.7910 (tp30) REVERT: C 84 LYS cc_start: 0.8934 (mtpt) cc_final: 0.8630 (mtmm) REVERT: C 99 PHE cc_start: 0.8881 (m-80) cc_final: 0.8281 (m-10) REVERT: C 188 SER cc_start: 0.9155 (m) cc_final: 0.8723 (p) REVERT: C 189 ASP cc_start: 0.7641 (m-30) cc_final: 0.7072 (m-30) REVERT: C 206 VAL cc_start: 0.9135 (t) cc_final: 0.8813 (m) REVERT: C 254 CYS cc_start: 0.7958 (m) cc_final: 0.7120 (m) REVERT: C 270 ASP cc_start: 0.7828 (m-30) cc_final: 0.7265 (m-30) REVERT: C 368 MET cc_start: 0.8996 (mmp) cc_final: 0.8513 (mmm) REVERT: C 419 ASP cc_start: 0.8074 (m-30) cc_final: 0.7507 (m-30) REVERT: C 436 ASP cc_start: 0.7999 (t0) cc_final: 0.7394 (t0) REVERT: C 438 LYS cc_start: 0.8519 (mtmm) cc_final: 0.8157 (mtmm) REVERT: C 465 TYR cc_start: 0.8756 (m-80) cc_final: 0.8288 (m-80) REVERT: C 478 LYS cc_start: 0.8896 (mttt) cc_final: 0.8543 (tptt) REVERT: C 487 GLU cc_start: 0.9077 (tp30) cc_final: 0.8787 (pt0) REVERT: C 488 ASP cc_start: 0.9285 (m-30) cc_final: 0.8784 (m-30) REVERT: C 510 GLU cc_start: 0.8841 (mt-10) cc_final: 0.8641 (mt-10) REVERT: C 521 GLN cc_start: 0.8460 (OUTLIER) cc_final: 0.8040 (tp40) REVERT: C 523 ASN cc_start: 0.8676 (t0) cc_final: 0.8183 (t0) REVERT: C 528 TYR cc_start: 0.8166 (p90) cc_final: 0.7479 (p90) REVERT: C 530 ARG cc_start: 0.8071 (ttm110) cc_final: 0.7721 (ttp-110) REVERT: C 540 MET cc_start: 0.8186 (mmt) cc_final: 0.7653 (mmm) REVERT: D 119 LEU cc_start: 0.9195 (tp) cc_final: 0.8933 (tt) REVERT: D 127 MET cc_start: 0.8345 (mtp) cc_final: 0.8016 (mtp) REVERT: D 161 GLN cc_start: 0.8942 (tp40) cc_final: 0.8701 (tp-100) REVERT: D 187 GLN cc_start: 0.8471 (OUTLIER) cc_final: 0.8109 (tt0) REVERT: D 227 PHE cc_start: 0.8423 (m-80) cc_final: 0.8149 (m-80) REVERT: D 249 GLU cc_start: 0.8370 (tm-30) cc_final: 0.7832 (tm-30) REVERT: D 284 PHE cc_start: 0.8933 (t80) cc_final: 0.8711 (t80) REVERT: D 290 GLU cc_start: 0.8368 (mm-30) cc_final: 0.8118 (mm-30) REVERT: D 327 MET cc_start: 0.8372 (OUTLIER) cc_final: 0.7997 (ttm) REVERT: D 336 GLU cc_start: 0.7373 (tp30) cc_final: 0.6901 (tp30) REVERT: D 342 GLU cc_start: 0.8038 (tp30) cc_final: 0.7725 (tp30) REVERT: D 374 GLU cc_start: 0.8941 (mp0) cc_final: 0.8589 (mp0) REVERT: D 402 MET cc_start: 0.8909 (tpt) cc_final: 0.8519 (tpp) REVERT: D 417 ASP cc_start: 0.9212 (m-30) cc_final: 0.8578 (t70) REVERT: D 452 LEU cc_start: 0.8694 (tp) cc_final: 0.8384 (mt) REVERT: D 460 LYS cc_start: 0.9196 (tttt) cc_final: 0.8690 (tptp) REVERT: D 489 LYS cc_start: 0.9284 (tttt) cc_final: 0.8583 (tppt) REVERT: D 494 ARG cc_start: 0.8770 (mmt180) cc_final: 0.8330 (mmt180) REVERT: E 127 MET cc_start: 0.9350 (mmm) cc_final: 0.8885 (mmm) REVERT: E 146 LEU cc_start: 0.9476 (tp) cc_final: 0.9086 (tp) REVERT: E 148 GLU cc_start: 0.8337 (mm-30) cc_final: 0.7989 (tp30) REVERT: E 154 MET cc_start: 0.8082 (OUTLIER) cc_final: 0.7279 (mmm) REVERT: E 250 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8264 (mt-10) REVERT: E 300 MET cc_start: 0.8934 (mmm) cc_final: 0.8701 (mmt) REVERT: E 316 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7196 (mt-10) REVERT: E 360 ASP cc_start: 0.8658 (OUTLIER) cc_final: 0.8009 (p0) REVERT: E 363 HIS cc_start: 0.8204 (t-90) cc_final: 0.7895 (t70) REVERT: E 374 GLU cc_start: 0.8377 (mp0) cc_final: 0.7818 (mp0) REVERT: E 380 ASP cc_start: 0.8512 (t0) cc_final: 0.8135 (t70) REVERT: E 382 GLN cc_start: 0.8832 (mm-40) cc_final: 0.8481 (mp10) REVERT: E 383 LEU cc_start: 0.8972 (mm) cc_final: 0.8630 (mt) REVERT: E 406 ILE cc_start: 0.8668 (mm) cc_final: 0.8259 (mm) REVERT: E 453 GLU cc_start: 0.8729 (tp30) cc_final: 0.8439 (tp30) REVERT: E 478 ASP cc_start: 0.8595 (m-30) cc_final: 0.8303 (t0) REVERT: F 39 TYR cc_start: 0.7375 (OUTLIER) cc_final: 0.7087 (p90) REVERT: F 128 LEU cc_start: 0.8951 (mt) cc_final: 0.8667 (mt) REVERT: F 175 SER cc_start: 0.8596 (m) cc_final: 0.8131 (m) REVERT: F 226 ASN cc_start: 0.7441 (OUTLIER) cc_final: 0.6353 (p0) REVERT: F 234 MET cc_start: 0.8291 (mpp) cc_final: 0.8034 (mpp) REVERT: F 249 GLU cc_start: 0.8659 (mt-10) cc_final: 0.8194 (mp0) REVERT: F 294 LEU cc_start: 0.8708 (tp) cc_final: 0.8441 (tp) REVERT: F 316 GLU cc_start: 0.8768 (tp30) cc_final: 0.8540 (tp30) REVERT: F 327 MET cc_start: 0.9023 (ttt) cc_final: 0.8620 (ttm) REVERT: F 328 TYR cc_start: 0.8918 (t80) cc_final: 0.8658 (t80) REVERT: F 355 THR cc_start: 0.8766 (OUTLIER) cc_final: 0.8485 (p) REVERT: F 361 ILE cc_start: 0.8310 (tp) cc_final: 0.7890 (tt) REVERT: F 388 ILE cc_start: 0.8836 (mt) cc_final: 0.8412 (mm) REVERT: F 410 MET cc_start: 0.8183 (mpp) cc_final: 0.7936 (mpp) REVERT: F 425 CYS cc_start: 0.8405 (m) cc_final: 0.7951 (m) REVERT: F 450 LEU cc_start: 0.8853 (mt) cc_final: 0.8625 (mt) REVERT: F 493 LYS cc_start: 0.8631 (mttp) cc_final: 0.8248 (mptt) REVERT: G 16 GLN cc_start: 0.9250 (tp-100) cc_final: 0.9034 (tm-30) REVERT: G 54 LEU cc_start: 0.9361 (mm) cc_final: 0.8955 (mp) REVERT: G 127 LYS cc_start: 0.9540 (mmmt) cc_final: 0.9137 (mmtm) REVERT: G 143 TYR cc_start: 0.7354 (t80) cc_final: 0.6850 (t80) REVERT: G 294 TRP cc_start: 0.8904 (t60) cc_final: 0.8676 (t60) REVERT: G 295 ILE cc_start: 0.9544 (mt) cc_final: 0.9237 (tt) REVERT: G 312 LEU cc_start: 0.7529 (OUTLIER) cc_final: 0.7208 (pp) REVERT: H 31 ASN cc_start: 0.8684 (m-40) cc_final: 0.8438 (m-40) REVERT: H 46 GLN cc_start: 0.9092 (mt0) cc_final: 0.8886 (mp10) REVERT: H 50 LYS cc_start: 0.9326 (mttm) cc_final: 0.8978 (tppt) REVERT: H 53 GLU cc_start: 0.9179 (mt-10) cc_final: 0.8667 (mt-10) REVERT: H 121 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8764 (mt) REVERT: H 147 GLU cc_start: 0.8928 (mt-10) cc_final: 0.8640 (pt0) REVERT: H 155 PHE cc_start: 0.8391 (t80) cc_final: 0.7811 (t80) REVERT: H 160 GLU cc_start: 0.8762 (tm-30) cc_final: 0.8466 (pp20) REVERT: H 178 PRO cc_start: 0.8676 (Cg_exo) cc_final: 0.8332 (Cg_endo) REVERT: H 181 GLU cc_start: 0.8762 (tp30) cc_final: 0.8478 (tp30) REVERT: H 202 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9028 (mm) REVERT: H 207 GLU cc_start: 0.8864 (tp30) cc_final: 0.8479 (tp30) REVERT: H 210 LYS cc_start: 0.9409 (tttm) cc_final: 0.8804 (ttpp) REVERT: H 212 ILE cc_start: 0.8892 (OUTLIER) cc_final: 0.8678 (tt) REVERT: H 213 LYS cc_start: 0.9480 (tttt) cc_final: 0.9263 (pttt) REVERT: I 29 GLU cc_start: 0.9315 (tt0) cc_final: 0.9009 (mt-10) REVERT: I 73 SER cc_start: 0.9344 (t) cc_final: 0.9110 (p) REVERT: I 97 GLU cc_start: 0.9026 (mt-10) cc_final: 0.8676 (tm-30) REVERT: I 168 ASP cc_start: 0.7790 (t0) cc_final: 0.6399 (t0) REVERT: I 194 ASN cc_start: 0.9135 (t0) cc_final: 0.8475 (t0) REVERT: J 38 PHE cc_start: 0.9243 (OUTLIER) cc_final: 0.8803 (m-80) REVERT: J 69 LYS cc_start: 0.9169 (mtmm) cc_final: 0.8732 (ptpt) REVERT: J 89 ASP cc_start: 0.8743 (m-30) cc_final: 0.8323 (p0) REVERT: J 92 THR cc_start: 0.9080 (m) cc_final: 0.8689 (p) REVERT: J 96 ASN cc_start: 0.9163 (m-40) cc_final: 0.8726 (m110) REVERT: J 125 TYR cc_start: 0.8784 (m-10) cc_final: 0.8110 (m-80) REVERT: J 126 GLN cc_start: 0.8880 (OUTLIER) cc_final: 0.8563 (tt0) REVERT: J 155 TYR cc_start: 0.9184 (t80) cc_final: 0.8712 (t80) REVERT: J 189 LYS cc_start: 0.8736 (mttt) cc_final: 0.8353 (mtpp) REVERT: J 206 GLN cc_start: 0.8736 (mt0) cc_final: 0.8315 (mt0) REVERT: K 67 GLN cc_start: 0.9246 (tp-100) cc_final: 0.8911 (tp-100) REVERT: K 78 GLN cc_start: 0.8986 (pt0) cc_final: 0.8764 (pp30) REVERT: K 121 LEU cc_start: 0.9264 (tp) cc_final: 0.8943 (tp) REVERT: K 194 ASN cc_start: 0.8001 (m-40) cc_final: 0.7786 (m-40) REVERT: K 208 MET cc_start: 0.8934 (tpp) cc_final: 0.8580 (tpp) REVERT: L 27 GLU cc_start: 0.8052 (tt0) cc_final: 0.7576 (tt0) REVERT: L 47 GLU cc_start: 0.8555 (mt-10) cc_final: 0.8002 (mp0) REVERT: L 58 ARG cc_start: 0.8487 (ttp-170) cc_final: 0.8180 (ttp-170) REVERT: L 83 ARG cc_start: 0.8541 (mpp-170) cc_final: 0.7955 (mpp-170) REVERT: L 91 ILE cc_start: 0.8641 (mm) cc_final: 0.8281 (mp) REVERT: M 6 GLN cc_start: 0.8585 (OUTLIER) cc_final: 0.8224 (pp30) REVERT: M 15 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7648 (tt0) REVERT: M 17 ARG cc_start: 0.9532 (ptp90) cc_final: 0.9159 (ptp-170) REVERT: M 26 ARG cc_start: 0.9438 (ptp-110) cc_final: 0.9210 (ptp-110) REVERT: M 47 TYR cc_start: 0.9229 (m-80) cc_final: 0.8983 (m-10) REVERT: M 51 ARG cc_start: 0.9092 (mtp85) cc_final: 0.8792 (mtp85) REVERT: M 74 GLU cc_start: 0.9139 (OUTLIER) cc_final: 0.8901 (pt0) REVERT: M 75 LYS cc_start: 0.9248 (mtmt) cc_final: 0.9042 (pttt) REVERT: M 102 PHE cc_start: 0.8809 (OUTLIER) cc_final: 0.8310 (m-80) REVERT: M 112 GLU cc_start: 0.8440 (tt0) cc_final: 0.7883 (tt0) REVERT: N 82 THR cc_start: 0.9365 (m) cc_final: 0.9029 (p) REVERT: N 83 ILE cc_start: 0.9389 (mt) cc_final: 0.8980 (mt) REVERT: N 86 ASN cc_start: 0.9218 (m-40) cc_final: 0.8942 (m110) REVERT: O 81 MET cc_start: 0.9480 (mtp) cc_final: 0.9008 (ptp) REVERT: O 84 LEU cc_start: 0.9452 (mm) cc_final: 0.9188 (mm) REVERT: O 91 ASN cc_start: 0.8926 (m-40) cc_final: 0.8339 (m110) REVERT: O 105 ASP cc_start: 0.8579 (t0) cc_final: 0.8035 (p0) REVERT: P 45 GLU cc_start: 0.9474 (mp0) cc_final: 0.9158 (tp30) REVERT: P 77 PHE cc_start: 0.8896 (m-80) cc_final: 0.8605 (m-80) REVERT: P 100 MET cc_start: 0.9295 (mmt) cc_final: 0.8821 (mmt) REVERT: P 140 MET cc_start: 0.7153 (OUTLIER) cc_final: 0.6860 (ptt) REVERT: P 148 LEU cc_start: 0.9597 (mt) cc_final: 0.9351 (mm) REVERT: P 167 TRP cc_start: 0.9438 (t-100) cc_final: 0.9164 (t-100) REVERT: P 205 LEU cc_start: 0.9669 (tp) cc_final: 0.9045 (mt) REVERT: P 228 MET cc_start: 0.9107 (mpp) cc_final: 0.8630 (mtp) REVERT: P 238 GLN cc_start: 0.9396 (pm20) cc_final: 0.9014 (pm20) REVERT: P 239 LEU cc_start: 0.9385 (mt) cc_final: 0.8889 (mt) REVERT: P 243 MET cc_start: 0.9052 (ttm) cc_final: 0.8721 (ptm) REVERT: P 279 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8545 (tp30) REVERT: P 338 LEU cc_start: 0.9368 (OUTLIER) cc_final: 0.9116 (mm) REVERT: P 342 LEU cc_start: 0.9350 (mp) cc_final: 0.9094 (pp) REVERT: P 388 TYR cc_start: 0.9085 (m-10) cc_final: 0.8811 (m-10) REVERT: Q 44 LYS cc_start: 0.9437 (tppt) cc_final: 0.9109 (tppt) REVERT: Q 60 TYR cc_start: 0.8791 (m-80) cc_final: 0.8404 (m-80) REVERT: Q 61 ARG cc_start: 0.8274 (mmp80) cc_final: 0.7947 (mmp80) REVERT: Q 90 GLU cc_start: 0.8829 (mm-30) cc_final: 0.8554 (mm-30) REVERT: Q 125 ASP cc_start: 0.8688 (m-30) cc_final: 0.7359 (t0) REVERT: Q 129 LYS cc_start: 0.8994 (mttt) cc_final: 0.8239 (mtmt) REVERT: Q 133 LEU cc_start: 0.9428 (mt) cc_final: 0.9138 (mt) REVERT: Q 151 PHE cc_start: 0.9014 (m-10) cc_final: 0.8254 (m-80) REVERT: Q 246 LEU cc_start: 0.9179 (mt) cc_final: 0.8940 (pp) REVERT: R 32 CYS cc_start: 0.8907 (m) cc_final: 0.8585 (m) REVERT: R 42 LEU cc_start: 0.9199 (mp) cc_final: 0.8931 (mp) REVERT: R 60 TYR cc_start: 0.9116 (m-80) cc_final: 0.8722 (m-10) REVERT: R 76 ASN cc_start: 0.8633 (p0) cc_final: 0.7888 (m110) REVERT: R 77 ASP cc_start: 0.8117 (t0) cc_final: 0.7848 (t0) REVERT: R 90 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8281 (mm-30) REVERT: R 93 ARG cc_start: 0.8387 (mtp180) cc_final: 0.7798 (ttp80) REVERT: R 161 MET cc_start: 0.8997 (mtm) cc_final: 0.8749 (mtt) REVERT: R 197 TYR cc_start: 0.8623 (t80) cc_final: 0.8335 (t80) REVERT: R 229 MET cc_start: 0.8813 (mmp) cc_final: 0.8541 (mmp) REVERT: S 129 LYS cc_start: 0.9354 (mttp) cc_final: 0.8808 (mttt) REVERT: S 142 ASN cc_start: 0.8654 (t0) cc_final: 0.8402 (p0) REVERT: S 155 MET cc_start: 0.9120 (mtt) cc_final: 0.8653 (mpp) REVERT: S 161 MET cc_start: 0.9331 (ttp) cc_final: 0.8962 (tmm) REVERT: S 162 GLN cc_start: 0.9512 (mm-40) cc_final: 0.8958 (tp40) REVERT: S 188 MET cc_start: 0.8816 (mpp) cc_final: 0.8392 (pmm) REVERT: S 200 PHE cc_start: 0.9044 (t80) cc_final: 0.8420 (t80) REVERT: S 244 ASP cc_start: 0.8776 (m-30) cc_final: 0.8520 (m-30) REVERT: a 8 GLU cc_start: 0.7518 (mt-10) cc_final: 0.7108 (mt-10) REVERT: a 10 MET cc_start: 0.7730 (tpp) cc_final: 0.7305 (tpp) REVERT: a 16 PHE cc_start: 0.8213 (OUTLIER) cc_final: 0.7185 (m-80) REVERT: a 24 CYS cc_start: 0.9145 (m) cc_final: 0.8863 (t) REVERT: a 30 GLU cc_start: 0.7014 (mm-30) cc_final: 0.5483 (tp30) REVERT: a 62 ASP cc_start: 0.8684 (t0) cc_final: 0.8183 (t70) REVERT: a 73 ARG cc_start: 0.8377 (ttp80) cc_final: 0.8112 (ttp80) REVERT: a 102 GLU cc_start: 0.9273 (mm-30) cc_final: 0.8966 (mm-30) REVERT: a 103 LYS cc_start: 0.9519 (mtmm) cc_final: 0.9261 (mtmm) REVERT: a 107 GLU cc_start: 0.9026 (mt-10) cc_final: 0.8695 (tm-30) REVERT: a 124 GLU cc_start: 0.8917 (mt-10) cc_final: 0.8594 (pt0) REVERT: a 186 MET cc_start: 0.9339 (mmp) cc_final: 0.9103 (mmt) REVERT: a 227 ASP cc_start: 0.9289 (m-30) cc_final: 0.9003 (p0) REVERT: a 269 GLN cc_start: 0.9338 (pt0) cc_final: 0.8840 (pm20) REVERT: a 296 LYS cc_start: 0.9406 (mttt) cc_final: 0.9199 (mmtp) REVERT: a 298 ARG cc_start: 0.9197 (mmm160) cc_final: 0.8915 (mmm160) REVERT: a 364 TYR cc_start: 0.8485 (t80) cc_final: 0.7897 (t80) REVERT: a 422 TRP cc_start: 0.8689 (t60) cc_final: 0.8047 (t60) REVERT: a 423 MET cc_start: 0.9366 (mmm) cc_final: 0.8862 (mmm) REVERT: a 570 TYR cc_start: 0.8146 (m-10) cc_final: 0.7904 (m-80) REVERT: a 805 ARG cc_start: 0.8115 (ttt90) cc_final: 0.7422 (ttt90) REVERT: a 823 PHE cc_start: 0.7262 (t80) cc_final: 0.6822 (t80) REVERT: a 824 LEU cc_start: 0.9004 (mt) cc_final: 0.8799 (mt) REVERT: b 19 MET cc_start: 0.7493 (mtp) cc_final: 0.7079 (mtp) REVERT: b 48 MET cc_start: 0.8920 (ttp) cc_final: 0.8260 (ttp) REVERT: b 130 ASN cc_start: 0.8765 (OUTLIER) cc_final: 0.8423 (t0) REVERT: c 275 GLU cc_start: 0.8420 (tm-30) cc_final: 0.8138 (tm-30) REVERT: c 276 TRP cc_start: 0.8370 (m100) cc_final: 0.7530 (m100) REVERT: c 434 THR cc_start: 0.8971 (m) cc_final: 0.8377 (p) REVERT: c 448 ARG cc_start: 0.7433 (mtp85) cc_final: 0.6345 (mtt180) REVERT: d 48 HIS cc_start: 0.7678 (m90) cc_final: 0.7236 (m170) REVERT: d 86 ARG cc_start: 0.8718 (tpt90) cc_final: 0.7227 (tpt90) REVERT: d 114 THR cc_start: 0.8962 (m) cc_final: 0.8713 (p) REVERT: d 119 GLN cc_start: 0.8412 (mp10) cc_final: 0.8048 (mp10) REVERT: d 191 GLU cc_start: 0.8122 (tm-30) cc_final: 0.7635 (tm-30) REVERT: d 241 PHE cc_start: 0.8913 (m-10) cc_final: 0.8549 (m-80) REVERT: d 263 GLN cc_start: 0.8340 (mt0) cc_final: 0.8084 (mt0) REVERT: d 334 GLU cc_start: 0.8334 (tt0) cc_final: 0.8131 (tt0) REVERT: d 340 HIS cc_start: 0.8003 (t-90) cc_final: 0.7497 (t-170) REVERT: d 343 LYS cc_start: 0.8877 (mtpp) cc_final: 0.8631 (mtpp) REVERT: e 27 PHE cc_start: 0.8830 (m-10) cc_final: 0.8521 (m-10) REVERT: e 63 LEU cc_start: 0.9212 (mm) cc_final: 0.8839 (tt) REVERT: g 139 GLU cc_start: 0.8172 (tp30) cc_final: 0.7921 (tp30) REVERT: g 141 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8450 (mp) REVERT: i 90 PHE cc_start: 0.8712 (m-80) cc_final: 0.7804 (m-80) REVERT: j 17 MET cc_start: 0.8227 (OUTLIER) cc_final: 0.8012 (mtp) REVERT: j 44 MET cc_start: 0.8776 (ttp) cc_final: 0.8488 (ttp) REVERT: j 47 MET cc_start: 0.8264 (tpp) cc_final: 0.7852 (tpp) REVERT: k 54 LYS cc_start: 0.8586 (tptt) cc_final: 0.8057 (tptt) REVERT: k 61 MET cc_start: 0.7980 (mtp) cc_final: 0.7698 (mtp) REVERT: l 54 LYS cc_start: 0.7747 (mttt) cc_final: 0.7209 (mmtt) REVERT: l 126 ARG cc_start: 0.7786 (tpt170) cc_final: 0.7501 (ttm-80) REVERT: m 78 ASN cc_start: 0.8412 (p0) cc_final: 0.7815 (p0) REVERT: m 85 THR cc_start: 0.8405 (p) cc_final: 0.7948 (t) REVERT: m 90 PHE cc_start: 0.7916 (m-80) cc_final: 0.7643 (m-80) REVERT: m 128 PHE cc_start: 0.8221 (t80) cc_final: 0.7943 (t80) REVERT: m 135 LEU cc_start: 0.9395 (mm) cc_final: 0.9124 (mm) REVERT: n 108 PHE cc_start: 0.8376 (t80) cc_final: 0.8021 (t80) REVERT: n 155 LYS cc_start: 0.7701 (tptp) cc_final: 0.7262 (tptm) REVERT: o 17 MET cc_start: 0.8684 (mmm) cc_final: 0.8454 (mmp) REVERT: o 133 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.9133 (mm) REVERT: o 144 TYR cc_start: 0.8766 (m-80) cc_final: 0.8468 (m-80) REVERT: p 294 ASN cc_start: 0.8861 (t0) cc_final: 0.8341 (t0) outliers start: 313 outliers final: 244 residues processed: 2204 average time/residue: 0.6728 time to fit residues: 2532.1139 Evaluate side-chains 2250 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 1978 time to evaluate : 6.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 167 MET Chi-restraints excluded: chain A residue 188 SER Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 466 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 481 GLU Chi-restraints excluded: chain A residue 545 ILE Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 262 SER Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 520 LEU Chi-restraints excluded: chain B residue 584 MET Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 164 HIS Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 266 TYR Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 305 ILE Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 504 THR Chi-restraints excluded: chain C residue 513 LYS Chi-restraints excluded: chain C residue 521 GLN Chi-restraints excluded: chain D residue 60 LEU Chi-restraints excluded: chain D residue 118 ILE Chi-restraints excluded: chain D residue 187 GLN Chi-restraints excluded: chain D residue 226 ASN Chi-restraints excluded: chain D residue 327 MET Chi-restraints excluded: chain D residue 355 THR Chi-restraints excluded: chain D residue 449 LEU Chi-restraints excluded: chain D residue 495 ILE Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 85 GLN Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 154 MET Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 310 VAL Chi-restraints excluded: chain E residue 360 ASP Chi-restraints excluded: chain E residue 399 SER Chi-restraints excluded: chain E residue 477 LEU Chi-restraints excluded: chain F residue 39 TYR Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 207 CYS Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 355 THR Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 469 GLU Chi-restraints excluded: chain F residue 491 MET Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain G residue 341 HIS Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 91 GLN Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 99 ASP Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 174 HIS Chi-restraints excluded: chain H residue 202 LEU Chi-restraints excluded: chain H residue 212 ILE Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 95 LEU Chi-restraints excluded: chain I residue 127 LEU Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 196 LEU Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 72 MET Chi-restraints excluded: chain J residue 75 LEU Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 126 GLN Chi-restraints excluded: chain J residue 192 VAL Chi-restraints excluded: chain J residue 215 LEU Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 91 ILE Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 127 LEU Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 6 GLN Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 74 GLU Chi-restraints excluded: chain M residue 100 LEU Chi-restraints excluded: chain M residue 102 PHE Chi-restraints excluded: chain N residue 95 VAL Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 107 ARG Chi-restraints excluded: chain O residue 82 THR Chi-restraints excluded: chain O residue 87 TYR Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 106 ILE Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 140 MET Chi-restraints excluded: chain P residue 163 TYR Chi-restraints excluded: chain P residue 338 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain Q residue 14 THR Chi-restraints excluded: chain Q residue 99 SER Chi-restraints excluded: chain Q residue 132 GLN Chi-restraints excluded: chain Q residue 152 LEU Chi-restraints excluded: chain Q residue 175 ILE Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain R residue 14 THR Chi-restraints excluded: chain R residue 46 ARG Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 188 MET Chi-restraints excluded: chain R residue 194 ASP Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 91 LEU Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain S residue 183 LEU Chi-restraints excluded: chain a residue 16 PHE Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 183 PHE Chi-restraints excluded: chain a residue 191 CYS Chi-restraints excluded: chain a residue 307 LEU Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 320 ILE Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 367 THR Chi-restraints excluded: chain a residue 462 LEU Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 730 LEU Chi-restraints excluded: chain a residue 734 SER Chi-restraints excluded: chain a residue 755 VAL Chi-restraints excluded: chain a residue 809 VAL Chi-restraints excluded: chain a residue 810 GLU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 20 ILE Chi-restraints excluded: chain b residue 39 TRP Chi-restraints excluded: chain b residue 42 THR Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 89 LYS Chi-restraints excluded: chain b residue 93 SER Chi-restraints excluded: chain b residue 105 ILE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 122 ASP Chi-restraints excluded: chain b residue 126 ILE Chi-restraints excluded: chain b residue 129 ARG Chi-restraints excluded: chain b residue 130 ASN Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 193 VAL Chi-restraints excluded: chain c residue 274 ASP Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 335 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 373 LYS Chi-restraints excluded: chain c residue 376 SER Chi-restraints excluded: chain c residue 380 THR Chi-restraints excluded: chain c residue 381 ASN Chi-restraints excluded: chain c residue 382 VAL Chi-restraints excluded: chain c residue 442 SER Chi-restraints excluded: chain c residue 450 ASP Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 12 ASP Chi-restraints excluded: chain d residue 36 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain d residue 79 VAL Chi-restraints excluded: chain d residue 109 VAL Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 198 THR Chi-restraints excluded: chain d residue 244 CYS Chi-restraints excluded: chain d residue 259 ASP Chi-restraints excluded: chain d residue 276 LEU Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 59 GLN Chi-restraints excluded: chain e residue 72 THR Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain g residue 28 MET Chi-restraints excluded: chain g residue 85 THR Chi-restraints excluded: chain g residue 97 LEU Chi-restraints excluded: chain g residue 141 LEU Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 74 VAL Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 133 LEU Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain h residue 141 LEU Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 26 SER Chi-restraints excluded: chain i residue 64 ILE Chi-restraints excluded: chain i residue 67 ILE Chi-restraints excluded: chain i residue 115 ASP Chi-restraints excluded: chain i residue 134 ILE Chi-restraints excluded: chain i residue 148 VAL Chi-restraints excluded: chain j residue 17 MET Chi-restraints excluded: chain j residue 20 SER Chi-restraints excluded: chain j residue 21 SER Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 53 MET Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 97 LEU Chi-restraints excluded: chain j residue 121 THR Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 75 LEU Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 112 ILE Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain k residue 154 THR Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 55 SER Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 98 SER Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 136 ILE Chi-restraints excluded: chain l residue 143 LEU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 67 ILE Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 20 SER Chi-restraints excluded: chain n residue 45 SER Chi-restraints excluded: chain n residue 75 LEU Chi-restraints excluded: chain n residue 87 TYR Chi-restraints excluded: chain n residue 112 ILE Chi-restraints excluded: chain n residue 113 VAL Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain o residue 21 SER Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 67 ILE Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain o residue 132 ILE Chi-restraints excluded: chain o residue 133 LEU Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 795 optimal weight: 0.9990 chunk 837 optimal weight: 1.9990 chunk 764 optimal weight: 1.9990 chunk 814 optimal weight: 0.5980 chunk 490 optimal weight: 5.9990 chunk 354 optimal weight: 0.9980 chunk 639 optimal weight: 0.2980 chunk 250 optimal weight: 3.9990 chunk 736 optimal weight: 3.9990 chunk 770 optimal weight: 0.8980 chunk 811 optimal weight: 1.9990 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 200 ASN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 42 GLN ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 14 HIS ** I 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 78 GLN ** K 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 176 ASN ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 194 ASN a 231 ASN ** a 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 152 ASN e 59 GLN ** f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7890 moved from start: 0.5985 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 73259 Z= 0.234 Angle : 0.755 18.575 98986 Z= 0.378 Chirality : 0.045 0.486 11234 Planarity : 0.005 0.051 12666 Dihedral : 4.966 127.096 9935 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 18.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 3.62 % Allowed : 23.60 % Favored : 72.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.09), residues: 9084 helix: 0.71 (0.07), residues: 5517 sheet: -0.63 (0.18), residues: 788 loop : -0.15 (0.12), residues: 2779 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP C 567 HIS 0.016 0.001 HIS I 14 PHE 0.050 0.002 PHE e 13 TYR 0.032 0.002 TYR R 112 ARG 0.014 0.001 ARG B 613 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2343 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 282 poor density : 2061 time to evaluate : 6.164 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: A 203 LEU cc_start: 0.8781 (mt) cc_final: 0.8455 (mt) REVERT: A 219 GLU cc_start: 0.8089 (tp30) cc_final: 0.7259 (tm-30) REVERT: A 224 ASN cc_start: 0.9311 (p0) cc_final: 0.9047 (p0) REVERT: A 265 LYS cc_start: 0.8089 (ptmt) cc_final: 0.7773 (ptpp) REVERT: A 371 ASP cc_start: 0.8350 (p0) cc_final: 0.8126 (p0) REVERT: A 411 SER cc_start: 0.8997 (t) cc_final: 0.8549 (p) REVERT: A 439 LEU cc_start: 0.8722 (mm) cc_final: 0.8463 (tp) REVERT: A 450 TRP cc_start: 0.8828 (p90) cc_final: 0.8390 (p90) REVERT: A 457 TYR cc_start: 0.8576 (m-80) cc_final: 0.8322 (m-10) REVERT: A 463 GLU cc_start: 0.8310 (tp30) cc_final: 0.8033 (tp30) REVERT: A 466 ASP cc_start: 0.8048 (OUTLIER) cc_final: 0.7635 (p0) REVERT: A 546 SER cc_start: 0.9580 (m) cc_final: 0.9152 (p) REVERT: A 550 MET cc_start: 0.9182 (mmm) cc_final: 0.8599 (mmm) REVERT: A 586 PHE cc_start: 0.8360 (m-80) cc_final: 0.7981 (m-80) REVERT: A 598 LYS cc_start: 0.8476 (mptt) cc_final: 0.8240 (mmtt) REVERT: A 613 ARG cc_start: 0.8811 (ttp-110) cc_final: 0.8583 (mtm110) REVERT: B 30 THR cc_start: 0.9152 (m) cc_final: 0.8823 (p) REVERT: B 201 GLU cc_start: 0.8360 (tt0) cc_final: 0.7898 (tt0) REVERT: B 229 THR cc_start: 0.9481 (OUTLIER) cc_final: 0.9101 (p) REVERT: B 293 GLU cc_start: 0.7970 (mt-10) cc_final: 0.7682 (mm-30) REVERT: B 318 MET cc_start: 0.8846 (mmm) cc_final: 0.8631 (mmm) REVERT: B 405 SER cc_start: 0.8966 (m) cc_final: 0.8662 (p) REVERT: B 457 TYR cc_start: 0.7980 (m-80) cc_final: 0.7587 (m-80) REVERT: B 458 MET cc_start: 0.8393 (mmt) cc_final: 0.8053 (tpt) REVERT: B 478 LYS cc_start: 0.9481 (mttt) cc_final: 0.9158 (mttt) REVERT: B 506 LYS cc_start: 0.9113 (mttt) cc_final: 0.8513 (ptmt) REVERT: B 511 VAL cc_start: 0.9584 (t) cc_final: 0.9177 (m) REVERT: B 534 PHE cc_start: 0.7935 (t80) cc_final: 0.7648 (t80) REVERT: B 540 MET cc_start: 0.8207 (mmm) cc_final: 0.7625 (mmm) REVERT: B 548 TYR cc_start: 0.9109 (t80) cc_final: 0.8462 (t80) REVERT: B 584 MET cc_start: 0.8793 (ptp) cc_final: 0.8256 (ptp) REVERT: B 603 GLN cc_start: 0.9258 (tp40) cc_final: 0.8676 (tp-100) REVERT: C 34 MET cc_start: 0.9078 (mmm) cc_final: 0.8825 (ttm) REVERT: C 39 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8135 (ttt) REVERT: C 69 GLU cc_start: 0.8300 (tp30) cc_final: 0.7908 (tp30) REVERT: C 84 LYS cc_start: 0.8941 (mtpt) cc_final: 0.8624 (mtmm) REVERT: C 95 MET cc_start: 0.8007 (mmt) cc_final: 0.7266 (mmm) REVERT: C 99 PHE cc_start: 0.8854 (m-80) cc_final: 0.8302 (m-10) REVERT: C 188 SER cc_start: 0.9134 (m) cc_final: 0.8693 (p) REVERT: C 189 ASP cc_start: 0.7549 (m-30) cc_final: 0.6955 (m-30) REVERT: C 206 VAL cc_start: 0.9137 (t) cc_final: 0.8805 (m) REVERT: C 254 CYS cc_start: 0.7946 (m) cc_final: 0.7079 (m) REVERT: C 270 ASP cc_start: 0.7791 (m-30) cc_final: 0.7229 (m-30) REVERT: C 318 MET cc_start: 0.8370 (mmm) cc_final: 0.8166 (mmm) REVERT: C 368 MET cc_start: 0.8970 (mmp) cc_final: 0.8468 (mmm) REVERT: C 419 ASP cc_start: 0.8038 (m-30) cc_final: 0.7493 (m-30) REVERT: C 465 TYR cc_start: 0.8723 (m-80) cc_final: 0.8303 (m-80) REVERT: C 478 LYS cc_start: 0.8899 (mttt) cc_final: 0.8530 (tptt) REVERT: C 487 GLU cc_start: 0.9072 (tp30) cc_final: 0.8787 (pt0) REVERT: C 488 ASP cc_start: 0.9271 (m-30) cc_final: 0.8762 (m-30) REVERT: C 521 GLN cc_start: 0.8380 (OUTLIER) cc_final: 0.7989 (tp40) REVERT: C 523 ASN cc_start: 0.8622 (t0) cc_final: 0.8129 (t0) REVERT: C 528 TYR cc_start: 0.8236 (p90) cc_final: 0.7569 (p90) REVERT: C 530 ARG cc_start: 0.8073 (ttm110) cc_final: 0.7725 (ttp-110) REVERT: C 540 MET cc_start: 0.8151 (mmt) cc_final: 0.7779 (mmm) REVERT: D 119 LEU cc_start: 0.9155 (tp) cc_final: 0.8922 (tt) REVERT: D 127 MET cc_start: 0.8313 (mtp) cc_final: 0.7974 (mtp) REVERT: D 161 GLN cc_start: 0.8919 (tp40) cc_final: 0.8715 (tp-100) REVERT: D 227 PHE cc_start: 0.8383 (m-80) cc_final: 0.8086 (m-80) REVERT: D 249 GLU cc_start: 0.8407 (tm-30) cc_final: 0.7840 (tm-30) REVERT: D 284 PHE cc_start: 0.8887 (t80) cc_final: 0.8666 (t80) REVERT: D 290 GLU cc_start: 0.8477 (mm-30) cc_final: 0.8214 (mm-30) REVERT: D 336 GLU cc_start: 0.7385 (tp30) cc_final: 0.6892 (tp30) REVERT: D 342 GLU cc_start: 0.8012 (tp30) cc_final: 0.7740 (tp30) REVERT: D 374 GLU cc_start: 0.8877 (mp0) cc_final: 0.8557 (mp0) REVERT: D 402 MET cc_start: 0.8868 (tpt) cc_final: 0.8364 (tpp) REVERT: D 417 ASP cc_start: 0.9218 (m-30) cc_final: 0.8590 (t70) REVERT: D 452 LEU cc_start: 0.8668 (tp) cc_final: 0.8370 (mt) REVERT: D 460 LYS cc_start: 0.9166 (tttt) cc_final: 0.8651 (tptp) REVERT: D 489 LYS cc_start: 0.9273 (tttt) cc_final: 0.8648 (tptt) REVERT: D 494 ARG cc_start: 0.8771 (mmt180) cc_final: 0.8196 (mmt180) REVERT: E 127 MET cc_start: 0.9324 (mmm) cc_final: 0.8354 (tpp) REVERT: E 146 LEU cc_start: 0.9442 (tp) cc_final: 0.9078 (tp) REVERT: E 148 GLU cc_start: 0.8329 (mm-30) cc_final: 0.7996 (tp30) REVERT: E 154 MET cc_start: 0.7601 (OUTLIER) cc_final: 0.7330 (mmm) REVERT: E 300 MET cc_start: 0.8977 (mmm) cc_final: 0.8738 (mmt) REVERT: E 360 ASP cc_start: 0.8643 (OUTLIER) cc_final: 0.8026 (p0) REVERT: E 374 GLU cc_start: 0.8347 (mp0) cc_final: 0.7852 (mp0) REVERT: E 380 ASP cc_start: 0.8445 (t0) cc_final: 0.8083 (t70) REVERT: E 382 GLN cc_start: 0.8815 (mm-40) cc_final: 0.8469 (mp10) REVERT: E 383 LEU cc_start: 0.8929 (mm) cc_final: 0.8567 (mt) REVERT: E 406 ILE cc_start: 0.8566 (mm) cc_final: 0.8112 (mm) REVERT: E 453 GLU cc_start: 0.8725 (tp30) cc_final: 0.8427 (tp30) REVERT: E 478 ASP cc_start: 0.8637 (m-30) cc_final: 0.8284 (t0) REVERT: F 39 TYR cc_start: 0.7521 (OUTLIER) cc_final: 0.7224 (p90) REVERT: F 128 LEU cc_start: 0.8923 (mt) cc_final: 0.8618 (mt) REVERT: F 175 SER cc_start: 0.8533 (m) cc_final: 0.8142 (m) REVERT: F 226 ASN cc_start: 0.7427 (OUTLIER) cc_final: 0.6359 (p0) REVERT: F 234 MET cc_start: 0.8311 (mpp) cc_final: 0.8061 (mpp) REVERT: F 249 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8203 (mp0) REVERT: F 294 LEU cc_start: 0.8654 (tp) cc_final: 0.8409 (tp) REVERT: F 316 GLU cc_start: 0.8737 (tp30) cc_final: 0.8536 (tp30) REVERT: F 327 MET cc_start: 0.8994 (ttt) cc_final: 0.8596 (ttm) REVERT: F 328 TYR cc_start: 0.8894 (t80) cc_final: 0.8614 (t80) REVERT: F 355 THR cc_start: 0.8737 (m) cc_final: 0.8482 (p) REVERT: F 361 ILE cc_start: 0.8219 (tp) cc_final: 0.7788 (tt) REVERT: F 388 ILE cc_start: 0.8793 (mt) cc_final: 0.8346 (mm) REVERT: F 425 CYS cc_start: 0.8413 (m) cc_final: 0.7929 (m) REVERT: F 450 LEU cc_start: 0.8848 (mt) cc_final: 0.8626 (mt) REVERT: F 493 LYS cc_start: 0.8588 (mttp) cc_final: 0.8239 (mptt) REVERT: G 16 GLN cc_start: 0.9300 (tp-100) cc_final: 0.9100 (tm-30) REVERT: G 76 MET cc_start: 0.9048 (tpp) cc_final: 0.8596 (mmt) REVERT: G 127 LYS cc_start: 0.9545 (mmmt) cc_final: 0.9197 (mmtm) REVERT: G 143 TYR cc_start: 0.7356 (t80) cc_final: 0.6842 (t80) REVERT: G 294 TRP cc_start: 0.8902 (t60) cc_final: 0.8651 (t60) REVERT: G 295 ILE cc_start: 0.9529 (mt) cc_final: 0.9225 (tt) REVERT: G 312 LEU cc_start: 0.7593 (OUTLIER) cc_final: 0.7285 (pp) REVERT: H 31 ASN cc_start: 0.8665 (m-40) cc_final: 0.8383 (m-40) REVERT: H 46 GLN cc_start: 0.9089 (mt0) cc_final: 0.8885 (mp10) REVERT: H 50 LYS cc_start: 0.9384 (mttm) cc_final: 0.9056 (tppt) REVERT: H 53 GLU cc_start: 0.9097 (mt-10) cc_final: 0.8605 (mt-10) REVERT: H 86 ASN cc_start: 0.7935 (t0) cc_final: 0.7412 (t0) REVERT: H 155 PHE cc_start: 0.8362 (t80) cc_final: 0.7703 (t80) REVERT: H 178 PRO cc_start: 0.8640 (Cg_exo) cc_final: 0.8292 (Cg_endo) REVERT: H 181 GLU cc_start: 0.8760 (tp30) cc_final: 0.8485 (tp30) REVERT: H 202 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9020 (mm) REVERT: H 207 GLU cc_start: 0.8855 (tp30) cc_final: 0.8501 (tp30) REVERT: H 210 LYS cc_start: 0.9421 (tttm) cc_final: 0.8887 (ttpp) REVERT: H 212 ILE cc_start: 0.8903 (OUTLIER) cc_final: 0.8693 (tt) REVERT: H 213 LYS cc_start: 0.9481 (tttt) cc_final: 0.9271 (pttt) REVERT: I 29 GLU cc_start: 0.9271 (tt0) cc_final: 0.8506 (tp30) REVERT: I 73 SER cc_start: 0.9396 (t) cc_final: 0.9159 (p) REVERT: I 97 GLU cc_start: 0.9029 (mt-10) cc_final: 0.8683 (tm-30) REVERT: I 168 ASP cc_start: 0.7816 (t0) cc_final: 0.6478 (t0) REVERT: I 194 ASN cc_start: 0.9138 (t0) cc_final: 0.8460 (t0) REVERT: J 38 PHE cc_start: 0.9223 (OUTLIER) cc_final: 0.8783 (m-80) REVERT: J 69 LYS cc_start: 0.9208 (mtmm) cc_final: 0.8742 (ptpt) REVERT: J 89 ASP cc_start: 0.8711 (m-30) cc_final: 0.8277 (p0) REVERT: J 93 ASP cc_start: 0.8791 (t0) cc_final: 0.7797 (t0) REVERT: J 125 TYR cc_start: 0.8774 (m-10) cc_final: 0.8117 (m-80) REVERT: J 126 GLN cc_start: 0.8833 (OUTLIER) cc_final: 0.8476 (tt0) REVERT: J 129 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7886 (mm-30) REVERT: J 155 TYR cc_start: 0.9146 (t80) cc_final: 0.8665 (t80) REVERT: J 189 LYS cc_start: 0.8726 (mttt) cc_final: 0.8338 (mtpp) REVERT: J 206 GLN cc_start: 0.8748 (mt0) cc_final: 0.8155 (mt0) REVERT: K 67 GLN cc_start: 0.9224 (tp-100) cc_final: 0.8884 (tp-100) REVERT: K 76 MET cc_start: 0.9203 (mmm) cc_final: 0.8891 (mmm) REVERT: K 78 GLN cc_start: 0.9032 (OUTLIER) cc_final: 0.8806 (pp30) REVERT: K 121 LEU cc_start: 0.9237 (tp) cc_final: 0.8885 (tp) REVERT: K 208 MET cc_start: 0.8929 (tpp) cc_final: 0.8610 (tpp) REVERT: L 27 GLU cc_start: 0.7935 (tt0) cc_final: 0.7485 (tt0) REVERT: L 47 GLU cc_start: 0.8576 (mt-10) cc_final: 0.8039 (mp0) REVERT: L 58 ARG cc_start: 0.8463 (ttp-170) cc_final: 0.8146 (ttp-170) REVERT: L 91 ILE cc_start: 0.8547 (mm) cc_final: 0.8221 (mp) REVERT: M 15 GLU cc_start: 0.8144 (mt-10) cc_final: 0.7806 (tt0) REVERT: M 17 ARG cc_start: 0.9539 (ptp90) cc_final: 0.9227 (ptp-170) REVERT: M 26 ARG cc_start: 0.9461 (ptp-110) cc_final: 0.9243 (ptp-110) REVERT: M 47 TYR cc_start: 0.9218 (m-80) cc_final: 0.8916 (m-10) REVERT: M 74 GLU cc_start: 0.9140 (OUTLIER) cc_final: 0.8808 (pt0) REVERT: M 86 ASN cc_start: 0.9108 (m-40) cc_final: 0.8881 (p0) REVERT: M 102 PHE cc_start: 0.8813 (OUTLIER) cc_final: 0.8305 (m-80) REVERT: M 112 GLU cc_start: 0.8451 (tt0) cc_final: 0.7891 (tt0) REVERT: N 51 ARG cc_start: 0.8690 (ptm-80) cc_final: 0.8476 (ptm-80) REVERT: N 82 THR cc_start: 0.9328 (m) cc_final: 0.9033 (p) REVERT: N 83 ILE cc_start: 0.9321 (mt) cc_final: 0.8956 (pt) REVERT: N 86 ASN cc_start: 0.9088 (m-40) cc_final: 0.8783 (m110) REVERT: N 90 GLN cc_start: 0.8873 (OUTLIER) cc_final: 0.8482 (tp40) REVERT: O 81 MET cc_start: 0.9455 (mtp) cc_final: 0.8981 (ptp) REVERT: O 84 LEU cc_start: 0.9459 (mm) cc_final: 0.9220 (mm) REVERT: O 91 ASN cc_start: 0.8892 (m-40) cc_final: 0.8210 (m-40) REVERT: O 105 ASP cc_start: 0.8556 (t0) cc_final: 0.7977 (p0) REVERT: O 115 ARG cc_start: 0.7810 (mtm180) cc_final: 0.6959 (mtt180) REVERT: P 77 PHE cc_start: 0.8878 (m-80) cc_final: 0.8505 (m-80) REVERT: P 100 MET cc_start: 0.9273 (mmt) cc_final: 0.8838 (mmt) REVERT: P 140 MET cc_start: 0.7043 (OUTLIER) cc_final: 0.6767 (ptt) REVERT: P 148 LEU cc_start: 0.9592 (mt) cc_final: 0.9352 (mm) REVERT: P 167 TRP cc_start: 0.9430 (t-100) cc_final: 0.9151 (t-100) REVERT: P 208 MET cc_start: 0.8721 (ptt) cc_final: 0.8140 (mtp) REVERT: P 228 MET cc_start: 0.9043 (mpp) cc_final: 0.8526 (mtp) REVERT: P 238 GLN cc_start: 0.9396 (pm20) cc_final: 0.9072 (pm20) REVERT: P 243 MET cc_start: 0.9124 (ttm) cc_final: 0.8751 (ptm) REVERT: P 279 GLU cc_start: 0.8965 (mm-30) cc_final: 0.8488 (tp30) REVERT: P 338 LEU cc_start: 0.9347 (OUTLIER) cc_final: 0.9088 (mm) REVERT: P 342 LEU cc_start: 0.9327 (mp) cc_final: 0.9079 (pp) REVERT: P 388 TYR cc_start: 0.9075 (m-10) cc_final: 0.8830 (m-10) REVERT: P 431 LEU cc_start: 0.8879 (mt) cc_final: 0.8405 (tp) REVERT: Q 44 LYS cc_start: 0.9391 (tppt) cc_final: 0.9078 (tppt) REVERT: Q 47 GLU cc_start: 0.8915 (mp0) cc_final: 0.8540 (pm20) REVERT: Q 60 TYR cc_start: 0.8794 (m-80) cc_final: 0.8588 (m-80) REVERT: Q 88 LEU cc_start: 0.8853 (tp) cc_final: 0.8626 (tp) REVERT: Q 90 GLU cc_start: 0.8765 (mm-30) cc_final: 0.8436 (mm-30) REVERT: Q 93 ARG cc_start: 0.8722 (mtp-110) cc_final: 0.7759 (mtp-110) REVERT: Q 125 ASP cc_start: 0.8674 (m-30) cc_final: 0.7326 (t0) REVERT: Q 129 LYS cc_start: 0.9011 (mttt) cc_final: 0.8316 (mtmm) REVERT: Q 133 LEU cc_start: 0.9436 (mt) cc_final: 0.9142 (mt) REVERT: Q 213 PHE cc_start: 0.8431 (m-80) cc_final: 0.8221 (m-80) REVERT: Q 246 LEU cc_start: 0.9171 (mt) cc_final: 0.8924 (pp) REVERT: R 32 CYS cc_start: 0.8878 (m) cc_final: 0.8557 (m) REVERT: R 42 LEU cc_start: 0.9200 (mp) cc_final: 0.8969 (mp) REVERT: R 60 TYR cc_start: 0.9079 (m-80) cc_final: 0.8743 (m-10) REVERT: R 76 ASN cc_start: 0.8562 (p0) cc_final: 0.7893 (m110) REVERT: R 77 ASP cc_start: 0.8044 (t0) cc_final: 0.7772 (t0) REVERT: R 90 GLU cc_start: 0.8825 (mm-30) cc_final: 0.8600 (tp30) REVERT: R 93 ARG cc_start: 0.8411 (mtp180) cc_final: 0.7873 (ttp80) REVERT: R 161 MET cc_start: 0.9127 (mtm) cc_final: 0.8911 (mtt) REVERT: R 178 LEU cc_start: 0.9161 (tt) cc_final: 0.8848 (tp) REVERT: R 181 LEU cc_start: 0.9121 (mt) cc_final: 0.8739 (pp) REVERT: R 197 TYR cc_start: 0.8590 (t80) cc_final: 0.8346 (t80) REVERT: R 225 LEU cc_start: 0.9097 (tp) cc_final: 0.8679 (tt) REVERT: R 229 MET cc_start: 0.8905 (mmp) cc_final: 0.8592 (mmp) REVERT: S 10 MET cc_start: 0.5876 (mmt) cc_final: 0.5491 (mmt) REVERT: S 61 ARG cc_start: 0.8552 (ttm110) cc_final: 0.8284 (ttp-110) REVERT: S 129 LYS cc_start: 0.9365 (mttp) cc_final: 0.8825 (mttt) REVERT: S 142 ASN cc_start: 0.8633 (t0) cc_final: 0.8342 (p0) REVERT: S 155 MET cc_start: 0.9141 (mtt) cc_final: 0.8635 (mpp) REVERT: S 157 SER cc_start: 0.9573 (m) cc_final: 0.9326 (p) REVERT: S 161 MET cc_start: 0.9318 (ttp) cc_final: 0.8976 (tmm) REVERT: S 162 GLN cc_start: 0.9466 (mm-40) cc_final: 0.8957 (tp40) REVERT: S 200 PHE cc_start: 0.9050 (t80) cc_final: 0.8515 (t80) REVERT: a 8 GLU cc_start: 0.7509 (mt-10) cc_final: 0.7118 (mt-10) REVERT: a 10 MET cc_start: 0.7592 (tpp) cc_final: 0.7218 (tpp) REVERT: a 16 PHE cc_start: 0.8160 (OUTLIER) cc_final: 0.7233 (m-80) REVERT: a 24 CYS cc_start: 0.9094 (m) cc_final: 0.8696 (t) REVERT: a 30 GLU cc_start: 0.6897 (mm-30) cc_final: 0.5393 (tp30) REVERT: a 50 LYS cc_start: 0.9300 (tptp) cc_final: 0.8968 (tptp) REVERT: a 58 CYS cc_start: 0.9174 (m) cc_final: 0.8752 (p) REVERT: a 62 ASP cc_start: 0.8677 (t0) cc_final: 0.8043 (t70) REVERT: a 73 ARG cc_start: 0.8394 (ttp80) cc_final: 0.8132 (ttp80) REVERT: a 102 GLU cc_start: 0.9258 (mm-30) cc_final: 0.8961 (mm-30) REVERT: a 103 LYS cc_start: 0.9521 (mtmm) cc_final: 0.9095 (mtmm) REVERT: a 107 GLU cc_start: 0.9038 (mt-10) cc_final: 0.8690 (tm-30) REVERT: a 124 GLU cc_start: 0.8934 (mt-10) cc_final: 0.8624 (pt0) REVERT: a 183 PHE cc_start: 0.8401 (OUTLIER) cc_final: 0.7563 (t80) REVERT: a 186 MET cc_start: 0.9305 (mmp) cc_final: 0.9027 (mmt) REVERT: a 269 GLN cc_start: 0.9356 (pt0) cc_final: 0.8861 (pm20) REVERT: a 296 LYS cc_start: 0.9487 (mttt) cc_final: 0.9277 (mmtp) REVERT: a 298 ARG cc_start: 0.9188 (mmm160) cc_final: 0.8758 (mmp80) REVERT: a 364 TYR cc_start: 0.8476 (t80) cc_final: 0.7880 (t80) REVERT: a 422 TRP cc_start: 0.8562 (t60) cc_final: 0.7887 (t60) REVERT: a 423 MET cc_start: 0.9328 (mmm) cc_final: 0.8828 (mmm) REVERT: a 538 MET cc_start: 0.8147 (mmm) cc_final: 0.7849 (tpp) REVERT: a 570 TYR cc_start: 0.7990 (m-10) cc_final: 0.7783 (m-80) REVERT: a 592 PHE cc_start: 0.8988 (m-80) cc_final: 0.8665 (m-10) REVERT: a 759 MET cc_start: 0.5980 (mmp) cc_final: 0.4720 (tmm) REVERT: a 804 LEU cc_start: 0.8979 (tp) cc_final: 0.8765 (tp) REVERT: a 823 PHE cc_start: 0.7195 (t80) cc_final: 0.6801 (t80) REVERT: a 824 LEU cc_start: 0.8924 (mt) cc_final: 0.8708 (mt) REVERT: b 9 LEU cc_start: 0.8835 (tp) cc_final: 0.8504 (tp) REVERT: b 29 PHE cc_start: 0.8199 (m-80) cc_final: 0.7801 (m-80) REVERT: b 48 MET cc_start: 0.8873 (ttp) cc_final: 0.8134 (ttp) REVERT: c 264 TRP cc_start: 0.8817 (t60) cc_final: 0.8557 (t60) REVERT: c 275 GLU cc_start: 0.8427 (tm-30) cc_final: 0.8213 (tm-30) REVERT: c 276 TRP cc_start: 0.8386 (m100) cc_final: 0.7542 (m100) REVERT: c 335 THR cc_start: 0.8520 (OUTLIER) cc_final: 0.8132 (p) REVERT: c 360 ILE cc_start: 0.8799 (mm) cc_final: 0.8553 (mt) REVERT: c 434 THR cc_start: 0.8970 (m) cc_final: 0.8366 (p) REVERT: c 448 ARG cc_start: 0.7405 (mtp85) cc_final: 0.6313 (mtt180) REVERT: d 48 HIS cc_start: 0.7504 (m90) cc_final: 0.6996 (m170) REVERT: d 86 ARG cc_start: 0.8704 (tpt90) cc_final: 0.7216 (tpt90) REVERT: d 114 THR cc_start: 0.8951 (m) cc_final: 0.8711 (p) REVERT: d 119 GLN cc_start: 0.8330 (mp10) cc_final: 0.7870 (mp10) REVERT: d 171 GLN cc_start: 0.8322 (tt0) cc_final: 0.7809 (pp30) REVERT: d 191 GLU cc_start: 0.8107 (tm-30) cc_final: 0.7631 (tm-30) REVERT: d 241 PHE cc_start: 0.8852 (m-10) cc_final: 0.8444 (m-80) REVERT: d 263 GLN cc_start: 0.8251 (mt0) cc_final: 0.7996 (mt0) REVERT: d 347 TYR cc_start: 0.7453 (p90) cc_final: 0.7045 (p90) REVERT: e 27 PHE cc_start: 0.8863 (m-10) cc_final: 0.8510 (m-10) REVERT: e 63 LEU cc_start: 0.9197 (mm) cc_final: 0.8835 (tt) REVERT: g 53 MET cc_start: 0.7616 (mmm) cc_final: 0.6985 (tmm) REVERT: g 139 GLU cc_start: 0.8199 (tp30) cc_final: 0.7965 (tp30) REVERT: g 141 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8563 (mp) REVERT: h 23 MET cc_start: 0.9091 (tpt) cc_final: 0.8645 (tpt) REVERT: i 90 PHE cc_start: 0.8680 (m-80) cc_final: 0.7745 (m-80) REVERT: i 126 ARG cc_start: 0.8326 (mtp180) cc_final: 0.8122 (ttt90) REVERT: j 17 MET cc_start: 0.8253 (OUTLIER) cc_final: 0.8003 (mtp) REVERT: j 44 MET cc_start: 0.8788 (ttp) cc_final: 0.8528 (ttp) REVERT: j 47 MET cc_start: 0.8271 (tpp) cc_final: 0.7974 (tpp) REVERT: k 54 LYS cc_start: 0.8598 (tptt) cc_final: 0.7989 (tptt) REVERT: l 54 LYS cc_start: 0.7758 (mttt) cc_final: 0.7173 (mmtt) REVERT: l 126 ARG cc_start: 0.7712 (tpt170) cc_final: 0.7433 (ttm-80) REVERT: m 78 ASN cc_start: 0.8398 (p0) cc_final: 0.7812 (p0) REVERT: m 85 THR cc_start: 0.8356 (p) cc_final: 0.7880 (t) REVERT: m 90 PHE cc_start: 0.7764 (m-80) cc_final: 0.7514 (m-80) REVERT: m 128 PHE cc_start: 0.8257 (t80) cc_final: 0.8014 (t80) REVERT: n 108 PHE cc_start: 0.8321 (t80) cc_final: 0.7965 (t80) REVERT: n 155 LYS cc_start: 0.7534 (tptp) cc_final: 0.7028 (tptm) REVERT: o 17 MET cc_start: 0.8627 (mmm) cc_final: 0.8406 (mmp) REVERT: o 133 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.9100 (mm) REVERT: o 144 TYR cc_start: 0.8715 (m-80) cc_final: 0.8370 (m-80) REVERT: p 294 ASN cc_start: 0.8859 (t0) cc_final: 0.8331 (t0) REVERT: p 300 ASN cc_start: 0.9060 (p0) cc_final: 0.8218 (p0) outliers start: 282 outliers final: 220 residues processed: 2187 average time/residue: 0.6720 time to fit residues: 2506.7955 Evaluate side-chains 2240 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 245 poor density : 1995 time to evaluate : 6.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 167 MET Chi-restraints excluded: chain A residue 188 SER Chi-restraints excluded: chain A residue 346 MET Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 466 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 545 ILE Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 262 SER Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 520 LEU Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 164 HIS Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 266 TYR Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 504 THR Chi-restraints excluded: chain C residue 513 LYS Chi-restraints excluded: chain C residue 521 GLN Chi-restraints excluded: chain D residue 118 ILE Chi-restraints excluded: chain D residue 177 ILE Chi-restraints excluded: chain D residue 226 ASN Chi-restraints excluded: chain D residue 355 THR Chi-restraints excluded: chain D residue 449 LEU Chi-restraints excluded: chain D residue 495 ILE Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 85 GLN Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 154 MET Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 310 VAL Chi-restraints excluded: chain E residue 360 ASP Chi-restraints excluded: chain E residue 399 SER Chi-restraints excluded: chain E residue 477 LEU Chi-restraints excluded: chain F residue 39 TYR Chi-restraints excluded: chain F residue 154 MET Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 207 CYS Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 469 GLU Chi-restraints excluded: chain F residue 491 MET Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain G residue 341 HIS Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 91 GLN Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 99 ASP Chi-restraints excluded: chain H residue 159 ASP Chi-restraints excluded: chain H residue 174 HIS Chi-restraints excluded: chain H residue 202 LEU Chi-restraints excluded: chain H residue 212 ILE Chi-restraints excluded: chain I residue 95 LEU Chi-restraints excluded: chain I residue 127 LEU Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 196 LEU Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 126 GLN Chi-restraints excluded: chain J residue 192 VAL Chi-restraints excluded: chain J residue 215 LEU Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 78 GLN Chi-restraints excluded: chain K residue 95 LEU Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 74 GLU Chi-restraints excluded: chain M residue 102 PHE Chi-restraints excluded: chain N residue 90 GLN Chi-restraints excluded: chain N residue 95 VAL Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain N residue 107 ARG Chi-restraints excluded: chain O residue 82 THR Chi-restraints excluded: chain O residue 87 TYR Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 106 ILE Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 96 MET Chi-restraints excluded: chain P residue 140 MET Chi-restraints excluded: chain P residue 163 TYR Chi-restraints excluded: chain P residue 338 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain Q residue 99 SER Chi-restraints excluded: chain Q residue 132 GLN Chi-restraints excluded: chain Q residue 152 LEU Chi-restraints excluded: chain Q residue 175 ILE Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain R residue 14 THR Chi-restraints excluded: chain R residue 46 ARG Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 188 MET Chi-restraints excluded: chain R residue 194 ASP Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain R residue 246 LEU Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 91 LEU Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain a residue 16 PHE Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 183 PHE Chi-restraints excluded: chain a residue 191 CYS Chi-restraints excluded: chain a residue 307 LEU Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 320 ILE Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 378 VAL Chi-restraints excluded: chain a residue 464 TYR Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 730 LEU Chi-restraints excluded: chain a residue 734 SER Chi-restraints excluded: chain a residue 755 VAL Chi-restraints excluded: chain a residue 809 VAL Chi-restraints excluded: chain a residue 810 GLU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 20 ILE Chi-restraints excluded: chain b residue 24 ILE Chi-restraints excluded: chain b residue 39 TRP Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 93 SER Chi-restraints excluded: chain b residue 105 ILE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 122 ASP Chi-restraints excluded: chain b residue 126 ILE Chi-restraints excluded: chain b residue 129 ARG Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 193 VAL Chi-restraints excluded: chain c residue 274 ASP Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 335 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 373 LYS Chi-restraints excluded: chain c residue 380 THR Chi-restraints excluded: chain c residue 381 ASN Chi-restraints excluded: chain c residue 382 VAL Chi-restraints excluded: chain c residue 442 SER Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 36 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain d residue 72 ASP Chi-restraints excluded: chain d residue 109 VAL Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 157 ASP Chi-restraints excluded: chain d residue 198 THR Chi-restraints excluded: chain d residue 244 CYS Chi-restraints excluded: chain d residue 259 ASP Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 72 THR Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain g residue 28 MET Chi-restraints excluded: chain g residue 52 ILE Chi-restraints excluded: chain g residue 97 LEU Chi-restraints excluded: chain g residue 102 SER Chi-restraints excluded: chain g residue 141 LEU Chi-restraints excluded: chain g residue 150 LEU Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 21 SER Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 74 VAL Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 133 LEU Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain h residue 141 LEU Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 115 ASP Chi-restraints excluded: chain i residue 134 ILE Chi-restraints excluded: chain j residue 17 MET Chi-restraints excluded: chain j residue 20 SER Chi-restraints excluded: chain j residue 21 SER Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 82 ASP Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 121 THR Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 75 LEU Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 112 ILE Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain k residue 154 THR Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 55 SER Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 98 SER Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 136 ILE Chi-restraints excluded: chain l residue 143 LEU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 20 SER Chi-restraints excluded: chain n residue 87 TYR Chi-restraints excluded: chain n residue 112 ILE Chi-restraints excluded: chain n residue 113 VAL Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain o residue 21 SER Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 67 ILE Chi-restraints excluded: chain o residue 81 THR Chi-restraints excluded: chain o residue 133 LEU Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 534 optimal weight: 0.9990 chunk 861 optimal weight: 0.9990 chunk 525 optimal weight: 0.0470 chunk 408 optimal weight: 0.9980 chunk 598 optimal weight: 0.3980 chunk 903 optimal weight: 1.9990 chunk 831 optimal weight: 3.9990 chunk 719 optimal weight: 0.0170 chunk 74 optimal weight: 2.9990 chunk 555 optimal weight: 2.9990 chunk 441 optimal weight: 0.9980 overall best weight: 0.4916 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 GLN D 200 ASN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 465 GLN ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 85 GLN ** I 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 78 GLN ** K 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 194 ASN ** a 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 762 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 152 ASN ** f 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7870 moved from start: 0.6131 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 73259 Z= 0.227 Angle : 0.776 19.705 98986 Z= 0.386 Chirality : 0.046 0.522 11234 Planarity : 0.005 0.056 12666 Dihedral : 4.921 125.807 9935 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 18.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 3.13 % Allowed : 24.43 % Favored : 72.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.37 (0.09), residues: 9084 helix: 0.70 (0.07), residues: 5499 sheet: -0.60 (0.18), residues: 790 loop : -0.15 (0.12), residues: 2795 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP C 567 HIS 0.022 0.001 HIS E 363 PHE 0.058 0.002 PHE f 33 TYR 0.046 0.002 TYR E 39 ARG 0.014 0.001 ARG L 53 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18168 Ramachandran restraints generated. 9084 Oldfield, 0 Emsley, 9084 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2322 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 2078 time to evaluate : 6.533 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: A 203 LEU cc_start: 0.8655 (mt) cc_final: 0.8315 (mt) REVERT: A 224 ASN cc_start: 0.9286 (p0) cc_final: 0.9030 (p0) REVERT: A 265 LYS cc_start: 0.8059 (ptmt) cc_final: 0.7829 (ptmt) REVERT: A 371 ASP cc_start: 0.8310 (p0) cc_final: 0.8092 (p0) REVERT: A 411 SER cc_start: 0.9060 (t) cc_final: 0.8600 (p) REVERT: A 439 LEU cc_start: 0.8701 (mm) cc_final: 0.8454 (tp) REVERT: A 450 TRP cc_start: 0.8802 (p90) cc_final: 0.8391 (p90) REVERT: A 457 TYR cc_start: 0.8568 (m-80) cc_final: 0.8307 (m-10) REVERT: A 463 GLU cc_start: 0.8308 (tp30) cc_final: 0.8025 (tp30) REVERT: A 466 ASP cc_start: 0.8015 (OUTLIER) cc_final: 0.7617 (p0) REVERT: A 546 SER cc_start: 0.9574 (m) cc_final: 0.9133 (p) REVERT: A 550 MET cc_start: 0.9188 (mmm) cc_final: 0.8444 (mmm) REVERT: A 584 MET cc_start: 0.8230 (ptp) cc_final: 0.7946 (mpp) REVERT: A 586 PHE cc_start: 0.8353 (m-80) cc_final: 0.7975 (m-80) REVERT: A 598 LYS cc_start: 0.8480 (mptt) cc_final: 0.8228 (mmtt) REVERT: A 613 ARG cc_start: 0.8859 (ttp-110) cc_final: 0.8602 (mtm110) REVERT: B 30 THR cc_start: 0.9143 (m) cc_final: 0.8813 (p) REVERT: B 201 GLU cc_start: 0.8323 (tt0) cc_final: 0.7897 (tt0) REVERT: B 229 THR cc_start: 0.9480 (OUTLIER) cc_final: 0.9096 (p) REVERT: B 293 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7667 (mm-30) REVERT: B 306 MET cc_start: 0.8877 (tpp) cc_final: 0.8579 (tpp) REVERT: B 318 MET cc_start: 0.8826 (mmm) cc_final: 0.8609 (mmm) REVERT: B 388 ARG cc_start: 0.8890 (mtp180) cc_final: 0.8687 (mtp85) REVERT: B 405 SER cc_start: 0.8970 (m) cc_final: 0.8666 (p) REVERT: B 419 ASP cc_start: 0.8431 (t0) cc_final: 0.8206 (t70) REVERT: B 457 TYR cc_start: 0.7978 (m-80) cc_final: 0.7596 (m-80) REVERT: B 458 MET cc_start: 0.8371 (mmt) cc_final: 0.8035 (tpt) REVERT: B 478 LYS cc_start: 0.9500 (mttt) cc_final: 0.9169 (mttt) REVERT: B 506 LYS cc_start: 0.9111 (mttt) cc_final: 0.8510 (ptmt) REVERT: B 511 VAL cc_start: 0.9586 (t) cc_final: 0.9148 (m) REVERT: B 534 PHE cc_start: 0.7909 (t80) cc_final: 0.7640 (t80) REVERT: B 540 MET cc_start: 0.8298 (mmm) cc_final: 0.7604 (mmm) REVERT: B 548 TYR cc_start: 0.9113 (t80) cc_final: 0.8499 (t80) REVERT: B 584 MET cc_start: 0.8900 (ptp) cc_final: 0.8340 (ptp) REVERT: B 603 GLN cc_start: 0.9137 (tp40) cc_final: 0.8768 (tp-100) REVERT: C 34 MET cc_start: 0.9055 (mmm) cc_final: 0.8828 (ttm) REVERT: C 39 MET cc_start: 0.8348 (OUTLIER) cc_final: 0.8122 (ttt) REVERT: C 69 GLU cc_start: 0.8283 (tp30) cc_final: 0.7898 (tp30) REVERT: C 84 LYS cc_start: 0.8965 (mtpt) cc_final: 0.8656 (mtmm) REVERT: C 95 MET cc_start: 0.7878 (mmt) cc_final: 0.7087 (mmm) REVERT: C 99 PHE cc_start: 0.8828 (m-80) cc_final: 0.8263 (m-10) REVERT: C 188 SER cc_start: 0.9118 (m) cc_final: 0.8664 (p) REVERT: C 189 ASP cc_start: 0.7542 (m-30) cc_final: 0.6947 (m-30) REVERT: C 206 VAL cc_start: 0.9128 (t) cc_final: 0.8805 (m) REVERT: C 254 CYS cc_start: 0.7947 (m) cc_final: 0.7084 (m) REVERT: C 270 ASP cc_start: 0.7769 (m-30) cc_final: 0.7230 (m-30) REVERT: C 419 ASP cc_start: 0.7999 (m-30) cc_final: 0.7422 (m-30) REVERT: C 465 TYR cc_start: 0.8717 (m-80) cc_final: 0.8321 (m-80) REVERT: C 478 LYS cc_start: 0.8823 (mttt) cc_final: 0.8521 (tptt) REVERT: C 487 GLU cc_start: 0.9068 (tp30) cc_final: 0.8783 (pt0) REVERT: C 488 ASP cc_start: 0.9254 (m-30) cc_final: 0.8743 (m-30) REVERT: C 521 GLN cc_start: 0.8356 (OUTLIER) cc_final: 0.7948 (tp40) REVERT: C 523 ASN cc_start: 0.8591 (t0) cc_final: 0.8091 (t0) REVERT: C 530 ARG cc_start: 0.8074 (ttm110) cc_final: 0.7725 (ttp-110) REVERT: C 540 MET cc_start: 0.8231 (mmt) cc_final: 0.7931 (mmm) REVERT: C 574 MET cc_start: 0.8037 (mtt) cc_final: 0.7079 (mpp) REVERT: D 119 LEU cc_start: 0.9158 (tp) cc_final: 0.8872 (tt) REVERT: D 127 MET cc_start: 0.8291 (mtp) cc_final: 0.7968 (mtp) REVERT: D 161 GLN cc_start: 0.8909 (tp40) cc_final: 0.8704 (tp-100) REVERT: D 169 MET cc_start: 0.8537 (tpp) cc_final: 0.8188 (tpp) REVERT: D 180 MET cc_start: 0.7822 (mmm) cc_final: 0.7329 (mmm) REVERT: D 227 PHE cc_start: 0.8335 (m-80) cc_final: 0.8046 (m-80) REVERT: D 249 GLU cc_start: 0.8389 (tm-30) cc_final: 0.7844 (tm-30) REVERT: D 270 GLU cc_start: 0.8274 (mt-10) cc_final: 0.7780 (mt-10) REVERT: D 284 PHE cc_start: 0.8858 (t80) cc_final: 0.8618 (t80) REVERT: D 290 GLU cc_start: 0.8491 (mm-30) cc_final: 0.8279 (mm-30) REVERT: D 336 GLU cc_start: 0.7353 (tp30) cc_final: 0.6842 (tp30) REVERT: D 342 GLU cc_start: 0.8011 (tp30) cc_final: 0.7761 (tp30) REVERT: D 374 GLU cc_start: 0.8763 (mp0) cc_final: 0.8484 (mp0) REVERT: D 402 MET cc_start: 0.8812 (tpt) cc_final: 0.8402 (tpp) REVERT: D 417 ASP cc_start: 0.9214 (m-30) cc_final: 0.8552 (t70) REVERT: D 452 LEU cc_start: 0.8666 (tp) cc_final: 0.8376 (mt) REVERT: D 460 LYS cc_start: 0.9147 (tttt) cc_final: 0.8628 (tptp) REVERT: D 489 LYS cc_start: 0.9306 (tttt) cc_final: 0.8624 (tppt) REVERT: D 494 ARG cc_start: 0.8790 (mmt180) cc_final: 0.8564 (mmt-90) REVERT: E 44 ARG cc_start: 0.8788 (mtt90) cc_final: 0.8576 (mmm-85) REVERT: E 127 MET cc_start: 0.9307 (mmm) cc_final: 0.8330 (tpp) REVERT: E 146 LEU cc_start: 0.9405 (tp) cc_final: 0.9043 (tp) REVERT: E 148 GLU cc_start: 0.8316 (mm-30) cc_final: 0.7987 (tp30) REVERT: E 154 MET cc_start: 0.7490 (OUTLIER) cc_final: 0.7167 (mmt) REVERT: E 237 ASN cc_start: 0.7453 (p0) cc_final: 0.7220 (p0) REVERT: E 239 GLU cc_start: 0.7847 (tm-30) cc_final: 0.7564 (tm-30) REVERT: E 250 GLU cc_start: 0.8391 (mt-10) cc_final: 0.8080 (mt-10) REVERT: E 300 MET cc_start: 0.8978 (mmm) cc_final: 0.8749 (mmt) REVERT: E 316 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7089 (mt-10) REVERT: E 360 ASP cc_start: 0.8514 (OUTLIER) cc_final: 0.8082 (p0) REVERT: E 374 GLU cc_start: 0.8299 (mp0) cc_final: 0.7672 (mp0) REVERT: E 380 ASP cc_start: 0.8445 (t0) cc_final: 0.8110 (t0) REVERT: E 382 GLN cc_start: 0.8748 (mm-40) cc_final: 0.8386 (mp10) REVERT: E 383 LEU cc_start: 0.8941 (mm) cc_final: 0.8356 (mt) REVERT: E 406 ILE cc_start: 0.8434 (mm) cc_final: 0.7968 (mm) REVERT: E 410 MET cc_start: 0.7699 (ptm) cc_final: 0.7125 (ptp) REVERT: E 453 GLU cc_start: 0.8717 (tp30) cc_final: 0.8416 (tp30) REVERT: E 478 ASP cc_start: 0.8631 (m-30) cc_final: 0.8303 (t0) REVERT: F 39 TYR cc_start: 0.7482 (OUTLIER) cc_final: 0.7135 (p90) REVERT: F 128 LEU cc_start: 0.8923 (mt) cc_final: 0.8643 (mt) REVERT: F 175 SER cc_start: 0.8532 (m) cc_final: 0.7911 (m) REVERT: F 226 ASN cc_start: 0.7413 (OUTLIER) cc_final: 0.6410 (p0) REVERT: F 234 MET cc_start: 0.8280 (mpp) cc_final: 0.8005 (mpp) REVERT: F 249 GLU cc_start: 0.8706 (mt-10) cc_final: 0.8186 (mp0) REVERT: F 294 LEU cc_start: 0.8591 (tp) cc_final: 0.8347 (tp) REVERT: F 316 GLU cc_start: 0.8735 (tp30) cc_final: 0.8525 (tp30) REVERT: F 327 MET cc_start: 0.8980 (ttt) cc_final: 0.8637 (ttm) REVERT: F 328 TYR cc_start: 0.8883 (t80) cc_final: 0.8605 (t80) REVERT: F 345 ASN cc_start: 0.8536 (m-40) cc_final: 0.8251 (m110) REVERT: F 355 THR cc_start: 0.8765 (m) cc_final: 0.8471 (p) REVERT: F 361 ILE cc_start: 0.8150 (tp) cc_final: 0.7703 (tt) REVERT: F 388 ILE cc_start: 0.8761 (mt) cc_final: 0.8304 (mm) REVERT: F 410 MET cc_start: 0.8027 (mpp) cc_final: 0.7381 (ptp) REVERT: F 425 CYS cc_start: 0.8273 (m) cc_final: 0.7825 (m) REVERT: F 450 LEU cc_start: 0.8858 (mt) cc_final: 0.8656 (mt) REVERT: F 493 LYS cc_start: 0.8576 (mttp) cc_final: 0.8221 (mptt) REVERT: G 76 MET cc_start: 0.9021 (tpp) cc_final: 0.8605 (mmt) REVERT: G 127 LYS cc_start: 0.9540 (mmmt) cc_final: 0.9194 (mmtm) REVERT: G 143 TYR cc_start: 0.7457 (t80) cc_final: 0.6923 (t80) REVERT: G 291 PHE cc_start: 0.8725 (t80) cc_final: 0.8384 (t80) REVERT: G 294 TRP cc_start: 0.8897 (t60) cc_final: 0.8627 (t60) REVERT: G 295 ILE cc_start: 0.9517 (mt) cc_final: 0.9263 (tt) REVERT: G 312 LEU cc_start: 0.7605 (OUTLIER) cc_final: 0.7299 (pp) REVERT: H 16 GLN cc_start: 0.8318 (tt0) cc_final: 0.8060 (tm-30) REVERT: H 31 ASN cc_start: 0.8668 (m-40) cc_final: 0.8401 (m-40) REVERT: H 46 GLN cc_start: 0.9102 (mt0) cc_final: 0.8880 (mp10) REVERT: H 50 LYS cc_start: 0.9386 (mttm) cc_final: 0.9067 (tppt) REVERT: H 53 GLU cc_start: 0.9103 (mt-10) cc_final: 0.8700 (mt-10) REVERT: H 86 ASN cc_start: 0.7953 (t0) cc_final: 0.7466 (t0) REVERT: H 155 PHE cc_start: 0.8341 (t80) cc_final: 0.7713 (t80) REVERT: H 160 GLU cc_start: 0.8719 (tm-30) cc_final: 0.8445 (pp20) REVERT: H 178 PRO cc_start: 0.8654 (Cg_exo) cc_final: 0.8301 (Cg_endo) REVERT: H 181 GLU cc_start: 0.8756 (tp30) cc_final: 0.8479 (tp30) REVERT: H 207 GLU cc_start: 0.8863 (tp30) cc_final: 0.8438 (tp30) REVERT: H 210 LYS cc_start: 0.9413 (tttm) cc_final: 0.8813 (ttpp) REVERT: H 213 LYS cc_start: 0.9469 (tttt) cc_final: 0.9247 (pttt) REVERT: I 73 SER cc_start: 0.9400 (t) cc_final: 0.9165 (p) REVERT: I 97 GLU cc_start: 0.9027 (mt-10) cc_final: 0.8689 (tm-30) REVERT: I 168 ASP cc_start: 0.7769 (t0) cc_final: 0.6390 (t0) REVERT: I 194 ASN cc_start: 0.9110 (t0) cc_final: 0.8452 (t0) REVERT: J 38 PHE cc_start: 0.9224 (OUTLIER) cc_final: 0.8867 (m-80) REVERT: J 69 LYS cc_start: 0.9221 (mtmm) cc_final: 0.8741 (ptpt) REVERT: J 89 ASP cc_start: 0.8716 (m-30) cc_final: 0.8286 (p0) REVERT: J 92 THR cc_start: 0.9067 (p) cc_final: 0.8616 (t) REVERT: J 96 ASN cc_start: 0.9148 (m-40) cc_final: 0.8408 (m110) REVERT: J 125 TYR cc_start: 0.8781 (m-10) cc_final: 0.8104 (m-80) REVERT: J 129 GLU cc_start: 0.8083 (mm-30) cc_final: 0.7843 (mm-30) REVERT: J 155 TYR cc_start: 0.9115 (t80) cc_final: 0.8635 (t80) REVERT: J 189 LYS cc_start: 0.8702 (mttt) cc_final: 0.8341 (mtpp) REVERT: J 206 GLN cc_start: 0.8694 (mt0) cc_final: 0.8231 (mt0) REVERT: K 67 GLN cc_start: 0.9241 (tp-100) cc_final: 0.8915 (tp-100) REVERT: K 76 MET cc_start: 0.9225 (mmm) cc_final: 0.8999 (mmm) REVERT: K 78 GLN cc_start: 0.9056 (OUTLIER) cc_final: 0.8780 (pp30) REVERT: K 121 LEU cc_start: 0.9214 (tp) cc_final: 0.8854 (tp) REVERT: K 143 LEU cc_start: 0.9573 (mt) cc_final: 0.8898 (tt) REVERT: K 208 MET cc_start: 0.8930 (tpp) cc_final: 0.8637 (tpp) REVERT: L 27 GLU cc_start: 0.7913 (tt0) cc_final: 0.7466 (tt0) REVERT: L 47 GLU cc_start: 0.8475 (mt-10) cc_final: 0.7973 (mp0) REVERT: L 58 ARG cc_start: 0.8437 (ttp-170) cc_final: 0.8120 (ttp-170) REVERT: L 83 ARG cc_start: 0.8447 (mpp-170) cc_final: 0.8200 (mpp-170) REVERT: L 91 ILE cc_start: 0.8512 (mm) cc_final: 0.8091 (mp) REVERT: M 26 ARG cc_start: 0.9469 (ptp-110) cc_final: 0.9221 (ptp-110) REVERT: M 74 GLU cc_start: 0.9128 (OUTLIER) cc_final: 0.8851 (pt0) REVERT: M 86 ASN cc_start: 0.9112 (m-40) cc_final: 0.8862 (p0) REVERT: M 102 PHE cc_start: 0.8813 (OUTLIER) cc_final: 0.8331 (m-80) REVERT: M 112 GLU cc_start: 0.8446 (tt0) cc_final: 0.7860 (tt0) REVERT: N 17 ARG cc_start: 0.9017 (ptt90) cc_final: 0.8397 (ptt90) REVERT: N 82 THR cc_start: 0.9300 (m) cc_final: 0.8998 (p) REVERT: N 83 ILE cc_start: 0.9231 (mt) cc_final: 0.9023 (tt) REVERT: N 86 ASN cc_start: 0.9075 (m-40) cc_final: 0.8770 (m110) REVERT: N 90 GLN cc_start: 0.8873 (OUTLIER) cc_final: 0.8480 (tp40) REVERT: O 81 MET cc_start: 0.9445 (mtp) cc_final: 0.9059 (mtm) REVERT: O 84 LEU cc_start: 0.9436 (mm) cc_final: 0.9197 (mm) REVERT: O 91 ASN cc_start: 0.8906 (m-40) cc_final: 0.8232 (m-40) REVERT: O 105 ASP cc_start: 0.8562 (t0) cc_final: 0.7971 (p0) REVERT: P 77 PHE cc_start: 0.8871 (m-80) cc_final: 0.8511 (m-80) REVERT: P 81 MET cc_start: 0.8829 (ppp) cc_final: 0.8556 (ppp) REVERT: P 100 MET cc_start: 0.9268 (mmt) cc_final: 0.8874 (mmt) REVERT: P 140 MET cc_start: 0.6914 (OUTLIER) cc_final: 0.6667 (ptt) REVERT: P 148 LEU cc_start: 0.9581 (mt) cc_final: 0.9350 (mm) REVERT: P 167 TRP cc_start: 0.9397 (t-100) cc_final: 0.9130 (t-100) REVERT: P 228 MET cc_start: 0.9046 (mpp) cc_final: 0.8517 (mtp) REVERT: P 243 MET cc_start: 0.9094 (ttm) cc_final: 0.8718 (ptm) REVERT: P 279 GLU cc_start: 0.8955 (mm-30) cc_final: 0.8509 (tp30) REVERT: P 309 MET cc_start: 0.8369 (mtt) cc_final: 0.8032 (mmt) REVERT: P 338 LEU cc_start: 0.9333 (OUTLIER) cc_final: 0.9052 (mm) REVERT: P 342 LEU cc_start: 0.9295 (mp) cc_final: 0.9073 (pp) REVERT: P 388 TYR cc_start: 0.9038 (m-10) cc_final: 0.8787 (m-10) REVERT: P 431 LEU cc_start: 0.8905 (mt) cc_final: 0.8428 (tp) REVERT: Q 28 TYR cc_start: 0.8118 (t80) cc_final: 0.7496 (t80) REVERT: Q 44 LYS cc_start: 0.9399 (tppt) cc_final: 0.9175 (tppt) REVERT: Q 60 TYR cc_start: 0.8767 (m-80) cc_final: 0.8423 (m-80) REVERT: Q 61 ARG cc_start: 0.8376 (mmp80) cc_final: 0.7995 (mmp80) REVERT: Q 90 GLU cc_start: 0.8765 (mm-30) cc_final: 0.8506 (mm-30) REVERT: Q 125 ASP cc_start: 0.8663 (m-30) cc_final: 0.7335 (t0) REVERT: Q 129 LYS cc_start: 0.9014 (mttt) cc_final: 0.8282 (mtmm) REVERT: Q 133 LEU cc_start: 0.9451 (mt) cc_final: 0.9150 (mt) REVERT: R 32 CYS cc_start: 0.8868 (m) cc_final: 0.8540 (m) REVERT: R 42 LEU cc_start: 0.9226 (mp) cc_final: 0.8994 (mp) REVERT: R 46 ARG cc_start: 0.8416 (OUTLIER) cc_final: 0.8160 (mtm-85) REVERT: R 76 ASN cc_start: 0.8593 (p0) cc_final: 0.7884 (m110) REVERT: R 77 ASP cc_start: 0.7905 (t0) cc_final: 0.7643 (t0) REVERT: R 90 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8289 (mm-30) REVERT: R 93 ARG cc_start: 0.8426 (mtp180) cc_final: 0.7645 (ttp80) REVERT: R 161 MET cc_start: 0.9080 (mtm) cc_final: 0.8829 (mtt) REVERT: R 181 LEU cc_start: 0.9108 (mt) cc_final: 0.8738 (pp) REVERT: R 225 LEU cc_start: 0.9228 (tp) cc_final: 0.8914 (tt) REVERT: S 10 MET cc_start: 0.5635 (mmt) cc_final: 0.5134 (mmm) REVERT: S 33 MET cc_start: 0.8911 (tpp) cc_final: 0.8673 (mmm) REVERT: S 61 ARG cc_start: 0.8544 (ttm110) cc_final: 0.8274 (ttp-110) REVERT: S 90 GLU cc_start: 0.9013 (mt-10) cc_final: 0.8678 (pt0) REVERT: S 93 ARG cc_start: 0.8532 (ttp80) cc_final: 0.8199 (tmm-80) REVERT: S 121 LEU cc_start: 0.8462 (pt) cc_final: 0.8094 (pt) REVERT: S 129 LYS cc_start: 0.9348 (mttp) cc_final: 0.8862 (mttt) REVERT: S 142 ASN cc_start: 0.8636 (t0) cc_final: 0.8275 (p0) REVERT: S 155 MET cc_start: 0.9147 (mtt) cc_final: 0.8766 (ptp) REVERT: S 157 SER cc_start: 0.9576 (m) cc_final: 0.9339 (p) REVERT: S 161 MET cc_start: 0.9316 (ttp) cc_final: 0.8886 (tmm) REVERT: S 166 TYR cc_start: 0.9238 (m-80) cc_final: 0.8793 (m-80) REVERT: S 200 PHE cc_start: 0.9044 (t80) cc_final: 0.8806 (t80) REVERT: a 8 GLU cc_start: 0.7644 (mt-10) cc_final: 0.7329 (mt-10) REVERT: a 10 MET cc_start: 0.7549 (tpp) cc_final: 0.7130 (tpp) REVERT: a 16 PHE cc_start: 0.8134 (OUTLIER) cc_final: 0.7193 (m-80) REVERT: a 24 CYS cc_start: 0.9081 (m) cc_final: 0.8696 (t) REVERT: a 30 GLU cc_start: 0.6852 (mm-30) cc_final: 0.5337 (tp30) REVERT: a 50 LYS cc_start: 0.9263 (tptp) cc_final: 0.8964 (tptp) REVERT: a 62 ASP cc_start: 0.8646 (t0) cc_final: 0.8023 (t70) REVERT: a 73 ARG cc_start: 0.8375 (ttp80) cc_final: 0.8141 (ttp80) REVERT: a 102 GLU cc_start: 0.9269 (mm-30) cc_final: 0.8989 (mm-30) REVERT: a 103 LYS cc_start: 0.9526 (mtmm) cc_final: 0.9116 (mtmm) REVERT: a 107 GLU cc_start: 0.9042 (mt-10) cc_final: 0.8775 (tm-30) REVERT: a 124 GLU cc_start: 0.8945 (mt-10) cc_final: 0.8698 (pt0) REVERT: a 186 MET cc_start: 0.9330 (mmp) cc_final: 0.9075 (mmt) REVERT: a 296 LYS cc_start: 0.9462 (mttt) cc_final: 0.9258 (mmtp) REVERT: a 298 ARG cc_start: 0.9214 (mmm160) cc_final: 0.8743 (mmp80) REVERT: a 364 TYR cc_start: 0.8448 (t80) cc_final: 0.7821 (t80) REVERT: a 422 TRP cc_start: 0.8543 (t60) cc_final: 0.7850 (t60) REVERT: a 423 MET cc_start: 0.9307 (mmm) cc_final: 0.8815 (mmm) REVERT: a 444 PHE cc_start: 0.8727 (t80) cc_final: 0.8367 (t80) REVERT: a 538 MET cc_start: 0.8151 (mmm) cc_final: 0.7876 (tpp) REVERT: a 570 TYR cc_start: 0.7989 (m-10) cc_final: 0.7759 (m-80) REVERT: a 592 PHE cc_start: 0.8948 (m-80) cc_final: 0.8656 (m-10) REVERT: a 759 MET cc_start: 0.5997 (mmp) cc_final: 0.4702 (tmm) REVERT: a 805 ARG cc_start: 0.8149 (ttt90) cc_final: 0.7833 (ttt90) REVERT: a 823 PHE cc_start: 0.7286 (t80) cc_final: 0.6869 (t80) REVERT: a 824 LEU cc_start: 0.8770 (mt) cc_final: 0.8508 (mt) REVERT: b 29 PHE cc_start: 0.8091 (m-80) cc_final: 0.7616 (m-80) REVERT: b 48 MET cc_start: 0.8800 (ttp) cc_final: 0.8068 (ttp) REVERT: c 264 TRP cc_start: 0.8740 (t60) cc_final: 0.8439 (t60) REVERT: c 275 GLU cc_start: 0.8548 (tm-30) cc_final: 0.8264 (tm-30) REVERT: c 276 TRP cc_start: 0.8350 (m100) cc_final: 0.7376 (m100) REVERT: c 277 LYS cc_start: 0.8177 (mtpp) cc_final: 0.7672 (mtpt) REVERT: c 335 THR cc_start: 0.8566 (OUTLIER) cc_final: 0.8191 (p) REVERT: c 360 ILE cc_start: 0.8717 (mm) cc_final: 0.8471 (mt) REVERT: c 434 THR cc_start: 0.8924 (m) cc_final: 0.8432 (p) REVERT: c 448 ARG cc_start: 0.7381 (mtp85) cc_final: 0.6312 (mtt180) REVERT: d 48 HIS cc_start: 0.7492 (m90) cc_final: 0.6999 (m170) REVERT: d 86 ARG cc_start: 0.8678 (tpt90) cc_final: 0.7146 (tpt90) REVERT: d 114 THR cc_start: 0.8960 (m) cc_final: 0.8735 (p) REVERT: d 119 GLN cc_start: 0.8354 (mp10) cc_final: 0.7890 (mp10) REVERT: d 232 LEU cc_start: 0.8965 (mp) cc_final: 0.8343 (mp) REVERT: d 263 GLN cc_start: 0.8216 (mt0) cc_final: 0.8004 (mt0) REVERT: e 27 PHE cc_start: 0.8841 (m-10) cc_final: 0.8497 (m-10) REVERT: e 63 LEU cc_start: 0.9183 (mm) cc_final: 0.8831 (tt) REVERT: g 139 GLU cc_start: 0.8256 (tp30) cc_final: 0.8032 (tp30) REVERT: g 141 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8577 (mp) REVERT: h 17 MET cc_start: 0.8960 (mmp) cc_final: 0.8525 (mpp) REVERT: i 53 MET cc_start: 0.7843 (mmp) cc_final: 0.7611 (mmm) REVERT: i 90 PHE cc_start: 0.8619 (m-80) cc_final: 0.7676 (m-80) REVERT: i 126 ARG cc_start: 0.8320 (mtp180) cc_final: 0.8115 (ttt90) REVERT: j 17 MET cc_start: 0.8153 (OUTLIER) cc_final: 0.7943 (mtp) REVERT: j 20 SER cc_start: 0.8886 (OUTLIER) cc_final: 0.8661 (p) REVERT: j 26 SER cc_start: 0.8911 (OUTLIER) cc_final: 0.8391 (p) REVERT: j 44 MET cc_start: 0.8755 (ttp) cc_final: 0.8522 (ttp) REVERT: j 47 MET cc_start: 0.8363 (tpp) cc_final: 0.7997 (tpp) REVERT: j 119 ARG cc_start: 0.8422 (mtt180) cc_final: 0.8030 (mtt180) REVERT: k 54 LYS cc_start: 0.8595 (tptt) cc_final: 0.8007 (tptt) REVERT: l 126 ARG cc_start: 0.7636 (tpt170) cc_final: 0.7361 (ttm-80) REVERT: m 78 ASN cc_start: 0.8386 (p0) cc_final: 0.7975 (p0) REVERT: m 85 THR cc_start: 0.8375 (p) cc_final: 0.7964 (t) REVERT: m 90 PHE cc_start: 0.7678 (m-80) cc_final: 0.7298 (m-80) REVERT: m 128 PHE cc_start: 0.8254 (t80) cc_final: 0.7994 (t80) REVERT: m 135 LEU cc_start: 0.9366 (mm) cc_final: 0.9106 (mm) REVERT: n 47 MET cc_start: 0.7097 (mmt) cc_final: 0.6844 (mmp) REVERT: n 108 PHE cc_start: 0.8288 (t80) cc_final: 0.7971 (t80) REVERT: o 17 MET cc_start: 0.8633 (mmm) cc_final: 0.8382 (mmp) REVERT: o 133 LEU cc_start: 0.9345 (OUTLIER) cc_final: 0.9079 (mm) REVERT: o 144 TYR cc_start: 0.8619 (m-80) cc_final: 0.8274 (m-80) REVERT: p 294 ASN cc_start: 0.8866 (t0) cc_final: 0.8328 (t0) REVERT: p 300 ASN cc_start: 0.9039 (p0) cc_final: 0.8168 (p0) REVERT: p 301 LEU cc_start: 0.9095 (mt) cc_final: 0.8619 (tp) outliers start: 244 outliers final: 198 residues processed: 2188 average time/residue: 0.6904 time to fit residues: 2575.4614 Evaluate side-chains 2212 residues out of total 7785 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 1990 time to evaluate : 6.129 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 167 MET Chi-restraints excluded: chain A residue 188 SER Chi-restraints excluded: chain A residue 346 MET Chi-restraints excluded: chain A residue 466 ASP Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 545 ILE Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 262 SER Chi-restraints excluded: chain B residue 264 SER Chi-restraints excluded: chain B residue 392 VAL Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 466 ASP Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 71 SER Chi-restraints excluded: chain C residue 164 HIS Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 266 TYR Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 504 THR Chi-restraints excluded: chain C residue 513 LYS Chi-restraints excluded: chain C residue 521 GLN Chi-restraints excluded: chain D residue 118 ILE Chi-restraints excluded: chain D residue 177 ILE Chi-restraints excluded: chain D residue 226 ASN Chi-restraints excluded: chain D residue 355 THR Chi-restraints excluded: chain D residue 449 LEU Chi-restraints excluded: chain D residue 495 ILE Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 85 GLN Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 154 MET Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 310 VAL Chi-restraints excluded: chain E residue 360 ASP Chi-restraints excluded: chain E residue 399 SER Chi-restraints excluded: chain E residue 477 LEU Chi-restraints excluded: chain F residue 39 TYR Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 226 ASN Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 469 GLU Chi-restraints excluded: chain F residue 491 MET Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain G residue 341 HIS Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 91 GLN Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 99 ASP Chi-restraints excluded: chain H residue 159 ASP Chi-restraints excluded: chain H residue 174 HIS Chi-restraints excluded: chain I residue 95 LEU Chi-restraints excluded: chain I residue 127 LEU Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 196 LEU Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 192 VAL Chi-restraints excluded: chain J residue 215 LEU Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 78 GLN Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain L residue 14 GLU Chi-restraints excluded: chain L residue 46 ASN Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 74 GLU Chi-restraints excluded: chain M residue 102 PHE Chi-restraints excluded: chain N residue 90 GLN Chi-restraints excluded: chain N residue 95 VAL Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain N residue 107 ARG Chi-restraints excluded: chain O residue 106 ILE Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 140 MET Chi-restraints excluded: chain P residue 163 TYR Chi-restraints excluded: chain P residue 338 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 440 HIS Chi-restraints excluded: chain Q residue 14 THR Chi-restraints excluded: chain Q residue 132 GLN Chi-restraints excluded: chain Q residue 152 LEU Chi-restraints excluded: chain Q residue 175 ILE Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain R residue 14 THR Chi-restraints excluded: chain R residue 46 ARG Chi-restraints excluded: chain R residue 81 LEU Chi-restraints excluded: chain R residue 136 LEU Chi-restraints excluded: chain R residue 188 MET Chi-restraints excluded: chain R residue 194 ASP Chi-restraints excluded: chain R residue 217 LEU Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 91 LEU Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain a residue 16 PHE Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 183 PHE Chi-restraints excluded: chain a residue 191 CYS Chi-restraints excluded: chain a residue 307 LEU Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 319 LEU Chi-restraints excluded: chain a residue 320 ILE Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 378 VAL Chi-restraints excluded: chain a residue 464 TYR Chi-restraints excluded: chain a residue 590 LEU Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 734 SER Chi-restraints excluded: chain a residue 755 VAL Chi-restraints excluded: chain a residue 809 VAL Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 20 ILE Chi-restraints excluded: chain b residue 24 ILE Chi-restraints excluded: chain b residue 39 TRP Chi-restraints excluded: chain b residue 42 THR Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain b residue 75 SER Chi-restraints excluded: chain b residue 105 ILE Chi-restraints excluded: chain b residue 122 ASP Chi-restraints excluded: chain b residue 129 ARG Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 193 VAL Chi-restraints excluded: chain c residue 274 ASP Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 335 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 373 LYS Chi-restraints excluded: chain c residue 380 THR Chi-restraints excluded: chain c residue 381 ASN Chi-restraints excluded: chain c residue 382 VAL Chi-restraints excluded: chain c residue 442 SER Chi-restraints excluded: chain c residue 450 ASP Chi-restraints excluded: chain d residue 7 LEU Chi-restraints excluded: chain d residue 36 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain d residue 72 ASP Chi-restraints excluded: chain d residue 109 VAL Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 198 THR Chi-restraints excluded: chain d residue 244 CYS Chi-restraints excluded: chain d residue 259 ASP Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 72 THR Chi-restraints excluded: chain f residue 82 PHE Chi-restraints excluded: chain g residue 97 LEU Chi-restraints excluded: chain g residue 102 SER Chi-restraints excluded: chain g residue 141 LEU Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 74 VAL Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 140 VAL Chi-restraints excluded: chain h residue 141 LEU Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 134 ILE Chi-restraints excluded: chain j residue 17 MET Chi-restraints excluded: chain j residue 20 SER Chi-restraints excluded: chain j residue 26 SER Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 82 ASP Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 75 LEU Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 112 ILE Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain k residue 154 THR Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 55 SER Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 98 SER Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 136 ILE Chi-restraints excluded: chain l residue 143 LEU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 20 SER Chi-restraints excluded: chain n residue 87 TYR Chi-restraints excluded: chain n residue 112 ILE Chi-restraints excluded: chain n residue 113 VAL Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain o residue 21 SER Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 67 ILE Chi-restraints excluded: chain o residue 133 LEU Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 907 random chunks: chunk 571 optimal weight: 0.0470 chunk 766 optimal weight: 30.0000 chunk 220 optimal weight: 4.9990 chunk 663 optimal weight: 9.9990 chunk 106 optimal weight: 5.9990 chunk 199 optimal weight: 1.9990 chunk 720 optimal weight: 3.9990 chunk 301 optimal weight: 0.9990 chunk 740 optimal weight: 0.0170 chunk 91 optimal weight: 2.9990 chunk 132 optimal weight: 1.9990 overall best weight: 1.0122 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 573 HIS B 65 GLN B 603 GLN ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 221 ASN ** K 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 194 ASN ** a 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 762 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 338 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4075 r_free = 0.4075 target = 0.158824 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.113088 restraints weight = 131906.186| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3477 r_free = 0.3477 target = 0.113151 restraints weight = 77211.386| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.113846 restraints weight = 60497.769| |-----------------------------------------------------------------------------| r_work (final): 0.3467 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7929 moved from start: 0.6255 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 73259 Z= 0.260 Angle : 0.788 20.754 98986 Z= 0.393 Chirality : 0.046 0.413 11234 Planarity : 0.005 0.063 12666 Dihedral : 4.903 124.401 9935 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 18.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 3.37 % Allowed : 24.67 % Favored : 71.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.09), residues: 9084 helix: 0.69 (0.07), residues: 5494 sheet: -0.61 (0.18), residues: 794 loop : -0.17 (0.12), residues: 2796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP C 567 HIS 0.021 0.001 HIS E 363 PHE 0.052 0.002 PHE H 10 TYR 0.042 0.002 TYR E 39 ARG 0.014 0.001 ARG M 48 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34089.31 seconds wall clock time: 589 minutes 54.25 seconds (35394.25 seconds total)