Starting phenix.real_space_refine on Thu Mar 21 05:02:35 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aih_11796/03_2024/7aih_11796_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aih_11796/03_2024/7aih_11796.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aih_11796/03_2024/7aih_11796.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aih_11796/03_2024/7aih_11796.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aih_11796/03_2024/7aih_11796_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aih_11796/03_2024/7aih_11796_updated.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.014 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 6 6.06 5 P 1089 5.49 5 S 557 5.16 5 C 86759 2.51 5 N 25939 2.21 5 O 29317 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 36": "NH1" <-> "NH2" Residue "A ARG 99": "NH1" <-> "NH2" Residue "A PHE 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 122": "OE1" <-> "OE2" Residue "A ASP 325": "OD1" <-> "OD2" Residue "A ARG 333": "NH1" <-> "NH2" Residue "A GLU 371": "OE1" <-> "OE2" Residue "A GLU 386": "OE1" <-> "OE2" Residue "B GLU 69": "OE1" <-> "OE2" Residue "B ARG 77": "NH1" <-> "NH2" Residue "B GLU 117": "OE1" <-> "OE2" Residue "B GLU 119": "OE1" <-> "OE2" Residue "B GLU 120": "OE1" <-> "OE2" Residue "B ARG 293": "NH1" <-> "NH2" Residue "B GLU 330": "OE1" <-> "OE2" Residue "B GLU 339": "OE1" <-> "OE2" Residue "B ARG 359": "NH1" <-> "NH2" Residue "B GLU 407": "OE1" <-> "OE2" Residue "B GLU 409": "OE1" <-> "OE2" Residue "B ARG 423": "NH1" <-> "NH2" Residue "B ARG 428": "NH1" <-> "NH2" Residue "C GLU 78": "OE1" <-> "OE2" Residue "C GLU 104": "OE1" <-> "OE2" Residue "C ARG 126": "NH1" <-> "NH2" Residue "C GLU 147": "OE1" <-> "OE2" Residue "C GLU 176": "OE1" <-> "OE2" Residue "C GLU 177": "OE1" <-> "OE2" Residue "C GLU 190": "OE1" <-> "OE2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 36": "NH1" <-> "NH2" Residue "D ARG 40": "NH1" <-> "NH2" Residue "D ARG 88": "NH1" <-> "NH2" Residue "D ARG 93": "NH1" <-> "NH2" Residue "D ARG 123": "NH1" <-> "NH2" Residue "D ARG 136": "NH1" <-> "NH2" Residue "E GLU 20": "OE1" <-> "OE2" Residue "E GLU 71": "OE1" <-> "OE2" Residue "E ARG 115": "NH1" <-> "NH2" Residue "E GLU 135": "OE1" <-> "OE2" Residue "E GLU 174": "OE1" <-> "OE2" Residue "E GLU 232": "OE1" <-> "OE2" Residue "E GLU 256": "OE1" <-> "OE2" Residue "E GLU 257": "OE1" <-> "OE2" Residue "E GLU 304": "OE1" <-> "OE2" Residue "E ARG 323": "NH1" <-> "NH2" Residue "F GLU 9": "OE1" <-> "OE2" Residue "F GLU 106": "OE1" <-> "OE2" Residue "F GLU 123": "OE1" <-> "OE2" Residue "F GLU 137": "OE1" <-> "OE2" Residue "F ARG 154": "NH1" <-> "NH2" Residue "G TYR 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 135": "NH1" <-> "NH2" Residue "G GLU 144": "OE1" <-> "OE2" Residue "G ARG 150": "NH1" <-> "NH2" Residue "G ARG 174": "NH1" <-> "NH2" Residue "G GLU 210": "OE1" <-> "OE2" Residue "G GLU 224": "OE1" <-> "OE2" Residue "G GLU 247": "OE1" <-> "OE2" Residue "G GLU 270": "OE1" <-> "OE2" Residue "G GLU 278": "OE1" <-> "OE2" Residue "G GLU 281": "OE1" <-> "OE2" Residue "G ARG 293": "NH1" <-> "NH2" Residue "G GLU 303": "OE1" <-> "OE2" Residue "G ARG 307": "NH1" <-> "NH2" Residue "G ARG 315": "NH1" <-> "NH2" Residue "G ARG 322": "NH1" <-> "NH2" Residue "G ARG 368": "NH1" <-> "NH2" Residue "G ARG 373": "NH1" <-> "NH2" Residue "H ARG 24": "NH1" <-> "NH2" Residue "H ARG 30": "NH1" <-> "NH2" Residue "H GLU 89": "OE1" <-> "OE2" Residue "H ARG 101": "NH1" <-> "NH2" Residue "H GLU 139": "OE1" <-> "OE2" Residue "H ARG 158": "NH1" <-> "NH2" Residue "I ARG 137": "NH1" <-> "NH2" Residue "I GLU 220": "OE1" <-> "OE2" Residue "I GLU 261": "OE1" <-> "OE2" Residue "J GLU 36": "OE1" <-> "OE2" Residue "J GLU 63": "OE1" <-> "OE2" Residue "J ARG 67": "NH1" <-> "NH2" Residue "J GLU 97": "OE1" <-> "OE2" Residue "J GLU 123": "OE1" <-> "OE2" Residue "K TYR 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K ARG 48": "NH1" <-> "NH2" Residue "K GLU 52": "OE1" <-> "OE2" Residue "K GLU 58": "OE1" <-> "OE2" Residue "K ARG 150": "NH1" <-> "NH2" Residue "K GLU 153": "OE1" <-> "OE2" Residue "K ARG 164": "NH1" <-> "NH2" Residue "K ARG 170": "NH1" <-> "NH2" Residue "K GLU 171": "OE1" <-> "OE2" Residue "K ARG 174": "NH1" <-> "NH2" Residue "L PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 84": "OE1" <-> "OE2" Residue "L GLU 85": "OE1" <-> "OE2" Residue "L ARG 103": "NH1" <-> "NH2" Residue "L ARG 119": "NH1" <-> "NH2" Residue "L GLU 124": "OE1" <-> "OE2" Residue "L ARG 146": "NH1" <-> "NH2" Residue "M ARG 13": "NH1" <-> "NH2" Residue "M ARG 40": "NH1" <-> "NH2" Residue "M ARG 68": "NH1" <-> "NH2" Residue "M GLU 101": "OE1" <-> "OE2" Residue "M GLU 119": "OE1" <-> "OE2" Residue "M GLU 149": "OE1" <-> "OE2" Residue "M ARG 218": "NH1" <-> "NH2" Residue "N ARG 50": "NH1" <-> "NH2" Residue "N ARG 66": "NH1" <-> "NH2" Residue "N ARG 78": "NH1" <-> "NH2" Residue "N GLU 89": "OE1" <-> "OE2" Residue "N ARG 114": "NH1" <-> "NH2" Residue "N GLU 118": "OE1" <-> "OE2" Residue "N ARG 125": "NH1" <-> "NH2" Residue "N ARG 133": "NH1" <-> "NH2" Residue "N GLU 150": "OE1" <-> "OE2" Residue "N ARG 196": "NH1" <-> "NH2" Residue "N GLU 208": "OE1" <-> "OE2" Residue "N GLU 211": "OE1" <-> "OE2" Residue "O ARG 33": "NH1" <-> "NH2" Residue "O ARG 35": "NH1" <-> "NH2" Residue "O GLU 41": "OE1" <-> "OE2" Residue "O GLU 85": "OE1" <-> "OE2" Residue "O GLU 92": "OE1" <-> "OE2" Residue "O ARG 121": "NH1" <-> "NH2" Residue "O GLU 165": "OE1" <-> "OE2" Residue "O GLU 182": "OE1" <-> "OE2" Residue "O GLU 214": "OE1" <-> "OE2" Residue "O GLU 222": "OE1" <-> "OE2" Residue "O GLU 227": "OE1" <-> "OE2" Residue "O GLU 228": "OE1" <-> "OE2" Residue "O ARG 229": "NH1" <-> "NH2" Residue "O GLU 245": "OE1" <-> "OE2" Residue "O GLU 246": "OE1" <-> "OE2" Residue "O ARG 279": "NH1" <-> "NH2" Residue "O ARG 305": "NH1" <-> "NH2" Residue "O ARG 320": "NH1" <-> "NH2" Residue "P ARG 57": "NH1" <-> "NH2" Residue "P ARG 60": "NH1" <-> "NH2" Residue "P GLU 63": "OE1" <-> "OE2" Residue "P ARG 68": "NH1" <-> "NH2" Residue "P GLU 150": "OE1" <-> "OE2" Residue "P ARG 154": "NH1" <-> "NH2" Residue "P ARG 177": "NH1" <-> "NH2" Residue "Q GLU 18": "OE1" <-> "OE2" Residue "Q ARG 21": "NH1" <-> "NH2" Residue "Q ARG 48": "NH1" <-> "NH2" Residue "Q GLU 80": "OE1" <-> "OE2" Residue "Q GLU 124": "OE1" <-> "OE2" Residue "Q GLU 129": "OE1" <-> "OE2" Residue "Q GLU 154": "OE1" <-> "OE2" Residue "Q GLU 166": "OE1" <-> "OE2" Residue "Q ARG 218": "NH1" <-> "NH2" Residue "Q ARG 223": "NH1" <-> "NH2" Residue "R ARG 40": "NH1" <-> "NH2" Residue "R ARG 41": "NH1" <-> "NH2" Residue "R ARG 70": "NH1" <-> "NH2" Residue "R GLU 74": "OE1" <-> "OE2" Residue "R GLU 89": "OE1" <-> "OE2" Residue "R GLU 92": "OE1" <-> "OE2" Residue "R GLU 104": "OE1" <-> "OE2" Residue "R GLU 108": "OE1" <-> "OE2" Residue "R ARG 111": "NH1" <-> "NH2" Residue "R ARG 147": "NH1" <-> "NH2" Residue "R ARG 148": "NH1" <-> "NH2" Residue "R ARG 199": "NH1" <-> "NH2" Residue "R ARG 200": "NH1" <-> "NH2" Residue "R GLU 204": "OE1" <-> "OE2" Residue "R ARG 238": "NH1" <-> "NH2" Residue "R ARG 272": "NH1" <-> "NH2" Residue "R ARG 277": "NH1" <-> "NH2" Residue "R ARG 288": "NH1" <-> "NH2" Residue "R ARG 310": "NH1" <-> "NH2" Residue "R GLU 327": "OE1" <-> "OE2" Residue "R ARG 333": "NH1" <-> "NH2" Residue "R ARG 385": "NH1" <-> "NH2" Residue "R ARG 438": "NH1" <-> "NH2" Residue "S GLU 283": "OE1" <-> "OE2" Residue "S ARG 309": "NH1" <-> "NH2" Residue "S ARG 331": "NH1" <-> "NH2" Residue "S ARG 360": "NH1" <-> "NH2" Residue "S GLU 382": "OE1" <-> "OE2" Residue "S ARG 383": "NH1" <-> "NH2" Residue "T ARG 50": "NH1" <-> "NH2" Residue "U GLU 57": "OE1" <-> "OE2" Residue "U ARG 60": "NH1" <-> "NH2" Residue "U ARG 89": "NH1" <-> "NH2" Residue "U ARG 100": "NH1" <-> "NH2" Residue "V GLU 15": "OE1" <-> "OE2" Residue "V GLU 30": "OE1" <-> "OE2" Residue "V GLU 46": "OE1" <-> "OE2" Residue "V ARG 104": "NH1" <-> "NH2" Residue "V ARG 144": "NH1" <-> "NH2" Residue "W GLU 74": "OE1" <-> "OE2" Residue "X ARG 45": "NH1" <-> "NH2" Residue "X ARG 47": "NH1" <-> "NH2" Residue "X ARG 49": "NH1" <-> "NH2" Residue "X ARG 52": "NH1" <-> "NH2" Residue "X GLU 61": "OE1" <-> "OE2" Residue "X GLU 88": "OE1" <-> "OE2" Residue "X ARG 136": "NH1" <-> "NH2" Residue "X GLU 139": "OE1" <-> "OE2" Residue "X GLU 152": "OE1" <-> "OE2" Residue "X ARG 278": "NH1" <-> "NH2" Residue "X ARG 295": "NH1" <-> "NH2" Residue "X ARG 361": "NH1" <-> "NH2" Residue "X ARG 398": "NH1" <-> "NH2" Residue "X ARG 402": "NH1" <-> "NH2" Residue "X GLU 427": "OE1" <-> "OE2" Residue "X GLU 441": "OE1" <-> "OE2" Residue "X GLU 443": "OE1" <-> "OE2" Residue "X ARG 452": "NH1" <-> "NH2" Residue "X GLU 454": "OE1" <-> "OE2" Residue "X ARG 492": "NH1" <-> "NH2" Residue "Y GLU 101": "OE1" <-> "OE2" Residue "Y ARG 104": "NH1" <-> "NH2" Residue "Y GLU 156": "OE1" <-> "OE2" Residue "Y ARG 161": "NH1" <-> "NH2" Residue "Y GLU 198": "OE1" <-> "OE2" Residue "Y ARG 225": "NH1" <-> "NH2" Residue "Y GLU 257": "OE1" <-> "OE2" Residue "Y ARG 260": "NH1" <-> "NH2" Residue "Y GLU 273": "OE1" <-> "OE2" Residue "Y ARG 274": "NH1" <-> "NH2" Residue "Z TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 36": "NH1" <-> "NH2" Residue "Z GLU 46": "OE1" <-> "OE2" Residue "Z ARG 76": "NH1" <-> "NH2" Residue "Z ARG 80": "NH1" <-> "NH2" Residue "Z GLU 124": "OE1" <-> "OE2" Residue "Z GLU 148": "OE1" <-> "OE2" Residue "BA ARG 78": "NH1" <-> "NH2" Residue "BA ARG 80": "NH1" <-> "NH2" Residue "BA ARG 110": "NH1" <-> "NH2" Residue "BA GLU 119": "OE1" <-> "OE2" Residue "BA ARG 137": "NH1" <-> "NH2" Residue "BB ARG 33": "NH1" <-> "NH2" Residue "BB ARG 40": "NH1" <-> "NH2" Residue "BB ARG 88": "NH1" <-> "NH2" Residue "BB ARG 91": "NH1" <-> "NH2" Residue "BB GLU 105": "OE1" <-> "OE2" Residue "BB ARG 119": "NH1" <-> "NH2" Residue "Aw ARG 8": "NH1" <-> "NH2" Residue "Aw ARG 21": "NH1" <-> "NH2" Residue "Aw ARG 22": "NH1" <-> "NH2" Residue "Aw GLU 82": "OE1" <-> "OE2" Residue "Aw GLU 121": "OE1" <-> "OE2" Residue "Aw ARG 123": "NH1" <-> "NH2" Residue "Aw ARG 127": "NH1" <-> "NH2" Residue "Aw ARG 177": "NH1" <-> "NH2" Residue "Bj ARG 65": "NH1" <-> "NH2" Residue "Bj GLU 66": "OE1" <-> "OE2" Residue "Bj GLU 71": "OE1" <-> "OE2" Residue "Bj GLU 92": "OE1" <-> "OE2" Residue "Bj ARG 128": "NH1" <-> "NH2" Residue "Bj GLU 133": "OE1" <-> "OE2" Residue "Bj ARG 137": "NH1" <-> "NH2" Residue "An ARG 22": "NH1" <-> "NH2" Residue "An GLU 45": "OE1" <-> "OE2" Residue "An GLU 57": "OE1" <-> "OE2" Residue "An ARG 102": "NH1" <-> "NH2" Residue "An GLU 109": "OE1" <-> "OE2" Residue "An ARG 146": "NH1" <-> "NH2" Residue "An GLU 151": "OE1" <-> "OE2" Residue "An ARG 162": "NH1" <-> "NH2" Residue "An GLU 170": "OE1" <-> "OE2" Residue "An GLU 176": "OE1" <-> "OE2" Residue "An ARG 181": "NH1" <-> "NH2" Residue "An ARG 188": "NH1" <-> "NH2" Residue "An GLU 198": "OE1" <-> "OE2" Residue "An GLU 226": "OE1" <-> "OE2" Residue "An ARG 229": "NH1" <-> "NH2" Residue "An ARG 233": "NH1" <-> "NH2" Residue "An GLU 260": "OE1" <-> "OE2" Residue "An GLU 280": "OE1" <-> "OE2" Residue "An GLU 282": "OE1" <-> "OE2" Residue "An GLU 296": "OE1" <-> "OE2" Residue "An ARG 312": "NH1" <-> "NH2" Residue "An ARG 313": "NH1" <-> "NH2" Residue "Al GLU 65": "OE1" <-> "OE2" Residue "Al GLU 81": "OE1" <-> "OE2" Residue "Al TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Al GLU 141": "OE1" <-> "OE2" Residue "Al ARG 145": "NH1" <-> "NH2" Residue "Al ARG 149": "NH1" <-> "NH2" Residue "Al GLU 271": "OE1" <-> "OE2" Residue "Al GLU 272": "OE1" <-> "OE2" Residue "BI GLU 99": "OE1" <-> "OE2" Residue "BI ARG 104": "NH1" <-> "NH2" Residue "BI ARG 137": "NH1" <-> "NH2" Residue "BI ARG 147": "NH1" <-> "NH2" Residue "BI GLU 179": "OE1" <-> "OE2" Residue "BI ARG 194": "NH1" <-> "NH2" Residue "BI ARG 232": "NH1" <-> "NH2" Residue "BI ARG 257": "NH1" <-> "NH2" Residue "Az GLU 141": "OE1" <-> "OE2" Residue "At ARG 17": "NH1" <-> "NH2" Residue "At ARG 131": "NH1" <-> "NH2" Residue "At ARG 132": "NH1" <-> "NH2" Residue "At ARG 133": "NH1" <-> "NH2" Residue "At GLU 138": "OE1" <-> "OE2" Residue "At ARG 150": "NH1" <-> "NH2" Residue "At GLU 165": "OE1" <-> "OE2" Residue "At ARG 174": "NH1" <-> "NH2" Residue "BC ARG 51": "NH1" <-> "NH2" Residue "BC GLU 107": "OE1" <-> "OE2" Residue "BC ARG 128": "NH1" <-> "NH2" Residue "BC GLU 136": "OE1" <-> "OE2" Residue "BC GLU 138": "OE1" <-> "OE2" Residue "Ab ARG 11": "NH1" <-> "NH2" Residue "Ab ARG 38": "NH1" <-> "NH2" Residue "Ab ARG 72": "NH1" <-> "NH2" Residue "Ab ARG 85": "NH1" <-> "NH2" Residue "Ab ARG 165": "NH1" <-> "NH2" Residue "Ab ARG 166": "NH1" <-> "NH2" Residue "Ab GLU 172": "OE1" <-> "OE2" Residue "Ab GLU 176": "OE1" <-> "OE2" Residue "Ab ARG 206": "NH1" <-> "NH2" Residue "Ab ARG 211": "NH1" <-> "NH2" Residue "Ab ARG 246": "NH1" <-> "NH2" Residue "Ai GLU 82": "OE1" <-> "OE2" Residue "Ai ARG 120": "NH1" <-> "NH2" Residue "Ai GLU 126": "OE1" <-> "OE2" Residue "Ai GLU 140": "OE1" <-> "OE2" Residue "Ai GLU 155": "OE1" <-> "OE2" Residue "Ai ARG 323": "NH1" <-> "NH2" Residue "Ai ARG 346": "NH1" <-> "NH2" Residue "Ai GLU 361": "OE1" <-> "OE2" Residue "Ai GLU 384": "OE1" <-> "OE2" Residue "Ai ARG 430": "NH1" <-> "NH2" Residue "Ai GLU 449": "OE1" <-> "OE2" Residue "Ap ARG 20": "NH1" <-> "NH2" Residue "Ap ARG 25": "NH1" <-> "NH2" Residue "Ap GLU 33": "OE1" <-> "OE2" Residue "Ap ARG 119": "NH1" <-> "NH2" Residue "Ap GLU 131": "OE1" <-> "OE2" Residue "Ap ARG 133": "NH1" <-> "NH2" Residue "Ap ARG 139": "NH1" <-> "NH2" Residue "Ap ARG 150": "NH1" <-> "NH2" Residue "Ap ARG 165": "NH1" <-> "NH2" Residue "Ap ARG 173": "NH1" <-> "NH2" Residue "Ap ARG 195": "NH1" <-> "NH2" Residue "Ap GLU 217": "OE1" <-> "OE2" Residue "Ap ARG 222": "NH1" <-> "NH2" Residue "Au ARG 11": "NH1" <-> "NH2" Residue "Au ARG 22": "NH1" <-> "NH2" Residue "Au ARG 24": "NH1" <-> "NH2" Residue "Au ARG 62": "NH1" <-> "NH2" Residue "Au GLU 105": "OE1" <-> "OE2" Residue "Au ARG 145": "NH1" <-> "NH2" Residue "Aa ARG 18": "NH1" <-> "NH2" Residue "Aa ARG 34": "NH1" <-> "NH2" Residue "Aa ARG 38": "NH1" <-> "NH2" Residue "Aa GLU 73": "OE1" <-> "OE2" Residue "Aa ARG 75": "NH1" <-> "NH2" Residue "Aa ARG 82": "NH1" <-> "NH2" Residue "Aa ARG 121": "NH1" <-> "NH2" Residue "Aa ARG 189": "NH1" <-> "NH2" Residue "Ao ARG 31": "NH1" <-> "NH2" Residue "Ao GLU 63": "OE1" <-> "OE2" Residue "Ao GLU 118": "OE1" <-> "OE2" Residue "Ao GLU 124": "OE1" <-> "OE2" Residue "Ao ARG 157": "NH1" <-> "NH2" Residue "Ao ARG 173": "NH1" <-> "NH2" Residue "Ao ARG 174": "NH1" <-> "NH2" Residue "Ao GLU 198": "OE1" <-> "OE2" Residue "Ao ARG 202": "NH1" <-> "NH2" Residue "Ao ARG 210": "NH1" <-> "NH2" Residue "Ao GLU 227": "OE1" <-> "OE2" Residue "Ao GLU 229": "OE1" <-> "OE2" Residue "Ao ARG 238": "NH1" <-> "NH2" Residue "Ao GLU 263": "OE1" <-> "OE2" Residue "Ao ARG 276": "NH1" <-> "NH2" Residue "BM ARG 17": "NH1" <-> "NH2" Residue "BM ARG 31": "NH1" <-> "NH2" Residue "BM ARG 34": "NH1" <-> "NH2" Residue "BM ARG 46": "NH1" <-> "NH2" Residue "BM ARG 71": "NH1" <-> "NH2" Residue "BM ARG 79": "NH1" <-> "NH2" Residue "BM ARG 80": "NH1" <-> "NH2" Residue "BM ARG 89": "NH1" <-> "NH2" Residue "BM ARG 121": "NH1" <-> "NH2" Residue "BM GLU 125": "OE1" <-> "OE2" Residue "BM ARG 137": "NH1" <-> "NH2" Residue "BM ARG 140": "NH1" <-> "NH2" Residue "BM ARG 141": "NH1" <-> "NH2" Residue "BM ARG 142": "NH1" <-> "NH2" Residue "BM GLU 143": "OE1" <-> "OE2" Residue "BM ARG 160": "NH1" <-> "NH2" Residue "BM GLU 163": "OE1" <-> "OE2" Residue "BM ARG 177": "NH1" <-> "NH2" Residue "BM ARG 182": "NH1" <-> "NH2" Residue "BM GLU 183": "OE1" <-> "OE2" Residue "BM GLU 212": "OE1" <-> "OE2" Residue "BM ARG 213": "NH1" <-> "NH2" Residue "BM ARG 221": "NH1" <-> "NH2" Residue "BM ARG 237": "NH1" <-> "NH2" Residue "BM ARG 246": "NH1" <-> "NH2" Residue "BM ARG 251": "NH1" <-> "NH2" Residue "BM ARG 255": "NH1" <-> "NH2" Residue "BM ARG 263": "NH1" <-> "NH2" Residue "BM ARG 271": "NH1" <-> "NH2" Residue "BM ARG 282": "NH1" <-> "NH2" Residue "BM ARG 289": "NH1" <-> "NH2" Residue "BM ARG 323": "NH1" <-> "NH2" Residue "BM ARG 335": "NH1" <-> "NH2" Residue "BM ARG 339": "NH1" <-> "NH2" Residue "BM ARG 348": "NH1" <-> "NH2" Residue "BM ARG 389": "NH1" <-> "NH2" Residue "Ar GLU 14": "OE1" <-> "OE2" Residue "Ar GLU 18": "OE1" <-> "OE2" Residue "Ar GLU 39": "OE1" <-> "OE2" Residue "Ar ARG 44": "NH1" <-> "NH2" Residue "Ar ARG 79": "NH1" <-> "NH2" Residue "Ar GLU 82": "OE1" <-> "OE2" Residue "Ar GLU 86": "OE1" <-> "OE2" Residue "Ar PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Aj ARG 126": "NH1" <-> "NH2" Residue "Aj ARG 133": "NH1" <-> "NH2" Residue "Aj ARG 141": "NH1" <-> "NH2" Residue "Aj ARG 196": "NH1" <-> "NH2" Residue "Aj GLU 208": "OE1" <-> "OE2" Residue "Aj ARG 258": "NH1" <-> "NH2" Residue "Aj ARG 377": "NH1" <-> "NH2" Residue "Aj ARG 380": "NH1" <-> "NH2" Residue "Aj GLU 392": "OE1" <-> "OE2" Residue "Aj ARG 402": "NH1" <-> "NH2" Residue "Aj GLU 448": "OE1" <-> "OE2" Residue "Aj ARG 480": "NH1" <-> "NH2" Residue "Aj ARG 483": "NH1" <-> "NH2" Residue "Aj ARG 486": "NH1" <-> "NH2" Residue "BH ARG 49": "NH1" <-> "NH2" Residue "BH ARG 54": "NH1" <-> "NH2" Residue "BH ARG 154": "NH1" <-> "NH2" Residue "BH ARG 179": "NH1" <-> "NH2" Residue "BH GLU 202": "OE1" <-> "OE2" Residue "BH GLU 205": "OE1" <-> "OE2" Residue "Am ARG 97": "NH1" <-> "NH2" Residue "Am ARG 128": "NH1" <-> "NH2" Residue "Am ARG 205": "NH1" <-> "NH2" Residue "Am ARG 223": "NH1" <-> "NH2" Residue "Am ARG 273": "NH1" <-> "NH2" Residue "Am ARG 281": "NH1" <-> "NH2" Residue "Am ARG 311": "NH1" <-> "NH2" Residue "Am ASP 313": "OD1" <-> "OD2" Residue "Am TYR 319": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Aq ARG 7": "NH1" <-> "NH2" Residue "Aq PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Aq ARG 22": "NH1" <-> "NH2" Residue "Aq ARG 60": "NH1" <-> "NH2" Residue "Aq GLU 92": "OE1" <-> "OE2" Residue "Aq ARG 145": "NH1" <-> "NH2" Residue "Aq ARG 154": "NH1" <-> "NH2" Residue "Aq ARG 165": "NH1" <-> "NH2" Residue "Aq ARG 166": "NH1" <-> "NH2" Residue "Aq ARG 176": "NH1" <-> "NH2" Residue "Aq ARG 226": "NH1" <-> "NH2" Residue "Aq ARG 276": "NH1" <-> "NH2" Residue "Aq ARG 320": "NH1" <-> "NH2" Residue "BE GLU 37": "OE1" <-> "OE2" Residue "BE ARG 70": "NH1" <-> "NH2" Residue "Ak ARG 26": "NH1" <-> "NH2" Residue "Ak ARG 44": "NH1" <-> "NH2" Residue "Ak GLU 74": "OE1" <-> "OE2" Residue "Ak ARG 78": "NH1" <-> "NH2" Residue "Ak GLU 141": "OE1" <-> "OE2" Residue "Ak GLU 155": "OE1" <-> "OE2" Residue "Ak ARG 164": "NH1" <-> "NH2" Residue "Ak ARG 194": "NH1" <-> "NH2" Residue "Ak ARG 209": "NH1" <-> "NH2" Residue "Ak ARG 235": "NH1" <-> "NH2" Residue "Ak ARG 269": "NH1" <-> "NH2" Residue "Ak ARG 283": "NH1" <-> "NH2" Residue "Ak GLU 291": "OE1" <-> "OE2" Residue "BP ARG -41": "NH1" <-> "NH2" Residue "BP GLU -11": "OE1" <-> "OE2" Residue "BP ARG -6": "NH1" <-> "NH2" Residue "BP ARG 9": "NH1" <-> "NH2" Residue "BP GLU 18": "OE1" <-> "OE2" Residue "BP GLU 64": "OE1" <-> "OE2" Residue "BP GLU 91": "OE1" <-> "OE2" Residue "BP ARG 97": "NH1" <-> "NH2" Residue "BP PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BP ARG 156": "NH1" <-> "NH2" Residue "BP GLU 186": "OE1" <-> "OE2" Residue "Ad ARG 32": "NH1" <-> "NH2" Residue "Ad ARG 46": "NH1" <-> "NH2" Residue "Ad ARG 82": "NH1" <-> "NH2" Residue "Ad TYR 183": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Ad GLU 190": "OE1" <-> "OE2" Residue "Ad GLU 197": "OE1" <-> "OE2" Residue "BF ARG 14": "NH1" <-> "NH2" Residue "BF GLU 34": "OE1" <-> "OE2" Residue "BF TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BF ARG 63": "NH1" <-> "NH2" Residue "BF ARG 81": "NH1" <-> "NH2" Residue "BF ARG 89": "NH1" <-> "NH2" Residue "BF ARG 96": "NH1" <-> "NH2" Residue "BF ARG 99": "NH1" <-> "NH2" Residue "BF ARG 105": "NH1" <-> "NH2" Residue "Av GLU 68": "OE1" <-> "OE2" Residue "Av GLU 121": "OE1" <-> "OE2" Residue "Av ARG 126": "NH1" <-> "NH2" Residue "Av GLU 133": "OE1" <-> "OE2" Residue "Av ARG 138": "NH1" <-> "NH2" Residue "Af ARG 28": "NH1" <-> "NH2" Residue "Af ARG 50": "NH1" <-> "NH2" Residue "Af ARG 64": "NH1" <-> "NH2" Residue "Af ARG 80": "NH1" <-> "NH2" Residue "Af ARG 85": "NH1" <-> "NH2" Residue "Af ARG 98": "NH1" <-> "NH2" Residue "Af GLU 154": "OE1" <-> "OE2" Residue "As ARG 57": "NH1" <-> "NH2" Residue "As GLU 65": "OE1" <-> "OE2" Residue "As ARG 108": "NH1" <-> "NH2" Residue "As GLU 139": "OE1" <-> "OE2" Residue "Ae ARG 67": "NH1" <-> "NH2" Residue "Ae ARG 109": "NH1" <-> "NH2" Residue "Ae GLU 233": "OE1" <-> "OE2" Residue "Ac ARG 47": "NH1" <-> "NH2" Residue "Ac GLU 70": "OE1" <-> "OE2" Residue "Ac GLU 89": "OE1" <-> "OE2" Residue "Ac GLU 175": "OE1" <-> "OE2" Residue "Ac ARG 188": "NH1" <-> "NH2" Residue "Ac GLU 208": "OE1" <-> "OE2" Residue "Ac ARG 231": "NH1" <-> "NH2" Residue "Ah ARG 71": "NH1" <-> "NH2" Residue "Ah ARG 94": "NH1" <-> "NH2" Residue "Ah ARG 105": "NH1" <-> "NH2" Residue "Ah GLU 108": "OE1" <-> "OE2" Residue "Ah ARG 113": "NH1" <-> "NH2" Residue "Ah GLU 118": "OE1" <-> "OE2" Residue "Ah GLU 139": "OE1" <-> "OE2" Residue "Ah ARG 178": "NH1" <-> "NH2" Residue "Ah ARG 274": "NH1" <-> "NH2" Residue "Ah ARG 278": "NH1" <-> "NH2" Residue "Ah GLU 289": "OE1" <-> "OE2" Residue "Ah GLU 290": "OE1" <-> "OE2" Residue "Ah ARG 339": "NH1" <-> "NH2" Residue "Ah ARG 351": "NH1" <-> "NH2" Residue "Ah GLU 392": "OE1" <-> "OE2" Residue "Ah ARG 427": "NH1" <-> "NH2" Residue "Ah ARG 454": "NH1" <-> "NH2" Residue "Ah GLU 485": "OE1" <-> "OE2" Residue "Ah GLU 486": "OE1" <-> "OE2" Residue "BD GLU 39": "OE1" <-> "OE2" Residue "BD GLU 47": "OE1" <-> "OE2" Residue "BD ARG 50": "NH1" <-> "NH2" Residue "BD ARG 65": "NH1" <-> "NH2" Residue "BD ARG 87": "NH1" <-> "NH2" Residue "BD ARG 96": "NH1" <-> "NH2" Residue "Ay ARG 38": "NH1" <-> "NH2" Residue "Ay ARG 95": "NH1" <-> "NH2" Residue "Ay GLU 96": "OE1" <-> "OE2" Residue "Ay ARG 133": "NH1" <-> "NH2" Residue "Ay ARG 149": "NH1" <-> "NH2" Residue "Ay GLU 159": "OE1" <-> "OE2" Residue "Ag ARG 43": "NH1" <-> "NH2" Residue "Ag ARG 77": "NH1" <-> "NH2" Residue "Ag GLU 88": "OE1" <-> "OE2" Residue "Ag ARG 107": "NH1" <-> "NH2" Residue "Ag GLU 142": "OE1" <-> "OE2" Residue "Ag GLU 161": "OE1" <-> "OE2" Residue "Ag ARG 169": "NH1" <-> "NH2" Residue "Ag ARG 184": "NH1" <-> "NH2" Residue "Ag GLU 190": "OE1" <-> "OE2" Residue "Ax GLU 79": "OE1" <-> "OE2" Residue "Ax GLU 91": "OE1" <-> "OE2" Residue "Ax ARG 163": "NH1" <-> "NH2" Residue "Ax GLU 209": "OE1" <-> "OE2" Residue "BL ARG 72": "NH1" <-> "NH2" Residue "BL ARG 113": "NH1" <-> "NH2" Residue "BL ARG 119": "NH1" <-> "NH2" Residue "BL ARG 134": "NH1" <-> "NH2" Residue "BL ARG 144": "NH1" <-> "NH2" Residue "BL ARG 154": "NH1" <-> "NH2" Residue "BL ARG 167": "NH1" <-> "NH2" Residue "BL GLU 185": "OE1" <-> "OE2" Residue "BL GLU 216": "OE1" <-> "OE2" Residue "BL ARG 248": "NH1" <-> "NH2" Residue "BL GLU 251": "OE1" <-> "OE2" Residue "BL ARG 277": "NH1" <-> "NH2" Residue "BL ARG 278": "NH1" <-> "NH2" Residue "BL ARG 287": "NH1" <-> "NH2" Residue "BL ARG 292": "NH1" <-> "NH2" Residue "BL GLU 295": "OE1" <-> "OE2" Residue "BL ARG 310": "NH1" <-> "NH2" Residue "BL ARG 352": "NH1" <-> "NH2" Residue "BL ARG 354": "NH1" <-> "NH2" Residue "BO ARG 39": "NH1" <-> "NH2" Residue "BO ARG 78": "NH1" <-> "NH2" Residue "BO ARG 87": "NH1" <-> "NH2" Residue "BO ARG 92": "NH1" <-> "NH2" Residue "BO ARG 100": "NH1" <-> "NH2" Residue "BO ARG 105": "NH1" <-> "NH2" Residue "BO ARG 109": "NH1" <-> "NH2" Residue "BO GLU 114": "OE1" <-> "OE2" Residue "BO ARG 117": "NH1" <-> "NH2" Residue "BO ARG 119": "NH1" <-> "NH2" Residue "BO ARG 139": "NH1" <-> "NH2" Residue "BO ARG 149": "NH1" <-> "NH2" Residue "BO ARG 159": "NH1" <-> "NH2" Residue "BO ARG 165": "NH1" <-> "NH2" Residue "BO ARG 172": "NH1" <-> "NH2" Residue "BG ARG 1278": "NH1" <-> "NH2" Residue "BG ARG 1279": "NH1" <-> "NH2" Residue "BG ARG 1283": "NH1" <-> "NH2" Residue "BG ARG 1297": "NH1" <-> "NH2" Residue "BG ARG 1307": "NH1" <-> "NH2" Residue "BG ARG 1326": "NH1" <-> "NH2" Residue "BG ARG 1329": "NH1" <-> "NH2" Residue "BG GLU 1340": "OE1" <-> "OE2" Time to flip residues: 0.27s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 143667 Number of models: 1 Model: "" Number of chains: 77 Chain: "A" Number of atoms: 2996 Number of conformers: 1 Conformer: "" Number of residues, atoms: 368, 2996 Classifications: {'peptide': 368} Link IDs: {'PTRANS': 27, 'TRANS': 340} Chain: "B" Number of atoms: 3513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 435, 3513 Classifications: {'peptide': 435} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 40, 'TRANS': 394} Chain: "C" Number of atoms: 1772 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1772 Classifications: {'peptide': 212} Link IDs: {'PTRANS': 21, 'TRANS': 190} Chain: "D" Number of atoms: 1036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1036 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 8, 'TRANS': 119} Chain: "E" Number of atoms: 2668 Number of conformers: 1 Conformer: "" Number of residues, atoms: 326, 2668 Classifications: {'peptide': 326} Link IDs: {'PTRANS': 20, 'TRANS': 305} Chain: "F" Number of atoms: 1435 Number of conformers: 1 Conformer: "" Number of residues, atoms: 170, 1435 Classifications: {'peptide': 170} Link IDs: {'PTRANS': 12, 'TRANS': 157} Chain: "G" Number of atoms: 3012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 365, 3012 Classifications: {'peptide': 365} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 26, 'TRANS': 338} Chain: "H" Number of atoms: 1305 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1305 Classifications: {'peptide': 162} Link IDs: {'PTRANS': 10, 'TRANS': 151} Chain: "I" Number of atoms: 2153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2153 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 19, 'TRANS': 237} Chain: "J" Number of atoms: 1146 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1146 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 7, 'TRANS': 133} Chain: "K" Number of atoms: 1467 Number of conformers: 1 Conformer: "" Number of residues, atoms: 179, 1467 Classifications: {'peptide': 179} Link IDs: {'PTRANS': 12, 'TRANS': 166} Chain: "L" Number of atoms: 1419 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1419 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 12, 'TRANS': 165} Chain: "M" Number of atoms: 2116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2116 Classifications: {'peptide': 259} Link IDs: {'PTRANS': 15, 'TRANS': 243} Chain: "N" Number of atoms: 1599 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1599 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 18, 'TRANS': 170} Chain: "O" Number of atoms: 2537 Number of conformers: 1 Conformer: "" Number of residues, atoms: 307, 2537 Classifications: {'peptide': 307} Link IDs: {'PTRANS': 18, 'TRANS': 288} Chain: "P" Number of atoms: 1367 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1367 Classifications: {'peptide': 165} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 150} Chain: "Q" Number of atoms: 1785 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1785 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 12, 'TRANS': 204} Chain: "R" Number of atoms: 3755 Number of conformers: 1 Conformer: "" Number of residues, atoms: 472, 3755 Classifications: {'peptide': 472} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 40, 'TRANS': 431} Chain: "S" Number of atoms: 1244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1244 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 9, 'TRANS': 140} Chain: "T" Number of atoms: 487 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 487 Classifications: {'peptide': 55} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 50} Chain: "U" Number of atoms: 744 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 744 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 5, 'TRANS': 86} Chain: "V" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1202 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 8, 'TRANS': 132} Chain: "W" Number of atoms: 465 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 465 Classifications: {'peptide': 54} Link IDs: {'PTRANS': 4, 'TRANS': 49} Chain: "X" Number of atoms: 3733 Number of conformers: 1 Conformer: "" Number of residues, atoms: 468, 3733 Classifications: {'peptide': 468} Link IDs: {'PTRANS': 46, 'TRANS': 421} Chain: "Y" Number of atoms: 2067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 255, 2067 Classifications: {'peptide': 255} Link IDs: {'PTRANS': 15, 'TRANS': 239} Chain: "Z" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1223 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 18, 'TRANS': 131} Chain: "BA" Number of atoms: 1038 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1038 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 8, 'TRANS': 129} Chain: "UA" Number of atoms: 1015 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1015 Classifications: {'peptide': 203} Incomplete info: {'truncation_to_alanine': 203} Link IDs: {'TRANS': 202} Unresolved non-hydrogen bonds: 406 Unresolved non-hydrogen angles: 609 Unresolved non-hydrogen dihedrals: 203 Planarities with less than four sites: {'UNK:plan-1': 203} Unresolved non-hydrogen planarities: 203 Chain: "BB" Number of atoms: 1028 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 1028 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 8, 'TRANS': 113} Chain: "Aw" Number of atoms: 1509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1509 Classifications: {'peptide': 185} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 171} Chain: "Bj" Number of atoms: 1358 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1358 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 15, 'TRANS': 152} Chain: "An" Number of atoms: 2605 Number of conformers: 1 Conformer: "" Number of residues, atoms: 314, 2605 Classifications: {'peptide': 314} Link IDs: {'PTRANS': 20, 'TRANS': 293} Chain: "Al" Number of atoms: 2152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2152 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 20, 'TRANS': 243} Chain: "BI" Number of atoms: 1409 Number of conformers: 1 Conformer: "" Number of residues, atoms: 186, 1409 Classifications: {'peptide': 186} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 174} Chain: "Az" Number of atoms: 1215 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1215 Classifications: {'peptide': 138} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 130} Chain: "At" Number of atoms: 1346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1346 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 6, 'TRANS': 158} Chain: "BC" Number of atoms: 1114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1114 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "Ab" Number of atoms: 2185 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2185 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 17, 'TRANS': 242} Chain: "Ai" Number of atoms: 3789 Number of conformers: 1 Conformer: "" Number of residues, atoms: 476, 3789 Classifications: {'peptide': 476} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 454} Chain: "Ap" Number of atoms: 1775 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1775 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 8, 'TRANS': 205} Chain: "Au" Number of atoms: 1490 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1490 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 161} Chain: "Aa" Number of atoms: 1417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1417 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 10, 'TRANS': 167} Chain: "Ao" Number of atoms: 2276 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2276 Classifications: {'peptide': 275} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 254} Chain: "BM" Number of atoms: 3069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 389, 3069 Classifications: {'peptide': 389} Link IDs: {'PTRANS': 22, 'TRANS': 366} Chain: "Ar" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1644 Classifications: {'peptide': 195} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 186} Chain: "Aj" Number of atoms: 2766 Number of conformers: 1 Conformer: "" Number of residues, atoms: 341, 2766 Classifications: {'peptide': 341} Link IDs: {'PTRANS': 17, 'TRANS': 323} Chain breaks: 1 Chain: "BH" Number of atoms: 1659 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1659 Classifications: {'peptide': 214} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 200} Chain: "Am" Number of atoms: 2708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 330, 2708 Classifications: {'peptide': 330} Link IDs: {'PTRANS': 20, 'TRANS': 309} Chain: "Aq" Number of atoms: 2074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 258, 2074 Classifications: {'peptide': 258} Link IDs: {'PTRANS': 20, 'TRANS': 237} Chain breaks: 3 Chain: "BE" Number of atoms: 700 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 700 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 6, 'TRANS': 77} Chain: "Ak" Number of atoms: 2352 Number of conformers: 1 Conformer: "" Number of residues, atoms: 300, 2352 Classifications: {'peptide': 300} Link IDs: {'PTRANS': 16, 'TRANS': 283} Chain: "BP" Number of atoms: 1593 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1593 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 22, 'TRANS': 172} Chain breaks: 1 Chain: "Ad" Number of atoms: 1632 Number of conformers: 1 Conformer: "" Number of residues, atoms: 207, 1632 Classifications: {'peptide': 207} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 190} Chain breaks: 1 Chain: "BF" Number of atoms: 851 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 851 Classifications: {'peptide': 101} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 95} Chain: "Av" Number of atoms: 1300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1300 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 10, 'TRANS': 144} Chain: "Af" Number of atoms: 1132 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1132 Classifications: {'peptide': 139} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 122} Chain: "As" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 787 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "Ae" Number of atoms: 2359 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2359 Classifications: {'peptide': 291} Link IDs: {'PTRANS': 25, 'TRANS': 265} Chain: "Ac" Number of atoms: 2174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 268, 2174 Classifications: {'peptide': 268} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 250} Chain: "Ah" Number of atoms: 3686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 452, 3686 Classifications: {'peptide': 452} Link IDs: {'PTRANS': 21, 'TRANS': 430} Chain: "BD" Number of atoms: 807 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 807 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "Ay" Number of atoms: 1226 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1226 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 131} Chain: "Ag" Number of atoms: 1916 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1916 Classifications: {'peptide': 231} Link IDs: {'PTRANS': 13, 'TRANS': 217} Chain: "Ax" Number of atoms: 1388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1388 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 11, 'TRANS': 155} Chain: "BL" Number of atoms: 2497 Number of conformers: 1 Conformer: "" Number of residues, atoms: 309, 2497 Classifications: {'peptide': 309} Link IDs: {'PTRANS': 20, 'TRANS': 288} Chain: "BO" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1239 Classifications: {'peptide': 155} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 150} Chain: "BG" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 643 Classifications: {'peptide': 85} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 7, 'TRANS': 77} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 46 Unresolved non-hydrogen dihedrals: 29 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 21 Chain: "UB" Number of atoms: 335 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 335 Classifications: {'peptide': 67} Incomplete info: {'truncation_to_alanine': 67} Link IDs: {'TRANS': 66} Unresolved non-hydrogen bonds: 134 Unresolved non-hydrogen angles: 201 Unresolved non-hydrogen dihedrals: 67 Planarities with less than four sites: {'UNK:plan-1': 67} Unresolved non-hydrogen planarities: 67 Chain: "UC" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 720 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 144} Link IDs: {'TRANS': 143} Unresolved non-hydrogen bonds: 288 Unresolved non-hydrogen angles: 432 Unresolved non-hydrogen dihedrals: 144 Planarities with less than four sites: {'UNK:plan-1': 144} Unresolved non-hydrogen planarities: 144 Chain: "UD" Number of atoms: 475 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 475 Classifications: {'peptide': 95} Incomplete info: {'truncation_to_alanine': 95} Link IDs: {'TRANS': 94} Unresolved non-hydrogen bonds: 190 Unresolved non-hydrogen angles: 285 Unresolved non-hydrogen dihedrals: 95 Planarities with less than four sites: {'UNK:plan-1': 95} Unresolved non-hydrogen planarities: 95 Chain: "1" Number of atoms: 22918 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1087, 22918 Classifications: {'RNA': 1087} Modifications used: {'rna2p_pur': 147, 'rna2p_pyr': 188, 'rna3p_pur': 389, 'rna3p_pyr': 363} Link IDs: {'rna2p': 335, 'rna3p': 751} Chain breaks: 1 Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "W" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "BD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "Ag" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 44 Unusual residues: {'NAD': 1} Classifications: {'undetermined': 1} Chain: "Ax" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "BG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 38641 SG CYS T 63 100.003 65.199 224.984 1.00 34.73 S ATOM 38722 SG CYS T 73 98.469 67.562 223.329 1.00 39.80 S ATOM 38767 SG CYS T 78 97.164 66.522 226.134 1.00 44.96 S ATOM 40870 SG CYS W 73 106.900 175.707 214.953 1.00 43.01 S ATOM 40896 SG CYS W 76 107.994 174.085 214.273 1.00 45.85 S ATOM A07DQ SG CYSBD 13 141.401 86.150 86.963 1.00 36.14 S ATOM A07E8 SG CYSBD 16 144.073 85.294 84.755 1.00 38.72 S ATOM A07OJ SG CYSBD 63 145.539 88.453 85.661 1.00 38.72 S ATOM A07PA SG CYSBD 66 142.903 88.138 83.354 1.00 38.52 S ATOM A0APP SG CYSAx 105 52.765 64.172 165.230 1.00 35.61 S ATOM A0AQE SG CYSAx 108 53.577 62.325 164.823 1.00 37.31 S ATOM A0AXW SG CYSAx 142 55.586 62.786 164.466 1.00 30.40 S ATOM A0B4H SG CYSAx 169 57.061 73.431 151.067 1.00 31.16 S ATOM A0EFX SG CYSBG1287 50.912 66.473 191.665 1.00 43.42 S Time building chain proxies: 53.67, per 1000 atoms: 0.37 Number of scatterers: 143667 At special positions: 0 Unit cell: (243.95, 258.23, 299.88, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 6 29.99 S 557 16.00 P 1089 15.00 O 29317 8.00 N 25939 7.00 C 86759 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYSAx 145 " - pdb=" SG CYSAx 166 " distance=2.42 Simple disulfide: pdb=" SG CYSBO 68 " - pdb=" SG CYSBO 74 " distance=2.06 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: 47.73 Conformation dependent library (CDL) restraints added in 14.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN T 101 " pdb="ZN ZN T 101 " - pdb=" SG CYS T 73 " pdb="ZN ZN T 101 " - pdb=" SG CYS T 63 " pdb="ZN ZN T 101 " - pdb=" SG CYS T 78 " pdb=" ZN W 201 " pdb="ZN ZN W 201 " - pdb=" ND1 HIS W 96 " pdb="ZN ZN W 201 " - pdb=" SG CYS W 73 " pdb="ZN ZN W 201 " - pdb=" SG CYS W 76 " pdb=" ZNAx 301 " pdb="ZN ZNAx 301 " - pdb=" ND1 HISAx 139 " pdb="ZN ZNAx 301 " - pdb=" SG CYSAx 105 " pdb="ZN ZNAx 301 " - pdb=" SG CYSAx 142 " pdb="ZN ZNAx 301 " - pdb=" SG CYSAx 108 " pdb=" ZNAx 302 " pdb="ZN ZNAx 302 " - pdb=" SG CYSAx 169 " pdb=" ZNBD 501 " pdb="ZN ZNBD 501 " - pdb=" SG CYSBD 16 " pdb="ZN ZNBD 501 " - pdb=" SG CYSBD 66 " pdb="ZN ZNBD 501 " - pdb=" SG CYSBD 13 " pdb="ZN ZNBD 501 " - pdb=" SG CYSBD 63 " pdb=" ZNBG1401 " pdb="ZN ZNBG1401 " - pdb=" SG CYSBG1287 " Number of angles added : 9 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28388 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 537 helices and 85 sheets defined 44.0% alpha, 7.9% beta 67 base pairs and 320 stacking pairs defined. Time for finding SS restraints: 82.84 Creating SS restraints... Processing helix chain 'A' and resid 43 through 48 removed outlier: 3.638A pdb=" N ARG A 47 " --> pdb=" O GLU A 43 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N ASP A 48 " --> pdb=" O GLU A 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 43 through 48' Processing helix chain 'A' and resid 87 through 104 removed outlier: 3.679A pdb=" N ASP A 92 " --> pdb=" O ALA A 88 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU A 100 " --> pdb=" O ALA A 96 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ALA A 102 " --> pdb=" O VAL A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 108 through 116 removed outlier: 4.043A pdb=" N TYR A 112 " --> pdb=" O TYR A 108 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N ALA A 113 " --> pdb=" O GLN A 109 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N TRP A 114 " --> pdb=" O ASP A 110 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N ASP A 115 " --> pdb=" O THR A 111 " (cutoff:3.500A) Processing helix chain 'A' and resid 186 through 191 removed outlier: 4.090A pdb=" N HIS A 190 " --> pdb=" O PRO A 186 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N LYS A 191 " --> pdb=" O VAL A 187 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 186 through 191' Processing helix chain 'A' and resid 192 through 202 removed outlier: 4.029A pdb=" N PHE A 197 " --> pdb=" O HIS A 193 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N TYR A 198 " --> pdb=" O VAL A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 250 through 255 Processing helix chain 'A' and resid 363 through 368 removed outlier: 4.667A pdb=" N LEU A 367 " --> pdb=" O ASP A 363 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ALA A 368 " --> pdb=" O LEU A 364 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 363 through 368' Processing helix chain 'A' and resid 388 through 393 removed outlier: 5.182A pdb=" N VAL A 393 " --> pdb=" O ALA A 389 " (cutoff:3.500A) Processing helix chain 'A' and resid 394 through 400 removed outlier: 4.468A pdb=" N ASP A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 227 through 232 removed outlier: 4.525A pdb=" N LYS A 232 " --> pdb=" O ARG A 229 " (cutoff:3.500A) Processing helix chain 'B' and resid 117 through 139 removed outlier: 3.788A pdb=" N MET B 121 " --> pdb=" O GLU B 117 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LYS B 123 " --> pdb=" O GLU B 119 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N ASN B 124 " --> pdb=" O GLU B 120 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N TYR B 127 " --> pdb=" O LYS B 123 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL B 130 " --> pdb=" O SER B 126 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N GLN B 133 " --> pdb=" O LEU B 129 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N ASN B 134 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N PHE B 135 " --> pdb=" O ARG B 131 " (cutoff:3.500A) removed outlier: 9.515A pdb=" N SER B 136 " --> pdb=" O CYS B 132 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N SER B 137 " --> pdb=" O GLN B 133 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LYS B 138 " --> pdb=" O ASN B 134 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N TRP B 139 " --> pdb=" O PHE B 135 " (cutoff:3.500A) Processing helix chain 'B' and resid 182 through 187 removed outlier: 3.652A pdb=" N LEU B 186 " --> pdb=" O LYS B 182 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N LEU B 187 " --> pdb=" O PRO B 183 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 182 through 187' Processing helix chain 'B' and resid 192 through 211 removed outlier: 3.877A pdb=" N LYS B 198 " --> pdb=" O LYS B 194 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N LEU B 203 " --> pdb=" O SER B 199 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU B 206 " --> pdb=" O MET B 202 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N MET B 208 " --> pdb=" O VAL B 204 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLY B 211 " --> pdb=" O LYS B 207 " (cutoff:3.500A) Processing helix chain 'B' and resid 225 through 237 removed outlier: 3.652A pdb=" N TYR B 229 " --> pdb=" O THR B 225 " (cutoff:3.500A) Processing helix chain 'B' and resid 263 through 271 removed outlier: 4.080A pdb=" N PHE B 271 " --> pdb=" O PHE B 267 " (cutoff:3.500A) Processing helix chain 'B' and resid 316 through 324 removed outlier: 3.591A pdb=" N ALA B 320 " --> pdb=" O ASN B 316 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N HIS B 323 " --> pdb=" O ASP B 319 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N ASP B 324 " --> pdb=" O ALA B 320 " (cutoff:3.500A) Processing helix chain 'B' and resid 329 through 348 removed outlier: 3.843A pdb=" N GLN B 335 " --> pdb=" O GLY B 331 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N THR B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N HIS B 343 " --> pdb=" O GLU B 339 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N MET B 347 " --> pdb=" O HIS B 343 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU B 348 " --> pdb=" O LYS B 344 " (cutoff:3.500A) Processing helix chain 'B' and resid 349 through 360 removed outlier: 4.728A pdb=" N GLN B 355 " --> pdb=" O HIS B 351 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU B 356 " --> pdb=" O ILE B 352 " (cutoff:3.500A) Proline residue: B 357 - end of helix Processing helix chain 'B' and resid 376 through 395 removed outlier: 3.644A pdb=" N ALA B 382 " --> pdb=" O GLN B 378 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N THR B 385 " --> pdb=" O ALA B 381 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N ALA B 391 " --> pdb=" O GLU B 387 " (cutoff:3.500A) removed outlier: 5.360A pdb=" N MET B 392 " --> pdb=" O ALA B 388 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N TYR B 393 " --> pdb=" O GLU B 389 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ALA B 394 " --> pdb=" O GLN B 390 " (cutoff:3.500A) Proline residue: B 395 - end of helix Processing helix chain 'B' and resid 404 through 409 removed outlier: 5.008A pdb=" N GLY B 408 " --> pdb=" O GLN B 405 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU B 409 " --> pdb=" O ASP B 406 " (cutoff:3.500A) Processing helix chain 'B' and resid 109 through 114 removed outlier: 4.014A pdb=" N PHE B 114 " --> pdb=" O PRO B 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 109 through 114' Processing helix chain 'C' and resid 28 through 33 removed outlier: 3.614A pdb=" N VAL C 32 " --> pdb=" O PRO C 28 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N GLY C 33 " --> pdb=" O GLY C 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 28 through 33' Processing helix chain 'C' and resid 43 through 50 removed outlier: 3.544A pdb=" N THR C 49 " --> pdb=" O ARG C 45 " (cutoff:3.500A) Proline residue: C 50 - end of helix Processing helix chain 'C' and resid 51 through 59 removed outlier: 4.155A pdb=" N SER C 58 " --> pdb=" O ARG C 54 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N THR C 59 " --> pdb=" O MET C 55 " (cutoff:3.500A) Processing helix chain 'C' and resid 60 through 68 removed outlier: 4.077A pdb=" N LYS C 65 " --> pdb=" O ALA C 61 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLU C 68 " --> pdb=" O MET C 64 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 87 removed outlier: 3.590A pdb=" N THR C 86 " --> pdb=" O ASP C 82 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N VAL C 87 " --> pdb=" O LEU C 83 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 82 through 87' Processing helix chain 'C' and resid 92 through 97 removed outlier: 3.655A pdb=" N HIS C 96 " --> pdb=" O ASP C 92 " (cutoff:3.500A) Processing helix chain 'C' and resid 140 through 147 removed outlier: 3.732A pdb=" N ARG C 145 " --> pdb=" O ARG C 141 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU C 146 " --> pdb=" O ASN C 142 " (cutoff:3.500A) Processing helix chain 'C' and resid 158 through 166 Processing helix chain 'C' and resid 181 through 196 removed outlier: 3.610A pdb=" N LYS C 187 " --> pdb=" O HIS C 183 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU C 188 " --> pdb=" O ALA C 184 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLU C 190 " --> pdb=" O LYS C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 197 through 202 removed outlier: 4.767A pdb=" N TYR C 201 " --> pdb=" O GLU C 197 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N THR C 202 " --> pdb=" O ARG C 198 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 197 through 202' Processing helix chain 'C' and resid 203 through 208 removed outlier: 4.177A pdb=" N PHE C 207 " --> pdb=" O ILE C 203 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG C 208 " --> pdb=" O GLU C 204 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 203 through 208' Processing helix chain 'D' and resid 49 through 57 removed outlier: 3.735A pdb=" N PHE D 53 " --> pdb=" O THR D 49 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ALA D 54 " --> pdb=" O PRO D 50 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N THR D 55 " --> pdb=" O THR D 51 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N TYR D 56 " --> pdb=" O TYR D 52 " (cutoff:3.500A) Processing helix chain 'D' and resid 68 through 73 removed outlier: 4.044A pdb=" N VAL D 72 " --> pdb=" O ASP D 68 " (cutoff:3.500A) Processing helix chain 'D' and resid 75 through 81 removed outlier: 4.450A pdb=" N SER D 81 " --> pdb=" O GLN D 77 " (cutoff:3.500A) Processing helix chain 'D' and resid 97 through 111 removed outlier: 3.868A pdb=" N ALA D 103 " --> pdb=" O TRP D 99 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ALA D 105 " --> pdb=" O ARG D 101 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N MET D 108 " --> pdb=" O GLN D 104 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG D 111 " --> pdb=" O ILE D 107 " (cutoff:3.500A) Processing helix chain 'D' and resid 118 through 130 removed outlier: 4.149A pdb=" N PHE D 122 " --> pdb=" O GLN D 118 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LEU D 129 " --> pdb=" O PHE D 125 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N LYS D 130 " --> pdb=" O THR D 126 " (cutoff:3.500A) Processing helix chain 'D' and resid 131 through 141 Proline residue: D 135 - end of helix removed outlier: 4.185A pdb=" N VAL D 141 " --> pdb=" O LEU D 137 " (cutoff:3.500A) Processing helix chain 'E' and resid 28 through 40 removed outlier: 3.553A pdb=" N LYS E 34 " --> pdb=" O ASN E 30 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LYS E 36 " --> pdb=" O GLU E 32 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASP E 37 " --> pdb=" O ALA E 33 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ILE E 38 " --> pdb=" O LYS E 34 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE E 39 " --> pdb=" O ALA E 35 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ALA E 40 " --> pdb=" O LYS E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 67 through 76 removed outlier: 5.418A pdb=" N GLU E 71 " --> pdb=" O PRO E 67 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N PHE E 72 " --> pdb=" O VAL E 68 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU E 75 " --> pdb=" O GLU E 71 " (cutoff:3.500A) Processing helix chain 'E' and resid 78 through 90 removed outlier: 4.666A pdb=" N PHE E 82 " --> pdb=" O LYS E 78 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N LYS E 84 " --> pdb=" O MET E 80 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG E 89 " --> pdb=" O ALA E 85 " (cutoff:3.500A) Processing helix chain 'E' and resid 120 through 130 Processing helix chain 'E' and resid 138 through 143 Processing helix chain 'E' and resid 150 through 162 removed outlier: 3.564A pdb=" N CYS E 154 " --> pdb=" O THR E 150 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N GLU E 156 " --> pdb=" O GLU E 152 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS E 159 " --> pdb=" O TYR E 155 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N MET E 160 " --> pdb=" O GLU E 156 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LYS E 161 " --> pdb=" O ILE E 157 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N GLN E 162 " --> pdb=" O ALA E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 172 through 188 removed outlier: 3.686A pdb=" N ARG E 179 " --> pdb=" O VAL E 175 " (cutoff:3.500A) Processing helix chain 'E' and resid 206 through 236 removed outlier: 3.980A pdb=" N GLU E 213 " --> pdb=" O GLN E 209 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LYS E 216 " --> pdb=" O GLU E 212 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N HIS E 217 " --> pdb=" O GLU E 213 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LYS E 219 " --> pdb=" O GLU E 215 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N MET E 222 " --> pdb=" O ARG E 218 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE E 223 " --> pdb=" O LYS E 219 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER E 235 " --> pdb=" O LYS E 231 " (cutoff:3.500A) Processing helix chain 'E' and resid 237 through 243 removed outlier: 3.549A pdb=" N ARG E 241 " --> pdb=" O PRO E 237 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N HIS E 243 " --> pdb=" O ILE E 239 " (cutoff:3.500A) Processing helix chain 'E' and resid 251 through 262 removed outlier: 3.989A pdb=" N LEU E 259 " --> pdb=" O LEU E 255 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ASP E 261 " --> pdb=" O GLU E 257 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N ALA E 262 " --> pdb=" O GLY E 258 " (cutoff:3.500A) Processing helix chain 'E' and resid 263 through 273 removed outlier: 3.674A pdb=" N TRP E 269 " --> pdb=" O LEU E 265 " (cutoff:3.500A) Processing helix chain 'E' and resid 281 through 296 removed outlier: 3.512A pdb=" N ALA E 288 " --> pdb=" O ASP E 284 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN E 293 " --> pdb=" O ARG E 289 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N THR E 294 " --> pdb=" O ARG E 290 " (cutoff:3.500A) Processing helix chain 'E' and resid 302 through 311 removed outlier: 3.694A pdb=" N MET E 306 " --> pdb=" O THR E 302 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL E 309 " --> pdb=" O GLU E 305 " (cutoff:3.500A) Processing helix chain 'E' and resid 316 through 330 removed outlier: 3.776A pdb=" N ASN E 326 " --> pdb=" O GLN E 322 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N MET E 327 " --> pdb=" O ARG E 323 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N THR E 328 " --> pdb=" O GLN E 324 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLY E 330 " --> pdb=" O ASN E 326 " (cutoff:3.500A) Processing helix chain 'E' and resid 331 through 336 removed outlier: 4.919A pdb=" N GLN E 335 " --> pdb=" O GLN E 331 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N ALA E 336 " --> pdb=" O ALA E 332 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 331 through 336' Processing helix chain 'F' and resid 22 through 35 removed outlier: 3.684A pdb=" N ILE F 29 " --> pdb=" O HIS F 25 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLN F 32 " --> pdb=" O LYS F 28 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N TYR F 33 " --> pdb=" O ILE F 29 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N MET F 34 " --> pdb=" O ALA F 30 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 61 removed outlier: 3.633A pdb=" N ALA F 60 " --> pdb=" O ASN F 56 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N VAL F 61 " --> pdb=" O ILE F 57 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 56 through 61' Processing helix chain 'F' and resid 65 through 70 Processing helix chain 'F' and resid 86 through 94 removed outlier: 4.019A pdb=" N ARG F 93 " --> pdb=" O GLU F 89 " (cutoff:3.500A) Processing helix chain 'F' and resid 95 through 111 removed outlier: 3.914A pdb=" N TYR F 102 " --> pdb=" O VAL F 98 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG F 109 " --> pdb=" O ASP F 105 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N HIS F 110 " --> pdb=" O GLU F 106 " (cutoff:3.500A) Processing helix chain 'F' and resid 114 through 125 removed outlier: 3.612A pdb=" N THR F 119 " --> pdb=" O LEU F 115 " (cutoff:3.500A) Proline residue: F 121 - end of helix removed outlier: 4.101A pdb=" N LYS F 124 " --> pdb=" O ALA F 120 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ALA F 125 " --> pdb=" O PRO F 121 " (cutoff:3.500A) Processing helix chain 'G' and resid 16 through 22 removed outlier: 4.371A pdb=" N THR G 20 " --> pdb=" O PRO G 16 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N VAL G 21 " --> pdb=" O VAL G 17 " (cutoff:3.500A) Proline residue: G 22 - end of helix No H-bonds generated for 'chain 'G' and resid 16 through 22' Processing helix chain 'G' and resid 27 through 33 removed outlier: 3.931A pdb=" N ILE G 31 " --> pdb=" O PRO G 27 " (cutoff:3.500A) Proline residue: G 33 - end of helix Processing helix chain 'G' and resid 68 through 73 removed outlier: 4.691A pdb=" N ARG G 73 " --> pdb=" O ARG G 69 " (cutoff:3.500A) Processing helix chain 'G' and resid 80 through 88 Proline residue: G 88 - end of helix Processing helix chain 'G' and resid 93 through 98 removed outlier: 4.133A pdb=" N LEU G 97 " --> pdb=" O SER G 93 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N THR G 98 " --> pdb=" O TRP G 94 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 93 through 98' Processing helix chain 'G' and resid 127 through 136 removed outlier: 4.391A pdb=" N ASP G 132 " --> pdb=" O ARG G 128 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ARG G 135 " --> pdb=" O ASN G 131 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N GLY G 136 " --> pdb=" O ASP G 132 " (cutoff:3.500A) Processing helix chain 'G' and resid 149 through 155 removed outlier: 3.562A pdb=" N ALA G 154 " --> pdb=" O ARG G 150 " (cutoff:3.500A) Proline residue: G 155 - end of helix Processing helix chain 'G' and resid 176 through 187 removed outlier: 3.616A pdb=" N ASP G 185 " --> pdb=" O LEU G 181 " (cutoff:3.500A) Processing helix chain 'G' and resid 196 through 204 removed outlier: 3.608A pdb=" N LEU G 200 " --> pdb=" O THR G 196 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LYS G 204 " --> pdb=" O LEU G 200 " (cutoff:3.500A) Processing helix chain 'G' and resid 207 through 212 removed outlier: 4.019A pdb=" N VAL G 211 " --> pdb=" O ALA G 207 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N VAL G 212 " --> pdb=" O ASP G 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 207 through 212' Processing helix chain 'G' and resid 238 through 249 removed outlier: 3.723A pdb=" N GLU G 247 " --> pdb=" O GLN G 243 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA G 248 " --> pdb=" O LEU G 244 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLY G 249 " --> pdb=" O LEU G 245 " (cutoff:3.500A) Processing helix chain 'G' and resid 258 through 268 removed outlier: 3.724A pdb=" N GLN G 264 " --> pdb=" O GLU G 260 " (cutoff:3.500A) Proline residue: G 268 - end of helix Processing helix chain 'G' and resid 281 through 288 Processing helix chain 'G' and resid 296 through 305 removed outlier: 4.523A pdb=" N GLN G 300 " --> pdb=" O GLY G 296 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N TRP G 301 " --> pdb=" O TRP G 297 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N GLU G 303 " --> pdb=" O ALA G 299 " (cutoff:3.500A) Processing helix chain 'G' and resid 332 through 347 removed outlier: 3.585A pdb=" N LEU G 338 " --> pdb=" O GLU G 334 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA G 339 " --> pdb=" O GLU G 335 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LYS G 344 " --> pdb=" O LYS G 340 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N LEU G 347 " --> pdb=" O GLN G 343 " (cutoff:3.500A) Processing helix chain 'G' and resid 363 through 368 removed outlier: 3.666A pdb=" N ALA G 367 " --> pdb=" O THR G 363 " (cutoff:3.500A) removed outlier: 5.523A pdb=" N ARG G 368 " --> pdb=" O ALA G 364 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 363 through 368' Processing helix chain 'G' and resid 350 through 355 removed outlier: 4.267A pdb=" N ALA G 353 " --> pdb=" O PRO G 350 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N VAL G 355 " --> pdb=" O SER G 352 " (cutoff:3.500A) Processing helix chain 'H' and resid 60 through 76 removed outlier: 3.938A pdb=" N ARG H 73 " --> pdb=" O LEU H 69 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG H 74 " --> pdb=" O ALA H 70 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N MET H 75 " --> pdb=" O ILE H 71 " (cutoff:3.500A) Proline residue: H 76 - end of helix Processing helix chain 'H' and resid 104 through 111 removed outlier: 3.668A pdb=" N ASN H 108 " --> pdb=" O ALA H 104 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE H 109 " --> pdb=" O GLY H 105 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N HIS H 110 " --> pdb=" O LYS H 106 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N HIS H 111 " --> pdb=" O SER H 107 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 104 through 111' Processing helix chain 'H' and resid 136 through 146 removed outlier: 3.946A pdb=" N ILE H 141 " --> pdb=" O GLU H 137 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ALA H 144 " --> pdb=" O GLY H 140 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLY H 145 " --> pdb=" O ILE H 141 " (cutoff:3.500A) Processing helix chain 'H' and resid 162 through 167 removed outlier: 3.646A pdb=" N VAL H 166 " --> pdb=" O ASP H 162 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N PHE H 167 " --> pdb=" O GLU H 163 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 162 through 167' Processing helix chain 'I' and resid 62 through 81 removed outlier: 3.537A pdb=" N VAL I 74 " --> pdb=" O ALA I 70 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLU I 76 " --> pdb=" O ARG I 72 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU I 77 " --> pdb=" O MET I 73 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG I 79 " --> pdb=" O THR I 75 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LYS I 80 " --> pdb=" O GLU I 76 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP I 81 " --> pdb=" O LEU I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 87 through 107 Proline residue: I 91 - end of helix removed outlier: 4.058A pdb=" N ILE I 95 " --> pdb=" O PRO I 91 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LEU I 96 " --> pdb=" O ALA I 92 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL I 101 " --> pdb=" O ALA I 97 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ALA I 106 " --> pdb=" O GLU I 102 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLY I 107 " --> pdb=" O LEU I 103 " (cutoff:3.500A) Processing helix chain 'I' and resid 108 through 120 removed outlier: 3.686A pdb=" N GLN I 113 " --> pdb=" O THR I 109 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHE I 118 " --> pdb=" O GLN I 114 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N HIS I 120 " --> pdb=" O ALA I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 121 through 137 removed outlier: 4.077A pdb=" N VAL I 125 " --> pdb=" O ASP I 121 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N PHE I 129 " --> pdb=" O VAL I 125 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N ASP I 130 " --> pdb=" O ASP I 126 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N TYR I 132 " --> pdb=" O ALA I 128 " (cutoff:3.500A) Proline residue: I 133 - end of helix Processing helix chain 'I' and resid 167 through 172 removed outlier: 4.622A pdb=" N SER I 171 " --> pdb=" O ASN I 167 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N ASP I 172 " --> pdb=" O ARG I 168 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 167 through 172' Processing helix chain 'I' and resid 202 through 218 removed outlier: 3.619A pdb=" N ALA I 208 " --> pdb=" O HIS I 204 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ASP I 210 " --> pdb=" O GLN I 206 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG I 211 " --> pdb=" O MET I 207 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N LYS I 215 " --> pdb=" O ARG I 211 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N PHE I 216 " --> pdb=" O TRP I 212 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYS I 217 " --> pdb=" O ALA I 213 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N THR I 218 " --> pdb=" O SER I 214 " (cutoff:3.500A) Processing helix chain 'I' and resid 219 through 236 removed outlier: 3.736A pdb=" N ALA I 230 " --> pdb=" O ARG I 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG I 233 " --> pdb=" O HIS I 229 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N GLY I 236 " --> pdb=" O LEU I 232 " (cutoff:3.500A) Processing helix chain 'I' and resid 242 through 247 removed outlier: 4.111A pdb=" N VAL I 246 " --> pdb=" O HIS I 242 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N ASP I 247 " --> pdb=" O PRO I 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 242 through 247' Processing helix chain 'I' and resid 251 through 263 removed outlier: 4.529A pdb=" N GLU I 257 " --> pdb=" O LYS I 253 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N TRP I 258 " --> pdb=" O GLU I 254 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN I 260 " --> pdb=" O GLU I 256 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N LEU I 263 " --> pdb=" O HIS I 259 " (cutoff:3.500A) Processing helix chain 'J' and resid 10 through 15 Processing helix chain 'J' and resid 17 through 25 removed outlier: 5.064A pdb=" N SER J 22 " --> pdb=" O ASN J 18 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N ARG J 23 " --> pdb=" O ALA J 19 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N LEU J 24 " --> pdb=" O PHE J 20 " (cutoff:3.500A) Proline residue: J 25 - end of helix Processing helix chain 'J' and resid 26 through 41 removed outlier: 3.732A pdb=" N ALA J 32 " --> pdb=" O ARG J 28 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ALA J 37 " --> pdb=" O LEU J 33 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LYS J 40 " --> pdb=" O GLU J 36 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLY J 41 " --> pdb=" O ALA J 37 " (cutoff:3.500A) Processing helix chain 'J' and resid 49 through 55 removed outlier: 4.517A pdb=" N ILE J 53 " --> pdb=" O THR J 49 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ILE J 54 " --> pdb=" O LYS J 50 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N GLY J 55 " --> pdb=" O GLU J 51 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 49 through 55' Processing helix chain 'J' and resid 121 through 140 removed outlier: 3.724A pdb=" N LEU J 126 " --> pdb=" O PHE J 122 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS J 131 " --> pdb=" O ASP J 127 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLY J 139 " --> pdb=" O ALA J 135 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ARG J 140 " --> pdb=" O TRP J 136 " (cutoff:3.500A) Processing helix chain 'K' and resid 13 through 25 removed outlier: 4.752A pdb=" N ARG K 19 " --> pdb=" O ALA K 15 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N LEU K 20 " --> pdb=" O GLU K 16 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N GLY K 22 " --> pdb=" O ASP K 18 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N MET K 23 " --> pdb=" O ARG K 19 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LEU K 24 " --> pdb=" O LEU K 20 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N ARG K 25 " --> pdb=" O ARG K 21 " (cutoff:3.500A) Processing helix chain 'K' and resid 26 through 32 removed outlier: 3.531A pdb=" N LEU K 30 " --> pdb=" O GLY K 26 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ARG K 32 " --> pdb=" O ALA K 28 " (cutoff:3.500A) Processing helix chain 'K' and resid 33 through 53 removed outlier: 3.868A pdb=" N LYS K 37 " --> pdb=" O LYS K 33 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG K 44 " --> pdb=" O THR K 40 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG K 48 " --> pdb=" O ARG K 44 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N VAL K 51 " --> pdb=" O THR K 47 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU K 52 " --> pdb=" O ARG K 48 " (cutoff:3.500A) Processing helix chain 'K' and resid 54 through 74 removed outlier: 4.904A pdb=" N ALA K 60 " --> pdb=" O HIS K 56 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL K 62 " --> pdb=" O GLU K 58 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG K 63 " --> pdb=" O ARG K 59 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU K 72 " --> pdb=" O SER K 68 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N HIS K 73 " --> pdb=" O ALA K 69 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLY K 74 " --> pdb=" O ALA K 70 " (cutoff:3.500A) Processing helix chain 'K' and resid 76 through 88 removed outlier: 4.412A pdb=" N ASN K 82 " --> pdb=" O GLN K 78 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA K 85 " --> pdb=" O ARG K 81 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN K 87 " --> pdb=" O ASP K 83 " (cutoff:3.500A) Processing helix chain 'K' and resid 92 through 102 removed outlier: 3.619A pdb=" N GLN K 98 " --> pdb=" O ARG K 94 " (cutoff:3.500A) Processing helix chain 'K' and resid 103 through 117 removed outlier: 5.071A pdb=" N ARG K 117 " --> pdb=" O LEU K 113 " (cutoff:3.500A) Processing helix chain 'K' and resid 131 through 136 removed outlier: 4.135A pdb=" N ALA K 135 " --> pdb=" O GLU K 131 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N THR K 136 " --> pdb=" O GLU K 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 131 through 136' Processing helix chain 'K' and resid 145 through 162 removed outlier: 3.754A pdb=" N GLU K 153 " --> pdb=" O ARG K 149 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ARG K 158 " --> pdb=" O GLU K 154 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N CYS K 161 " --> pdb=" O GLU K 157 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR K 162 " --> pdb=" O ARG K 158 " (cutoff:3.500A) Processing helix chain 'K' and resid 175 through 188 removed outlier: 4.419A pdb=" N TRP K 179 " --> pdb=" O THR K 175 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASP K 181 " --> pdb=" O GLN K 177 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N TRP K 183 " --> pdb=" O TRP K 179 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N LYS K 184 " --> pdb=" O MET K 180 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLU K 185 " --> pdb=" O ASP K 181 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N TYR K 186 " --> pdb=" O ALA K 182 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N LEU K 188 " --> pdb=" O LYS K 184 " (cutoff:3.500A) Processing helix chain 'L' and resid 6 through 18 removed outlier: 3.556A pdb=" N ALA L 10 " --> pdb=" O ASN L 6 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LYS L 11 " --> pdb=" O PRO L 7 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN L 14 " --> pdb=" O ALA L 10 " (cutoff:3.500A) Proline residue: L 15 - end of helix removed outlier: 3.911A pdb=" N GLU L 18 " --> pdb=" O GLN L 14 " (cutoff:3.500A) Processing helix chain 'L' and resid 166 through 172 removed outlier: 3.703A pdb=" N GLU L 170 " --> pdb=" O TRP L 166 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N GLU L 171 " --> pdb=" O ASN L 167 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N ALA L 172 " --> pdb=" O LYS L 168 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 166 through 172' Processing helix chain 'M' and resid 110 through 129 removed outlier: 3.564A pdb=" N TYR M 114 " --> pdb=" O ASN M 110 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG M 117 " --> pdb=" O MET M 113 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLN M 123 " --> pdb=" O GLU M 119 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLN M 128 " --> pdb=" O LYS M 124 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N LEU M 129 " --> pdb=" O ALA M 125 " (cutoff:3.500A) Processing helix chain 'M' and resid 142 through 154 removed outlier: 3.617A pdb=" N ILE M 148 " --> pdb=" O LYS M 144 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU M 149 " --> pdb=" O LYS M 145 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU M 150 " --> pdb=" O LEU M 146 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N VAL M 152 " --> pdb=" O ILE M 148 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N LEU M 153 " --> pdb=" O GLU M 149 " (cutoff:3.500A) Processing helix chain 'M' and resid 157 through 169 removed outlier: 3.674A pdb=" N ALA M 163 " --> pdb=" O ARG M 159 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS M 166 " --> pdb=" O MET M 162 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER M 168 " --> pdb=" O GLN M 164 " (cutoff:3.500A) Proline residue: M 169 - end of helix Processing helix chain 'M' and resid 170 through 191 removed outlier: 3.739A pdb=" N MET M 174 " --> pdb=" O ARG M 170 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N GLN M 184 " --> pdb=" O LEU M 180 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN M 185 " --> pdb=" O GLU M 181 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N GLY M 189 " --> pdb=" O GLN M 185 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLY M 191 " --> pdb=" O ALA M 187 " (cutoff:3.500A) Processing helix chain 'M' and resid 251 through 256 removed outlier: 5.134A pdb=" N MET M 255 " --> pdb=" O TYR M 251 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N THR M 256 " --> pdb=" O ALA M 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 251 through 256' Processing helix chain 'M' and resid 72 through 78 removed outlier: 4.090A pdb=" N LEU M 77 " --> pdb=" O LEU M 72 " (cutoff:3.500A) Proline residue: M 78 - end of helix No H-bonds generated for 'chain 'M' and resid 72 through 78' Processing helix chain 'N' and resid 56 through 65 removed outlier: 4.876A pdb=" N SER N 62 " --> pdb=" O ASN N 58 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ARG N 63 " --> pdb=" O LEU N 59 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N MET N 64 " --> pdb=" O TRP N 60 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLY N 65 " --> pdb=" O ARG N 61 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 77 removed outlier: 4.371A pdb=" N TYR N 76 " --> pdb=" O THR N 72 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N ASN N 77 " --> pdb=" O THR N 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 72 through 77' Processing helix chain 'N' and resid 107 through 119 removed outlier: 3.889A pdb=" N LEU N 111 " --> pdb=" O GLY N 107 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU N 117 " --> pdb=" O ASN N 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 128 through 135 removed outlier: 3.651A pdb=" N SER N 134 " --> pdb=" O GLY N 130 " (cutoff:3.500A) Proline residue: N 135 - end of helix Processing helix chain 'N' and resid 137 through 146 removed outlier: 3.531A pdb=" N SER N 143 " --> pdb=" O PRO N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 154 through 159 removed outlier: 4.221A pdb=" N VAL N 158 " --> pdb=" O VAL N 154 " (cutoff:3.500A) Processing helix chain 'N' and resid 175 through 186 Processing helix chain 'O' and resid 32 through 39 removed outlier: 3.508A pdb=" N PHE O 36 " --> pdb=" O THR O 32 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N TYR O 37 " --> pdb=" O ARG O 33 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N LYS O 38 " --> pdb=" O SER O 34 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ARG O 39 " --> pdb=" O ARG O 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 32 through 39' Processing helix chain 'O' and resid 52 through 57 Proline residue: O 57 - end of helix Processing helix chain 'O' and resid 60 through 66 removed outlier: 3.842A pdb=" N LEU O 64 " --> pdb=" O LYS O 60 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LYS O 65 " --> pdb=" O PRO O 61 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N GLY O 66 " --> pdb=" O GLY O 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 60 through 66' Processing helix chain 'O' and resid 77 through 89 removed outlier: 5.439A pdb=" N GLU O 82 " --> pdb=" O ARG O 78 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N LEU O 83 " --> pdb=" O GLU O 79 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N HIS O 89 " --> pdb=" O GLU O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 111 through 123 removed outlier: 3.607A pdb=" N ALA O 119 " --> pdb=" O LYS O 115 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N TYR O 122 " --> pdb=" O ILE O 118 " (cutoff:3.500A) Proline residue: O 123 - end of helix Processing helix chain 'O' and resid 196 through 201 removed outlier: 4.733A pdb=" N VAL O 200 " --> pdb=" O SER O 196 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N ARG O 201 " --> pdb=" O VAL O 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 196 through 201' Processing helix chain 'O' and resid 258 through 264 removed outlier: 4.224A pdb=" N GLU O 264 " --> pdb=" O GLN O 260 " (cutoff:3.500A) Processing helix chain 'O' and resid 268 through 273 Processing helix chain 'O' and resid 279 through 300 removed outlier: 3.839A pdb=" N TYR O 287 " --> pdb=" O ALA O 283 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ASP O 290 " --> pdb=" O ASN O 286 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LYS O 294 " --> pdb=" O ASP O 290 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N TYR O 298 " --> pdb=" O LYS O 294 " (cutoff:3.500A) Processing helix chain 'O' and resid 303 through 308 Processing helix chain 'O' and resid 310 through 325 removed outlier: 3.708A pdb=" N LEU O 318 " --> pdb=" O GLN O 314 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LEU O 325 " --> pdb=" O ALA O 321 " (cutoff:3.500A) Processing helix chain 'P' and resid 106 through 124 removed outlier: 3.993A pdb=" N VAL P 110 " --> pdb=" O ASP P 106 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N SER P 113 " --> pdb=" O LYS P 109 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N MET P 116 " --> pdb=" O ARG P 112 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA P 122 " --> pdb=" O ALA P 118 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG P 123 " --> pdb=" O ALA P 119 " (cutoff:3.500A) Processing helix chain 'P' and resid 136 through 145 removed outlier: 3.603A pdb=" N ASP P 141 " --> pdb=" O ARG P 137 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N HIS P 142 " --> pdb=" O ALA P 138 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N THR P 144 " --> pdb=" O LEU P 140 " (cutoff:3.500A) Processing helix chain 'P' and resid 147 through 154 Processing helix chain 'P' and resid 157 through 163 removed outlier: 3.868A pdb=" N PHE P 162 " --> pdb=" O ALA P 158 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLN P 163 " --> pdb=" O THR P 159 " (cutoff:3.500A) Processing helix chain 'P' and resid 164 through 171 removed outlier: 3.667A pdb=" N PHE P 168 " --> pdb=" O ASP P 164 " (cutoff:3.500A) Processing helix chain 'Q' and resid 29 through 38 removed outlier: 3.591A pdb=" N ARG Q 33 " --> pdb=" O GLY Q 29 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N MET Q 37 " --> pdb=" O ARG Q 33 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY Q 38 " --> pdb=" O TYR Q 34 " (cutoff:3.500A) Processing helix chain 'Q' and resid 41 through 46 removed outlier: 5.210A pdb=" N TRP Q 45 " --> pdb=" O PRO Q 41 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N CYS Q 46 " --> pdb=" O TRP Q 42 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 41 through 46' Processing helix chain 'Q' and resid 50 through 59 removed outlier: 3.870A pdb=" N ASP Q 59 " --> pdb=" O TYR Q 55 " (cutoff:3.500A) Processing helix chain 'Q' and resid 123 through 134 removed outlier: 4.287A pdb=" N GLU Q 131 " --> pdb=" O MET Q 127 " (cutoff:3.500A) Processing helix chain 'Q' and resid 135 through 144 removed outlier: 3.865A pdb=" N PHE Q 139 " --> pdb=" O GLY Q 135 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ARG Q 143 " --> pdb=" O PHE Q 139 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N SER Q 144 " --> pdb=" O ILE Q 140 " (cutoff:3.500A) Processing helix chain 'Q' and resid 150 through 189 removed outlier: 4.469A pdb=" N GLU Q 154 " --> pdb=" O SER Q 150 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG Q 158 " --> pdb=" O GLU Q 154 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS Q 159 " --> pdb=" O ARG Q 155 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N THR Q 167 " --> pdb=" O ARG Q 163 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ASP Q 174 " --> pdb=" O ASN Q 170 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA Q 179 " --> pdb=" O GLN Q 175 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA Q 186 " --> pdb=" O GLU Q 182 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLU Q 187 " --> pdb=" O VAL Q 183 " (cutoff:3.500A) Processing helix chain 'Q' and resid 193 through 205 removed outlier: 3.839A pdb=" N ASP Q 198 " --> pdb=" O GLU Q 194 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA Q 199 " --> pdb=" O GLU Q 195 " (cutoff:3.500A) Processing helix chain 'Q' and resid 207 through 226 removed outlier: 4.109A pdb=" N ARG Q 213 " --> pdb=" O GLU Q 209 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N VAL Q 226 " --> pdb=" O GLN Q 222 " (cutoff:3.500A) Processing helix chain 'R' and resid 9 through 18 removed outlier: 3.782A pdb=" N LEU R 13 " --> pdb=" O ASN R 9 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N TYR R 14 " --> pdb=" O VAL R 10 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N GLU R 15 " --> pdb=" O ALA R 11 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N PHE R 16 " --> pdb=" O ALA R 12 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N VAL R 17 " --> pdb=" O LEU R 13 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ASP R 18 " --> pdb=" O TYR R 14 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 9 through 18' Processing helix chain 'R' and resid 19 through 24 Processing helix chain 'R' and resid 35 through 43 removed outlier: 4.157A pdb=" N ARG R 41 " --> pdb=" O GLU R 37 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N LYS R 42 " --> pdb=" O SER R 38 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER R 43 " --> pdb=" O LEU R 39 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 72 removed outlier: 3.797A pdb=" N GLN R 48 " --> pdb=" O LEU R 44 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN R 49 " --> pdb=" O ALA R 45 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER R 53 " --> pdb=" O GLN R 49 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LEU R 54 " --> pdb=" O ILE R 50 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N MET R 60 " --> pdb=" O LYS R 56 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ILE R 64 " --> pdb=" O MET R 60 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N HIS R 67 " --> pdb=" O THR R 63 " (cutoff:3.500A) Processing helix chain 'R' and resid 81 through 120 removed outlier: 4.240A pdb=" N LYS R 85 " --> pdb=" O PRO R 81 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASN R 93 " --> pdb=" O GLU R 89 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR R 106 " --> pdb=" O ASP R 102 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU R 115 " --> pdb=" O ARG R 111 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ALA R 118 " --> pdb=" O LYS R 114 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS R 119 " --> pdb=" O GLU R 115 " (cutoff:3.500A) Processing helix chain 'R' and resid 150 through 158 removed outlier: 3.571A pdb=" N LEU R 157 " --> pdb=" O ARG R 153 " (cutoff:3.500A) Processing helix chain 'R' and resid 178 through 206 removed outlier: 3.591A pdb=" N ARG R 186 " --> pdb=" O LEU R 182 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ALA R 188 " --> pdb=" O GLN R 184 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N TRP R 192 " --> pdb=" O ALA R 188 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU R 198 " --> pdb=" O GLN R 194 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N ASN R 201 " --> pdb=" O ALA R 197 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLU R 203 " --> pdb=" O ARG R 199 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU R 204 " --> pdb=" O ARG R 200 " (cutoff:3.500A) Processing helix chain 'R' and resid 220 through 225 removed outlier: 3.934A pdb=" N HIS R 224 " --> pdb=" O SER R 220 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N THR R 225 " --> pdb=" O VAL R 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 220 through 225' Processing helix chain 'R' and resid 241 through 250 removed outlier: 3.507A pdb=" N VAL R 248 " --> pdb=" O GLU R 244 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ASP R 249 " --> pdb=" O SER R 245 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N ASP R 250 " --> pdb=" O ASN R 246 " (cutoff:3.500A) Processing helix chain 'R' and resid 260 through 265 removed outlier: 4.221A pdb=" N LEU R 264 " --> pdb=" O GLN R 260 " (cutoff:3.500A) Proline residue: R 265 - end of helix No H-bonds generated for 'chain 'R' and resid 260 through 265' Processing helix chain 'R' and resid 278 through 288 removed outlier: 3.773A pdb=" N GLN R 286 " --> pdb=" O HIS R 282 " (cutoff:3.500A) Processing helix chain 'R' and resid 289 through 294 removed outlier: 3.736A pdb=" N ALA R 294 " --> pdb=" O VAL R 290 " (cutoff:3.500A) Processing helix chain 'R' and resid 313 through 318 removed outlier: 3.768A pdb=" N VAL R 317 " --> pdb=" O LYS R 313 " (cutoff:3.500A) Proline residue: R 318 - end of helix No H-bonds generated for 'chain 'R' and resid 313 through 318' Processing helix chain 'R' and resid 322 through 327 removed outlier: 3.732A pdb=" N ILE R 326 " --> pdb=" O HIS R 322 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLU R 327 " --> pdb=" O PRO R 323 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 322 through 327' Processing helix chain 'R' and resid 340 through 349 removed outlier: 3.522A pdb=" N LEU R 348 " --> pdb=" O TYR R 344 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N SER R 349 " --> pdb=" O VAL R 345 " (cutoff:3.500A) Processing helix chain 'R' and resid 371 through 376 removed outlier: 4.395A pdb=" N VAL R 375 " --> pdb=" O PRO R 371 " (cutoff:3.500A) Processing helix chain 'R' and resid 377 through 396 removed outlier: 3.885A pdb=" N ALA R 382 " --> pdb=" O VAL R 378 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA R 388 " --> pdb=" O ARG R 384 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN R 389 " --> pdb=" O ARG R 385 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N MET R 394 " --> pdb=" O GLU R 390 " (cutoff:3.500A) Processing helix chain 'R' and resid 403 through 411 removed outlier: 4.178A pdb=" N ASP R 407 " --> pdb=" O LYS R 403 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N LEU R 408 " --> pdb=" O TYR R 404 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N LYS R 411 " --> pdb=" O ASP R 407 " (cutoff:3.500A) Processing helix chain 'R' and resid 413 through 422 removed outlier: 3.630A pdb=" N VAL R 418 " --> pdb=" O LEU R 414 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLN R 419 " --> pdb=" O ALA R 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASN R 421 " --> pdb=" O VAL R 417 " (cutoff:3.500A) Processing helix chain 'R' and resid 423 through 436 removed outlier: 5.056A pdb=" N ASP R 427 " --> pdb=" O SER R 423 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ASP R 430 " --> pdb=" O VAL R 426 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU R 434 " --> pdb=" O ASP R 430 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU R 435 " --> pdb=" O ARG R 431 " (cutoff:3.500A) Processing helix chain 'R' and resid 453 through 458 Proline residue: R 458 - end of helix Processing helix chain 'S' and resid 265 through 270 removed outlier: 4.710A pdb=" N PHE S 269 " --> pdb=" O HIS S 265 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N SER S 270 " --> pdb=" O PRO S 266 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 265 through 270' Processing helix chain 'S' and resid 271 through 281 Processing helix chain 'S' and resid 294 through 305 removed outlier: 3.734A pdb=" N ARG S 300 " --> pdb=" O PRO S 296 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL S 304 " --> pdb=" O ARG S 300 " (cutoff:3.500A) Processing helix chain 'S' and resid 314 through 323 removed outlier: 3.514A pdb=" N ALA S 320 " --> pdb=" O ASP S 316 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LEU S 321 " --> pdb=" O GLU S 317 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N GLY S 323 " --> pdb=" O LYS S 319 " (cutoff:3.500A) Processing helix chain 'S' and resid 329 through 338 removed outlier: 4.021A pdb=" N LEU S 333 " --> pdb=" O SER S 329 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N GLY S 335 " --> pdb=" O ARG S 331 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLN S 336 " --> pdb=" O ASP S 332 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE S 337 " --> pdb=" O LEU S 333 " (cutoff:3.500A) Proline residue: S 338 - end of helix Processing helix chain 'S' and resid 349 through 392 removed outlier: 3.698A pdb=" N PHE S 358 " --> pdb=" O SER S 354 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N MET S 359 " --> pdb=" O LYS S 355 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG S 360 " --> pdb=" O MET S 356 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET S 364 " --> pdb=" O ARG S 360 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ARG S 365 " --> pdb=" O LEU S 361 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS S 371 " --> pdb=" O ARG S 367 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN S 374 " --> pdb=" O MET S 370 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU S 376 " --> pdb=" O ARG S 372 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG S 378 " --> pdb=" O GLN S 374 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN S 391 " --> pdb=" O LEU S 387 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N GLN S 392 " --> pdb=" O GLN S 388 " (cutoff:3.500A) Processing helix chain 'T' and resid 34 through 44 removed outlier: 3.618A pdb=" N ARG T 40 " --> pdb=" O MET T 36 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N LYS T 41 " --> pdb=" O GLN T 37 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N THR T 42 " --> pdb=" O LEU T 38 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N TYR T 43 " --> pdb=" O ARG T 39 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N GLY T 44 " --> pdb=" O ARG T 40 " (cutoff:3.500A) Processing helix chain 'T' and resid 45 through 51 removed outlier: 3.508A pdb=" N GLU T 49 " --> pdb=" O LEU T 45 " (cutoff:3.500A) Processing helix chain 'T' and resid 75 through 82 removed outlier: 3.513A pdb=" N ILE T 81 " --> pdb=" O ASP T 77 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LYS T 82 " --> pdb=" O CYS T 78 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 61 removed outlier: 3.901A pdb=" N LEU U 61 " --> pdb=" O GLU U 57 " (cutoff:3.500A) Processing helix chain 'V' and resid 13 through 20 removed outlier: 5.593A pdb=" N ILE V 17 " --> pdb=" O GLY V 13 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N THR V 18 " --> pdb=" O CYS V 14 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG V 19 " --> pdb=" O GLU V 15 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N GLN V 20 " --> pdb=" O GLU V 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 13 through 20' Processing helix chain 'V' and resid 37 through 43 removed outlier: 4.131A pdb=" N ARG V 43 " --> pdb=" O VAL V 39 " (cutoff:3.500A) Processing helix chain 'V' and resid 70 through 79 removed outlier: 4.863A pdb=" N ASP V 75 " --> pdb=" O ILE V 71 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N MET V 76 " --> pdb=" O ASP V 72 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ARG V 77 " --> pdb=" O VAL V 73 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N TYR V 78 " --> pdb=" O LYS V 74 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N TYR V 79 " --> pdb=" O ASP V 75 " (cutoff:3.500A) Processing helix chain 'V' and resid 84 through 96 removed outlier: 4.015A pdb=" N LEU V 90 " --> pdb=" O GLN V 86 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ARG V 94 " --> pdb=" O LEU V 90 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N LEU V 95 " --> pdb=" O TYR V 91 " (cutoff:3.500A) Processing helix chain 'V' and resid 113 through 123 removed outlier: 3.510A pdb=" N ILE V 117 " --> pdb=" O THR V 113 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N GLY V 118 " --> pdb=" O ASN V 114 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N SER V 121 " --> pdb=" O ILE V 117 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LEU V 123 " --> pdb=" O GLN V 119 " (cutoff:3.500A) Processing helix chain 'V' and resid 124 through 130 removed outlier: 4.199A pdb=" N GLU V 127 " --> pdb=" O LYS V 124 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ARG V 128 " --> pdb=" O GLU V 125 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N SER V 130 " --> pdb=" O GLU V 127 " (cutoff:3.500A) Processing helix chain 'X' and resid 44 through 58 Proline residue: X 58 - end of helix Processing helix chain 'X' and resid 76 through 81 removed outlier: 3.611A pdb=" N PHE X 80 " --> pdb=" O SER X 76 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLU X 81 " --> pdb=" O ASP X 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 76 through 81' Processing helix chain 'X' and resid 91 through 96 removed outlier: 4.232A pdb=" N PHE X 95 " --> pdb=" O THR X 91 " (cutoff:3.500A) Processing helix chain 'X' and resid 108 through 115 removed outlier: 5.580A pdb=" N PHE X 112 " --> pdb=" O ASN X 108 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N ASP X 113 " --> pdb=" O ALA X 109 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ARG X 114 " --> pdb=" O THR X 110 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N THR X 115 " --> pdb=" O ASP X 111 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 108 through 115' Processing helix chain 'X' and resid 124 through 129 removed outlier: 3.877A pdb=" N LEU X 128 " --> pdb=" O ASP X 124 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N VAL X 129 " --> pdb=" O HIS X 125 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 124 through 129' Processing helix chain 'X' and resid 134 through 152 Processing helix chain 'X' and resid 199 through 204 removed outlier: 4.522A pdb=" N TRP X 204 " --> pdb=" O PRO X 200 " (cutoff:3.500A) Processing helix chain 'X' and resid 214 through 220 removed outlier: 3.750A pdb=" N VAL X 218 " --> pdb=" O GLU X 214 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N GLN X 220 " --> pdb=" O THR X 216 " (cutoff:3.500A) Processing helix chain 'X' and resid 242 through 248 removed outlier: 6.158A pdb=" N ALA X 247 " --> pdb=" O ALA X 243 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N ASN X 248 " --> pdb=" O GLY X 244 " (cutoff:3.500A) Processing helix chain 'X' and resid 273 through 280 removed outlier: 5.033A pdb=" N HIS X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS X 280 " --> pdb=" O GLN X 276 " (cutoff:3.500A) Processing helix chain 'X' and resid 364 through 371 removed outlier: 5.724A pdb=" N ARG X 368 " --> pdb=" O PRO X 364 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N SER X 369 " --> pdb=" O LEU X 365 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ASN X 370 " --> pdb=" O ALA X 366 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N TYR X 371 " --> pdb=" O GLN X 367 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 364 through 371' Processing helix chain 'X' and resid 379 through 384 Processing helix chain 'X' and resid 387 through 392 removed outlier: 3.604A pdb=" N THR X 391 " --> pdb=" O PRO X 387 " (cutoff:3.500A) Processing helix chain 'X' and resid 399 through 405 removed outlier: 3.578A pdb=" N ALA X 403 " --> pdb=" O SER X 399 " (cutoff:3.500A) Proline residue: X 405 - end of helix Processing helix chain 'X' and resid 419 through 430 removed outlier: 3.983A pdb=" N GLN X 423 " --> pdb=" O ASP X 419 " (cutoff:3.500A) Processing helix chain 'X' and resid 439 through 451 removed outlier: 3.512A pdb=" N ALA X 444 " --> pdb=" O GLU X 440 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU X 446 " --> pdb=" O ILE X 442 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N MET X 451 " --> pdb=" O GLU X 447 " (cutoff:3.500A) Processing helix chain 'X' and resid 452 through 458 removed outlier: 4.037A pdb=" N LEU X 456 " --> pdb=" O ARG X 452 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N VAL X 458 " --> pdb=" O GLU X 454 " (cutoff:3.500A) Processing helix chain 'X' and resid 473 through 478 removed outlier: 3.872A pdb=" N TRP X 477 " --> pdb=" O ASP X 473 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N ALA X 478 " --> pdb=" O PRO X 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 473 through 478' Processing helix chain 'X' and resid 497 through 502 removed outlier: 4.177A pdb=" N THR X 501 " --> pdb=" O SER X 497 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N MET X 502 " --> pdb=" O ARG X 498 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 497 through 502' Processing helix chain 'X' and resid 373 through 378 removed outlier: 4.233A pdb=" N ALA X 376 " --> pdb=" O LEU X 373 " (cutoff:3.500A) Processing helix chain 'X' and resid 302 through 308 removed outlier: 3.567A pdb=" N VAL X 308 " --> pdb=" O VAL X 303 " (cutoff:3.500A) Processing helix chain 'Y' and resid 36 through 49 removed outlier: 4.049A pdb=" N TRP Y 40 " --> pdb=" O ASN Y 36 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU Y 46 " --> pdb=" O GLN Y 42 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N TYR Y 47 " --> pdb=" O ALA Y 43 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ILE Y 48 " --> pdb=" O ALA Y 44 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N HIS Y 49 " --> pdb=" O MET Y 45 " (cutoff:3.500A) Processing helix chain 'Y' and resid 61 through 107 removed outlier: 4.075A pdb=" N ASP Y 65 " --> pdb=" O GLN Y 61 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLN Y 66 " --> pdb=" O GLN Y 62 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASN Y 72 " --> pdb=" O ARG Y 68 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR Y 77 " --> pdb=" O ALA Y 73 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N VAL Y 80 " --> pdb=" O ARG Y 76 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N SER Y 81 " --> pdb=" O TYR Y 77 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N PHE Y 85 " --> pdb=" O SER Y 81 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ARG Y 88 " --> pdb=" O LYS Y 84 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ALA Y 94 " --> pdb=" O SER Y 90 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU Y 102 " --> pdb=" O GLU Y 98 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLY Y 107 " --> pdb=" O MET Y 103 " (cutoff:3.500A) Processing helix chain 'Y' and resid 108 through 116 Processing helix chain 'Y' and resid 147 through 152 removed outlier: 3.614A pdb=" N ARG Y 151 " --> pdb=" O VAL Y 147 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N SER Y 152 " --> pdb=" O PRO Y 148 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 147 through 152' Processing helix chain 'Y' and resid 164 through 169 removed outlier: 3.598A pdb=" N GLU Y 168 " --> pdb=" O THR Y 164 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N PHE Y 169 " --> pdb=" O ASP Y 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 164 through 169' Processing helix chain 'Y' and resid 181 through 206 removed outlier: 3.630A pdb=" N ILE Y 185 " --> pdb=" O ASP Y 181 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALA Y 190 " --> pdb=" O GLU Y 186 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA Y 194 " --> pdb=" O ALA Y 190 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLU Y 197 " --> pdb=" O GLU Y 193 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N GLU Y 198 " --> pdb=" O ALA Y 194 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY Y 201 " --> pdb=" O GLU Y 197 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL Y 202 " --> pdb=" O GLU Y 198 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG Y 204 " --> pdb=" O HIS Y 200 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU Y 205 " --> pdb=" O GLY Y 201 " (cutoff:3.500A) Processing helix chain 'Y' and resid 211 through 241 removed outlier: 3.559A pdb=" N ALA Y 219 " --> pdb=" O GLU Y 215 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N TYR Y 220 " --> pdb=" O GLY Y 216 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N HIS Y 224 " --> pdb=" O TYR Y 220 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA Y 229 " --> pdb=" O ARG Y 225 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ASP Y 236 " --> pdb=" O HIS Y 232 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ASP Y 240 " --> pdb=" O ASP Y 236 " (cutoff:3.500A) Proline residue: Y 241 - end of helix Processing helix chain 'Y' and resid 242 through 250 removed outlier: 4.183A pdb=" N LYS Y 246 " --> pdb=" O GLU Y 242 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ASP Y 250 " --> pdb=" O LYS Y 246 " (cutoff:3.500A) Processing helix chain 'Y' and resid 251 through 262 removed outlier: 3.826A pdb=" N GLU Y 259 " --> pdb=" O ALA Y 255 " (cutoff:3.500A) Processing helix chain 'Z' and resid 50 through 56 removed outlier: 4.000A pdb=" N ASP Z 54 " --> pdb=" O PRO Z 50 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY Z 56 " --> pdb=" O TRP Z 52 " (cutoff:3.500A) Processing helix chain 'Z' and resid 82 through 95 Proline residue: Z 87 - end of helix removed outlier: 3.621A pdb=" N ASN Z 91 " --> pdb=" O PRO Z 87 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N MET Z 93 " --> pdb=" O VAL Z 89 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLN Z 95 " --> pdb=" O ASN Z 91 " (cutoff:3.500A) Processing helix chain 'Z' and resid 114 through 119 Proline residue: Z 119 - end of helix Processing helix chain 'Z' and resid 135 through 140 removed outlier: 4.875A pdb=" N ILE Z 139 " --> pdb=" O ASP Z 135 " (cutoff:3.500A) removed outlier: 5.010A pdb=" N ARG Z 140 " --> pdb=" O PRO Z 136 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 135 through 140' Processing helix chain 'Z' and resid 41 through 46 removed outlier: 4.572A pdb=" N LEU Z 44 " --> pdb=" O LYS Z 41 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N GLU Z 46 " --> pdb=" O ILE Z 43 " (cutoff:3.500A) Processing helix chain 'BA' and resid 14 through 20 removed outlier: 4.245A pdb=" N ARGBA 18 " --> pdb=" O ASNBA 14 " (cutoff:3.500A) removed outlier: 5.988A pdb=" N TYRBA 19 " --> pdb=" O LEUBA 15 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N GLYBA 20 " --> pdb=" O ASNBA 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 14 through 20' Processing helix chain 'BA' and resid 34 through 46 removed outlier: 3.580A pdb=" N GLNBA 44 " --> pdb=" O TYRBA 40 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLNBA 45 " --> pdb=" O SERBA 41 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N THRBA 46 " --> pdb=" O SERBA 42 " (cutoff:3.500A) Processing helix chain 'BA' and resid 48 through 62 removed outlier: 4.093A pdb=" N ALABA 55 " --> pdb=" O ASPBA 51 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N THRBA 62 " --> pdb=" O SERBA 58 " (cutoff:3.500A) Processing helix chain 'BA' and resid 73 through 81 removed outlier: 3.719A pdb=" N ARGBA 78 " --> pdb=" O GLUBA 74 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEUBA 79 " --> pdb=" O PROBA 75 " (cutoff:3.500A) Proline residue: BA 81 - end of helix Processing helix chain 'BA' and resid 91 through 98 removed outlier: 3.502A pdb=" N ILEBA 95 " --> pdb=" O HISBA 91 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLYBA 98 " --> pdb=" O ASPBA 94 " (cutoff:3.500A) Processing helix chain 'BA' and resid 100 through 105 removed outlier: 3.928A pdb=" N LEUBA 104 " --> pdb=" O ALABA 100 " (cutoff:3.500A) Proline residue: BA 105 - end of helix No H-bonds generated for 'chain 'BA' and resid 100 through 105' Processing helix chain 'BA' and resid 119 through 134 removed outlier: 3.906A pdb=" N ALABA 123 " --> pdb=" O GLUBA 119 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ALABA 129 " --> pdb=" O ASNBA 125 " (cutoff:3.500A) Processing helix chain 'BA' and resid 142 through 150 removed outlier: 3.894A pdb=" N VALBA 146 " --> pdb=" O SERBA 142 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N SERBA 147 " --> pdb=" O VALBA 143 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ILEBA 150 " --> pdb=" O VALBA 146 " (cutoff:3.500A) Processing helix chain 'BB' and resid 11 through 45 Proline residue: BB 22 - end of helix removed outlier: 3.963A pdb=" N ALABB 26 " --> pdb=" O PROBB 22 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEUBB 27 " --> pdb=" O ARGBB 23 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ARGBB 37 " --> pdb=" O ARGBB 33 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLYBB 43 " --> pdb=" O SERBB 39 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LYSBB 44 " --> pdb=" O ARGBB 40 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ALABB 45 " --> pdb=" O HISBB 41 " (cutoff:3.500A) Processing helix chain 'BB' and resid 83 through 93 removed outlier: 3.700A pdb=" N ARGBB 88 " --> pdb=" O PROBB 84 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N THRBB 93 " --> pdb=" O GLUBB 89 " (cutoff:3.500A) Processing helix chain 'BB' and resid 99 through 105 removed outlier: 3.803A pdb=" N TRPBB 103 " --> pdb=" O LYSBB 99 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N GLUBB 105 " --> pdb=" O ASNBB 101 " (cutoff:3.500A) Processing helix chain 'BB' and resid 50 through 55 removed outlier: 4.590A pdb=" N GLNBB 55 " --> pdb=" O ALABB 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'BB' and resid 50 through 55' Processing helix chain 'Aw' and resid 29 through 52 removed outlier: 4.057A pdb=" N VALAw 49 " --> pdb=" O ARGAw 45 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYSAw 52 " --> pdb=" O LEUAw 48 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 71 through 112 removed outlier: 4.298A pdb=" N THRAw 80 " --> pdb=" O GLYAw 76 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEUAw 83 " --> pdb=" O HISAw 79 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N THRAw 84 " --> pdb=" O THRAw 80 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLUAw 85 " --> pdb=" O ARGAw 81 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TRPAw 93 " --> pdb=" O HISAw 89 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLNAw 98 " --> pdb=" O GLYAw 94 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLNAw 100 " --> pdb=" O ARGAw 96 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THRAw 102 " --> pdb=" O GLNAw 98 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLUAw 109 " --> pdb=" O ALAAw 105 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THRAw 112 " --> pdb=" O LEUAw 108 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 116 through 125 removed outlier: 4.921A pdb=" N GLUAw 121 " --> pdb=" O PROAw 117 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASPAw 122 " --> pdb=" O ALAAw 118 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N SERAw 125 " --> pdb=" O GLUAw 121 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 130 through 136 removed outlier: 4.148A pdb=" N TYRAw 134 " --> pdb=" O ASPAw 130 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N SERAw 136 " --> pdb=" O ALAAw 132 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 155 through 160 Proline residue: Aw 160 - end of helix Processing helix chain 'Bj' and resid 29 through 34 Proline residue: Bj 34 - end of helix Processing helix chain 'Bj' and resid 49 through 59 removed outlier: 3.999A pdb=" N METBj 55 " --> pdb=" O HISBj 51 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N GLNBj 56 " --> pdb=" O SERBj 52 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N HISBj 57 " --> pdb=" O SERBj 53 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ILEBj 58 " --> pdb=" O GLUBj 54 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N GLUBj 59 " --> pdb=" O METBj 55 " (cutoff:3.500A) Processing helix chain 'Bj' and resid 108 through 124 removed outlier: 3.853A pdb=" N VALBj 118 " --> pdb=" O ARGBj 114 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILEBj 123 " --> pdb=" O ALABj 119 " (cutoff:3.500A) Processing helix chain 'An' and resid 16 through 21 removed outlier: 5.651A pdb=" N LYSAn 20 " --> pdb=" O ASNAn 16 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N GLYAn 21 " --> pdb=" O VALAn 17 " (cutoff:3.500A) No H-bonds generated for 'chain 'An' and resid 16 through 21' Processing helix chain 'An' and resid 28 through 40 removed outlier: 4.506A pdb=" N ASNAn 32 " --> pdb=" O TYRAn 28 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N GLUAn 37 " --> pdb=" O ARGAn 33 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLNAn 39 " --> pdb=" O GLNAn 35 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLYAn 40 " --> pdb=" O ARGAn 36 " (cutoff:3.500A) Processing helix chain 'An' and resid 55 through 60 removed outlier: 4.122A pdb=" N PHEAn 59 " --> pdb=" O TYRAn 55 " (cutoff:3.500A) removed outlier: 5.692A pdb=" N ASNAn 60 " --> pdb=" O VALAn 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'An' and resid 55 through 60' Processing helix chain 'An' and resid 71 through 78 removed outlier: 5.007A pdb=" N TRPAn 75 " --> pdb=" O SERAn 71 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N LYSAn 76 " --> pdb=" O ALAAn 72 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N TRPAn 77 " --> pdb=" O TYRAn 73 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N TRPAn 78 " --> pdb=" O ALAAn 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'An' and resid 71 through 78' Processing helix chain 'An' and resid 108 through 118 removed outlier: 5.559A pdb=" N ASPAn 112 " --> pdb=" O ASPAn 108 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N SERAn 116 " --> pdb=" O ASPAn 112 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N METAn 117 " --> pdb=" O VALAn 113 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N SERAn 118 " --> pdb=" O VALAn 114 " (cutoff:3.500A) Processing helix chain 'An' and resid 119 through 136 removed outlier: 3.888A pdb=" N GLNAn 123 " --> pdb=" O ASPAn 119 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N TYRAn 125 " --> pdb=" O GLUAn 121 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N PHEAn 135 " --> pdb=" O THRAn 131 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ALAAn 136 " --> pdb=" O GLUAn 132 " (cutoff:3.500A) Processing helix chain 'An' and resid 138 through 143 removed outlier: 4.366A pdb=" N GLYAn 142 " --> pdb=" O THRAn 138 " (cutoff:3.500A) Processing helix chain 'An' and resid 160 through 167 removed outlier: 3.566A pdb=" N ILEAn 164 " --> pdb=" O GLUAn 160 " (cutoff:3.500A) Processing helix chain 'An' and resid 171 through 182 removed outlier: 3.518A pdb=" N ARGAn 177 " --> pdb=" O THRAn 173 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ARGAn 181 " --> pdb=" O ARGAn 177 " (cutoff:3.500A) Processing helix chain 'An' and resid 192 through 200 removed outlier: 4.263A pdb=" N GLUAn 198 " --> pdb=" O THRAn 194 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N LYSAn 200 " --> pdb=" O ARGAn 196 " (cutoff:3.500A) Processing helix chain 'An' and resid 201 through 217 removed outlier: 4.304A pdb=" N THRAn 214 " --> pdb=" O LEUAn 210 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ALAAn 216 " --> pdb=" O HISAn 212 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ARGAn 217 " --> pdb=" O VALAn 213 " (cutoff:3.500A) Processing helix chain 'An' and resid 225 through 235 removed outlier: 3.995A pdb=" N ARGAn 229 " --> pdb=" O PROAn 225 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N VALAn 231 " --> pdb=" O ALAAn 227 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N METAn 232 " --> pdb=" O ALAAn 228 " (cutoff:3.500A) Processing helix chain 'An' and resid 242 through 247 removed outlier: 4.486A pdb=" N ALAAn 246 " --> pdb=" O GLYAn 242 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEUAn 247 " --> pdb=" O PHEAn 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'An' and resid 242 through 247' Processing helix chain 'An' and resid 253 through 262 removed outlier: 3.719A pdb=" N GLUAn 260 " --> pdb=" O VALAn 256 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ARGAn 261 " --> pdb=" O GLNAn 257 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N METAn 262 " --> pdb=" O GLUAn 258 " (cutoff:3.500A) Processing helix chain 'An' and resid 264 through 269 removed outlier: 4.852A pdb=" N GLNAn 268 " --> pdb=" O HISAn 264 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N PHEAn 269 " --> pdb=" O LEUAn 265 " (cutoff:3.500A) No H-bonds generated for 'chain 'An' and resid 264 through 269' Processing helix chain 'An' and resid 285 through 308 removed outlier: 4.134A pdb=" N GLUAn 291 " --> pdb=" O THRAn 287 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N HISAn 294 " --> pdb=" O ARGAn 290 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALAAn 300 " --> pdb=" O GLUAn 296 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHEAn 301 " --> pdb=" O ALAAn 297 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ASPAn 304 " --> pdb=" O ALAAn 300 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N VALAn 305 " --> pdb=" O PHEAn 301 " (cutoff:3.500A) Processing helix chain 'An' and resid 309 through 324 removed outlier: 4.014A pdb=" N LYSAn 317 " --> pdb=" O ARGAn 313 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ILEAn 318 " --> pdb=" O HISAn 314 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LYSAn 319 " --> pdb=" O METAn 315 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLNAn 323 " --> pdb=" O LYSAn 319 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N VALAn 324 " --> pdb=" O ALAAn 320 " (cutoff:3.500A) Processing helix chain 'An' and resid 183 through 188 removed outlier: 3.600A pdb=" N ARGAn 188 " --> pdb=" O VALAn 183 " (cutoff:3.500A) No H-bonds generated for 'chain 'An' and resid 183 through 188' Processing helix chain 'Al' and resid 62 through 81 removed outlier: 3.773A pdb=" N ALAAl 67 " --> pdb=" O PROAl 63 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LEUAl 77 " --> pdb=" O LYSAl 73 " (cutoff:3.500A) Processing helix chain 'Al' and resid 101 through 106 removed outlier: 4.508A pdb=" N GLUAl 105 " --> pdb=" O ASNAl 101 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VALAl 106 " --> pdb=" O GLUAl 102 " (cutoff:3.500A) No H-bonds generated for 'chain 'Al' and resid 101 through 106' Processing helix chain 'Al' and resid 109 through 117 removed outlier: 4.008A pdb=" N GLUAl 115 " --> pdb=" O ALAAl 111 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N VALAl 117 " --> pdb=" O LEUAl 113 " (cutoff:3.500A) Processing helix chain 'Al' and resid 137 through 162 removed outlier: 3.537A pdb=" N TYRAl 154 " --> pdb=" O VALAl 150 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N LEUAl 155 " --> pdb=" O SERAl 151 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N ILEAl 156 " --> pdb=" O GLNAl 152 " (cutoff:3.500A) Proline residue: Al 157 - end of helix Processing helix chain 'Al' and resid 202 through 225 removed outlier: 5.110A pdb=" N GLUAl 208 " --> pdb=" O LYSAl 204 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N SERAl 216 " --> pdb=" O ASNAl 212 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALAAl 217 " --> pdb=" O GLYAl 213 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASNAl 219 " --> pdb=" O VALAl 215 " (cutoff:3.500A) Processing helix chain 'Al' and resid 228 through 238 removed outlier: 3.778A pdb=" N ARGAl 233 " --> pdb=" O LYSAl 229 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N SERAl 236 " --> pdb=" O METAl 232 " (cutoff:3.500A) Processing helix chain 'Al' and resid 255 through 265 removed outlier: 3.668A pdb=" N SERAl 261 " --> pdb=" O GLUAl 257 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N HISAl 262 " --> pdb=" O GLUAl 258 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N LEUAl 263 " --> pdb=" O ARGAl 259 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N LYSAl 265 " --> pdb=" O SERAl 261 " (cutoff:3.500A) Processing helix chain 'Al' and resid 285 through 290 removed outlier: 6.533A pdb=" N ASNAl 289 " --> pdb=" O LEUAl 285 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N TYRAl 290 " --> pdb=" O ASPAl 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'Al' and resid 285 through 290' Processing helix chain 'Al' and resid 36 through 41 removed outlier: 5.448A pdb=" N GLNAl 39 " --> pdb=" O GLUAl 36 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ASPAl 40 " --> pdb=" O GLNAl 37 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N VALAl 41 " --> pdb=" O VALAl 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'Al' and resid 36 through 41' Processing helix chain 'BI' and resid 105 through 118 removed outlier: 3.711A pdb=" N SERBI 109 " --> pdb=" O CYSBI 105 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLYBI 118 " --> pdb=" O LYSBI 114 " (cutoff:3.500A) Processing helix chain 'BI' and resid 137 through 142 removed outlier: 5.189A pdb=" N LEUBI 141 " --> pdb=" O ARGBI 137 " (cutoff:3.500A) Proline residue: BI 142 - end of helix No H-bonds generated for 'chain 'BI' and resid 137 through 142' Processing helix chain 'BI' and resid 183 through 190 removed outlier: 4.567A pdb=" N SERBI 190 " --> pdb=" O GLUBI 186 " (cutoff:3.500A) Processing helix chain 'BI' and resid 236 through 247 removed outlier: 4.253A pdb=" N VALBI 240 " --> pdb=" O GLYBI 236 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLUBI 244 " --> pdb=" O VALBI 240 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALABI 245 " --> pdb=" O LYSBI 241 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILEBI 246 " --> pdb=" O ALABI 242 " (cutoff:3.500A) Proline residue: BI 247 - end of helix Processing helix chain 'Az' and resid 20 through 30 removed outlier: 4.158A pdb=" N LYSAz 27 " --> pdb=" O SERAz 23 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ARGAz 28 " --> pdb=" O HISAz 24 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N LEUAz 30 " --> pdb=" O LEUAz 26 " (cutoff:3.500A) Processing helix chain 'Az' and resid 47 through 55 removed outlier: 4.510A pdb=" N LEUAz 51 " --> pdb=" O ASPAz 47 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N VALAz 52 " --> pdb=" O PROAz 48 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N HISAz 53 " --> pdb=" O ARGAz 49 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N ALAAz 54 " --> pdb=" O LYSAz 50 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ASNAz 55 " --> pdb=" O LEUAz 51 " (cutoff:3.500A) No H-bonds generated for 'chain 'Az' and resid 47 through 55' Processing helix chain 'Az' and resid 68 through 75 removed outlier: 4.367A pdb=" N GLUAz 72 " --> pdb=" O ASPAz 68 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N HISAz 73 " --> pdb=" O PROAz 69 " (cutoff:3.500A) Processing helix chain 'Az' and resid 89 through 98 removed outlier: 3.854A pdb=" N LYSAz 93 " --> pdb=" O PROAz 89 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N ASPAz 94 " --> pdb=" O LYSAz 90 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N ALAAz 95 " --> pdb=" O GLUAz 91 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N TYRAz 96 " --> pdb=" O TYRAz 92 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N TRPAz 97 " --> pdb=" O LYSAz 93 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N TRPAz 98 " --> pdb=" O ASPAz 94 " (cutoff:3.500A) No H-bonds generated for 'chain 'Az' and resid 89 through 98' Processing helix chain 'Az' and resid 99 through 105 removed outlier: 3.857A pdb=" N ARGAz 104 " --> pdb=" O ASPAz 100 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARGAz 105 " --> pdb=" O LEUAz 101 " (cutoff:3.500A) Processing helix chain 'Az' and resid 109 through 114 removed outlier: 4.134A pdb=" N VALAz 113 " --> pdb=" O PROAz 109 " (cutoff:3.500A) Processing helix chain 'Az' and resid 120 through 125 removed outlier: 3.996A pdb=" N LYSAz 124 " --> pdb=" O LYSAz 120 " (cutoff:3.500A) Processing helix chain 'Az' and resid 139 through 151 removed outlier: 3.779A pdb=" N VALAz 144 " --> pdb=" O TYRAz 140 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASPAz 149 " --> pdb=" O ALAAz 145 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N METAz 150 " --> pdb=" O ASNAz 146 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N CYSAz 151 " --> pdb=" O ALAAz 147 " (cutoff:3.500A) Processing helix chain 'At' and resid 13 through 20 removed outlier: 4.241A pdb=" N ARGAt 17 " --> pdb=" O METAt 13 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N GLYAt 18 " --> pdb=" O LYSAt 14 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N THRAt 19 " --> pdb=" O TYRAt 15 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLYAt 20 " --> pdb=" O LYSAt 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'At' and resid 13 through 20' Processing helix chain 'At' and resid 37 through 71 removed outlier: 3.876A pdb=" N ASNAt 55 " --> pdb=" O LEUAt 51 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ASNAt 56 " --> pdb=" O GLNAt 52 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N THRAt 63 " --> pdb=" O ALAAt 59 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLYAt 71 " --> pdb=" O ASNAt 67 " (cutoff:3.500A) Processing helix chain 'At' and resid 78 through 88 removed outlier: 3.645A pdb=" N ARGAt 82 " --> pdb=" O GLYAt 78 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLUAt 85 " --> pdb=" O GLUAt 81 " (cutoff:3.500A) Processing helix chain 'At' and resid 98 through 132 removed outlier: 3.840A pdb=" N GLUAt 107 " --> pdb=" O ALAAt 103 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N VALAt 109 " --> pdb=" O VALAt 105 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N LEUAt 110 " --> pdb=" O ALAAt 106 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLUAt 115 " --> pdb=" O LEUAt 111 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N HISAt 119 " --> pdb=" O GLUAt 115 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LYSAt 122 " --> pdb=" O ALAAt 118 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALAAt 123 " --> pdb=" O HISAt 119 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLUAt 125 " --> pdb=" O LYSAt 121 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N SERAt 126 " --> pdb=" O LYSAt 122 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLNAt 127 " --> pdb=" O ALAAt 123 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALAAt 130 " --> pdb=" O SERAt 126 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARGAt 131 " --> pdb=" O GLNAt 127 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N ARGAt 132 " --> pdb=" O ARGAt 128 " (cutoff:3.500A) Processing helix chain 'At' and resid 148 through 160 removed outlier: 5.010A pdb=" N SERAt 157 " --> pdb=" O ALAAt 153 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N ASNAt 158 " --> pdb=" O SERAt 154 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N TYRAt 159 " --> pdb=" O METAt 155 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N THRAt 160 " --> pdb=" O GLNAt 156 " (cutoff:3.500A) Processing helix chain 'BC' and resid 1 through 22 removed outlier: 3.669A pdb=" N TYRBC 5 " --> pdb=" O METBC 1 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARGBC 8 " --> pdb=" O ILEBC 4 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N THRBC 12 " --> pdb=" O ARGBC 8 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N SERBC 13 " --> pdb=" O LEUBC 9 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N HISBC 16 " --> pdb=" O THRBC 12 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEUBC 18 " --> pdb=" O METBC 14 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N SERBC 21 " --> pdb=" O GLNBC 17 " (cutoff:3.500A) Processing helix chain 'BC' and resid 23 through 33 removed outlier: 3.504A pdb=" N ALABC 28 " --> pdb=" O THRBC 24 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N VALBC 31 " --> pdb=" O ALABC 27 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYSBC 33 " --> pdb=" O THRBC 29 " (cutoff:3.500A) Processing helix chain 'BC' and resid 37 through 50 removed outlier: 4.733A pdb=" N GLUBC 43 " --> pdb=" O ALABC 39 " (cutoff:3.500A) Processing helix chain 'BC' and resid 58 through 64 removed outlier: 6.241A pdb=" N ALABC 62 " --> pdb=" O ILEBC 58 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N GLUBC 64 " --> pdb=" O ALABC 60 " (cutoff:3.500A) Processing helix chain 'BC' and resid 69 through 76 removed outlier: 4.350A pdb=" N LEUBC 74 " --> pdb=" O HISBC 70 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLUBC 76 " --> pdb=" O THRBC 72 " (cutoff:3.500A) Processing helix chain 'BC' and resid 78 through 84 removed outlier: 4.191A pdb=" N GLUBC 82 " --> pdb=" O CYSBC 78 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N SERBC 83 " --> pdb=" O ALABC 79 " (cutoff:3.500A) removed outlier: 5.939A pdb=" N ALABC 84 " --> pdb=" O TRPBC 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'BC' and resid 78 through 84' Processing helix chain 'BC' and resid 85 through 91 removed outlier: 3.532A pdb=" N GLNBC 90 " --> pdb=" O ALABC 86 " (cutoff:3.500A) Processing helix chain 'BC' and resid 93 through 105 removed outlier: 4.141A pdb=" N HISBC 98 " --> pdb=" O PROBC 94 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SERBC 101 " --> pdb=" O GLNBC 97 " (cutoff:3.500A) Processing helix chain 'BC' and resid 108 through 116 removed outlier: 3.584A pdb=" N THRBC 114 " --> pdb=" O THRBC 110 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ALABC 115 " --> pdb=" O GLNBC 111 " (cutoff:3.500A) Processing helix chain 'BC' and resid 117 through 131 removed outlier: 3.630A pdb=" N PHEBC 122 " --> pdb=" O SERBC 118 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N HISBC 125 " --> pdb=" O LEUBC 121 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALABC 127 " --> pdb=" O ASNBC 123 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARGBC 128 " --> pdb=" O GLUBC 124 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ASPBC 130 " --> pdb=" O LEUBC 126 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 23 through 32 removed outlier: 4.178A pdb=" N ALAAb 30 " --> pdb=" O ARGAb 26 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N THRAb 31 " --> pdb=" O GLNAb 27 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 33 through 41 removed outlier: 4.466A pdb=" N ARGAb 38 " --> pdb=" O PROAb 34 " (cutoff:3.500A) Proline residue: Ab 41 - end of helix Processing helix chain 'Ab' and resid 75 through 90 removed outlier: 3.652A pdb=" N ASNAb 88 " --> pdb=" O HISAb 84 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLUAb 89 " --> pdb=" O ARGAb 85 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N GLYAb 90 " --> pdb=" O LEUAb 86 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 114 through 120 removed outlier: 4.752A pdb=" N TRPAb 118 " --> pdb=" O ASNAb 114 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ASNAb 119 " --> pdb=" O PROAb 115 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N TYRAb 120 " --> pdb=" O TYRAb 116 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ab' and resid 114 through 120' Processing helix chain 'Ab' and resid 138 through 166 removed outlier: 3.563A pdb=" N ASPAb 143 " --> pdb=" O GLUAb 139 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N TYRAb 144 " --> pdb=" O LYSAb 140 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLNAb 147 " --> pdb=" O ASPAb 143 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLNAb 152 " --> pdb=" O GLNAb 148 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALAAb 155 " --> pdb=" O ALAAb 151 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLUAb 156 " --> pdb=" O GLNAb 152 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARGAb 165 " --> pdb=" O ALAAb 161 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 168 through 190 removed outlier: 3.840A pdb=" N GLUAb 177 " --> pdb=" O ALAAb 173 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ASNAb 179 " --> pdb=" O THRAb 175 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLNAb 180 " --> pdb=" O GLUAb 176 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N METAb 187 " --> pdb=" O LYSAb 183 " (cutoff:3.500A) Proline residue: Ab 188 - end of helix Processing helix chain 'Ab' and resid 193 through 208 removed outlier: 3.512A pdb=" N SERAb 199 " --> pdb=" O GLUAb 195 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARGAb 206 " --> pdb=" O LYSAb 202 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 216 through 225 removed outlier: 4.618A pdb=" N LEUAb 222 " --> pdb=" O ASNAb 218 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N PHEAb 223 " --> pdb=" O GLUAb 219 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N SERAb 224 " --> pdb=" O TYRAb 220 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N VALAb 225 " --> pdb=" O SERAb 221 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 227 through 258 removed outlier: 3.971A pdb=" N GLNAb 233 " --> pdb=" O SERAb 229 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ILEAb 236 " --> pdb=" O GLYAb 232 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLUAb 247 " --> pdb=" O GLUAb 243 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N GLUAb 248 " --> pdb=" O ALAAb 244 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N TRPAb 250 " --> pdb=" O ARGAb 246 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAb 258 " --> pdb=" O ARGAb 254 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 19 through 31 removed outlier: 3.693A pdb=" N TYRAi 23 " --> pdb=" O LEUAi 19 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASNAi 25 " --> pdb=" O GLYAi 21 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLNAi 27 " --> pdb=" O TYRAi 23 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LYSAi 30 " --> pdb=" O ILEAi 26 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 47 through 66 removed outlier: 4.004A pdb=" N LEUAi 58 " --> pdb=" O ASNAi 54 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N HISAi 60 " --> pdb=" O GLUAi 56 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYAi 61 " --> pdb=" O ALAAi 57 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLNAi 64 " --> pdb=" O HISAi 60 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N THRAi 65 " --> pdb=" O GLYAi 61 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 80 through 94 removed outlier: 4.865A pdb=" N PHEAi 84 " --> pdb=" O ASNAi 80 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VALAi 85 " --> pdb=" O CYSAi 81 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEUAi 86 " --> pdb=" O GLUAi 82 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLNAi 87 " --> pdb=" O THRAi 83 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 106 through 118 removed outlier: 4.296A pdb=" N ASNAi 115 " --> pdb=" O ARGAi 111 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLNAi 118 " --> pdb=" O LEUAi 114 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 144 through 154 removed outlier: 3.982A pdb=" N THRAi 148 " --> pdb=" O HISAi 144 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASNAi 151 " --> pdb=" O ASPAi 147 " (cutoff:3.500A) Proline residue: Ai 154 - end of helix Processing helix chain 'Ai' and resid 208 through 217 removed outlier: 3.964A pdb=" N ARGAi 212 " --> pdb=" O GLNAi 208 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEUAi 213 " --> pdb=" O ARGAi 209 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LEUAi 216 " --> pdb=" O ARGAi 212 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEUAi 217 " --> pdb=" O LEUAi 213 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 242 through 258 removed outlier: 3.543A pdb=" N CYSAi 246 " --> pdb=" O SERAi 242 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N PHEAi 253 " --> pdb=" O ALAAi 249 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLNAi 255 " --> pdb=" O PHEAi 251 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNAi 258 " --> pdb=" O GLYAi 254 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 274 through 279 removed outlier: 3.726A pdb=" N ALAAi 278 " --> pdb=" O ASPAi 274 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 280 through 289 removed outlier: 3.673A pdb=" N ALAAi 284 " --> pdb=" O ILEAi 280 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SERAi 288 " --> pdb=" O ALAAi 284 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N GLYAi 289 " --> pdb=" O ALAAi 285 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 301 through 316 removed outlier: 3.723A pdb=" N ALAAi 305 " --> pdb=" O THRAi 301 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ILEAi 306 " --> pdb=" O ASPAi 302 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ASNAi 307 " --> pdb=" O ASPAi 303 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLUAi 310 " --> pdb=" O ILEAi 306 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N GLUAi 316 " --> pdb=" O LEUAi 312 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 323 through 338 removed outlier: 3.551A pdb=" N PHEAi 327 " --> pdb=" O ARGAi 323 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LEUAi 329 " --> pdb=" O ALAAi 325 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILEAi 330 " --> pdb=" O ASPAi 326 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N HISAi 333 " --> pdb=" O LEUAi 329 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N GLYAi 335 " --> pdb=" O LEUAi 331 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N ASNAi 336 " --> pdb=" O LYSAi 332 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N PHEAi 337 " --> pdb=" O HISAi 333 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N ASPAi 338 " --> pdb=" O ALAAi 334 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 339 through 344 removed outlier: 4.490A pdb=" N GLUAi 343 " --> pdb=" O ALAAi 339 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N HISAi 344 " --> pdb=" O ASPAi 340 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ai' and resid 339 through 344' Processing helix chain 'Ai' and resid 360 through 372 removed outlier: 3.657A pdb=" N LEUAi 364 " --> pdb=" O SERAi 360 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 268 through 273 removed outlier: 4.258A pdb=" N HISAi 271 " --> pdb=" O METAi 268 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N HISAi 272 " --> pdb=" O PROAi 269 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N THRAi 273 " --> pdb=" O ASNAi 270 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ai' and resid 268 through 273' Processing helix chain 'Ap' and resid 41 through 48 removed outlier: 5.511A pdb=" N PHEAp 46 " --> pdb=" O ASNAp 42 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYSAp 47 " --> pdb=" O GLUAp 43 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ALAAp 48 " --> pdb=" O GLNAp 44 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 56 through 71 removed outlier: 3.627A pdb=" N LEUAp 64 " --> pdb=" O ARGAp 60 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N SERAp 65 " --> pdb=" O ASPAp 61 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLNAp 71 " --> pdb=" O LEUAp 67 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 74 through 85 removed outlier: 4.460A pdb=" N TRPAp 79 " --> pdb=" O VALAp 75 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N GLUAp 80 " --> pdb=" O ALAAp 76 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N HISAp 81 " --> pdb=" O SERAp 77 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N CYSAp 82 " --> pdb=" O LEUAp 78 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N HISAp 84 " --> pdb=" O GLUAp 80 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASPAp 85 " --> pdb=" O HISAp 81 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 92 through 107 removed outlier: 3.557A pdb=" N GLYAp 107 " --> pdb=" O ALAAp 103 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 128 through 147 removed outlier: 3.719A pdb=" N VALAp 132 " --> pdb=" O ARGAp 128 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALAAp 134 " --> pdb=" O GLUAp 130 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARGAp 139 " --> pdb=" O LEUAp 135 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N LEUAp 145 " --> pdb=" O GLUAp 141 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N TYRAp 146 " --> pdb=" O ALAAp 142 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N SERAp 147 " --> pdb=" O GLNAp 143 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 153 through 171 removed outlier: 4.267A pdb=" N THRAp 157 " --> pdb=" O SERAp 153 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ALAAp 159 " --> pdb=" O THRAp 155 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N TYRAp 160 " --> pdb=" O GLUAp 156 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLUAp 162 " --> pdb=" O SERAp 158 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N SERAp 163 " --> pdb=" O ALAAp 159 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLUAp 169 " --> pdb=" O ARGAp 165 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ASPAp 170 " --> pdb=" O GLUAp 166 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 173 through 194 removed outlier: 3.957A pdb=" N ARGAp 177 " --> pdb=" O ARGAp 173 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LEUAp 178 " --> pdb=" O GLUAp 174 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N THRAp 188 " --> pdb=" O ALAAp 184 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N HISAp 189 " --> pdb=" O ASPAp 185 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEUAp 190 " --> pdb=" O THRAp 186 " (cutoff:3.500A) Processing helix chain 'Au' and resid 13 through 18 removed outlier: 4.154A pdb=" N TYRAu 17 " --> pdb=" O ALAAu 13 " (cutoff:3.500A) Proline residue: Au 18 - end of helix No H-bonds generated for 'chain 'Au' and resid 13 through 18' Processing helix chain 'Au' and resid 37 through 48 removed outlier: 3.839A pdb=" N METAu 41 " --> pdb=" O PROAu 37 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N PHEAu 42 " --> pdb=" O TYRAu 38 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N TRPAu 43 " --> pdb=" O ASNAu 39 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N THRAu 45 " --> pdb=" O METAu 41 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N ASNAu 48 " --> pdb=" O ARGAu 44 " (cutoff:3.500A) Processing helix chain 'Au' and resid 55 through 69 removed outlier: 3.857A pdb=" N SERAu 59 " --> pdb=" O SERAu 55 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N PHEAu 61 " --> pdb=" O TRPAu 57 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N ARGAu 62 " --> pdb=" O VALAu 58 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N HISAu 63 " --> pdb=" O SERAu 59 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N LYSAu 64 " --> pdb=" O ASPAu 60 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N LEUAu 66 " --> pdb=" O ARGAu 62 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALAAu 67 " --> pdb=" O HISAu 63 " (cutoff:3.500A) Processing helix chain 'Au' and resid 92 through 97 removed outlier: 4.973A pdb=" N LEUAu 96 " --> pdb=" O VALAu 92 " (cutoff:3.500A) removed outlier: 5.559A pdb=" N ALAAu 97 " --> pdb=" O HISAu 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'Au' and resid 92 through 97' Processing helix chain 'Au' and resid 115 through 168 removed outlier: 3.789A pdb=" N ARGAu 127 " --> pdb=" O ALAAu 123 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ASPAu 129 " --> pdb=" O GLUAu 125 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALAAu 131 " --> pdb=" O ARGAu 127 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASPAu 137 " --> pdb=" O LYSAu 133 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ARGAu 138 " --> pdb=" O METAu 134 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEUAu 140 " --> pdb=" O ARGAu 136 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N VALAu 141 " --> pdb=" O ASPAu 137 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEUAu 144 " --> pdb=" O LEUAu 140 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THRAu 146 " --> pdb=" O GLUAu 142 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N HISAu 147 " --> pdb=" O GLNAu 143 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LYSAu 155 " --> pdb=" O GLYAu 151 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LYSAu 165 " --> pdb=" O GLYAu 161 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLUAu 166 " --> pdb=" O ARGAu 162 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLYAu 168 " --> pdb=" O CYSAu 164 " (cutoff:3.500A) Processing helix chain 'Au' and resid 176 through 183 removed outlier: 4.114A pdb=" N ASPAu 180 " --> pdb=" O GLYAu 176 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N ALAAu 182 " --> pdb=" O ALAAu 178 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N GLUAu 183 " --> pdb=" O VALAu 179 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 33 through 39 removed outlier: 3.883A pdb=" N ARGAa 38 " --> pdb=" O ARGAa 34 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N TYRAa 39 " --> pdb=" O GLYAa 35 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 91 through 96 removed outlier: 4.434A pdb=" N PHEAa 95 " --> pdb=" O LEUAa 91 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ARGAa 96 " --> pdb=" O SERAa 92 " (cutoff:3.500A) No H-bonds generated for 'chain 'Aa' and resid 91 through 96' Processing helix chain 'Aa' and resid 111 through 129 removed outlier: 3.652A pdb=" N GLYAa 127 " --> pdb=" O HISAa 123 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYSAa 128 " --> pdb=" O THRAa 124 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N ALAAa 129 " --> pdb=" O GLUAa 125 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 133 through 149 removed outlier: 3.585A pdb=" N TYRAa 138 " --> pdb=" O VALAa 134 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ALAAa 148 " --> pdb=" O GLNAa 144 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 154 through 174 removed outlier: 3.916A pdb=" N ALAAa 163 " --> pdb=" O GLNAa 159 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TRPAa 166 " --> pdb=" O LYSAa 162 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N SERAa 171 " --> pdb=" O ASNAa 167 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LYSAa 174 " --> pdb=" O LYSAa 170 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 182 through 194 removed outlier: 5.381A pdb=" N METAa 186 " --> pdb=" O PROAa 182 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLYAa 187 " --> pdb=" O ASPAa 183 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ALAAa 188 " --> pdb=" O PHEAa 184 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ARGAa 189 " --> pdb=" O VALAa 185 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N SERAa 190 " --> pdb=" O METAa 186 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N THRAa 191 " --> pdb=" O GLYAa 187 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N TYRAa 193 " --> pdb=" O ARGAa 189 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N ASNAa 194 " --> pdb=" O SERAa 190 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 48 through 53 removed outlier: 4.191A pdb=" N TYRAo 52 " --> pdb=" O METAo 48 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N GLYAo 53 " --> pdb=" O PROAo 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ao' and resid 48 through 53' Processing helix chain 'Ao' and resid 61 through 70 removed outlier: 3.603A pdb=" N ARGAo 69 " --> pdb=" O HISAo 65 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N ASNAo 70 " --> pdb=" O ASNAo 66 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 100 through 108 removed outlier: 4.859A pdb=" N VALAo 105 " --> pdb=" O ALAAo 101 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N ALAAo 106 " --> pdb=" O LEUAo 102 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ASNAo 107 " --> pdb=" O SERAo 103 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ASNAo 108 " --> pdb=" O THRAo 104 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 114 through 120 removed outlier: 6.121A pdb=" N GLUAo 118 " --> pdb=" O ASPAo 114 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N VALAo 119 " --> pdb=" O TYRAo 115 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLYAo 120 " --> pdb=" O TYRAo 116 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ao' and resid 114 through 120' Processing helix chain 'Ao' and resid 130 through 143 removed outlier: 4.464A pdb=" N THRAo 134 " --> pdb=" O PROAo 130 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ALAAo 135 " --> pdb=" O LEUAo 131 " (cutoff:3.500A) Proline residue: Ao 136 - end of helix removed outlier: 4.147A pdb=" N GLNAo 140 " --> pdb=" O PROAo 136 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYRAo 141 " --> pdb=" O PHEAo 137 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 147 through 162 removed outlier: 3.515A pdb=" N GLNAo 152 " --> pdb=" O ARGAo 148 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N SERAo 153 " --> pdb=" O GLUAo 149 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLUAo 156 " --> pdb=" O GLNAo 152 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N GLUAo 159 " --> pdb=" O LEUAo 155 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 166 through 174 removed outlier: 4.235A pdb=" N ARGAo 174 " --> pdb=" O ALAAo 170 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 175 through 184 Processing helix chain 'Ao' and resid 190 through 221 removed outlier: 3.823A pdb=" N LEUAo 194 " --> pdb=" O PROAo 190 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASPAo 203 " --> pdb=" O LEUAo 199 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VALAo 205 " --> pdb=" O SERAo 201 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ALAAo 206 " --> pdb=" O ARGAo 202 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLUAo 219 " --> pdb=" O ILEAo 215 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARGAo 220 " --> pdb=" O GLUAo 216 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 256 through 261 removed outlier: 3.562A pdb=" N GLNAo 260 " --> pdb=" O GLYAo 256 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N METAo 261 " --> pdb=" O LYSAo 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ao' and resid 256 through 261' Processing helix chain 'BM' and resid 4 through 12 removed outlier: 3.855A pdb=" N ASPBM 10 " --> pdb=" O GLYBM 6 " (cutoff:3.500A) removed outlier: 5.586A pdb=" N ALABM 12 " --> pdb=" O CYSBM 8 " (cutoff:3.500A) Processing helix chain 'BM' and resid 28 through 38 removed outlier: 4.958A pdb=" N PHEBM 32 " --> pdb=" O VALBM 28 " (cutoff:3.500A) Proline residue: BM 38 - end of helix Processing helix chain 'BM' and resid 40 through 62 removed outlier: 4.100A pdb=" N ASPBM 60 " --> pdb=" O PHEBM 56 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N LEUBM 61 " --> pdb=" O LEUBM 57 " (cutoff:3.500A) Processing helix chain 'BM' and resid 69 through 84 removed outlier: 4.694A pdb=" N THRBM 73 " --> pdb=" O LEUBM 69 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N TYRBM 77 " --> pdb=" O THRBM 73 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLNBM 81 " --> pdb=" O TYRBM 77 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N LEUBM 82 " --> pdb=" O VALBM 78 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N TYRBM 83 " --> pdb=" O ARGBM 79 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASPBM 84 " --> pdb=" O ARGBM 80 " (cutoff:3.500A) Processing helix chain 'BM' and resid 85 through 101 removed outlier: 3.506A pdb=" N ARGBM 89 " --> pdb=" O GLUBM 85 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEUBM 93 " --> pdb=" O ARGBM 89 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLYBM 97 " --> pdb=" O LEUBM 93 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N LYSBM 98 " --> pdb=" O METBM 94 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ALABM 100 " --> pdb=" O THRBM 96 " (cutoff:3.500A) Processing helix chain 'BM' and resid 119 through 133 removed outlier: 3.532A pdb=" N GLNBM 123 " --> pdb=" O THRBM 119 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEUBM 126 " --> pdb=" O LEUBM 122 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N LYSBM 133 " --> pdb=" O LEUBM 129 " (cutoff:3.500A) Processing helix chain 'BM' and resid 136 through 146 removed outlier: 5.480A pdb=" N ARGBM 140 " --> pdb=" O CYSBM 136 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N LEUBM 144 " --> pdb=" O ARGBM 140 " (cutoff:3.500A) Proline residue: BM 146 - end of helix Processing helix chain 'BM' and resid 147 through 162 removed outlier: 4.469A pdb=" N ALABM 152 " --> pdb=" O ALABM 148 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N HISBM 153 " --> pdb=" O ALABM 149 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ARGBM 160 " --> pdb=" O LEUBM 156 " (cutoff:3.500A) Processing helix chain 'BM' and resid 171 through 182 removed outlier: 3.749A pdb=" N TYRBM 179 " --> pdb=" O GLNBM 175 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N LEUBM 180 " --> pdb=" O ALABM 176 " (cutoff:3.500A) Proline residue: BM 181 - end of helix Processing helix chain 'BM' and resid 196 through 201 removed outlier: 3.569A pdb=" N GLYBM 200 " --> pdb=" O ILEBM 196 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N GLYBM 201 " --> pdb=" O PHEBM 197 " (cutoff:3.500A) No H-bonds generated for 'chain 'BM' and resid 196 through 201' Processing helix chain 'BM' and resid 208 through 217 removed outlier: 4.014A pdb=" N ARGBM 213 " --> pdb=" O ALABM 209 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLNBM 216 " --> pdb=" O GLUBM 212 " (cutoff:3.500A) Processing helix chain 'BM' and resid 226 through 241 removed outlier: 3.599A pdb=" N GLYBM 231 " --> pdb=" O TYRBM 227 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N ALABM 232 " --> pdb=" O ASNBM 228 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LYSBM 235 " --> pdb=" O GLYBM 231 " (cutoff:3.500A) Proline residue: BM 238 - end of helix Processing helix chain 'BM' and resid 242 through 249 removed outlier: 3.788A pdb=" N PHEBM 247 " --> pdb=" O ALABM 243 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLYBM 249 " --> pdb=" O TYRBM 245 " (cutoff:3.500A) Processing helix chain 'BM' and resid 251 through 257 Proline residue: BM 256 - end of helix Processing helix chain 'BM' and resid 268 through 281 removed outlier: 3.551A pdb=" N LYSBM 272 " --> pdb=" O HISBM 268 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLYBM 274 " --> pdb=" O PHEBM 270 " (cutoff:3.500A) Proline residue: BM 277 - end of helix removed outlier: 4.476A pdb=" N LEUBM 280 " --> pdb=" O HISBM 276 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N GLNBM 281 " --> pdb=" O PROBM 277 " (cutoff:3.500A) Processing helix chain 'BM' and resid 282 through 295 removed outlier: 4.894A pdb=" N LEUBM 293 " --> pdb=" O ARGBM 289 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASPBM 294 " --> pdb=" O HISBM 290 " (cutoff:3.500A) Proline residue: BM 295 - end of helix Processing helix chain 'BM' and resid 296 through 306 removed outlier: 5.461A pdb=" N ALABM 301 " --> pdb=" O SERBM 297 " (cutoff:3.500A) Proline residue: BM 303 - end of helix Processing helix chain 'BM' and resid 311 through 318 removed outlier: 4.015A pdb=" N LEUBM 316 " --> pdb=" O VALBM 312 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N PHEBM 317 " --> pdb=" O GLNBM 313 " (cutoff:3.500A) Proline residue: BM 318 - end of helix Processing helix chain 'BM' and resid 319 through 340 removed outlier: 3.844A pdb=" N ARGBM 323 " --> pdb=" O ALABM 319 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N CYSBM 324 " --> pdb=" O LEUBM 320 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N THRBM 329 " --> pdb=" O GLNBM 325 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N SERBM 330 " --> pdb=" O TYRBM 326 " (cutoff:3.500A) Proline residue: BM 331 - end of helix removed outlier: 3.516A pdb=" N THRBM 340 " --> pdb=" O GLNBM 336 " (cutoff:3.500A) Processing helix chain 'BM' and resid 349 through 370 removed outlier: 4.038A pdb=" N ALABM 355 " --> pdb=" O PROBM 351 " (cutoff:3.500A) Proline residue: BM 356 - end of helix removed outlier: 3.800A pdb=" N ASPBM 360 " --> pdb=" O PROBM 356 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEUBM 365 " --> pdb=" O LEUBM 361 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N VALBM 366 " --> pdb=" O ALABM 362 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VALBM 367 " --> pdb=" O ALABM 363 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N GLUBM 368 " --> pdb=" O GLNBM 364 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N GLYBM 369 " --> pdb=" O LEUBM 365 " (cutoff:3.500A) Processing helix chain 'BM' and resid 371 through 386 removed outlier: 4.011A pdb=" N GLYBM 375 " --> pdb=" O TRPBM 371 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLUBM 377 " --> pdb=" O LYSBM 373 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ASNBM 381 " --> pdb=" O GLUBM 377 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N LEUBM 382 " --> pdb=" O ALABM 378 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEUBM 383 " --> pdb=" O ASPBM 379 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HISBM 384 " --> pdb=" O THRBM 380 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N THRBM 386 " --> pdb=" O LEUBM 382 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 43 through 54 removed outlier: 3.563A pdb=" N LYSAr 49 " --> pdb=" O GLUAr 45 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N SERAr 52 " --> pdb=" O GLNAr 48 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLUAr 53 " --> pdb=" O LYSAr 49 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 60 through 66 removed outlier: 4.351A pdb=" N GLNAr 65 " --> pdb=" O ALAAr 61 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLYAr 66 " --> pdb=" O GLUAr 62 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 84 through 107 removed outlier: 4.078A pdb=" N ALAAr 92 " --> pdb=" O LEUAr 88 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ARGAr 93 " --> pdb=" O ASPAr 89 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VALAr 100 " --> pdb=" O GLNAr 96 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 127 through 139 removed outlier: 4.071A pdb=" N LYSAr 134 " --> pdb=" O ASPAr 130 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLNAr 138 " --> pdb=" O LYSAr 134 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 144 through 149 removed outlier: 4.268A pdb=" N ILEAr 148 " --> pdb=" O ASPAr 144 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLUAr 149 " --> pdb=" O PROAr 145 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ar' and resid 144 through 149' Processing helix chain 'Ar' and resid 151 through 156 removed outlier: 4.825A pdb=" N ARGAr 156 " --> pdb=" O GLUAr 152 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 136 through 144 removed outlier: 3.857A pdb=" N ALAAj 140 " --> pdb=" O SERAj 136 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N GLYAj 143 " --> pdb=" O ALAAj 139 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLNAj 144 " --> pdb=" O ALAAj 140 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 200 through 218 removed outlier: 3.846A pdb=" N LYSAj 206 " --> pdb=" O GLYAj 202 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 221 through 238 removed outlier: 3.651A pdb=" N TYRAj 226 " --> pdb=" O GLUAj 222 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VALAj 229 " --> pdb=" O GLUAj 225 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLUAj 235 " --> pdb=" O ALAAj 231 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 242 through 260 removed outlier: 3.809A pdb=" N ARGAj 249 " --> pdb=" O VALAj 245 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEUAj 250 " --> pdb=" O ALAAj 246 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ALAAj 253 " --> pdb=" O ARGAj 249 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARGAj 257 " --> pdb=" O ALAAj 253 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ARGAj 258 " --> pdb=" O GLYAj 254 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THRAj 259 " --> pdb=" O ALAAj 255 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 261 through 280 removed outlier: 3.915A pdb=" N ALAAj 267 " --> pdb=" O THRAj 263 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N VALAj 272 " --> pdb=" O ASNAj 268 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEUAj 273 " --> pdb=" O CYSAj 269 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLNAj 274 " --> pdb=" O GLUAj 270 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SERAj 278 " --> pdb=" O GLNAj 274 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ALAAj 279 " --> pdb=" O METAj 275 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N VALAj 280 " --> pdb=" O LEUAj 276 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 283 through 302 removed outlier: 3.755A pdb=" N VALAj 288 " --> pdb=" O LEUAj 284 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLUAj 289 " --> pdb=" O GLUAj 285 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LEUAj 291 " --> pdb=" O ILEAj 287 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEUAj 294 " --> pdb=" O ALAAj 290 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SERAj 302 " --> pdb=" O SERAj 298 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 303 through 320 removed outlier: 4.691A pdb=" N THRAj 308 " --> pdb=" O ALAAj 304 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N VALAj 309 " --> pdb=" O ALAAj 305 " (cutoff:3.500A) removed outlier: 5.901A pdb=" N PHEAj 310 " --> pdb=" O ALAAj 306 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N GLUAj 311 " --> pdb=" O GLYAj 307 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N GLUAj 312 " --> pdb=" O THRAj 308 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LEUAj 316 " --> pdb=" O GLUAj 312 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N VALAj 317 " --> pdb=" O ALAAj 313 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N METAj 319 " --> pdb=" O ALAAj 315 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 328 through 337 removed outlier: 5.077A pdb=" N LEUAj 332 " --> pdb=" O LYSAj 328 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N LEUAj 333 " --> pdb=" O METAj 329 " (cutoff:3.500A) Proline residue: Aj 334 - end of helix removed outlier: 4.014A pdb=" N GLYAj 337 " --> pdb=" O LEUAj 333 " (cutoff:3.500A) No H-bonds generated for 'chain 'Aj' and resid 328 through 337' Processing helix chain 'Aj' and resid 344 through 349 removed outlier: 4.084A pdb=" N PHEAj 348 " --> pdb=" O PHEAj 344 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 352 through 357 Processing helix chain 'Aj' and resid 358 through 378 removed outlier: 3.550A pdb=" N LEUAj 367 " --> pdb=" O ALAAj 363 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYRAj 374 " --> pdb=" O ALAAj 370 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 379 through 402 removed outlier: 3.653A pdb=" N ARGAj 385 " --> pdb=" O ALAAj 381 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLNAj 389 " --> pdb=" O ARGAj 385 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLUAj 392 " --> pdb=" O GLNAj 388 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYSAj 396 " --> pdb=" O GLUAj 392 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ASNAj 400 " --> pdb=" O LYSAj 396 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N METAj 401 " --> pdb=" O LYSAj 397 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ARGAj 402 " --> pdb=" O PHEAj 398 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 414 through 422 removed outlier: 4.713A pdb=" N ARGAj 418 " --> pdb=" O HISAj 414 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ALAAj 419 " --> pdb=" O TRPAj 415 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N GLNAj 420 " --> pdb=" O LYSAj 416 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N VALAj 421 " --> pdb=" O ARGAj 417 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 427 through 435 removed outlier: 3.593A pdb=" N LEUAj 432 " --> pdb=" O PROAj 428 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N TYRAj 434 " --> pdb=" O GLUAj 430 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 444 through 449 removed outlier: 3.913A pdb=" N GLUAj 448 " --> pdb=" O ASPAj 444 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N LEUAj 449 " --> pdb=" O PHEAj 445 " (cutoff:3.500A) No H-bonds generated for 'chain 'Aj' and resid 444 through 449' Processing helix chain 'Aj' and resid 473 through 478 removed outlier: 4.723A pdb=" N SERAj 477 " --> pdb=" O PROAj 473 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N GLYAj 478 " --> pdb=" O TYRAj 474 " (cutoff:3.500A) No H-bonds generated for 'chain 'Aj' and resid 473 through 478' Processing helix chain 'Aj' and resid 479 through 497 removed outlier: 3.815A pdb=" N METAj 484 " --> pdb=" O ARGAj 480 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N PHEAj 485 " --> pdb=" O SERAj 481 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ARGAj 486 " --> pdb=" O GLNAj 482 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N ASPAj 487 " --> pdb=" O ARGAj 483 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N ALAAj 488 " --> pdb=" O METAj 484 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N GLUAj 489 " --> pdb=" O PHEAj 485 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LYSAj 490 " --> pdb=" O ARGAj 486 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ASNAj 491 " --> pdb=" O ASPAj 487 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LYSAj 494 " --> pdb=" O LYSAj 490 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYRAj 495 " --> pdb=" O ASNAj 491 " (cutoff:3.500A) Processing helix chain 'BH' and resid 52 through 65 removed outlier: 3.797A pdb=" N GLUBH 57 " --> pdb=" O PROBH 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASNBH 58 " --> pdb=" O ARGBH 54 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLYBH 65 " --> pdb=" O SERBH 61 " (cutoff:3.500A) Processing helix chain 'BH' and resid 149 through 154 removed outlier: 6.596A pdb=" N ARGBH 154 " --> pdb=" O GLUBH 150 " (cutoff:3.500A) Processing helix chain 'BH' and resid 165 through 176 removed outlier: 3.744A pdb=" N VALBH 169 " --> pdb=" O GLYBH 165 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N LYSBH 174 " --> pdb=" O ASNBH 170 " (cutoff:3.500A) Processing helix chain 'BH' and resid 199 through 208 removed outlier: 3.693A pdb=" N THRBH 203 " --> pdb=" O METBH 199 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ALABH 206 " --> pdb=" O GLUBH 202 " (cutoff:3.500A) Processing helix chain 'BH' and resid 218 through 224 removed outlier: 3.507A pdb=" N LEUBH 222 " --> pdb=" O GLYBH 218 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ASPBH 223 " --> pdb=" O LYSBH 219 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N LEUBH 224 " --> pdb=" O GLUBH 220 " (cutoff:3.500A) No H-bonds generated for 'chain 'BH' and resid 218 through 224' Processing helix chain 'Am' and resid 34 through 43 removed outlier: 4.763A pdb=" N GLNAm 40 " --> pdb=" O ALAAm 36 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N PHEAm 41 " --> pdb=" O LYSAm 37 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N VALAm 42 " --> pdb=" O LEUAm 38 " (cutoff:3.500A) Proline residue: Am 43 - end of helix Processing helix chain 'Am' and resid 53 through 65 removed outlier: 3.860A pdb=" N GLNAm 57 " --> pdb=" O PROAm 53 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLUAm 58 " --> pdb=" O ASNAm 54 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARGAm 59 " --> pdb=" O ASNAm 55 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHEAm 61 " --> pdb=" O GLNAm 57 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEUAm 64 " --> pdb=" O GLNAm 60 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLYAm 65 " --> pdb=" O PHEAm 61 " (cutoff:3.500A) Processing helix chain 'Am' and resid 85 through 97 removed outlier: 6.139A pdb=" N TRPAm 90 " --> pdb=" O PROAm 86 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N ARGAm 91 " --> pdb=" O GLUAm 87 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEUAm 92 " --> pdb=" O ALAAm 88 " (cutoff:3.500A) Processing helix chain 'Am' and resid 103 through 122 removed outlier: 3.964A pdb=" N CYSAm 107 " --> pdb=" O GLYAm 103 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLUAm 108 " --> pdb=" O LYSAm 104 " (cutoff:3.500A) Proline residue: Am 116 - end of helix removed outlier: 4.353A pdb=" N LYSAm 120 " --> pdb=" O PROAm 116 " (cutoff:3.500A) Proline residue: Am 122 - end of helix Processing helix chain 'Am' and resid 123 through 140 removed outlier: 4.297A pdb=" N GLUAm 127 " --> pdb=" O LYSAm 123 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N ARGAm 128 " --> pdb=" O GLUAm 124 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VALAm 129 " --> pdb=" O ASNAm 125 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEUAm 130 " --> pdb=" O METAm 126 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LYSAm 138 " --> pdb=" O ARGAm 134 " (cutoff:3.500A) Processing helix chain 'Am' and resid 143 through 158 removed outlier: 3.913A pdb=" N TYRAm 147 " --> pdb=" O ASPAm 143 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYSAm 158 " --> pdb=" O ALAAm 154 " (cutoff:3.500A) Processing helix chain 'Am' and resid 159 through 174 removed outlier: 4.484A pdb=" N GLUAm 169 " --> pdb=" O GLNAm 165 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N METAm 170 " --> pdb=" O LEUAm 166 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLUAm 171 " --> pdb=" O PHEAm 167 " (cutoff:3.500A) Processing helix chain 'Am' and resid 178 through 193 removed outlier: 3.649A pdb=" N TYRAm 182 " --> pdb=" O ASNAm 178 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N VALAm 183 " --> pdb=" O ALAAm 179 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N METAm 185 " --> pdb=" O SERAm 181 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N GLYAm 193 " --> pdb=" O ALAAm 189 " (cutoff:3.500A) Processing helix chain 'Am' and resid 195 through 210 removed outlier: 4.185A pdb=" N SERAm 199 " --> pdb=" O PROAm 195 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N GLUAm 200 " --> pdb=" O PROAm 196 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALAAm 201 " --> pdb=" O GLUAm 197 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N TYRAm 202 " --> pdb=" O LYSAm 198 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARGAm 205 " --> pdb=" O ALAAm 201 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LYSAm 208 " --> pdb=" O LYSAm 204 " (cutoff:3.500A) Processing helix chain 'Am' and resid 217 through 233 removed outlier: 3.645A pdb=" N PHEAm 222 " --> pdb=" O METAm 218 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ARGAm 223 " --> pdb=" O ASPAm 219 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLNAm 228 " --> pdb=" O METAm 224 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ARGAm 231 " --> pdb=" O ASPAm 227 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLYAm 233 " --> pdb=" O LEUAm 229 " (cutoff:3.500A) Processing helix chain 'Am' and resid 240 through 245 removed outlier: 4.142A pdb=" N VALAm 244 " --> pdb=" O GLYAm 240 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N ASNAm 245 " --> pdb=" O TYRAm 241 " (cutoff:3.500A) No H-bonds generated for 'chain 'Am' and resid 240 through 245' Processing helix chain 'Am' and resid 271 through 285 removed outlier: 4.644A pdb=" N METAm 277 " --> pdb=" O ARGAm 273 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ARGAm 281 " --> pdb=" O METAm 277 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N HISAm 285 " --> pdb=" O ARGAm 281 " (cutoff:3.500A) Processing helix chain 'Am' and resid 301 through 306 removed outlier: 3.795A pdb=" N LYSAm 305 " --> pdb=" O GLNAm 301 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N PHEAm 306 " --> pdb=" O PROAm 302 " (cutoff:3.500A) No H-bonds generated for 'chain 'Am' and resid 301 through 306' Processing helix chain 'Am' and resid 310 through 316 removed outlier: 4.315A pdb=" N TYRAm 314 " --> pdb=" O LEUAm 310 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASNAm 315 " --> pdb=" O ARGAm 311 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLYAm 316 " --> pdb=" O HISAm 312 " (cutoff:3.500A) No H-bonds generated for 'chain 'Am' and resid 310 through 316' Processing helix chain 'Aq' and resid 30 through 38 removed outlier: 3.734A pdb=" N HISAq 36 " --> pdb=" O TYRAq 32 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASPAq 37 " --> pdb=" O ALAAq 33 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N LEUAq 38 " --> pdb=" O GLUAq 34 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 55 through 60 removed outlier: 5.103A pdb=" N ARGAq 60 " --> pdb=" O METAq 56 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 85 through 94 removed outlier: 6.699A pdb=" N PHEAq 89 " --> pdb=" O ASPAq 85 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N PHEAq 90 " --> pdb=" O METAq 86 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N THRAq 91 " --> pdb=" O GLYAq 87 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLUAq 92 " --> pdb=" O ALAAq 88 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N GLNAq 93 " --> pdb=" O PHEAq 89 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N HISAq 94 " --> pdb=" O PHEAq 90 " (cutoff:3.500A) No H-bonds generated for 'chain 'Aq' and resid 85 through 94' Processing helix chain 'Aq' and resid 113 through 121 removed outlier: 3.974A pdb=" N LEUAq 119 " --> pdb=" O LEUAq 115 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHEAq 120 " --> pdb=" O ALAAq 116 " (cutoff:3.500A) Proline residue: Aq 121 - end of helix Processing helix chain 'Aq' and resid 126 through 154 removed outlier: 3.989A pdb=" N GLUAq 131 " --> pdb=" O ARGAq 127 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ALAAq 132 " --> pdb=" O ALAAq 128 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ARGAq 134 " --> pdb=" O THRAq 130 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ILEAq 135 " --> pdb=" O GLUAq 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASPAq 139 " --> pdb=" O ILEAq 135 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 162 through 168 removed outlier: 4.519A pdb=" N SERAq 167 " --> pdb=" O LEUAq 163 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N GLNAq 168 " --> pdb=" O SERAq 164 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 213 through 218 removed outlier: 3.635A pdb=" N LEUAq 217 " --> pdb=" O PROAq 213 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N SERAq 218 " --> pdb=" O PROAq 214 " (cutoff:3.500A) No H-bonds generated for 'chain 'Aq' and resid 213 through 218' Processing helix chain 'Aq' and resid 222 through 228 removed outlier: 4.321A pdb=" N GLYAq 228 " --> pdb=" O VALAq 224 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 316 through 325 removed outlier: 3.826A pdb=" N ARGAq 320 " --> pdb=" O PHEAq 316 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N SERAq 322 " --> pdb=" O TRPAq 318 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ARGAq 323 " --> pdb=" O LYSAq 319 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N SERAq 324 " --> pdb=" O ARGAq 320 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEUAq 325 " --> pdb=" O LYSAq 321 " (cutoff:3.500A) Processing helix chain 'BE' and resid 80 through 85 removed outlier: 5.028A pdb=" N GLUBE 84 " --> pdb=" O SERBE 80 " (cutoff:3.500A) Proline residue: BE 85 - end of helix No H-bonds generated for 'chain 'BE' and resid 80 through 85' Processing helix chain 'BE' and resid 92 through 99 removed outlier: 6.262A pdb=" N HISBE 98 " --> pdb=" O TYRBE 94 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N ARGBE 99 " --> pdb=" O ARGBE 95 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 33 through 46 removed outlier: 3.722A pdb=" N ALAAk 41 " --> pdb=" O ALAAk 37 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LYSAk 43 " --> pdb=" O GLNAk 39 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARGAk 44 " --> pdb=" O GLUAk 40 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 70 through 88 removed outlier: 3.914A pdb=" N GLUAk 74 " --> pdb=" O ILEAk 70 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLNAk 75 " --> pdb=" O ASNAk 71 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N SERAk 76 " --> pdb=" O VALAk 72 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VALAk 83 " --> pdb=" O HISAk 79 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASPAk 85 " --> pdb=" O CYSAk 81 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N METAk 87 " --> pdb=" O VALAk 83 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 98 through 110 removed outlier: 4.024A pdb=" N LEUAk 102 " --> pdb=" O SERAk 98 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ALAAk 104 " --> pdb=" O GLYAk 100 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALAAk 109 " --> pdb=" O ALAAk 105 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 113 through 118 removed outlier: 4.820A pdb=" N ILEAk 117 " --> pdb=" O TYRAk 113 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N GLYAk 118 " --> pdb=" O PROAk 114 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ak' and resid 113 through 118' Processing helix chain 'Ak' and resid 129 through 149 removed outlier: 4.095A pdb=" N GLNAk 138 " --> pdb=" O ARGAk 134 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALAAk 143 " --> pdb=" O ARGAk 139 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N VALAk 149 " --> pdb=" O ALAAk 145 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 152 through 167 removed outlier: 3.718A pdb=" N ALAAk 166 " --> pdb=" O SERAk 162 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEUAk 167 " --> pdb=" O LEUAk 163 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 176 through 183 removed outlier: 4.913A pdb=" N SERAk 180 " --> pdb=" O ALAAk 176 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N LEUAk 181 " --> pdb=" O VALAk 177 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 189 through 194 removed outlier: 4.928A pdb=" N PHEAk 193 " --> pdb=" O SERAk 189 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N ARGAk 194 " --> pdb=" O ALAAk 190 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ak' and resid 189 through 194' Processing helix chain 'Ak' and resid 207 through 214 removed outlier: 3.776A pdb=" N GLNAk 213 " --> pdb=" O ARGAk 209 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VALAk 214 " --> pdb=" O HISAk 210 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 230 through 239 removed outlier: 4.037A pdb=" N HISAk 234 " --> pdb=" O ASPAk 230 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLUAk 236 " --> pdb=" O ALAAk 232 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLYAk 239 " --> pdb=" O ARGAk 235 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 251 through 258 removed outlier: 3.883A pdb=" N LEUAk 255 " --> pdb=" O ASNAk 251 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N PHEAk 256 " --> pdb=" O HISAk 252 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N SERAk 257 " --> pdb=" O GLUAk 253 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N ALAAk 258 " --> pdb=" O ASPAk 254 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ak' and resid 251 through 258' Processing helix chain 'Ak' and resid 260 through 276 removed outlier: 3.799A pdb=" N ALAAk 265 " --> pdb=" O ALAAk 261 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N VALAk 268 " --> pdb=" O VALAk 264 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N ALAAk 270 " --> pdb=" O ASPAk 266 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARGAk 274 " --> pdb=" O ALAAk 270 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N PHEAk 275 " --> pdb=" O TRPAk 271 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 277 through 300 removed outlier: 3.865A pdb=" N GLNAk 294 " --> pdb=" O LYSAk 290 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEUAk 295 " --> pdb=" O GLUAk 291 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N ALAAk 300 " --> pdb=" O METAk 296 " (cutoff:3.500A) Processing helix chain 'BP' and resid -4 through 5 removed outlier: 4.851A pdb=" N TRPBP 0 " --> pdb=" O THRBP -4 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N HISBP 4 " --> pdb=" O TRPBP 0 " (cutoff:3.500A) Processing helix chain 'BP' and resid 14 through 19 removed outlier: 3.792A pdb=" N ILEBP 19 " --> pdb=" O PROBP 15 " (cutoff:3.500A) Processing helix chain 'BP' and resid 33 through 64 removed outlier: 3.993A pdb=" N ALABP 38 " --> pdb=" O GLYBP 34 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N VALBP 57 " --> pdb=" O SERBP 53 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARGBP 59 " --> pdb=" O ALABP 55 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLUBP 62 " --> pdb=" O GLUBP 58 " (cutoff:3.500A) Processing helix chain 'BP' and resid 72 through 80 Proline residue: BP 80 - end of helix Processing helix chain 'BP' and resid 142 through 147 removed outlier: 4.415A pdb=" N PHEBP 146 " --> pdb=" O ASPBP 142 " (cutoff:3.500A) Processing helix chain 'BP' and resid 161 through 169 removed outlier: 3.663A pdb=" N ASPBP 169 " --> pdb=" O TRPBP 165 " (cutoff:3.500A) Processing helix chain 'BP' and resid 170 through 178 Proline residue: BP 174 - end of helix Proline residue: BP 177 - end of helix Processing helix chain 'Ad' and resid 29 through 35 removed outlier: 6.189A pdb=" N HISAd 33 " --> pdb=" O PROAd 29 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N METAd 34 " --> pdb=" O GLUAd 30 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 40 through 46 removed outlier: 5.455A pdb=" N GLYAd 44 " --> pdb=" O METAd 40 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLNAd 45 " --> pdb=" O SERAd 41 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 62 through 73 removed outlier: 4.254A pdb=" N GLUAd 68 " --> pdb=" O ASPAd 64 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N LEUAd 72 " --> pdb=" O GLUAd 68 " (cutoff:3.500A) Proline residue: Ad 73 - end of helix Processing helix chain 'Ad' and resid 80 through 86 removed outlier: 3.524A pdb=" N GLNAd 85 " --> pdb=" O PHEAd 81 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N ALAAd 86 " --> pdb=" O ARGAd 82 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 192 through 205 removed outlier: 4.180A pdb=" N GLUAd 199 " --> pdb=" O ARGAd 195 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LYSAd 202 " --> pdb=" O GLUAd 198 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ILEAd 203 " --> pdb=" O GLUAd 199 " (cutoff:3.500A) Proline residue: Ad 205 - end of helix Processing helix chain 'Ad' and resid 222 through 237 removed outlier: 3.616A pdb=" N ALAAd 227 " --> pdb=" O LEUAd 223 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N HISAd 230 " --> pdb=" O ARGAd 226 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HISAd 231 " --> pdb=" O ALAAd 227 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLYAd 235 " --> pdb=" O HISAd 231 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLYAd 237 " --> pdb=" O LEUAd 233 " (cutoff:3.500A) Processing helix chain 'BF' and resid 31 through 40 removed outlier: 3.729A pdb=" N GLUBF 38 " --> pdb=" O GLUBF 34 " (cutoff:3.500A) Processing helix chain 'BF' and resid 42 through 52 removed outlier: 3.624A pdb=" N VALBF 46 " --> pdb=" O ASPBF 42 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALABF 47 " --> pdb=" O GLUBF 43 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N SERBF 48 " --> pdb=" O ALABF 44 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N TYRBF 50 " --> pdb=" O VALBF 46 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N LYSBF 51 " --> pdb=" O ALABF 47 " (cutoff:3.500A) Proline residue: BF 52 - end of helix Processing helix chain 'BF' and resid 64 through 69 removed outlier: 3.758A pdb=" N GLYBF 69 " --> pdb=" O PROBF 65 " (cutoff:3.500A) Processing helix chain 'BF' and resid 80 through 85 removed outlier: 3.630A pdb=" N METBF 84 " --> pdb=" O SERBF 80 " (cutoff:3.500A) Processing helix chain 'BF' and resid 91 through 99 Processing helix chain 'BF' and resid 102 through 107 removed outlier: 4.029A pdb=" N ILEBF 106 " --> pdb=" O ASPBF 102 " (cutoff:3.500A) Processing helix chain 'Av' and resid 42 through 54 removed outlier: 3.878A pdb=" N ASPAv 47 " --> pdb=" O LYSAv 43 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ARGAv 48 " --> pdb=" O THRAv 44 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARGAv 51 " --> pdb=" O ASPAv 47 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LYSAv 52 " --> pdb=" O ARGAv 48 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N PHEAv 53 " --> pdb=" O GLUAv 49 " (cutoff:3.500A) Processing helix chain 'Av' and resid 76 through 81 removed outlier: 4.737A pdb=" N GLYAv 80 " --> pdb=" O METAv 76 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N LYSAv 81 " --> pdb=" O TYRAv 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'Av' and resid 76 through 81' Processing helix chain 'Av' and resid 107 through 115 removed outlier: 4.351A pdb=" N ILEAv 113 " --> pdb=" O PHEAv 109 " (cutoff:3.500A) Processing helix chain 'Av' and resid 119 through 130 removed outlier: 4.012A pdb=" N ASPAv 125 " --> pdb=" O GLUAv 121 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N ARGAv 126 " --> pdb=" O GLUAv 122 " (cutoff:3.500A) Processing helix chain 'Av' and resid 134 through 162 removed outlier: 4.594A pdb=" N ARGAv 138 " --> pdb=" O SERAv 134 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N GLNAv 139 " --> pdb=" O PROAv 135 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASPAv 142 " --> pdb=" O ARGAv 138 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLNAv 144 " --> pdb=" O VALAv 140 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ARGAv 147 " --> pdb=" O ASNAv 143 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLYAv 150 " --> pdb=" O LYSAv 146 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VALAv 152 " --> pdb=" O ARGAv 148 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N SERAv 157 " --> pdb=" O ALAAv 153 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEUAv 159 " --> pdb=" O ARGAv 155 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N ILEAv 161 " --> pdb=" O SERAv 157 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYSAv 162 " --> pdb=" O METAv 158 " (cutoff:3.500A) Processing helix chain 'Af' and resid 23 through 46 removed outlier: 3.924A pdb=" N LYSAf 33 " --> pdb=" O GLNAf 29 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARGAf 34 " --> pdb=" O GLNAf 30 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N METAf 39 " --> pdb=" O ASPAf 35 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ALAAf 42 " --> pdb=" O GLUAf 38 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ILEAf 43 " --> pdb=" O METAf 39 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARGAf 45 " --> pdb=" O GLUAf 41 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N GLUAf 46 " --> pdb=" O ALAAf 42 " (cutoff:3.500A) Processing helix chain 'Af' and resid 80 through 89 removed outlier: 4.409A pdb=" N ARGAf 85 " --> pdb=" O TYRAf 81 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N GLNAf 86 " --> pdb=" O GLYAf 82 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLYAf 89 " --> pdb=" O ARGAf 85 " (cutoff:3.500A) Processing helix chain 'Af' and resid 95 through 106 removed outlier: 3.798A pdb=" N GLNAf 100 " --> pdb=" O PROAf 96 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N GLNAf 105 " --> pdb=" O GLUAf 101 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LEUAf 106 " --> pdb=" O LEUAf 102 " (cutoff:3.500A) Processing helix chain 'Af' and resid 125 through 131 removed outlier: 4.324A pdb=" N GLUAf 129 " --> pdb=" O ALAAf 125 " (cutoff:3.500A) Processing helix chain 'Af' and resid 116 through 121 removed outlier: 3.563A pdb=" N ALAAf 120 " --> pdb=" O PROAf 117 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N GLYAf 121 " --> pdb=" O PROAf 118 " (cutoff:3.500A) Processing helix chain 'Af' and resid 149 through 154 removed outlier: 3.579A pdb=" N ARGAf 152 " --> pdb=" O GLNAf 149 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SERAf 153 " --> pdb=" O PROAf 150 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N GLUAf 154 " --> pdb=" O SERAf 151 " (cutoff:3.500A) No H-bonds generated for 'chain 'Af' and resid 149 through 154' Processing helix chain 'As' and resid 53 through 68 removed outlier: 4.357A pdb=" N GLUAs 65 " --> pdb=" O LEUAs 61 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N CYSAs 66 " --> pdb=" O VALAs 62 " (cutoff:3.500A) Proline residue: As 68 - end of helix Processing helix chain 'As' and resid 83 through 94 removed outlier: 3.705A pdb=" N GLUAs 92 " --> pdb=" O LYSAs 88 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ARGAs 93 " --> pdb=" O LYSAs 89 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ASNAs 94 " --> pdb=" O LEUAs 90 " (cutoff:3.500A) Processing helix chain 'As' and resid 97 through 104 removed outlier: 3.895A pdb=" N LEUAs 104 " --> pdb=" O GLNAs 100 " (cutoff:3.500A) Processing helix chain 'As' and resid 105 through 115 removed outlier: 6.423A pdb=" N VALAs 109 " --> pdb=" O ASPAs 105 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLUAs 111 " --> pdb=" O ASPAs 107 " (cutoff:3.500A) Processing helix chain 'As' and resid 120 through 141 removed outlier: 3.962A pdb=" N ALAAs 128 " --> pdb=" O VALAs 124 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THRAs 130 " --> pdb=" O GLUAs 126 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N THRAs 133 " --> pdb=" O ARGAs 129 " (cutoff:3.500A) Proline residue: As 134 - end of helix removed outlier: 3.771A pdb=" N GLNAs 137 " --> pdb=" O THRAs 133 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLUAs 139 " --> pdb=" O LEUAs 135 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N VALAs 140 " --> pdb=" O LYSAs 136 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N SERAs 141 " --> pdb=" O GLNAs 137 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 9 through 17 removed outlier: 3.767A pdb=" N LEUAe 16 " --> pdb=" O ASNAe 12 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N GLYAe 17 " --> pdb=" O LEUAe 13 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 78 through 85 removed outlier: 4.329A pdb=" N HISAe 83 " --> pdb=" O GLNAe 79 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 137 through 142 removed outlier: 4.285A pdb=" N TRPAe 141 " --> pdb=" O ALAAe 137 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N GLUAe 142 " --> pdb=" O PROAe 138 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ae' and resid 137 through 142' Processing helix chain 'Ae' and resid 147 through 152 removed outlier: 4.055A pdb=" N THRAe 151 " --> pdb=" O TYRAe 147 " (cutoff:3.500A) Proline residue: Ae 152 - end of helix No H-bonds generated for 'chain 'Ae' and resid 147 through 152' Processing helix chain 'Ae' and resid 195 through 209 removed outlier: 3.611A pdb=" N PHEAe 203 " --> pdb=" O ALAAe 199 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 251 through 274 removed outlier: 3.655A pdb=" N METAe 260 " --> pdb=" O ILEAe 256 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TRPAe 264 " --> pdb=" O METAe 260 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEUAe 265 " --> pdb=" O GLUAe 261 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLYAe 274 " --> pdb=" O METAe 270 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 71 through 76 removed outlier: 4.542A pdb=" N ASNAe 74 " --> pdb=" O GLYAe 71 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THRAe 75 " --> pdb=" O ASNAe 72 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 65 through 83 removed outlier: 3.930A pdb=" N LEUAc 74 " --> pdb=" O GLUAc 70 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ARGAc 77 " --> pdb=" O TYRAc 73 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLNAc 80 " --> pdb=" O GLUAc 76 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N SERAc 83 " --> pdb=" O GLNAc 79 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 90 through 99 removed outlier: 3.734A pdb=" N SERAc 97 " --> pdb=" O ALAAc 93 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ARGAc 98 " --> pdb=" O PHEAc 94 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLYAc 99 " --> pdb=" O PHEAc 95 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 109 through 117 removed outlier: 3.618A pdb=" N ILEAc 113 " --> pdb=" O ASPAc 109 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 120 through 134 removed outlier: 3.708A pdb=" N GLNAc 124 " --> pdb=" O LEUAc 120 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N VALAc 130 " --> pdb=" O ALAAc 126 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N GLNAc 132 " --> pdb=" O LYSAc 128 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 141 through 146 removed outlier: 3.697A pdb=" N LEUAc 145 " --> pdb=" O THRAc 141 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TRPAc 146 " --> pdb=" O SERAc 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ac' and resid 141 through 146' Processing helix chain 'Ac' and resid 147 through 152 removed outlier: 4.808A pdb=" N LEUAc 151 " --> pdb=" O GLNAc 147 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N GLYAc 152 " --> pdb=" O PROAc 148 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ac' and resid 147 through 152' Processing helix chain 'Ac' and resid 193 through 207 removed outlier: 3.784A pdb=" N ILEAc 202 " --> pdb=" O ALAAc 198 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNAc 205 " --> pdb=" O ALAAc 201 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 245 through 250 removed outlier: 3.825A pdb=" N PHEAc 249 " --> pdb=" O GLNAc 245 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N GLUAc 250 " --> pdb=" O PHEAc 246 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ac' and resid 245 through 250' Processing helix chain 'Ac' and resid 260 through 269 removed outlier: 4.959A pdb=" N LEUAc 265 " --> pdb=" O ARGAc 261 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N GLNAc 266 " --> pdb=" O HISAc 262 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N TYRAc 267 " --> pdb=" O GLUAc 263 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N SERAc 268 " --> pdb=" O LEUAc 264 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ASPAc 269 " --> pdb=" O LEUAc 265 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 273 through 284 removed outlier: 3.940A pdb=" N LYSAc 278 " --> pdb=" O ALAAc 274 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALAAc 279 " --> pdb=" O GLUAc 275 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ILEAc 283 " --> pdb=" O ALAAc 279 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 59 through 64 removed outlier: 4.019A pdb=" N THRAh 63 " --> pdb=" O PROAh 59 " (cutoff:3.500A) removed outlier: 5.918A pdb=" N VALAh 64 " --> pdb=" O LYSAh 60 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ah' and resid 59 through 64' Processing helix chain 'Ah' and resid 72 through 77 removed outlier: 6.092A pdb=" N ARGAh 76 " --> pdb=" O SERAh 72 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N ASNAh 77 " --> pdb=" O TYRAh 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ah' and resid 72 through 77' Processing helix chain 'Ah' and resid 78 through 83 removed outlier: 4.199A pdb=" N SERAh 82 " --> pdb=" O ARGAh 78 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N ASPAh 83 " --> pdb=" O THRAh 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ah' and resid 78 through 83' Processing helix chain 'Ah' and resid 99 through 104 removed outlier: 3.939A pdb=" N ASPAh 104 " --> pdb=" O ASPAh 100 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 105 through 128 removed outlier: 3.986A pdb=" N ARGAh 109 " --> pdb=" O ARGAh 105 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N TYRAh 112 " --> pdb=" O GLUAh 108 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARGAh 113 " --> pdb=" O ARGAh 109 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N PHEAh 114 " --> pdb=" O LEUAh 110 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N TYRAh 115 " --> pdb=" O SERAh 111 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLUAh 118 " --> pdb=" O PHEAh 114 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N THRAh 119 " --> pdb=" O TYRAh 115 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYSAh 120 " --> pdb=" O ASNAh 116 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TRPAh 123 " --> pdb=" O THRAh 119 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THRAh 128 " --> pdb=" O LYSAh 124 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 129 through 143 removed outlier: 5.156A pdb=" N GLYAh 133 " --> pdb=" O PROAh 129 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N METAh 134 " --> pdb=" O GLUAh 130 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEUAh 135 " --> pdb=" O LEUAh 131 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEUAh 136 " --> pdb=" O ILEAh 132 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THRAh 140 " --> pdb=" O LEUAh 136 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLYAh 143 " --> pdb=" O GLUAh 139 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 149 through 170 removed outlier: 3.551A pdb=" N LEUAh 153 " --> pdb=" O ALAAh 149 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ASPAh 154 " --> pdb=" O PROAh 150 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N HISAh 158 " --> pdb=" O ASPAh 154 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ARGAh 164 " --> pdb=" O THRAh 160 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N TYRAh 165 " --> pdb=" O ARGAh 161 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILEAh 169 " --> pdb=" O TYRAh 165 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLYAh 170 " --> pdb=" O TRPAh 166 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 199 through 219 removed outlier: 3.889A pdb=" N METAh 207 " --> pdb=" O ARGAh 203 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASPAh 208 " --> pdb=" O HISAh 204 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYSAh 216 " --> pdb=" O ALAAh 212 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 224 through 230 removed outlier: 4.197A pdb=" N ARGAh 228 " --> pdb=" O TYRAh 224 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N TRPAh 229 " --> pdb=" O LEUAh 225 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N GLYAh 230 " --> pdb=" O TRPAh 226 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ah' and resid 224 through 230' Processing helix chain 'Ah' and resid 260 through 266 removed outlier: 3.557A pdb=" N VALAh 264 " --> pdb=" O THRAh 260 " (cutoff:3.500A) Proline residue: Ah 266 - end of helix Processing helix chain 'Ah' and resid 269 through 277 removed outlier: 4.353A pdb=" N ILEAh 273 " --> pdb=" O THRAh 269 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARGAh 274 " --> pdb=" O HISAh 270 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLUAh 275 " --> pdb=" O GLUAh 271 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ARGAh 276 " --> pdb=" O GLNAh 272 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 290 through 295 removed outlier: 5.674A pdb=" N SERAh 294 " --> pdb=" O GLUAh 290 " (cutoff:3.500A) Proline residue: Ah 295 - end of helix No H-bonds generated for 'chain 'Ah' and resid 290 through 295' Processing helix chain 'Ah' and resid 309 through 322 removed outlier: 3.582A pdb=" N LYSAh 321 " --> pdb=" O ASPAh 317 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAh 322 " --> pdb=" O LEUAh 318 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 335 through 349 removed outlier: 3.563A pdb=" N LEUAh 341 " --> pdb=" O ASPAh 337 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N PHEAh 342 " --> pdb=" O VALAh 338 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N TYRAh 343 " --> pdb=" O ARGAh 339 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASNAh 347 " --> pdb=" O TYRAh 343 " (cutoff:3.500A) Proline residue: Ah 348 - end of helix Processing helix chain 'Ah' and resid 350 through 357 removed outlier: 3.644A pdb=" N ASPAh 355 " --> pdb=" O ARGAh 351 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 360 through 366 removed outlier: 3.987A pdb=" N VALAh 364 " --> pdb=" O TRPAh 360 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 368 through 388 removed outlier: 3.844A pdb=" N ALAAh 372 " --> pdb=" O GLNAh 368 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LEUAh 374 " --> pdb=" O VALAh 370 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N GLUAh 376 " --> pdb=" O ALAAh 372 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N LYSAh 377 " --> pdb=" O GLUAh 373 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALAAh 381 " --> pdb=" O LYSAh 377 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASNAh 386 " --> pdb=" O ARGAh 382 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 390 through 402 removed outlier: 3.689A pdb=" N VALAh 394 " --> pdb=" O ASNAh 390 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ARGAh 395 " --> pdb=" O ALAAh 391 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLUAh 400 " --> pdb=" O ALAAh 396 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 406 through 411 removed outlier: 3.644A pdb=" N THRAh 410 " --> pdb=" O ASPAh 406 " (cutoff:3.500A) Proline residue: Ah 411 - end of helix No H-bonds generated for 'chain 'Ah' and resid 406 through 411' Processing helix chain 'Ah' and resid 412 through 431 removed outlier: 3.660A pdb=" N ALAAh 417 " --> pdb=" O LYSAh 413 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALAAh 418 " --> pdb=" O THRAh 414 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLUAh 425 " --> pdb=" O CYSAh 421 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARGAh 428 " --> pdb=" O THRAh 424 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 433 through 443 removed outlier: 4.341A pdb=" N ALAAh 437 " --> pdb=" O THRAh 433 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ALAAh 438 " --> pdb=" O ALAAh 434 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N LEUAh 443 " --> pdb=" O LEUAh 439 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 444 through 452 removed outlier: 3.901A pdb=" N GLNAh 450 " --> pdb=" O METAh 446 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N GLYAh 451 " --> pdb=" O GLUAh 447 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N METAh 452 " --> pdb=" O ARGAh 448 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 453 through 481 removed outlier: 3.766A pdb=" N TYRAh 460 " --> pdb=" O ALAAh 456 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARGAh 461 " --> pdb=" O PHEAh 457 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N HISAh 462 " --> pdb=" O LEUAh 458 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASPAh 465 " --> pdb=" O ARGAh 461 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ALAAh 466 " --> pdb=" O HISAh 462 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N PHEAh 479 " --> pdb=" O TRPAh 475 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALAAh 480 " --> pdb=" O ALAAh 476 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N GLYAh 481 " --> pdb=" O GLYAh 477 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 485 through 497 removed outlier: 3.728A pdb=" N LEUAh 489 " --> pdb=" O GLUAh 485 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ASPAh 490 " --> pdb=" O GLUAh 486 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEUAh 493 " --> pdb=" O LEUAh 489 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N GLUAh 494 " --> pdb=" O ASPAh 490 " (cutoff:3.500A) Processing helix chain 'BD' and resid 36 through 53 removed outlier: 3.514A pdb=" N HISBD 45 " --> pdb=" O CYSBD 41 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARGBD 49 " --> pdb=" O HISBD 45 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N GLYBD 53 " --> pdb=" O ARGBD 49 " (cutoff:3.500A) Processing helix chain 'BD' and resid 77 through 88 removed outlier: 3.870A pdb=" N LEUBD 82 " --> pdb=" O ALABD 78 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARGBD 87 " --> pdb=" O ASPBD 83 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N METBD 88 " --> pdb=" O ALABD 84 " (cutoff:3.500A) Processing helix chain 'BD' and resid 89 through 97 removed outlier: 3.953A pdb=" N ALABD 94 " --> pdb=" O PROBD 90 " (cutoff:3.500A) Processing helix chain 'Ay' and resid 68 through 76 removed outlier: 3.537A pdb=" N TYRAy 72 " --> pdb=" O TYRAy 68 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N GLUAy 73 " --> pdb=" O LYSAy 69 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ALAAy 74 " --> pdb=" O GLNAy 70 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LYSAy 76 " --> pdb=" O TYRAy 72 " (cutoff:3.500A) Processing helix chain 'Ay' and resid 78 through 116 removed outlier: 3.593A pdb=" N ASNAy 83 " --> pdb=" O GLUAy 79 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ASNAy 92 " --> pdb=" O VALAy 88 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N GLUAy 99 " --> pdb=" O ARGAy 95 " (cutoff:3.500A) Proline residue: Ay 100 - end of helix removed outlier: 4.047A pdb=" N LYSAy 104 " --> pdb=" O PROAy 100 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ASNAy 107 " --> pdb=" O LEUAy 103 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N TRPAy 110 " --> pdb=" O SERAy 106 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TRPAy 112 " --> pdb=" O GLUAy 108 " (cutoff:3.500A) Processing helix chain 'Ay' and resid 117 through 126 removed outlier: 3.613A pdb=" N GLNAy 123 " --> pdb=" O PROAy 119 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLUAy 124 " --> pdb=" O THRAy 120 " (cutoff:3.500A) Processing helix chain 'Ay' and resid 128 through 137 removed outlier: 3.731A pdb=" N ARGAy 133 " --> pdb=" O LEUAy 129 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ARGAy 134 " --> pdb=" O ASPAy 130 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N VALAy 135 " --> pdb=" O GLUAy 131 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ARGAy 137 " --> pdb=" O ARGAy 133 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 28 through 33 removed outlier: 4.537A pdb=" N LEUAg 32 " --> pdb=" O VALAg 28 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ASNAg 33 " --> pdb=" O PROAg 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ag' and resid 28 through 33' Processing helix chain 'Ag' and resid 56 through 63 removed outlier: 6.327A pdb=" N TRPAg 63 " --> pdb=" O GLUAg 59 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 79 through 91 removed outlier: 3.521A pdb=" N LEUAg 83 " --> pdb=" O SERAg 79 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ALAAg 86 " --> pdb=" O ALAAg 82 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLUAg 88 " --> pdb=" O LYSAg 84 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N METAg 89 " --> pdb=" O GLUAg 85 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N VALAg 90 " --> pdb=" O ALAAg 86 " (cutoff:3.500A) Proline residue: Ag 91 - end of helix Processing helix chain 'Ag' and resid 95 through 100 removed outlier: 4.422A pdb=" N VALAg 99 " --> pdb=" O GLUAg 95 " (cutoff:3.500A) Proline residue: Ag 100 - end of helix No H-bonds generated for 'chain 'Ag' and resid 95 through 100' Processing helix chain 'Ag' and resid 116 through 121 removed outlier: 4.182A pdb=" N ASNAg 120 " --> pdb=" O ARGAg 116 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N TYRAg 121 " --> pdb=" O TRPAg 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ag' and resid 116 through 121' Processing helix chain 'Ag' and resid 122 through 135 removed outlier: 3.890A pdb=" N TYRAg 129 " --> pdb=" O HISAg 125 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLNAg 132 " --> pdb=" O ARGAg 128 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 158 through 180 removed outlier: 4.657A pdb=" N THRAg 162 " --> pdb=" O ASPAg 158 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILEAg 165 " --> pdb=" O GLUAg 161 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N TYRAg 168 " --> pdb=" O ALAAg 164 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ARGAg 169 " --> pdb=" O ILEAg 165 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARGAg 177 " --> pdb=" O ILEAg 173 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N VALAg 180 " --> pdb=" O ASNAg 176 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 181 through 223 removed outlier: 3.577A pdb=" N GLUAg 188 " --> pdb=" O ARGAg 184 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N TYRAg 195 " --> pdb=" O GLUAg 191 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N THRAg 204 " --> pdb=" O LYSAg 200 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N PHEAg 205 " --> pdb=" O VALAg 201 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N TRPAg 206 " --> pdb=" O GLNAg 202 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEUAg 212 " --> pdb=" O ASNAg 208 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N GLYAg 223 " --> pdb=" O METAg 219 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 60 through 68 removed outlier: 3.534A pdb=" N GLNAx 66 " --> pdb=" O ARGAx 62 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N LYSAx 68 " --> pdb=" O TRPAx 64 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 139 through 144 removed outlier: 5.530A pdb=" N LYSAx 144 " --> pdb=" O VALAx 140 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 166 through 172 Processing helix chain 'Ax' and resid 191 through 196 removed outlier: 5.444A pdb=" N LEUAx 196 " --> pdb=" O THRAx 192 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 207 through 212 removed outlier: 5.487A pdb=" N PHEAx 212 " --> pdb=" O METAx 208 " (cutoff:3.500A) Processing helix chain 'BL' and resid 94 through 99 removed outlier: 4.137A pdb=" N METBL 98 " --> pdb=" O GLYBL 94 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N SERBL 99 " --> pdb=" O ALABL 95 " (cutoff:3.500A) No H-bonds generated for 'chain 'BL' and resid 94 through 99' Processing helix chain 'BL' and resid 213 through 218 removed outlier: 3.831A pdb=" N VALBL 217 " --> pdb=" O SERBL 213 " (cutoff:3.500A) removed outlier: 5.882A pdb=" N THRBL 218 " --> pdb=" O LEUBL 214 " (cutoff:3.500A) No H-bonds generated for 'chain 'BL' and resid 213 through 218' Processing helix chain 'BL' and resid 291 through 296 removed outlier: 4.615A pdb=" N GLUBL 296 " --> pdb=" O ARGBL 292 " (cutoff:3.500A) Processing helix chain 'BL' and resid 353 through 358 removed outlier: 3.547A pdb=" N ASNBL 357 " --> pdb=" O GLYBL 353 " (cutoff:3.500A) Processing helix chain 'BL' and resid 361 through 368 removed outlier: 4.477A pdb=" N LEUBL 365 " --> pdb=" O THRBL 361 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LYSBL 366 " --> pdb=" O VALBL 362 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LYSBL 368 " --> pdb=" O ASPBL 364 " (cutoff:3.500A) Processing helix chain 'BL' and resid 371 through 376 removed outlier: 3.868A pdb=" N ARGBL 375 " --> pdb=" O SERBL 371 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N ASPBL 376 " --> pdb=" O TRPBL 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'BL' and resid 371 through 376' Processing helix chain 'BL' and resid 280 through 285 removed outlier: 6.374A pdb=" N ASNBL 284 " --> pdb=" O VALBL 281 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N LYSBL 285 " --> pdb=" O METBL 282 " (cutoff:3.500A) Processing helix chain 'BO' and resid 91 through 96 Proline residue: BO 95 - end of helix No H-bonds generated for 'chain 'BO' and resid 91 through 96' Processing helix chain 'BO' and resid 179 through 184 Processing helix chain 'BO' and resid 171 through 176 removed outlier: 4.918A pdb=" N ASNBO 175 " --> pdb=" O ARGBO 172 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N HISBO 176 " --> pdb=" O HISBO 173 " (cutoff:3.500A) Processing helix chain 'BG' and resid 1276 through 1281 removed outlier: 3.726A pdb=" N LEUBG1280 " --> pdb=" O PHEBG1276 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N LEUBG1281 " --> pdb=" O THRBG1277 " (cutoff:3.500A) No H-bonds generated for 'chain 'BG' and resid 1276 through 1281' Processing helix chain 'BG' and resid 1319 through 1331 removed outlier: 3.980A pdb=" N LEUBG1323 " --> pdb=" O SERBG1319 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N TYRBG1324 " --> pdb=" O TYRBG1320 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLNBG1328 " --> pdb=" O TYRBG1324 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLYBG1331 " --> pdb=" O LYSBG1327 " (cutoff:3.500A) Processing helix chain 'BG' and resid 1336 through 1341 removed outlier: 4.657A pdb=" N GLUBG1340 " --> pdb=" O GLNBG1336 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VALBG1341 " --> pdb=" O PROBG1337 " (cutoff:3.500A) No H-bonds generated for 'chain 'BG' and resid 1336 through 1341' Processing sheet with id= 1, first strand: chain 'A' and resid 132 through 137 removed outlier: 3.756A pdb=" N LYS A 137 " --> pdb=" O THR A 328 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N THR A 328 " --> pdb=" O LYS A 137 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N TYR A 329 " --> pdb=" O GLN A 242 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N GLN A 242 " --> pdb=" O TYR A 329 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 138 through 145 removed outlier: 3.635A pdb=" N PHE A 139 " --> pdb=" O ALA A 155 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N ASN A 149 " --> pdb=" O ASP A 145 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 164 through 169 removed outlier: 3.643A pdb=" N LYS A 165 " --> pdb=" O TYR A 179 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS A 177 " --> pdb=" O SER A 167 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N THR A 175 " --> pdb=" O ARG A 169 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ASP A 176 " --> pdb=" O VAL A 214 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 235 through 238 removed outlier: 5.224A pdb=" N GLN A 235 " --> pdb=" O VAL A 306 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 71 through 74 removed outlier: 3.600A pdb=" N LEU B 107 " --> pdb=" O ILE B 90 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N ILE B 90 " --> pdb=" O LEU B 107 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 212 through 215 removed outlier: 3.946A pdb=" N THR B 325 " --> pdb=" O GLY B 246 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA B 247 " --> pdb=" O ARG B 275 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS B 277 " --> pdb=" O ALA B 247 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N PHE B 249 " --> pdb=" O LYS B 277 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 410 through 415 removed outlier: 3.581A pdb=" N GLN B 422 " --> pdb=" O ALA B 413 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N THR B 420 " --> pdb=" O ASP B 415 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'C' and resid 113 through 116 Processing sheet with id= 9, first strand: chain 'C' and resid 121 through 124 removed outlier: 7.090A pdb=" N LEU C 121 " --> pdb=" O PHE C 130 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N PHE C 130 " --> pdb=" O LEU C 121 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR C 128 " --> pdb=" O ASP C 123 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'D' and resid 23 through 31 Processing sheet with id= 11, first strand: chain 'E' and resid 51 through 57 removed outlier: 4.251A pdb=" N SER E 111 " --> pdb=" O TYR E 107 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'F' and resid 50 through 55 removed outlier: 3.553A pdb=" N LEU F 143 " --> pdb=" O LEU F 15 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N ASP F 17 " --> pdb=" O LEU F 143 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'F' and resid 72 through 76 removed outlier: 3.632A pdb=" N THR F 76 " --> pdb=" O GLY F 81 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N GLY F 81 " --> pdb=" O THR F 76 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'H' and resid 80 through 84 removed outlier: 3.506A pdb=" N THR H 126 " --> pdb=" O ALA H 81 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'H' and resid 119 through 122 removed outlier: 3.938A pdb=" N VAL H 120 " --> pdb=" O THR H 53 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N LEU H 51 " --> pdb=" O LEU H 122 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'I' and resid 82 through 86 removed outlier: 3.512A pdb=" N VAL I 163 " --> pdb=" O VAL I 83 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N MET I 160 " --> pdb=" O LEU I 149 " (cutoff:3.500A) removed outlier: 8.244A pdb=" N TYR I 143 " --> pdb=" O LYS I 166 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'J' and resid 56 through 61 Processing sheet with id= 18, first strand: chain 'J' and resid 88 through 92 removed outlier: 6.231A pdb=" N ILE J 104 " --> pdb=" O LEU J 89 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'L' and resid 2 through 5 removed outlier: 3.523A pdb=" N ARG L 3 " --> pdb=" O PRO L 125 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU L 120 " --> pdb=" O THR L 80 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLU L 124 " --> pdb=" O HIS L 76 " (cutoff:3.500A) removed outlier: 5.828A pdb=" N HIS L 76 " --> pdb=" O GLU L 124 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N VAL L 79 " --> pdb=" O LEU L 55 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N SER L 51 " --> pdb=" O VAL L 83 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'L' and resid 23 through 26 Processing sheet with id= 21, first strand: chain 'L' and resid 38 through 43 removed outlier: 4.638A pdb=" N ASP L 38 " --> pdb=" O ILE L 118 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU L 85 " --> pdb=" O ILE L 115 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'L' and resid 81 through 84 removed outlier: 6.563A pdb=" N ILE L 115 " --> pdb=" O GLU L 84 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'L' and resid 91 through 97 removed outlier: 3.994A pdb=" N VAL L 92 " --> pdb=" O ALA L 109 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA L 109 " --> pdb=" O VAL L 92 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'M' and resid 81 through 86 removed outlier: 7.307A pdb=" N ASN M 81 " --> pdb=" O ARG M 96 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'M' and resid 130 through 137 removed outlier: 6.566A pdb=" N THR M 234 " --> pdb=" O ALA M 200 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N HIS M 196 " --> pdb=" O ASP M 238 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'M' and resid 205 through 216 No H-bonds generated for sheet with id= 26 Processing sheet with id= 27, first strand: chain 'N' and resid 160 through 164 removed outlier: 5.292A pdb=" N ASN N 161 " --> pdb=" O ILE N 231 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N ILE N 231 " --> pdb=" O ASN N 161 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'N' and resid 165 through 171 removed outlier: 3.533A pdb=" N ALA N 221 " --> pdb=" O PHE N 168 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N VAL N 220 " --> pdb=" O ARG N 198 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ARG N 194 " --> pdb=" O GLU N 224 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'O' and resid 175 through 179 removed outlier: 3.976A pdb=" N VAL O 189 " --> pdb=" O VAL O 176 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N GLN O 187 " --> pdb=" O ILE O 178 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'O' and resid 212 through 217 removed outlier: 7.325A pdb=" N HIS O 212 " --> pdb=" O LEU O 233 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N SER O 232 " --> pdb=" O ALA O 237 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ALA O 237 " --> pdb=" O SER O 232 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'P' and resid 46 through 49 removed outlier: 3.659A pdb=" N LYS P 47 " --> pdb=" O LEU P 79 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLN P 49 " --> pdb=" O PHE P 77 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N PHE P 77 " --> pdb=" O GLN P 49 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N THR P 78 " --> pdb=" O ASP P 73 " (cutoff:3.500A) removed outlier: 8.258A pdb=" N ASN P 69 " --> pdb=" O THR P 82 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'P' and resid 85 through 92 removed outlier: 5.902A pdb=" N TYR P 98 " --> pdb=" O SER P 92 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'Q' and resid 82 through 89 removed outlier: 4.753A pdb=" N HIS Q 94 " --> pdb=" O SER Q 89 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'Q' and resid 106 through 110 Processing sheet with id= 35, first strand: chain 'R' and resid 171 through 177 removed outlier: 3.589A pdb=" N SER R 139 " --> pdb=" O TYR R 336 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N THR R 140 " --> pdb=" O GLU R 364 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU R 362 " --> pdb=" O LYS R 142 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N SER R 360 " --> pdb=" O VAL R 144 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'S' and resid 287 through 293 removed outlier: 4.776A pdb=" N GLN S 287 " --> pdb=" O CYS S 262 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N ASN S 256 " --> pdb=" O ASP S 293 " (cutoff:3.500A) removed outlier: 7.692A pdb=" N VAL S 307 " --> pdb=" O ILE S 263 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'U' and resid 49 through 55 removed outlier: 5.976A pdb=" N HIS U 49 " --> pdb=" O SER U 43 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ASN U 37 " --> pdb=" O LYS U 55 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N LEU U 82 " --> pdb=" O GLU U 44 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ARG U 79 " --> pdb=" O ASP U 74 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU U 68 " --> pdb=" O GLU U 85 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'V' and resid 44 through 48 Processing sheet with id= 39, first strand: chain 'W' and resid 76 through 80 removed outlier: 6.169A pdb=" N LEU W 85 " --> pdb=" O GLU W 100 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'X' and resid 165 through 171 removed outlier: 3.552A pdb=" N PHE X 227 " --> pdb=" O ASN X 166 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'X' and resid 285 through 288 removed outlier: 6.691A pdb=" N MET X 263 " --> pdb=" O ASN X 288 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'X' and resid 410 through 417 removed outlier: 3.551A pdb=" N ALA X 410 " --> pdb=" O LEU X 341 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N SER X 412 " --> pdb=" O CYS X 339 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE X 414 " --> pdb=" O HIS X 337 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N THR X 416 " --> pdb=" O THR X 335 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'X' and resid 257 through 260 removed outlier: 8.506A pdb=" N ASN X 257 " --> pdb=" O ALA X 296 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALA X 296 " --> pdb=" O ASN X 257 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'X' and resid 258 through 265 removed outlier: 4.512A pdb=" N TYR X 258 " --> pdb=" O GLN X 344 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'BA' and resid 87 through 90 removed outlier: 3.550A pdb=" N VALBA 88 " --> pdb=" O VALBA 68 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ARGBA 72 " --> pdb=" O LEUBA 90 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N PHEBA 114 " --> pdb=" O LEUBA 67 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILEBA 69 " --> pdb=" O PHEBA 114 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N SERBA 118 " --> pdb=" O VALBA 71 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'BB' and resid 65 through 69 removed outlier: 5.868A pdb=" N ARGBB 65 " --> pdb=" O GLNBB 77 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N GLUBB 73 " --> pdb=" O SERBB 69 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'Aw' and resid 163 through 168 removed outlier: 6.329A pdb=" N ARGAw 163 " --> pdb=" O ARGAw 177 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILEAw 173 " --> pdb=" O GLUAw 167 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'Bj' and resid 89 through 95 removed outlier: 4.066A pdb=" N SERBj 89 " --> pdb=" O GLNBj 85 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N THRBj 83 " --> pdb=" O ASNBj 91 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Al' and resid 125 through 131 removed outlier: 4.770A pdb=" N SERAl 126 " --> pdb=" O HISAl 184 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VALAl 181 " --> pdb=" O ILEAl 193 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N THRAl 189 " --> pdb=" O CYSAl 185 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'BI' and resid 148 through 151 removed outlier: 3.661A pdb=" N THRBI 149 " --> pdb=" O VALBI 260 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VALBI 258 " --> pdb=" O VALBI 151 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N ASPBI 85 " --> pdb=" O VALBI 261 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N THRBI 97 " --> pdb=" O VALBI 234 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'BI' and resid 197 through 201 removed outlier: 3.969A pdb=" N LEUBI 197 " --> pdb=" O LEUBI 215 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N GLNBI 211 " --> pdb=" O ALABI 201 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Az' and resid 76 through 80 removed outlier: 3.686A pdb=" N ASPAz 80 " --> pdb=" O TYRAz 84 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N TYRAz 84 " --> pdb=" O ASPAz 80 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'Ab' and resid 43 through 50 removed outlier: 3.631A pdb=" N ILEAb 12 " --> pdb=" O LYSAb 44 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASPAb 46 " --> pdb=" O ILEAb 12 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARGAb 11 " --> pdb=" O ILEAb 60 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N SERAb 15 " --> pdb=" O SERAb 56 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N SERAb 56 " --> pdb=" O SERAb 15 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N SERAb 55 " --> pdb=" O ILEAb 71 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILEAb 71 " --> pdb=" O SERAb 55 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N SERAb 65 " --> pdb=" O TYRAb 61 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'Ai' and resid 5 through 10 removed outlier: 6.017A pdb=" N SERAi 5 " --> pdb=" O VALAi 409 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N VALAi 405 " --> pdb=" O GLYAi 9 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'Ai' and resid 36 through 39 removed outlier: 4.587A pdb=" N PHEAi 36 " --> pdb=" O ALAAi 290 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VALAi 267 " --> pdb=" O VALAi 293 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N THRAi 319 " --> pdb=" O ARGAi 264 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SERAi 347 " --> pdb=" O GLUAi 318 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEUAi 320 " --> pdb=" O SERAi 347 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N PHEAi 351 " --> pdb=" O GLYAi 322 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASPAi 375 " --> pdb=" O ARGAi 346 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLYAi 381 " --> pdb=" O GLUAi 352 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N VALAi 376 " --> pdb=" O LEUAi 394 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'Ai' and resid 128 through 133 removed outlier: 3.529A pdb=" N VALAi 130 " --> pdb=" O ARGAi 141 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'Ai' and resid 177 through 182 removed outlier: 3.649A pdb=" N LYSAi 178 " --> pdb=" O ARGAi 120 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N THRAi 182 " --> pdb=" O ALAAi 124 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N HISAi 121 " --> pdb=" O ARGAi 72 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N ARGAi 125 " --> pdb=" O ILEAi 76 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N VALAi 223 " --> pdb=" O ALAAi 95 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLUAi 227 " --> pdb=" O ILEAi 99 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N HISAi 238 " --> pdb=" O TYRAi 441 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N GLYAi 439 " --> pdb=" O THRAi 240 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ALAAi 438 " --> pdb=" O GLUAi 449 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ASNAi 442 " --> pdb=" O GLYAi 445 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'Ai' and resid 462 through 466 removed outlier: 4.210A pdb=" N GLUAi 462 " --> pdb=" O METAi 474 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ASNAi 470 " --> pdb=" O ASPAi 466 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'Ap' and resid 24 through 27 removed outlier: 4.109A pdb=" N ARGAp 25 " --> pdb=" O METAp 196 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N TYRAp 200 " --> pdb=" O LYSAp 27 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARGAp 195 " --> pdb=" O SERAp 219 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLUAp 217 " --> pdb=" O GLUAp 197 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'Ap' and resid 108 through 113 removed outlier: 6.514A pdb=" N PHEAp 108 " --> pdb=" O THRAp 125 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'Aa' and resid 97 through 100 removed outlier: 3.526A pdb=" N LEUAa 100 " --> pdb=" O GLYAa 104 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N GLYAa 104 " --> pdb=" O LEUAa 100 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'Ar' and resid 108 through 114 removed outlier: 3.573A pdb=" N ARGAr 113 " --> pdb=" O ARGAr 196 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'BH' and resid 82 through 86 removed outlier: 3.659A pdb=" N ARGBH 83 " --> pdb=" O GLNBH 91 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N PHEBH 88 " --> pdb=" O LEUBH 146 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHEBH 142 " --> pdb=" O GLYBH 92 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLNBH 141 " --> pdb=" O ALABH 131 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N THRBH 127 " --> pdb=" O ASNBH 145 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'BH' and resid 160 through 163 removed outlier: 6.300A pdb=" N SERBH 44 " --> pdb=" O LEUBH 163 " (cutoff:3.500A) removed outlier: 6.136A pdb=" N ASPBH 32 " --> pdb=" O SERBH 190 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'BH' and resid 29 through 32 removed outlier: 3.555A pdb=" N ASPBH 191 " --> pdb=" O ASPBH 32 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Am' and resid 74 through 77 removed outlier: 3.592A pdb=" N GLUAm 83 " --> pdb=" O PHEAm 75 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ASNAm 81 " --> pdb=" O ASNAm 77 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Ak' and resid 57 through 61 removed outlier: 4.722A pdb=" N ASPAk 21 " --> pdb=" O VALAk 61 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N HISAk 93 " --> pdb=" O PROAk 16 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N HISAk 97 " --> pdb=" O LEUAk 20 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N SERAk 119 " --> pdb=" O SERAk 92 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VALAk 94 " --> pdb=" O SERAk 119 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Ad' and resid 156 through 159 removed outlier: 5.805A pdb=" N ASNAd 188 " --> pdb=" O HISAd 159 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'Ad' and resid 167 through 173 removed outlier: 3.584A pdb=" N GLNAd 187 " --> pdb=" O PROAd 167 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N ALAAd 181 " --> pdb=" O METAd 173 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LYSAd 208 " --> pdb=" O TYRAd 219 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'Av' and resid 30 through 33 removed outlier: 4.543A pdb=" N LYSAv 31 " --> pdb=" O SERAv 85 " (cutoff:3.500A) removed outlier: 8.253A pdb=" N GLYAv 83 " --> pdb=" O VALAv 33 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N GLUAv 82 " --> pdb=" O PROAv 101 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N METAv 84 " --> pdb=" O ILEAv 99 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'Av' and resid 55 through 58 Processing sheet with id= 72, first strand: chain 'Ae' and resid 218 through 224 removed outlier: 3.501A pdb=" N LYSAe 180 " --> pdb=" O THRAe 235 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N TRPAe 236 " --> pdb=" O SERAe 240 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N SERAe 240 " --> pdb=" O TRPAe 236 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'Ac' and resid 170 through 175 removed outlier: 3.840A pdb=" N ASPAc 255 " --> pdb=" O GLNAc 174 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'Ac' and resid 185 through 188 removed outlier: 6.167A pdb=" N ILEAc 48 " --> pdb=" O ARGAc 188 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N ARGAc 47 " --> pdb=" O ASNAc 229 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARGAc 231 " --> pdb=" O ARGAc 47 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALAAc 237 " --> pdb=" O TYRAc 53 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THRAc 230 " --> pdb=" O LEUAc 225 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ILEAc 234 " --> pdb=" O ALAAc 221 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ALAAc 221 " --> pdb=" O ILEAc 234 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'BD' and resid 18 through 25 removed outlier: 4.522A pdb=" N ALABD 18 " --> pdb=" O CYSBD 13 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N CYSBD 13 " --> pdb=" O ALABD 18 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N TYRBD 10 " --> pdb=" O LEUBD 76 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'Ay' and resid 56 through 59 removed outlier: 3.603A pdb=" N ILEAy 64 " --> pdb=" O CYSAy 59 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'Ax' and resid 121 through 124 Processing sheet with id= 78, first strand: chain 'BL' and resid 75 through 80 removed outlier: 6.301A pdb=" N ASPBL 86 " --> pdb=" O TYRBL 78 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N GLNBL 84 " --> pdb=" O GLNBL 80 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'BL' and resid 161 through 164 removed outlier: 3.839A pdb=" N CYSBL 161 " --> pdb=" O PHEBL 174 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'BL' and resid 219 through 224 removed outlier: 8.122A pdb=" N TYRBL 219 " --> pdb=" O ARGBL 248 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N ARGBL 248 " --> pdb=" O TYRBL 219 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N LYSBL 221 " --> pdb=" O VALBL 246 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N VALBL 246 " --> pdb=" O LYSBL 221 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLUBL 263 " --> pdb=" O LEUBL 259 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'BL' and resid 328 through 331 removed outlier: 5.208A pdb=" N ASPBL 331 " --> pdb=" O ARGBL 333 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ARGBL 333 " --> pdb=" O ASPBL 331 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'BO' and resid 78 through 81 removed outlier: 5.814A pdb=" N ALABO 81 " --> pdb=" O VALBO 64 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N VALBO 64 " --> pdb=" O ALABO 81 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N ASNBO 150 " --> pdb=" O LYSBO 65 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N CYSBO 152 " --> pdb=" O HISBO 67 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'BO' and resid 98 through 101 removed outlier: 5.105A pdb=" N ASNBO 124 " --> pdb=" O VALBO 101 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'BO' and resid 136 through 139 removed outlier: 3.565A pdb=" N THRBO 145 " --> pdb=" O ASNBO 137 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N LEUBO 143 " --> pdb=" O ARGBO 139 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'BG' and resid 1282 through 1286 3162 hydrogen bonds defined for protein. 9387 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 135 hydrogen bonds 218 hydrogen bond angles 0 basepair planarities 67 basepair parallelities 320 stacking parallelities Total time for adding SS restraints: 69.30 Time building geometry restraints manager: 52.35 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 21366 1.31 - 1.44: 48104 1.44 - 1.57: 76994 1.57 - 1.70: 2176 1.70 - 1.83: 967 Bond restraints: 149607 Sorted by residual: bond pdb=" N TYRAa 193 " pdb=" CA TYRAa 193 " ideal model delta sigma weight residual 1.457 1.659 -0.202 1.29e-02 6.01e+03 2.44e+02 bond pdb=" C1' C 1 482 " pdb=" N1 C 1 482 " ideal model delta sigma weight residual 1.480 1.562 -0.082 1.50e-02 4.44e+03 2.98e+01 bond pdb=" CA GLNAe 253 " pdb=" C GLNAe 253 " ideal model delta sigma weight residual 1.522 1.455 0.067 1.41e-02 5.03e+03 2.24e+01 bond pdb=" N VAL U 23 " pdb=" CA VAL U 23 " ideal model delta sigma weight residual 1.456 1.499 -0.042 9.50e-03 1.11e+04 1.97e+01 bond pdb=" C GLNAa 20 " pdb=" N HISAa 21 " ideal model delta sigma weight residual 1.331 1.270 0.060 1.36e-02 5.41e+03 1.97e+01 ... (remaining 149602 not shown) Histogram of bond angle deviations from ideal: 81.82 - 93.06: 4 93.06 - 104.30: 7000 104.30 - 115.54: 95944 115.54 - 126.78: 99826 126.78 - 138.01: 5191 Bond angle restraints: 207965 Sorted by residual: angle pdb=" N PHEAf 60 " pdb=" CA PHEAf 60 " pdb=" C PHEAf 60 " ideal model delta sigma weight residual 110.14 81.82 28.32 1.55e+00 4.16e-01 3.34e+02 angle pdb=" N LEUAa 91 " pdb=" CA LEUAa 91 " pdb=" C LEUAa 91 " ideal model delta sigma weight residual 109.54 88.17 21.37 1.37e+00 5.33e-01 2.43e+02 angle pdb=" N PRO G 214 " pdb=" CA PRO G 214 " pdb=" C PRO G 214 " ideal model delta sigma weight residual 110.80 91.32 19.48 1.51e+00 4.39e-01 1.66e+02 angle pdb=" N ALAAf 59 " pdb=" CA ALAAf 59 " pdb=" C ALAAf 59 " ideal model delta sigma weight residual 108.02 86.89 21.13 1.78e+00 3.16e-01 1.41e+02 angle pdb=" N PRO F 158 " pdb=" CA PRO F 158 " pdb=" C PRO F 158 " ideal model delta sigma weight residual 111.38 93.84 17.54 1.59e+00 3.96e-01 1.22e+02 ... (remaining 207960 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.81: 85913 35.81 - 71.61: 4240 71.61 - 107.42: 407 107.42 - 143.23: 77 143.23 - 179.03: 67 Dihedral angle restraints: 90704 sinusoidal: 46754 harmonic: 43950 Sorted by residual: dihedral pdb=" CA PHEAf 60 " pdb=" C PHEAf 60 " pdb=" N VALAf 61 " pdb=" CA VALAf 61 " ideal model delta harmonic sigma weight residual -180.00 -115.97 -64.03 0 5.00e+00 4.00e-02 1.64e+02 dihedral pdb=" CA THRBB 129 " pdb=" C THRBB 129 " pdb=" N LYSBB 130 " pdb=" CA LYSBB 130 " ideal model delta harmonic sigma weight residual 180.00 118.30 61.70 0 5.00e+00 4.00e-02 1.52e+02 dihedral pdb=" CA ARGAq 174 " pdb=" C ARGAq 174 " pdb=" N VALAq 175 " pdb=" CA VALAq 175 " ideal model delta harmonic sigma weight residual -180.00 -120.56 -59.44 0 5.00e+00 4.00e-02 1.41e+02 ... (remaining 90701 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.237: 22822 0.237 - 0.474: 178 0.474 - 0.711: 9 0.711 - 0.948: 2 0.948 - 1.185: 3 Chirality restraints: 23014 Sorted by residual: chirality pdb=" CA LYSAx 149 " pdb=" N LYSAx 149 " pdb=" C LYSAx 149 " pdb=" CB LYSAx 149 " both_signs ideal model delta sigma weight residual False 2.51 1.33 1.19 2.00e-01 2.50e+01 3.51e+01 chirality pdb=" CA HISBP -3 " pdb=" N HISBP -3 " pdb=" C HISBP -3 " pdb=" CB HISBP -3 " both_signs ideal model delta sigma weight residual False 2.51 1.55 0.96 2.00e-01 2.50e+01 2.32e+01 chirality pdb=" CA MET A 290 " pdb=" N MET A 290 " pdb=" C MET A 290 " pdb=" CB MET A 290 " both_signs ideal model delta sigma weight residual False 2.51 1.55 0.96 2.00e-01 2.50e+01 2.31e+01 ... (remaining 23011 not shown) Planarity restraints: 23123 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 1 146 " 0.058 2.00e-02 2.50e+03 4.53e-02 4.62e+01 pdb=" N1 U 1 146 " -0.097 2.00e-02 2.50e+03 pdb=" C2 U 1 146 " -0.001 2.00e-02 2.50e+03 pdb=" O2 U 1 146 " -0.001 2.00e-02 2.50e+03 pdb=" N3 U 1 146 " 0.004 2.00e-02 2.50e+03 pdb=" C4 U 1 146 " 0.069 2.00e-02 2.50e+03 pdb=" O4 U 1 146 " -0.031 2.00e-02 2.50e+03 pdb=" C5 U 1 146 " 0.006 2.00e-02 2.50e+03 pdb=" C6 U 1 146 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1D NADAg 301 " -0.011 2.00e-02 2.50e+03 3.59e-02 2.57e+01 pdb=" C2N NADAg 301 " 0.052 2.00e-02 2.50e+03 pdb=" C3N NADAg 301 " 0.025 2.00e-02 2.50e+03 pdb=" C4N NADAg 301 " 0.040 2.00e-02 2.50e+03 pdb=" C5N NADAg 301 " -0.009 2.00e-02 2.50e+03 pdb=" C6N NADAg 301 " -0.040 2.00e-02 2.50e+03 pdb=" C7N NADAg 301 " -0.060 2.00e-02 2.50e+03 pdb=" N1N NADAg 301 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP B 406 " -0.024 2.00e-02 2.50e+03 4.77e-02 2.27e+01 pdb=" C ASP B 406 " 0.083 2.00e-02 2.50e+03 pdb=" O ASP B 406 " -0.030 2.00e-02 2.50e+03 pdb=" N GLU B 407 " -0.028 2.00e-02 2.50e+03 ... (remaining 23120 not shown) Histogram of nonbonded interaction distances: 1.61 - 2.27: 382 2.27 - 2.93: 69608 2.93 - 3.59: 215782 3.59 - 4.24: 366258 4.24 - 4.90: 586424 Nonbonded interactions: 1238454 Sorted by model distance: nonbonded pdb=" OE1 GLN K 46 " pdb=" O THRAa 191 " model vdw 1.615 3.040 nonbonded pdb=" O ARGAx 129 " pdb=" O THRAx 132 " model vdw 1.906 3.040 nonbonded pdb=" O2' A 1 923 " pdb=" OP2 A 1 980 " model vdw 1.945 2.440 nonbonded pdb=" O2' U 1 221 " pdb=" O2' U 1 882 " model vdw 1.970 2.440 nonbonded pdb=" OH TYR N 76 " pdb=" OP2 A 1 316 " model vdw 1.979 2.440 ... (remaining 1238449 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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: 3.510 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.180 Extract box with map and model: 18.760 Check model and map are aligned: 1.570 Set scattering table: 1.000 Process input model: 389.940 Find NCS groups from input model: 6.130 Set up NCS constraints: 0.440 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: 0.030 Load rotamer database and sin/cos tables:2.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 424.070 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7888 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 : 0.009 0.202 149607 Z= 0.582 Angle : 1.065 28.321 207965 Z= 0.629 Chirality : 0.063 1.185 23014 Planarity : 0.006 0.099 23123 Dihedral : 20.177 179.032 62310 Min Nonbonded Distance : 1.615 Molprobity Statistics. All-atom Clashscore : 24.41 Ramachandran Plot: Outliers : 0.59 % Allowed : 13.97 % Favored : 85.44 % Rotamer: Outliers : 1.35 % Allowed : 11.63 % Favored : 87.02 % Cbeta Deviations : 0.39 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.31 % Twisted General : 0.22 % 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: -5.04 (0.06), residues: 14352 helix: -4.11 (0.05), residues: 4390 sheet: -3.36 (0.13), residues: 1056 loop : -3.07 (0.06), residues: 8906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.003 TRPAh 166 HIS 0.016 0.002 HIS X 64 PHE 0.036 0.002 PHEAq 120 TYR 0.048 0.002 TYRBA 28 ARG 0.017 0.001 ARGBO 105 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3241 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 3072 time to evaluate : 10.833 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 169 ARG cc_start: 0.6991 (ttt-90) cc_final: 0.6610 (ttm170) REVERT: A 266 ASP cc_start: 0.7255 (m-30) cc_final: 0.6993 (m-30) REVERT: A 282 LYS cc_start: 0.8696 (mtmt) cc_final: 0.8144 (mttp) REVERT: B 191 MET cc_start: 0.8379 (tpp) cc_final: 0.8132 (tpt) REVERT: C 24 MET cc_start: 0.8475 (mmt) cc_final: 0.8246 (mmt) REVERT: C 100 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8318 (mp) REVERT: C 188 LEU cc_start: 0.9283 (tp) cc_final: 0.9037 (tp) REVERT: D 87 TYR cc_start: 0.6150 (OUTLIER) cc_final: 0.5417 (m-10) REVERT: D 123 ARG cc_start: 0.4099 (mtt90) cc_final: 0.3523 (ttt180) REVERT: E 240 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7605 (tp30) REVERT: E 322 GLN cc_start: 0.8037 (OUTLIER) cc_final: 0.7749 (tm130) REVERT: F 9 GLU cc_start: 0.7542 (mp0) cc_final: 0.7327 (tm-30) REVERT: F 124 LYS cc_start: 0.9022 (mttt) cc_final: 0.8773 (mttp) REVERT: F 156 LYS cc_start: 0.8108 (mttp) cc_final: 0.7868 (mmtt) REVERT: G 73 ARG cc_start: 0.6875 (tpm170) cc_final: 0.6652 (mmm160) REVERT: G 143 GLN cc_start: 0.8429 (OUTLIER) cc_final: 0.8216 (tt0) REVERT: G 150 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.8313 (tpt-90) REVERT: G 166 TYR cc_start: 0.8959 (p90) cc_final: 0.8743 (p90) REVERT: I 114 GLN cc_start: 0.8455 (tm-30) cc_final: 0.8220 (tm-30) REVERT: J 101 MET cc_start: 0.8053 (tpp) cc_final: 0.7721 (tpp) REVERT: J 122 PHE cc_start: 0.8200 (t80) cc_final: 0.7250 (m-10) REVERT: J 131 LYS cc_start: 0.9257 (mmtt) cc_final: 0.8911 (mmtp) REVERT: K 16 GLU cc_start: 0.7801 (mp0) cc_final: 0.7422 (mp0) REVERT: K 64 LYS cc_start: 0.9128 (tptt) cc_final: 0.8900 (tptm) REVERT: L 52 GLN cc_start: 0.7941 (mm-40) cc_final: 0.7732 (mm-40) REVERT: L 89 MET cc_start: 0.7900 (mtp) cc_final: 0.7665 (mtp) REVERT: M 114 TYR cc_start: 0.8575 (t80) cc_final: 0.8304 (t80) REVERT: M 136 MET cc_start: 0.7948 (ttm) cc_final: 0.7629 (ttm) REVERT: M 145 LYS cc_start: 0.8093 (mttt) cc_final: 0.7782 (mtpp) REVERT: N 148 ASP cc_start: 0.8106 (t0) cc_final: 0.7680 (t0) REVERT: O 26 MET cc_start: 0.2630 (mtt) cc_final: 0.2179 (ppp) REVERT: O 38 LYS cc_start: 0.8854 (ttpp) cc_final: 0.8544 (ptmm) REVERT: P 28 LYS cc_start: 0.8893 (mmtt) cc_final: 0.8660 (mmtt) REVERT: P 64 TYR cc_start: 0.8960 (m-80) cc_final: 0.8671 (m-80) REVERT: P 157 LYS cc_start: 0.8868 (mtmm) cc_final: 0.8538 (mtmt) REVERT: Q 32 ASN cc_start: 0.8322 (m-40) cc_final: 0.7956 (m110) REVERT: Q 129 GLU cc_start: 0.6791 (mt-10) cc_final: 0.6532 (mt-10) REVERT: Q 156 ILE cc_start: 0.9323 (tp) cc_final: 0.8895 (tp) REVERT: R 164 PHE cc_start: 0.8142 (t80) cc_final: 0.7847 (t80) REVERT: R 445 ILE cc_start: 0.6914 (tt) cc_final: 0.6549 (tt) REVERT: R 480 ILE cc_start: 0.8686 (pt) cc_final: 0.8325 (pt) REVERT: S 316 ASP cc_start: 0.7059 (p0) cc_final: 0.6764 (p0) REVERT: S 389 GLN cc_start: 0.7374 (mt0) cc_final: 0.7148 (tm-30) REVERT: U 59 GLU cc_start: 0.8464 (mp0) cc_final: 0.8104 (mp0) REVERT: X 86 GLU cc_start: 0.8186 (pp20) cc_final: 0.7447 (pp20) REVERT: X 283 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.7943 (mtm-85) REVERT: X 354 MET cc_start: 0.6979 (mtp) cc_final: 0.6621 (mtm) REVERT: X 420 ILE cc_start: 0.9415 (tp) cc_final: 0.9203 (tp) REVERT: X 447 GLU cc_start: 0.7551 (mt-10) cc_final: 0.7310 (mt-10) REVERT: Y 74 TYR cc_start: 0.8452 (t80) cc_final: 0.7834 (t80) REVERT: Z 27 ASP cc_start: 0.8319 (t0) cc_final: 0.8101 (t0) REVERT: Z 38 ASP cc_start: 0.7767 (t0) cc_final: 0.7442 (t0) REVERT: Z 55 HIS cc_start: 0.7151 (m-70) cc_final: 0.6804 (m-70) REVERT: Z 156 TYR cc_start: 0.7968 (p90) cc_final: 0.7457 (p90) REVERT: BA 34 ARG cc_start: 0.7456 (tpt170) cc_final: 0.6950 (tpt170) REVERT: Aw 19 ASN cc_start: 0.6953 (p0) cc_final: 0.6417 (p0) REVERT: Aw 130 ASP cc_start: 0.8067 (p0) cc_final: 0.7639 (p0) REVERT: Bj 96 GLU cc_start: 0.7829 (pt0) cc_final: 0.7545 (pt0) REVERT: Bj 128 ARG cc_start: 0.7489 (ttp-170) cc_final: 0.7141 (ttp-170) REVERT: An 117 MET cc_start: 0.7993 (OUTLIER) cc_final: 0.7631 (mtp) REVERT: An 176 GLU cc_start: 0.6931 (pp20) cc_final: 0.6166 (pp20) REVERT: An 315 MET cc_start: 0.7993 (mmt) cc_final: 0.7769 (mmm) REVERT: Al 268 TYR cc_start: 0.8482 (OUTLIER) cc_final: 0.7502 (m-80) REVERT: At 70 MET cc_start: 0.7886 (mmm) cc_final: 0.7674 (mmp) REVERT: At 117 GLU cc_start: 0.7424 (tp30) cc_final: 0.7007 (tp30) REVERT: BC 3 ASP cc_start: 0.8137 (m-30) cc_final: 0.7778 (m-30) REVERT: BC 52 ARG cc_start: 0.8442 (tpp-160) cc_final: 0.8152 (mmt180) REVERT: BC 56 LEU cc_start: 0.9152 (mm) cc_final: 0.8868 (mm) REVERT: BC 113 LYS cc_start: 0.8600 (tttt) cc_final: 0.8397 (ttpp) REVERT: Ab 3 ARG cc_start: 0.6933 (mtt-85) cc_final: 0.6610 (mmt180) REVERT: Ab 238 MET cc_start: 0.8546 (tpp) cc_final: 0.8179 (tpp) REVERT: Ab 247 GLU cc_start: 0.8702 (mm-30) cc_final: 0.8482 (mm-30) REVERT: Ai 186 MET cc_start: 0.6453 (mpp) cc_final: 0.6197 (mpp) REVERT: Ap 209 LYS cc_start: 0.7408 (mmtt) cc_final: 0.7056 (mmtm) REVERT: Aa 78 PHE cc_start: 0.7804 (p90) cc_final: 0.7597 (p90) REVERT: Ao 48 MET cc_start: 0.7108 (ttt) cc_final: 0.6867 (ttm) REVERT: Ao 150 ASP cc_start: 0.8149 (t0) cc_final: 0.7901 (t70) REVERT: Ao 186 MET cc_start: 0.8409 (tpp) cc_final: 0.8176 (tpt) REVERT: Ao 253 TYR cc_start: 0.8091 (t80) cc_final: 0.7753 (t80) REVERT: BM 259 LYS cc_start: 0.6461 (mppt) cc_final: 0.5868 (mtmt) REVERT: BM 272 LYS cc_start: 0.5811 (mmtt) cc_final: 0.4809 (mmtt) REVERT: BM 350 PHE cc_start: 0.6634 (t80) cc_final: 0.6265 (m-10) REVERT: BM 371 TRP cc_start: 0.3501 (m100) cc_final: 0.2962 (m-90) REVERT: Ar 22 ILE cc_start: 0.9123 (mm) cc_final: 0.8666 (tt) REVERT: Ar 133 GLN cc_start: 0.8415 (tm-30) cc_final: 0.8203 (tm-30) REVERT: Aj 212 ASP cc_start: 0.7937 (m-30) cc_final: 0.7641 (m-30) REVERT: BH 54 ARG cc_start: 0.8327 (mpt-90) cc_final: 0.7922 (mpt90) REVERT: BH 122 LYS cc_start: 0.8019 (mttt) cc_final: 0.7178 (pttt) REVERT: Am 218 MET cc_start: 0.6571 (tmm) cc_final: 0.6349 (pmm) REVERT: Aq 1 MET cc_start: 0.5451 (ttt) cc_final: 0.4867 (mpp) REVERT: Aq 10 TYR cc_start: 0.8531 (m-80) cc_final: 0.8249 (m-10) REVERT: Aq 60 ARG cc_start: 0.7865 (mmm160) cc_final: 0.7248 (ptp-170) REVERT: Ak 15 ARG cc_start: 0.7499 (mtm-85) cc_final: 0.6428 (mtm110) REVERT: Ak 73 MET cc_start: 0.9015 (mmt) cc_final: 0.8768 (mmm) REVERT: Ak 130 GLU cc_start: 0.7999 (mm-30) cc_final: 0.7782 (tm-30) REVERT: Ak 173 TYR cc_start: 0.6743 (t80) cc_final: 0.6422 (t80) REVERT: Ak 177 VAL cc_start: 0.8439 (m) cc_final: 0.8021 (p) REVERT: BP 149 ASP cc_start: 0.7758 (p0) cc_final: 0.7379 (p0) REVERT: BP 169 ASP cc_start: 0.8348 (t70) cc_final: 0.8123 (t70) REVERT: BP 172 MET cc_start: 0.6164 (ptp) cc_final: 0.5939 (tmm) REVERT: Ad 27 HIS cc_start: 0.5111 (OUTLIER) cc_final: 0.4767 (m-70) REVERT: Ad 33 HIS cc_start: 0.7339 (t70) cc_final: 0.6971 (t70) REVERT: Ad 173 MET cc_start: 0.8317 (mpp) cc_final: 0.8002 (mtm) REVERT: Ad 222 ASN cc_start: 0.8397 (p0) cc_final: 0.8112 (p0) REVERT: BF 95 ASN cc_start: 0.8358 (t0) cc_final: 0.8149 (t0) REVERT: Av 128 LYS cc_start: 0.7644 (pttp) cc_final: 0.7218 (ttpp) REVERT: Af 72 GLU cc_start: 0.7203 (pm20) cc_final: 0.6778 (pm20) REVERT: Af 85 ARG cc_start: 0.7662 (tpp-160) cc_final: 0.7353 (ttm-80) REVERT: Af 129 GLU cc_start: 0.7815 (tm-30) cc_final: 0.7568 (tt0) REVERT: Ah 468 LEU cc_start: 0.8472 (mt) cc_final: 0.8062 (mt) REVERT: BD 88 MET cc_start: 0.7013 (mtp) cc_final: 0.6647 (mtm) REVERT: Ay 51 TRP cc_start: 0.8778 (OUTLIER) cc_final: 0.7603 (m-10) REVERT: Ay 152 GLN cc_start: 0.7661 (pt0) cc_final: 0.7280 (pt0) REVERT: Ag 195 TYR cc_start: 0.8870 (t80) cc_final: 0.8659 (t80) REVERT: Ax 83 ARG cc_start: 0.8684 (mmt90) cc_final: 0.8425 (mmt-90) REVERT: Ax 116 ASP cc_start: 0.6492 (m-30) cc_final: 0.6104 (t0) REVERT: Ax 136 TYR cc_start: 0.8967 (OUTLIER) cc_final: 0.8735 (m-10) REVERT: Ax 165 TRP cc_start: 0.8234 (m-10) cc_final: 0.7741 (m-10) REVERT: Ax 173 ARG cc_start: 0.7392 (OUTLIER) cc_final: 0.7164 (mpt90) REVERT: BL 132 HIS cc_start: 0.7095 (OUTLIER) cc_final: 0.6221 (t70) REVERT: BL 134 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.8301 (ttm170) REVERT: BL 182 TYR cc_start: 0.8610 (t80) cc_final: 0.8364 (t80) REVERT: BL 376 ASP cc_start: 0.7156 (t70) cc_final: 0.6804 (t70) REVERT: BO 54 TYR cc_start: 0.8807 (t80) cc_final: 0.8244 (t80) REVERT: BO 87 ARG cc_start: 0.7330 (ttp-170) cc_final: 0.5117 (ttp-170) REVERT: BO 105 ARG cc_start: 0.5301 (pmt170) cc_final: 0.4766 (ptp90) REVERT: BG 1304 MET cc_start: 0.8440 (ttp) cc_final: 0.8167 (ttp) outliers start: 169 outliers final: 78 residues processed: 3178 average time/residue: 1.4048 time to fit residues: 7454.7896 Evaluate side-chains 2449 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 2356 time to evaluate : 9.524 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 VAL Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain C residue 100 LEU Chi-restraints excluded: chain D residue 87 TYR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain E residue 177 VAL Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 240 GLU Chi-restraints excluded: chain E residue 320 ASP Chi-restraints excluded: chain E residue 322 GLN Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 148 THR Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain M residue 9 ASN Chi-restraints excluded: chain M residue 54 MET Chi-restraints excluded: chain O residue 19 PHE Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 100 THR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain Q residue 49 VAL Chi-restraints excluded: chain Q residue 108 ILE Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 375 VAL Chi-restraints excluded: chain U residue 30 ILE Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 77 ASP Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 283 ARG Chi-restraints excluded: chain X residue 353 PRO Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain BB residue 111 PHE Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain An residue 106 TRP Chi-restraints excluded: chain An residue 117 MET Chi-restraints excluded: chain An residue 129 LYS Chi-restraints excluded: chain An residue 143 TYR Chi-restraints excluded: chain An residue 255 VAL Chi-restraints excluded: chain An residue 304 ASP Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 269 GLU Chi-restraints excluded: chain Al residue 274 VAL Chi-restraints excluded: chain Al residue 284 VAL Chi-restraints excluded: chain Al residue 289 ASN Chi-restraints excluded: chain Az residue 35 LEU Chi-restraints excluded: chain Az residue 60 HIS Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ap residue 210 VAL Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 93 HIS Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Aq residue 336 ARG Chi-restraints excluded: chain Aq residue 339 ARG Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain Ad residue 27 HIS Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain BF residue 103 HIS Chi-restraints excluded: chain Av residue 42 THR Chi-restraints excluded: chain Ae residue 163 VAL Chi-restraints excluded: chain Ah residue 67 ARG Chi-restraints excluded: chain Ah residue 68 ILE Chi-restraints excluded: chain Ah residue 112 TYR Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 444 THR Chi-restraints excluded: chain Ay residue 51 TRP Chi-restraints excluded: chain Ax residue 57 THR Chi-restraints excluded: chain Ax residue 136 TYR Chi-restraints excluded: chain Ax residue 173 ARG Chi-restraints excluded: chain BL residue 132 HIS Chi-restraints excluded: chain BL residue 134 ARG Chi-restraints excluded: chain BL residue 141 TRP Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BO residue 125 ILE Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BG residue 1282 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 1329 optimal weight: 9.9990 chunk 1193 optimal weight: 5.9990 chunk 662 optimal weight: 2.9990 chunk 407 optimal weight: 1.9990 chunk 805 optimal weight: 5.9990 chunk 637 optimal weight: 0.4980 chunk 1234 optimal weight: 1.9990 chunk 477 optimal weight: 4.9990 chunk 750 optimal weight: 5.9990 chunk 918 optimal weight: 5.9990 chunk 1430 optimal weight: 6.9990 overall best weight: 2.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 GLN ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 184 ASN A 207 HIS ** A 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 88 GLN B 133 GLN B 153 ASN B 170 HIS ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 177 HIS B 200 ASN B 306 GLN ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 221 HIS E 243 HIS ** E 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 329 ASN F 25 HIS F 32 GLN F 135 HIS G 19 GLN ** G 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 89 GLN G 143 GLN ** G 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 202 ASN G 300 GLN ** G 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 319 HIS G 346 HIS H 16 HIS H 19 HIS H 108 ASN I 65 HIS ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 242 HIS I 259 HIS J 52 GLN J 79 HIS J 99 ASN ** K 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 73 HIS K 78 GLN ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 145 HIS ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 24 GLN M 31 HIS M 76 ASN M 131 GLN M 173 HIS M 230 HIS N 58 ASN ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 23 GLN ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 212 HIS ** O 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 303 GLN ** O 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 314 GLN P 142 HIS Q 24 HIS Q 32 ASN Q 164 GLN R 23 ASN R 67 HIS R 167 HIS R 194 GLN R 246 ASN R 286 GLN R 370 GLN R 419 GLN ** R 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 312 GLN ** S 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 336 GLN S 371 HIS U 46 ASN U 78 GLN V 29 GLN V 38 GLN V 119 GLN W 60 HIS ** W 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 79 HIS W 112 GLN X 250 GLN ** X 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 479 GLN Y 153 GLN ** Y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 279 HIS Z 13 HIS Z 91 ASN Z 146 GLN ** BA 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BA 121 GLN ** BB 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 101 ASN BB 108 GLN Aw 79 HIS ** Aw 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bj 4 ASN ** Bj 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** An 60 ASN An 123 GLN An 166 ASN An 212 HIS An 238 GLN An 240 GLN ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** An 314 HIS Al 133 GLN Al 164 HIS Al 276 GLN Al 297 HIS BI 81 HIS BI 148 ASN Az 19 GLN Az 118 HIS Az 128 GLN At 28 ASN At 56 ASN ** At 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 22 HIS ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 63 ASN BC 98 HIS BC 119 GLN BC 123 ASN BC 125 HIS Ab 10 GLN Ab 37 HIS Ab 84 HIS Ab 132 GLN Ab 200 HIS Ab 205 HIS Ab 245 GLN ** Ab 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 18 GLN Ai 64 GLN Ai 142 ASN Ai 184 HIS Ai 245 ASN Ai 454 HIS Ap 17 HIS Ap 123 HIS ** Au 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Au 87 GLN Au 99 HIS Au 157 GLN Au 167 HIS ** Aa 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aa 112 HIS ** Aa 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 25 HIS ** Ao 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 90 HIS ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 144 GLN ** Ao 248 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 280 ASN BM 35 GLN BM 113 GLN BM 127 HIS BM 130 GLN ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 313 GLN BM 314 GLN BM 325 GLN BM 336 GLN ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 48 GLN ** Ar 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 160 GLN Ar 164 HIS Aj 220 HIS ** Aj 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 375 GLN Aj 400 ASN Aj 409 HIS Aj 440 GLN ** BH 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 132 HIS BH 136 ASN BH 137 GLN ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Am 16 ASN ** Am 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Am 148 ASN Am 152 GLN Am 184 ASN Am 228 GLN ** Am 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Am 307 ASN ** Am 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 19 HIS Aq 36 HIS Aq 52 ASN ** Aq 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 281 GLN Aq 308 GLN Ak 8 HIS ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ak 93 HIS Ak 203 HIS Ak 216 HIS Ak 234 HIS ** BP 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 85 GLN Ad 187 GLN Ad 220 ASN ** BF 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 31 ASN BF 95 ASN ** Av 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Af 20 HIS Af 105 GLN As 85 HIS Ae 54 ASN Ae 79 GLN Ae 83 HIS Ae 125 GLN ** Ac 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ac 55 HIS Ac 62 HIS Ac 79 GLN Ac 85 HIS Ac 124 GLN ** Ac 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ac 245 GLN ** Ah 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 405 HIS ** BD 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BD 64 HIS ** Ay 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ag 197 HIS Ax 71 HIS Ax 95 GLN ** Ax 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ax 188 ASN BL 118 HIS BL 224 HIS BL 232 HIS BL 284 ASN BL 305 HIS ** BL 335 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BL 374 ASN ** BO 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG1274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG1336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 194 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7793 moved from start: 0.1944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.120 149607 Z= 0.259 Angle : 0.795 12.037 207965 Z= 0.409 Chirality : 0.046 0.398 23014 Planarity : 0.006 0.144 23123 Dihedral : 21.062 179.787 32963 Min Nonbonded Distance : 1.970 Molprobity Statistics. All-atom Clashscore : 20.22 Ramachandran Plot: Outliers : 0.29 % Allowed : 10.08 % Favored : 89.63 % Rotamer: Outliers : 3.80 % Allowed : 17.10 % Favored : 79.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.16 % 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: -3.93 (0.06), residues: 14352 helix: -2.85 (0.06), residues: 4712 sheet: -2.83 (0.14), residues: 1031 loop : -2.51 (0.06), residues: 8609 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRPBL 141 HIS 0.014 0.001 HISBM 127 PHE 0.033 0.002 PHE P 53 TYR 0.033 0.002 TYRAr 19 ARG 0.012 0.001 ARGAd 32 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3225 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 476 poor density : 2749 time to evaluate : 10.745 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: A 41 LEU cc_start: 0.8205 (tp) cc_final: 0.7771 (tp) REVERT: A 169 ARG cc_start: 0.7298 (ttt-90) cc_final: 0.6768 (ttm170) REVERT: A 183 MET cc_start: 0.8273 (tpp) cc_final: 0.8008 (tpp) REVERT: A 258 ASP cc_start: 0.7627 (m-30) cc_final: 0.7124 (t0) REVERT: A 282 LYS cc_start: 0.8661 (mtmt) cc_final: 0.8030 (mttp) REVERT: A 395 GLN cc_start: 0.8354 (tp40) cc_final: 0.7476 (mp10) REVERT: B 161 MET cc_start: -0.1869 (ttt) cc_final: -0.3460 (mtm) REVERT: D 123 ARG cc_start: 0.3897 (mtt90) cc_final: 0.3502 (ttt180) REVERT: E 240 GLU cc_start: 0.7445 (OUTLIER) cc_final: 0.7218 (tp30) REVERT: E 283 ARG cc_start: 0.7809 (mmp80) cc_final: 0.7607 (mmp80) REVERT: F 9 GLU cc_start: 0.7617 (mp0) cc_final: 0.6837 (tm-30) REVERT: F 124 LYS cc_start: 0.8944 (mttt) cc_final: 0.8738 (mttp) REVERT: F 138 LYS cc_start: 0.8250 (mptt) cc_final: 0.7974 (mmtm) REVERT: G 96 TYR cc_start: 0.7191 (m-80) cc_final: 0.6949 (m-80) REVERT: G 115 MET cc_start: 0.7079 (mmm) cc_final: 0.6727 (tmm) REVERT: G 150 ARG cc_start: 0.8543 (OUTLIER) cc_final: 0.8275 (tpt-90) REVERT: G 166 TYR cc_start: 0.8973 (p90) cc_final: 0.8761 (p90) REVERT: I 71 ARG cc_start: 0.8090 (mtm-85) cc_final: 0.7854 (mtt90) REVERT: I 80 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.8183 (ptmt) REVERT: I 82 TYR cc_start: 0.8654 (p90) cc_final: 0.8417 (p90) REVERT: J 21 PHE cc_start: 0.8844 (OUTLIER) cc_final: 0.8168 (t80) REVERT: J 122 PHE cc_start: 0.8019 (t80) cc_final: 0.7041 (m-10) REVERT: K 11 TYR cc_start: 0.8458 (t80) cc_final: 0.8188 (t80) REVERT: K 16 GLU cc_start: 0.7891 (mp0) cc_final: 0.7386 (mp0) REVERT: M 136 MET cc_start: 0.8258 (ttm) cc_final: 0.7993 (ttm) REVERT: N 117 GLU cc_start: 0.8034 (pp20) cc_final: 0.7376 (pp20) REVERT: N 148 ASP cc_start: 0.7847 (t0) cc_final: 0.7296 (t0) REVERT: N 158 VAL cc_start: 0.8254 (OUTLIER) cc_final: 0.8051 (t) REVERT: O 26 MET cc_start: 0.2749 (mtt) cc_final: 0.2351 (ppp) REVERT: O 38 LYS cc_start: 0.8745 (ttpp) cc_final: 0.8512 (ptmm) REVERT: O 52 ASN cc_start: 0.7977 (p0) cc_final: 0.7715 (p0) REVERT: P 26 ARG cc_start: 0.8019 (mtp85) cc_final: 0.7607 (ttm170) REVERT: P 28 LYS cc_start: 0.8946 (mmtt) cc_final: 0.8651 (mmtt) REVERT: P 157 LYS cc_start: 0.8537 (mtmm) cc_final: 0.8037 (mtpt) REVERT: Q 32 ASN cc_start: 0.8205 (m110) cc_final: 0.7979 (m110) REVERT: Q 156 ILE cc_start: 0.9328 (tp) cc_final: 0.8955 (tp) REVERT: R 386 GLU cc_start: 0.7056 (tp30) cc_final: 0.6787 (tp30) REVERT: R 420 TYR cc_start: 0.8732 (t80) cc_final: 0.8459 (t80) REVERT: R 445 ILE cc_start: 0.6688 (tt) cc_final: 0.6410 (tt) REVERT: S 312 GLN cc_start: 0.7716 (tt0) cc_final: 0.7414 (tt0) REVERT: S 316 ASP cc_start: 0.6928 (p0) cc_final: 0.6605 (p0) REVERT: S 389 GLN cc_start: 0.7633 (mt0) cc_final: 0.7255 (tm-30) REVERT: S 390 GLN cc_start: 0.7559 (OUTLIER) cc_final: 0.7253 (mt0) REVERT: U 59 GLU cc_start: 0.8366 (mp0) cc_final: 0.8108 (mp0) REVERT: V 119 GLN cc_start: 0.7568 (OUTLIER) cc_final: 0.7105 (tp40) REVERT: V 124 LYS cc_start: 0.8407 (tptp) cc_final: 0.7610 (tptm) REVERT: X 129 VAL cc_start: 0.8612 (OUTLIER) cc_final: 0.8275 (m) REVERT: X 277 ASP cc_start: 0.5796 (t0) cc_final: 0.5569 (t0) REVERT: X 283 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.7777 (mtm-85) REVERT: X 490 MET cc_start: 0.7707 (mmm) cc_final: 0.7123 (mmm) REVERT: Y 56 ASP cc_start: 0.6991 (t0) cc_final: 0.6265 (m-30) REVERT: Y 74 TYR cc_start: 0.8538 (t80) cc_final: 0.7636 (t80) REVERT: Y 198 GLU cc_start: 0.7875 (tt0) cc_final: 0.7664 (tt0) REVERT: Z 36 ARG cc_start: 0.7706 (ttp-110) cc_final: 0.7465 (ttp-110) REVERT: Z 87 PRO cc_start: 0.9135 (Cg_endo) cc_final: 0.8905 (Cg_exo) REVERT: Z 143 ASN cc_start: 0.8034 (t0) cc_final: 0.7682 (t0) REVERT: BB 35 GLU cc_start: 0.6879 (tt0) cc_final: 0.6506 (tt0) REVERT: BB 64 ASN cc_start: 0.8065 (m-40) cc_final: 0.7836 (m110) REVERT: Aw 19 ASN cc_start: 0.6984 (p0) cc_final: 0.6444 (p0) REVERT: Aw 96 ARG cc_start: 0.8532 (mtp180) cc_final: 0.8207 (mtm-85) REVERT: Aw 121 GLU cc_start: 0.6293 (OUTLIER) cc_final: 0.5812 (mt-10) REVERT: Bj 50 ARG cc_start: 0.7826 (ttp80) cc_final: 0.7547 (ttp80) REVERT: Bj 96 GLU cc_start: 0.7910 (pt0) cc_final: 0.7377 (pt0) REVERT: An 109 GLU cc_start: 0.6712 (tm-30) cc_final: 0.6502 (mt-10) REVERT: An 127 LEU cc_start: 0.8128 (tt) cc_final: 0.7819 (mm) REVERT: An 176 GLU cc_start: 0.7068 (pp20) cc_final: 0.6328 (pp20) REVERT: An 315 MET cc_start: 0.7896 (mmt) cc_final: 0.7621 (mmm) REVERT: Al 123 TYR cc_start: 0.7556 (m-10) cc_final: 0.7161 (m-10) REVERT: Al 268 TYR cc_start: 0.8270 (OUTLIER) cc_final: 0.6677 (m-80) REVERT: At 114 GLN cc_start: 0.8227 (mm-40) cc_final: 0.7898 (mm-40) REVERT: At 117 GLU cc_start: 0.7363 (tp30) cc_final: 0.7043 (tp30) REVERT: BC 3 ASP cc_start: 0.8119 (m-30) cc_final: 0.7785 (m-30) REVERT: BC 7 ARG cc_start: 0.7399 (tmm-80) cc_final: 0.7131 (ttp80) REVERT: BC 52 ARG cc_start: 0.8334 (tpp-160) cc_final: 0.8120 (mmt180) REVERT: BC 56 LEU cc_start: 0.8927 (mm) cc_final: 0.8312 (mm) REVERT: BC 104 ARG cc_start: 0.8637 (ptt-90) cc_final: 0.8430 (ptp90) REVERT: BC 113 LYS cc_start: 0.8565 (tttt) cc_final: 0.8220 (ttpp) REVERT: BC 119 GLN cc_start: 0.8739 (mp10) cc_final: 0.8071 (mm-40) REVERT: Ab 3 ARG cc_start: 0.6802 (mtt-85) cc_final: 0.6567 (mmt180) REVERT: Ab 85 ARG cc_start: 0.8654 (mtp85) cc_final: 0.8337 (mtp180) REVERT: Ab 240 ARG cc_start: 0.8688 (ttm110) cc_final: 0.8369 (ttm110) REVERT: Ai 401 MET cc_start: 0.7902 (mmm) cc_final: 0.7619 (mmm) REVERT: Ap 17 HIS cc_start: 0.6835 (m90) cc_final: 0.6632 (m170) REVERT: Ap 160 TYR cc_start: 0.7195 (OUTLIER) cc_final: 0.6126 (m-80) REVERT: Ap 176 PHE cc_start: 0.8462 (p90) cc_final: 0.8194 (p90) REVERT: Ap 191 ARG cc_start: 0.7809 (OUTLIER) cc_final: 0.7242 (ttm110) REVERT: Aa 46 MET cc_start: 0.6188 (OUTLIER) cc_final: 0.5983 (tmt) REVERT: Aa 153 GLU cc_start: 0.5878 (pm20) cc_final: 0.5243 (pt0) REVERT: Aa 191 THR cc_start: 0.6622 (OUTLIER) cc_final: 0.6301 (t) REVERT: Ao 150 ASP cc_start: 0.8031 (t0) cc_final: 0.7709 (t70) REVERT: Ao 166 THR cc_start: 0.8492 (p) cc_final: 0.8253 (m) REVERT: Ao 202 ARG cc_start: 0.8208 (tpt170) cc_final: 0.7995 (tpm170) REVERT: Ao 229 GLU cc_start: 0.6845 (mm-30) cc_final: 0.6242 (tp30) REVERT: Ao 253 TYR cc_start: 0.7954 (t80) cc_final: 0.7730 (t80) REVERT: BM 259 LYS cc_start: 0.6083 (mppt) cc_final: 0.5586 (mtmt) REVERT: BM 272 LYS cc_start: 0.5543 (mmtt) cc_final: 0.5338 (mmtt) REVERT: BM 313 GLN cc_start: 0.6187 (OUTLIER) cc_final: 0.5402 (tm-30) REVERT: BM 371 TRP cc_start: 0.3529 (m100) cc_final: 0.2859 (m-90) REVERT: BM 376 ILE cc_start: 0.7680 (mt) cc_final: 0.7469 (mm) REVERT: Ar 22 ILE cc_start: 0.9062 (mm) cc_final: 0.8644 (tt) REVERT: BH 54 ARG cc_start: 0.8264 (mpt-90) cc_final: 0.7902 (mpt-90) REVERT: BH 57 GLU cc_start: 0.7952 (tp30) cc_final: 0.7277 (tp30) REVERT: BH 122 LYS cc_start: 0.7993 (mttt) cc_final: 0.7199 (pttt) REVERT: BH 154 ARG cc_start: 0.7248 (mmm160) cc_final: 0.6772 (mmm-85) REVERT: Am 32 LYS cc_start: 0.5468 (tptp) cc_final: 0.4656 (tptm) REVERT: Aq 10 TYR cc_start: 0.8484 (m-80) cc_final: 0.8185 (m-10) REVERT: Aq 60 ARG cc_start: 0.7882 (mmm160) cc_final: 0.7390 (ptp-170) REVERT: Aq 153 MET cc_start: 0.7635 (mmm) cc_final: 0.7190 (mmt) REVERT: Ak 73 MET cc_start: 0.8917 (mmt) cc_final: 0.8502 (mmm) REVERT: Ak 91 TRP cc_start: 0.7388 (t60) cc_final: 0.6915 (t60) REVERT: Ak 177 VAL cc_start: 0.8155 (OUTLIER) cc_final: 0.7932 (p) REVERT: Ak 209 ARG cc_start: 0.7981 (mtm-85) cc_final: 0.7738 (mtm110) REVERT: BP -21 TYR cc_start: 0.8066 (m-80) cc_final: 0.7806 (m-80) REVERT: BP 82 ILE cc_start: 0.8596 (mp) cc_final: 0.8300 (mp) REVERT: BP 142 ASP cc_start: 0.8198 (OUTLIER) cc_final: 0.7436 (p0) REVERT: BP 175 MET cc_start: 0.6966 (ppp) cc_final: 0.6265 (ppp) REVERT: Ad 171 TYR cc_start: 0.8872 (m-80) cc_final: 0.8621 (m-80) REVERT: Ad 190 GLU cc_start: 0.7096 (mm-30) cc_final: 0.6726 (mm-30) REVERT: Ad 219 TYR cc_start: 0.8743 (m-80) cc_final: 0.8340 (m-80) REVERT: Ad 222 ASN cc_start: 0.8295 (p0) cc_final: 0.8033 (p0) REVERT: BF 59 MET cc_start: 0.8633 (mtt) cc_final: 0.8378 (mtt) REVERT: Af 65 VAL cc_start: 0.7448 (m) cc_final: 0.7217 (m) REVERT: Af 72 GLU cc_start: 0.6908 (pm20) cc_final: 0.6688 (pm20) REVERT: Af 129 GLU cc_start: 0.7972 (tm-30) cc_final: 0.7577 (tt0) REVERT: As 94 ASN cc_start: 0.9108 (t0) cc_final: 0.8775 (t0) REVERT: As 112 LEU cc_start: 0.8740 (mt) cc_final: 0.8535 (mt) REVERT: Ae 54 ASN cc_start: 0.9051 (OUTLIER) cc_final: 0.8821 (t0) REVERT: Ah 123 TRP cc_start: 0.8525 (m100) cc_final: 0.7823 (m100) REVERT: Ah 297 HIS cc_start: 0.6492 (OUTLIER) cc_final: 0.5042 (m-70) REVERT: Ah 468 LEU cc_start: 0.8437 (mt) cc_final: 0.8004 (mt) REVERT: Ah 490 ASP cc_start: 0.7970 (t0) cc_final: 0.7751 (t0) REVERT: Ay 51 TRP cc_start: 0.8591 (OUTLIER) cc_final: 0.7640 (m-10) REVERT: Ag 55 LYS cc_start: 0.9062 (ptpt) cc_final: 0.8771 (ptpp) REVERT: Ax 116 ASP cc_start: 0.6130 (m-30) cc_final: 0.5916 (t0) REVERT: Ax 165 TRP cc_start: 0.8204 (m-10) cc_final: 0.7879 (m-10) REVERT: BL 134 ARG cc_start: 0.8663 (OUTLIER) cc_final: 0.8230 (ttm170) REVERT: BL 182 TYR cc_start: 0.8267 (t80) cc_final: 0.8036 (t80) REVERT: BL 376 ASP cc_start: 0.6864 (t70) cc_final: 0.6601 (t70) REVERT: BO 54 TYR cc_start: 0.8612 (t80) cc_final: 0.8383 (t80) REVERT: BO 105 ARG cc_start: 0.4839 (OUTLIER) cc_final: 0.4523 (ptt-90) REVERT: BG 1295 THR cc_start: 0.8814 (m) cc_final: 0.8594 (m) REVERT: BG 1340 GLU cc_start: 0.7790 (OUTLIER) cc_final: 0.7130 (tp30) outliers start: 476 outliers final: 264 residues processed: 3019 average time/residue: 1.2865 time to fit residues: 6675.8158 Evaluate side-chains 2681 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 2393 time to evaluate : 10.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 ASP Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 208 VAL Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain B residue 4 SER Chi-restraints excluded: chain B residue 11 ASP Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 153 ASN Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 319 ASP Chi-restraints excluded: chain B residue 340 MET Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain E residue 41 VAL Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 177 VAL Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 240 GLU Chi-restraints excluded: chain E residue 263 ASN Chi-restraints excluded: chain E residue 306 MET Chi-restraints excluded: chain F residue 47 MET Chi-restraints excluded: chain F residue 56 ASN Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 167 GLU Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 216 MET Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 161 VAL Chi-restraints excluded: chain I residue 40 THR Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 80 LYS Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain J residue 21 PHE Chi-restraints excluded: chain J residue 43 MET Chi-restraints excluded: chain J residue 46 TRP Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 99 ASN Chi-restraints excluded: chain K residue 37 LYS Chi-restraints excluded: chain K residue 110 VAL Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain L residue 45 LEU Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain M residue 54 MET Chi-restraints excluded: chain M residue 77 LEU Chi-restraints excluded: chain M residue 131 GLN Chi-restraints excluded: chain M residue 148 ILE Chi-restraints excluded: chain N residue 158 VAL Chi-restraints excluded: chain N residue 173 ASP Chi-restraints excluded: chain N residue 212 ILE Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 100 THR Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 188 VAL Chi-restraints excluded: chain O residue 212 HIS Chi-restraints excluded: chain O residue 316 ASP Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 53 PHE Chi-restraints excluded: chain P residue 59 SER Chi-restraints excluded: chain P residue 63 GLU Chi-restraints excluded: chain P residue 88 THR Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain P residue 142 HIS Chi-restraints excluded: chain P residue 164 ASP Chi-restraints excluded: chain Q residue 19 THR Chi-restraints excluded: chain Q residue 42 TRP Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 295 VAL Chi-restraints excluded: chain R residue 306 THR Chi-restraints excluded: chain R residue 375 VAL Chi-restraints excluded: chain R residue 469 THR Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain S residue 299 LYS Chi-restraints excluded: chain S residue 347 VAL Chi-restraints excluded: chain S residue 373 ASP Chi-restraints excluded: chain S residue 381 GLU Chi-restraints excluded: chain S residue 390 GLN Chi-restraints excluded: chain T residue 56 GLU Chi-restraints excluded: chain T residue 77 ASP Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 94 THR Chi-restraints excluded: chain V residue 38 GLN Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 95 LEU Chi-restraints excluded: chain V residue 119 GLN Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 64 HIS Chi-restraints excluded: chain X residue 77 ASP Chi-restraints excluded: chain X residue 125 HIS Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 224 VAL Chi-restraints excluded: chain X residue 283 ARG Chi-restraints excluded: chain X residue 348 VAL Chi-restraints excluded: chain X residue 445 LEU Chi-restraints excluded: chain X residue 497 SER Chi-restraints excluded: chain Y residue 116 VAL Chi-restraints excluded: chain Y residue 131 SER Chi-restraints excluded: chain Y residue 202 VAL Chi-restraints excluded: chain Z residue 18 VAL Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 58 ASP Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 132 LYS Chi-restraints excluded: chain Z residue 149 ASP Chi-restraints excluded: chain BA residue 68 VAL Chi-restraints excluded: chain BB residue 70 ASN Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 61 CYS Chi-restraints excluded: chain Aw residue 121 GLU Chi-restraints excluded: chain Aw residue 122 ASP Chi-restraints excluded: chain Aw residue 182 THR Chi-restraints excluded: chain Bj residue 10 THR Chi-restraints excluded: chain Bj residue 27 SER Chi-restraints excluded: chain Bj residue 39 VAL Chi-restraints excluded: chain Bj residue 95 PHE Chi-restraints excluded: chain An residue 88 VAL Chi-restraints excluded: chain An residue 106 TRP Chi-restraints excluded: chain An residue 143 TYR Chi-restraints excluded: chain An residue 258 GLU Chi-restraints excluded: chain Al residue 40 ASP Chi-restraints excluded: chain Al residue 106 VAL Chi-restraints excluded: chain Al residue 118 ILE Chi-restraints excluded: chain Al residue 247 VAL Chi-restraints excluded: chain Al residue 254 ASP Chi-restraints excluded: chain Al residue 255 THR Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 293 ASN Chi-restraints excluded: chain BI residue 160 VAL Chi-restraints excluded: chain BI residue 200 THR Chi-restraints excluded: chain BI residue 226 THR Chi-restraints excluded: chain Az residue 60 HIS Chi-restraints excluded: chain Az residue 86 ILE Chi-restraints excluded: chain At residue 27 VAL Chi-restraints excluded: chain At residue 89 ILE Chi-restraints excluded: chain BC residue 24 THR Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain BC residue 93 THR Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ab residue 225 VAL Chi-restraints excluded: chain Ab residue 248 GLU Chi-restraints excluded: chain Ai residue 31 MET Chi-restraints excluded: chain Ai residue 83 THR Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ai residue 175 TYR Chi-restraints excluded: chain Ai residue 240 THR Chi-restraints excluded: chain Ai residue 390 THR Chi-restraints excluded: chain Ai residue 436 VAL Chi-restraints excluded: chain Ap residue 70 ASN Chi-restraints excluded: chain Ap residue 88 ILE Chi-restraints excluded: chain Ap residue 125 THR Chi-restraints excluded: chain Ap residue 160 TYR Chi-restraints excluded: chain Ap residue 191 ARG Chi-restraints excluded: chain Au residue 39 ASN Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 126 LYS Chi-restraints excluded: chain Au residue 140 LEU Chi-restraints excluded: chain Au residue 147 HIS Chi-restraints excluded: chain Au residue 169 VAL Chi-restraints excluded: chain Aa residue 23 ASN Chi-restraints excluded: chain Aa residue 46 MET Chi-restraints excluded: chain Aa residue 47 SER Chi-restraints excluded: chain Aa residue 81 ASN Chi-restraints excluded: chain Aa residue 133 THR Chi-restraints excluded: chain Aa residue 146 ILE Chi-restraints excluded: chain Aa residue 191 THR Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain Ao residue 72 ASN Chi-restraints excluded: chain Ao residue 73 HIS Chi-restraints excluded: chain Ao residue 188 VAL Chi-restraints excluded: chain Ao residue 201 SER Chi-restraints excluded: chain BM residue 104 ASP Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain BM residue 189 VAL Chi-restraints excluded: chain BM residue 299 THR Chi-restraints excluded: chain BM residue 313 GLN Chi-restraints excluded: chain Ar residue 57 VAL Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Ar residue 69 CYS Chi-restraints excluded: chain Ar residue 186 ASN Chi-restraints excluded: chain Ar residue 191 VAL Chi-restraints excluded: chain Aj residue 336 LEU Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain Aj residue 424 ASN Chi-restraints excluded: chain BH residue 184 VAL Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Am residue 19 HIS Chi-restraints excluded: chain Am residue 67 THR Chi-restraints excluded: chain Am residue 83 GLU Chi-restraints excluded: chain Am residue 215 VAL Chi-restraints excluded: chain Aq residue 40 LEU Chi-restraints excluded: chain Aq residue 50 VAL Chi-restraints excluded: chain Aq residue 133 ILE Chi-restraints excluded: chain Aq residue 221 THR Chi-restraints excluded: chain Aq residue 280 LEU Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain BE residue 46 SER Chi-restraints excluded: chain BE residue 57 THR Chi-restraints excluded: chain BE residue 109 VAL Chi-restraints excluded: chain Ak residue 27 LEU Chi-restraints excluded: chain Ak residue 55 ASP Chi-restraints excluded: chain Ak residue 71 ASN Chi-restraints excluded: chain Ak residue 89 VAL Chi-restraints excluded: chain Ak residue 98 SER Chi-restraints excluded: chain Ak residue 99 TYR Chi-restraints excluded: chain Ak residue 177 VAL Chi-restraints excluded: chain Ak residue 222 VAL Chi-restraints excluded: chain BP residue -11 GLU Chi-restraints excluded: chain BP residue -4 THR Chi-restraints excluded: chain BP residue 0 TRP Chi-restraints excluded: chain BP residue 8 ASP Chi-restraints excluded: chain BP residue 21 ASP Chi-restraints excluded: chain BP residue 142 ASP Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain Ad residue 189 ILE Chi-restraints excluded: chain Ad residue 220 ASN Chi-restraints excluded: chain Ad residue 236 LEU Chi-restraints excluded: chain BF residue 103 HIS Chi-restraints excluded: chain Av residue 42 THR Chi-restraints excluded: chain Av residue 55 HIS Chi-restraints excluded: chain Av residue 140 VAL Chi-restraints excluded: chain Af residue 79 SER Chi-restraints excluded: chain Af residue 128 ASP Chi-restraints excluded: chain Af residue 141 SER Chi-restraints excluded: chain Af residue 145 VAL Chi-restraints excluded: chain As residue 85 HIS Chi-restraints excluded: chain As residue 105 ASP Chi-restraints excluded: chain Ae residue 54 ASN Chi-restraints excluded: chain Ae residue 282 ILE Chi-restraints excluded: chain Ac residue 283 ILE Chi-restraints excluded: chain Ah residue 79 THR Chi-restraints excluded: chain Ah residue 112 TYR Chi-restraints excluded: chain Ah residue 165 TYR Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 297 HIS Chi-restraints excluded: chain BD residue 34 LEU Chi-restraints excluded: chain BD residue 58 VAL Chi-restraints excluded: chain BD residue 59 VAL Chi-restraints excluded: chain BD residue 69 VAL Chi-restraints excluded: chain BD residue 97 LEU Chi-restraints excluded: chain Ay residue 51 TRP Chi-restraints excluded: chain Ay residue 106 SER Chi-restraints excluded: chain Ay residue 153 CYS Chi-restraints excluded: chain Ay residue 158 GLN Chi-restraints excluded: chain Ag residue 48 TYR Chi-restraints excluded: chain Ag residue 147 ARG Chi-restraints excluded: chain Ag residue 151 ASP Chi-restraints excluded: chain Ag residue 165 ILE Chi-restraints excluded: chain Ag residue 235 THR Chi-restraints excluded: chain Ax residue 90 THR Chi-restraints excluded: chain Ax residue 109 ASP Chi-restraints excluded: chain Ax residue 133 THR Chi-restraints excluded: chain BL residue 96 ASN Chi-restraints excluded: chain BL residue 129 LEU Chi-restraints excluded: chain BL residue 130 LEU Chi-restraints excluded: chain BL residue 134 ARG Chi-restraints excluded: chain BL residue 162 VAL Chi-restraints excluded: chain BL residue 242 THR Chi-restraints excluded: chain BL residue 311 VAL Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BO residue 40 LYS Chi-restraints excluded: chain BO residue 68 CYS Chi-restraints excluded: chain BO residue 105 ARG Chi-restraints excluded: chain BO residue 125 ILE Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BO residue 160 VAL Chi-restraints excluded: chain BG residue 1280 LEU Chi-restraints excluded: chain BG residue 1282 THR Chi-restraints excluded: chain BG residue 1284 THR Chi-restraints excluded: chain BG residue 1340 GLU Chi-restraints excluded: chain BG residue 1343 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 794 optimal weight: 7.9990 chunk 443 optimal weight: 9.9990 chunk 1190 optimal weight: 0.5980 chunk 973 optimal weight: 0.9980 chunk 394 optimal weight: 0.8980 chunk 1432 optimal weight: 0.8980 chunk 1547 optimal weight: 20.0000 chunk 1276 optimal weight: 9.9990 chunk 1420 optimal weight: 1.9990 chunk 488 optimal weight: 5.9990 chunk 1149 optimal weight: 20.0000 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 230 HIS ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 10 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 133 GLN ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 ASN D 39 GLN ** D 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 52 ASN ** E 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 246 ASN E 280 GLN E 329 ASN F 21 GLN ** F 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 161 GLN G 18 HIS G 38 ASN ** G 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 63 GLN H 108 ASN ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 HIS J 99 ASN K 71 HIS ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 29 ASN M 29 GLN M 123 GLN M 185 GLN ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 104 GLN O 117 GLN O 190 GLN O 212 HIS ** O 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 142 HIS Q 93 GLN Q 98 GLN ** R 421 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 327 HIS U 78 GLN ** V 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 119 GLN ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 248 ASN BA 91 HIS Bj 91 ASN An 240 GLN ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Az 19 GLN Az 31 ASN Az 39 ASN Az 70 HIS Az 107 GLN Az 146 ASN ** At 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 30 GLN ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 73 HIS Ab 94 ASN Ab 114 ASN ** Ab 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ai 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 142 ASN Ai 171 GLN Ai 208 GLN ** Ai 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aa 112 HIS ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 114 GLN ** Ar 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 242 HIS ** BH 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 136 ASN BH 137 GLN ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Am 106 HIS ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Am 278 GLN ** Am 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Am 315 ASN ** Aq 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 80 HIS ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BP 49 GLN Av 137 GLN ** Av 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** As 85 HIS As 137 GLN ** Ae 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 154 HIS Ac 26 HIS ** Ac 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ac 79 GLN Ac 147 GLN ** Ah 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 347 ASN Ah 405 HIS BD 31 ASN BD 43 ASN ** BD 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ay 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ag 197 HIS ** Ax 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BL 132 HIS ** BO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG1274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG1336 GLN Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7729 moved from start: 0.2632 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 149607 Z= 0.199 Angle : 0.713 14.647 207965 Z= 0.365 Chirality : 0.044 0.488 23014 Planarity : 0.005 0.139 23123 Dihedral : 20.729 178.779 32882 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 18.04 Ramachandran Plot: Outliers : 0.24 % Allowed : 9.67 % Favored : 90.09 % Rotamer: Outliers : 4.13 % Allowed : 19.21 % Favored : 76.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.41 % Twisted General : 0.14 % 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: -3.25 (0.06), residues: 14352 helix: -2.15 (0.07), residues: 4766 sheet: -2.40 (0.15), residues: 1022 loop : -2.18 (0.07), residues: 8564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP Z 131 HIS 0.021 0.001 HIS O 113 PHE 0.047 0.002 PHEAa 78 TYR 0.034 0.002 TYRAr 19 ARG 0.011 0.001 ARG V 128 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3185 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 518 poor density : 2667 time to evaluate : 10.815 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: A 41 LEU cc_start: 0.8232 (tp) cc_final: 0.7802 (tp) REVERT: A 169 ARG cc_start: 0.7204 (ttt-90) cc_final: 0.6707 (ttm170) REVERT: A 282 LYS cc_start: 0.8610 (mtmt) cc_final: 0.7947 (mttp) REVERT: B 161 MET cc_start: -0.1604 (ttt) cc_final: -0.3376 (mtm) REVERT: C 122 TRP cc_start: 0.7770 (t60) cc_final: 0.7412 (t60) REVERT: D 123 ARG cc_start: 0.3691 (mtt90) cc_final: 0.3189 (ttt180) REVERT: E 148 TYR cc_start: 0.7883 (m-80) cc_final: 0.7620 (m-80) REVERT: E 240 GLU cc_start: 0.7420 (OUTLIER) cc_final: 0.7215 (tp30) REVERT: E 317 LYS cc_start: 0.7595 (mmtm) cc_final: 0.7288 (mttp) REVERT: F 65 ASP cc_start: 0.7663 (p0) cc_final: 0.7425 (p0) REVERT: F 138 LYS cc_start: 0.8174 (mptt) cc_final: 0.7930 (mmtm) REVERT: G 144 GLU cc_start: 0.7384 (tp30) cc_final: 0.6933 (tp30) REVERT: G 145 ARG cc_start: 0.7434 (OUTLIER) cc_final: 0.6289 (ttm170) REVERT: G 150 ARG cc_start: 0.8574 (OUTLIER) cc_final: 0.8336 (tpt-90) REVERT: G 209 ARG cc_start: 0.5281 (OUTLIER) cc_final: 0.4648 (ptt-90) REVERT: I 16 MET cc_start: 0.7657 (tpp) cc_final: 0.7352 (tpp) REVERT: J 27 SER cc_start: 0.9087 (m) cc_final: 0.8868 (t) REVERT: J 122 PHE cc_start: 0.7966 (t80) cc_final: 0.7084 (m-10) REVERT: J 137 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8359 (mm) REVERT: K 10 TYR cc_start: 0.8309 (t80) cc_final: 0.8073 (t80) REVERT: K 11 TYR cc_start: 0.8283 (t80) cc_final: 0.8053 (t80) REVERT: K 16 GLU cc_start: 0.7976 (mp0) cc_final: 0.7420 (mp0) REVERT: L 89 MET cc_start: 0.8062 (mtp) cc_final: 0.7824 (mtp) REVERT: M 137 LYS cc_start: 0.8025 (mtmm) cc_final: 0.7807 (mtmm) REVERT: N 118 GLU cc_start: 0.7684 (mm-30) cc_final: 0.7273 (mm-30) REVERT: N 148 ASP cc_start: 0.7793 (t0) cc_final: 0.7224 (t0) REVERT: O 26 MET cc_start: 0.3610 (mtt) cc_final: 0.2520 (ppp) REVERT: O 38 LYS cc_start: 0.8714 (ttpp) cc_final: 0.8495 (ptmm) REVERT: P 26 ARG cc_start: 0.8039 (mtp85) cc_final: 0.7650 (ttm170) REVERT: P 28 LYS cc_start: 0.8950 (mmtt) cc_final: 0.8637 (mmtt) REVERT: P 57 ARG cc_start: 0.6464 (mtt180) cc_final: 0.6225 (mtt180) REVERT: P 162 PHE cc_start: 0.8480 (m-80) cc_final: 0.8117 (m-80) REVERT: Q 98 GLN cc_start: 0.8934 (pt0) cc_final: 0.8723 (pt0) REVERT: Q 156 ILE cc_start: 0.9281 (tp) cc_final: 0.8890 (tp) REVERT: R 84 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8746 (tt) REVERT: R 445 ILE cc_start: 0.6415 (tt) cc_final: 0.6183 (tt) REVERT: R 480 ILE cc_start: 0.8245 (pt) cc_final: 0.8006 (pt) REVERT: S 316 ASP cc_start: 0.6777 (p0) cc_final: 0.6404 (p0) REVERT: S 372 ARG cc_start: 0.8244 (tmm-80) cc_final: 0.7738 (ttp80) REVERT: S 389 GLN cc_start: 0.7602 (mt0) cc_final: 0.7139 (tm-30) REVERT: U 59 GLU cc_start: 0.8309 (mp0) cc_final: 0.8034 (mp0) REVERT: X 129 VAL cc_start: 0.8598 (OUTLIER) cc_final: 0.8390 (m) REVERT: X 283 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7852 (mtm-85) REVERT: Y 56 ASP cc_start: 0.6931 (t0) cc_final: 0.6441 (m-30) REVERT: Y 74 TYR cc_start: 0.8497 (t80) cc_final: 0.8264 (t80) REVERT: Z 49 TRP cc_start: 0.8914 (p90) cc_final: 0.8531 (p90) REVERT: Z 132 LYS cc_start: 0.7630 (OUTLIER) cc_final: 0.7273 (ptpt) REVERT: Z 143 ASN cc_start: 0.7972 (t0) cc_final: 0.7581 (t0) REVERT: BA 28 TYR cc_start: 0.5952 (OUTLIER) cc_final: 0.5736 (p90) REVERT: BA 38 ASP cc_start: 0.7856 (m-30) cc_final: 0.7303 (m-30) REVERT: Aw 19 ASN cc_start: 0.7016 (p0) cc_final: 0.6447 (p0) REVERT: Aw 45 ARG cc_start: 0.7953 (ttp80) cc_final: 0.7732 (mmm-85) REVERT: Aw 96 ARG cc_start: 0.8569 (mtp180) cc_final: 0.8231 (mtm-85) REVERT: Bj 48 LYS cc_start: 0.8140 (pttm) cc_final: 0.7050 (tttm) REVERT: Bj 50 ARG cc_start: 0.7711 (ttp80) cc_final: 0.7448 (ttp80) REVERT: Bj 96 GLU cc_start: 0.8006 (pt0) cc_final: 0.7789 (pt0) REVERT: Bj 140 GLU cc_start: 0.6102 (tm-30) cc_final: 0.5876 (tm-30) REVERT: An 176 GLU cc_start: 0.7044 (pp20) cc_final: 0.6377 (pp20) REVERT: Al 242 ASN cc_start: 0.8564 (p0) cc_final: 0.8289 (p0) REVERT: Al 268 TYR cc_start: 0.8031 (OUTLIER) cc_final: 0.6739 (m-80) REVERT: At 114 GLN cc_start: 0.8278 (mm-40) cc_final: 0.7774 (mm-40) REVERT: At 117 GLU cc_start: 0.7403 (tp30) cc_final: 0.7175 (tp30) REVERT: BC 3 ASP cc_start: 0.7922 (m-30) cc_final: 0.7653 (m-30) REVERT: BC 52 ARG cc_start: 0.8240 (tpp-160) cc_final: 0.8014 (mmt180) REVERT: BC 95 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8730 (tt) REVERT: BC 104 ARG cc_start: 0.8616 (ptt-90) cc_final: 0.8184 (ptt-90) REVERT: BC 105 MET cc_start: 0.8282 (tpp) cc_final: 0.7970 (tpp) REVERT: BC 113 LYS cc_start: 0.8485 (tttt) cc_final: 0.8163 (ttpp) REVERT: BC 119 GLN cc_start: 0.8667 (mp10) cc_final: 0.7973 (mm-40) REVERT: Ab 85 ARG cc_start: 0.8663 (mtp85) cc_final: 0.8296 (mtp180) REVERT: Ab 114 ASN cc_start: 0.8786 (OUTLIER) cc_final: 0.8565 (p0) REVERT: Ap 160 TYR cc_start: 0.7046 (OUTLIER) cc_final: 0.6099 (m-80) REVERT: Aa 153 GLU cc_start: 0.5828 (OUTLIER) cc_final: 0.5542 (pt0) REVERT: Ao 150 ASP cc_start: 0.7916 (t0) cc_final: 0.7627 (t70) REVERT: Ao 202 ARG cc_start: 0.8177 (tpt170) cc_final: 0.7899 (tpp-160) REVERT: Ao 229 GLU cc_start: 0.6826 (mm-30) cc_final: 0.6170 (tp30) REVERT: BM 14 THR cc_start: 0.5547 (OUTLIER) cc_final: 0.5182 (m) REVERT: BM 151 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7074 (tp30) REVERT: BM 177 ARG cc_start: 0.4319 (ttt180) cc_final: 0.2917 (tpt-90) REVERT: BM 259 LYS cc_start: 0.5899 (mppt) cc_final: 0.5389 (mtmt) REVERT: BM 371 TRP cc_start: 0.3555 (m100) cc_final: 0.3014 (m-90) REVERT: Ar 22 ILE cc_start: 0.9189 (OUTLIER) cc_final: 0.8770 (tt) REVERT: Ar 64 HIS cc_start: 0.7867 (OUTLIER) cc_final: 0.7266 (m170) REVERT: Ar 113 ARG cc_start: 0.7631 (mmt90) cc_final: 0.7344 (mmt-90) REVERT: Ar 193 MET cc_start: 0.8592 (mtm) cc_final: 0.8236 (mtm) REVERT: BH 57 GLU cc_start: 0.8069 (tp30) cc_final: 0.7504 (tp30) REVERT: BH 122 LYS cc_start: 0.8018 (mttt) cc_final: 0.7089 (pttt) REVERT: BH 154 ARG cc_start: 0.7206 (mmm160) cc_final: 0.6946 (mmm-85) REVERT: Am 32 LYS cc_start: 0.4866 (tptp) cc_final: 0.4388 (tptm) REVERT: Am 255 ASP cc_start: 0.7303 (OUTLIER) cc_final: 0.7052 (p0) REVERT: Aq 10 TYR cc_start: 0.8452 (m-80) cc_final: 0.8194 (m-10) REVERT: Aq 24 GLU cc_start: 0.6931 (pm20) cc_final: 0.6116 (pm20) REVERT: Aq 60 ARG cc_start: 0.7787 (mmm160) cc_final: 0.7312 (ptp-170) REVERT: Aq 153 MET cc_start: 0.7618 (mmm) cc_final: 0.7098 (mmt) REVERT: Aq 314 LYS cc_start: 0.8188 (tppt) cc_final: 0.7538 (tptp) REVERT: Ak 73 MET cc_start: 0.8753 (mmt) cc_final: 0.8393 (mmm) REVERT: Ak 209 ARG cc_start: 0.7961 (mtm-85) cc_final: 0.7735 (mtm110) REVERT: BP -21 TYR cc_start: 0.8000 (m-80) cc_final: 0.7762 (m-80) REVERT: BP 10 TYR cc_start: 0.6435 (p90) cc_final: 0.6185 (p90) REVERT: BP 142 ASP cc_start: 0.8197 (OUTLIER) cc_final: 0.7404 (p0) REVERT: BP 149 ASP cc_start: 0.7574 (p0) cc_final: 0.7360 (p0) REVERT: BP 175 MET cc_start: 0.6803 (ppp) cc_final: 0.6143 (ppp) REVERT: Ad 171 TYR cc_start: 0.8867 (m-80) cc_final: 0.8453 (m-80) REVERT: Ad 190 GLU cc_start: 0.7163 (mm-30) cc_final: 0.6877 (mm-30) REVERT: Ad 222 ASN cc_start: 0.8336 (p0) cc_final: 0.8047 (p0) REVERT: BF 59 MET cc_start: 0.8572 (mtt) cc_final: 0.8249 (mtt) REVERT: BF 97 GLU cc_start: 0.7142 (mm-30) cc_final: 0.6900 (mm-30) REVERT: Av 76 MET cc_start: 0.7685 (mtt) cc_final: 0.7379 (mtt) REVERT: Af 48 TYR cc_start: 0.8766 (m-80) cc_final: 0.8562 (m-80) REVERT: Af 129 GLU cc_start: 0.8064 (tm-30) cc_final: 0.7546 (tt0) REVERT: As 94 ASN cc_start: 0.9072 (t0) cc_final: 0.8762 (t0) REVERT: As 105 ASP cc_start: 0.7608 (OUTLIER) cc_final: 0.7071 (t0) REVERT: Ah 123 TRP cc_start: 0.8620 (m100) cc_final: 0.8076 (m100) REVERT: Ah 297 HIS cc_start: 0.6482 (OUTLIER) cc_final: 0.5353 (m-70) REVERT: Ah 468 LEU cc_start: 0.8576 (mt) cc_final: 0.8193 (mt) REVERT: Ay 173 LYS cc_start: 0.7725 (OUTLIER) cc_final: 0.7371 (pttp) REVERT: Ag 55 LYS cc_start: 0.9007 (ptpt) cc_final: 0.8742 (ptpp) REVERT: Ag 196 LEU cc_start: 0.9098 (mt) cc_final: 0.8884 (mp) REVERT: Ax 116 ASP cc_start: 0.6072 (m-30) cc_final: 0.5821 (t0) REVERT: BL 129 LEU cc_start: 0.8074 (OUTLIER) cc_final: 0.7855 (mt) REVERT: BL 134 ARG cc_start: 0.8584 (OUTLIER) cc_final: 0.8322 (mmm-85) REVERT: BO 105 ARG cc_start: 0.4517 (OUTLIER) cc_final: 0.4282 (ptt-90) REVERT: BG 1295 THR cc_start: 0.8869 (m) cc_final: 0.8607 (m) outliers start: 518 outliers final: 293 residues processed: 2980 average time/residue: 1.3418 time to fit residues: 6934.8437 Evaluate side-chains 2710 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 2390 time to evaluate : 10.676 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 CYS Chi-restraints excluded: chain A residue 46 ASP Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 275 CYS Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 340 MET Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 44 ASP Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 174 ILE Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain D residue 28 ASP Chi-restraints excluded: chain D residue 39 GLN Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 87 TYR Chi-restraints excluded: chain D residue 100 ASP Chi-restraints excluded: chain E residue 41 VAL Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain E residue 177 VAL Chi-restraints excluded: chain E residue 240 GLU Chi-restraints excluded: chain F residue 47 MET Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 152 MET Chi-restraints excluded: chain G residue 209 ARG Chi-restraints excluded: chain G residue 216 MET Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain H residue 37 PHE Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 161 VAL Chi-restraints excluded: chain I residue 40 THR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 130 ASP Chi-restraints excluded: chain J residue 4 THR Chi-restraints excluded: chain J residue 46 TRP Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain K residue 114 CYS Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain L residue 8 THR Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain M residue 73 THR Chi-restraints excluded: chain M residue 148 ILE Chi-restraints excluded: chain N residue 57 ILE Chi-restraints excluded: chain N residue 83 ASP Chi-restraints excluded: chain N residue 173 ASP Chi-restraints excluded: chain N residue 212 ILE Chi-restraints excluded: chain N residue 217 ASP Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 30 TYR Chi-restraints excluded: chain O residue 31 ARG Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 188 VAL Chi-restraints excluded: chain O residue 203 VAL Chi-restraints excluded: chain O residue 212 HIS Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 53 PHE Chi-restraints excluded: chain P residue 59 SER Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain P residue 142 HIS Chi-restraints excluded: chain P residue 164 ASP Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 19 THR Chi-restraints excluded: chain Q residue 42 TRP Chi-restraints excluded: chain Q residue 114 LEU Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 295 VAL Chi-restraints excluded: chain R residue 306 THR Chi-restraints excluded: chain R residue 358 VAL Chi-restraints excluded: chain R residue 375 VAL Chi-restraints excluded: chain R residue 399 VAL Chi-restraints excluded: chain R residue 469 THR Chi-restraints excluded: chain S residue 381 GLU Chi-restraints excluded: chain T residue 34 ASN Chi-restraints excluded: chain T residue 56 GLU Chi-restraints excluded: chain U residue 26 ILE Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 61 LYS Chi-restraints excluded: chain V residue 95 LEU Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 64 HIS Chi-restraints excluded: chain X residue 125 HIS Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 224 VAL Chi-restraints excluded: chain X residue 267 ASP Chi-restraints excluded: chain X residue 283 ARG Chi-restraints excluded: chain X residue 411 VAL Chi-restraints excluded: chain X residue 445 LEU Chi-restraints excluded: chain Y residue 116 VAL Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 176 ASP Chi-restraints excluded: chain Z residue 18 VAL Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 58 ASP Chi-restraints excluded: chain Z residue 132 LYS Chi-restraints excluded: chain Z residue 149 ASP Chi-restraints excluded: chain BA residue 28 TYR Chi-restraints excluded: chain BA residue 68 VAL Chi-restraints excluded: chain BA residue 141 VAL Chi-restraints excluded: chain BB residue 38 LEU Chi-restraints excluded: chain BB residue 70 ASN Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 109 GLU Chi-restraints excluded: chain Aw residue 122 ASP Chi-restraints excluded: chain Aw residue 182 THR Chi-restraints excluded: chain Bj residue 27 SER Chi-restraints excluded: chain Bj residue 39 VAL Chi-restraints excluded: chain Bj residue 43 LEU Chi-restraints excluded: chain Bj residue 104 MET Chi-restraints excluded: chain Bj residue 166 VAL Chi-restraints excluded: chain An residue 88 VAL Chi-restraints excluded: chain An residue 106 TRP Chi-restraints excluded: chain An residue 143 TYR Chi-restraints excluded: chain An residue 169 PHE Chi-restraints excluded: chain Al residue 106 VAL Chi-restraints excluded: chain Al residue 208 GLU Chi-restraints excluded: chain Al residue 254 ASP Chi-restraints excluded: chain Al residue 255 THR Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 274 VAL Chi-restraints excluded: chain Al residue 293 ASN Chi-restraints excluded: chain BI residue 84 MET Chi-restraints excluded: chain BI residue 154 VAL Chi-restraints excluded: chain BI residue 160 VAL Chi-restraints excluded: chain BI residue 166 VAL Chi-restraints excluded: chain BI residue 200 THR Chi-restraints excluded: chain BI residue 226 THR Chi-restraints excluded: chain BI residue 263 CYS Chi-restraints excluded: chain Az residue 60 HIS Chi-restraints excluded: chain At residue 72 LEU Chi-restraints excluded: chain At residue 89 ILE Chi-restraints excluded: chain At residue 92 ASP Chi-restraints excluded: chain At residue 111 LEU Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain BC residue 73 HIS Chi-restraints excluded: chain BC residue 93 THR Chi-restraints excluded: chain BC residue 95 LEU Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ab residue 114 ASN Chi-restraints excluded: chain Ab residue 225 VAL Chi-restraints excluded: chain Ab residue 248 GLU Chi-restraints excluded: chain Ai residue 31 MET Chi-restraints excluded: chain Ai residue 73 VAL Chi-restraints excluded: chain Ai residue 104 THR Chi-restraints excluded: chain Ai residue 108 ASP Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ai residue 175 TYR Chi-restraints excluded: chain Ai residue 194 MET Chi-restraints excluded: chain Ai residue 240 THR Chi-restraints excluded: chain Ai residue 390 THR Chi-restraints excluded: chain Ai residue 436 VAL Chi-restraints excluded: chain Ai residue 450 LEU Chi-restraints excluded: chain Ai residue 453 GLU Chi-restraints excluded: chain Ai residue 469 ASP Chi-restraints excluded: chain Ai residue 478 THR Chi-restraints excluded: chain Ap residue 70 ASN Chi-restraints excluded: chain Ap residue 88 ILE Chi-restraints excluded: chain Ap residue 109 VAL Chi-restraints excluded: chain Ap residue 160 TYR Chi-restraints excluded: chain Ap residue 199 ASP Chi-restraints excluded: chain Ap residue 210 VAL Chi-restraints excluded: chain Au residue 25 ASN Chi-restraints excluded: chain Au residue 39 ASN Chi-restraints excluded: chain Au residue 61 PHE Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 95 ILE Chi-restraints excluded: chain Au residue 126 LYS Chi-restraints excluded: chain Au residue 140 LEU Chi-restraints excluded: chain Au residue 147 HIS Chi-restraints excluded: chain Au residue 169 VAL Chi-restraints excluded: chain Au residue 183 GLU Chi-restraints excluded: chain Aa residue 33 ASN Chi-restraints excluded: chain Aa residue 133 THR Chi-restraints excluded: chain Aa residue 146 ILE Chi-restraints excluded: chain Aa residue 153 GLU Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain Ao residue 72 ASN Chi-restraints excluded: chain Ao residue 73 HIS Chi-restraints excluded: chain Ao residue 188 VAL Chi-restraints excluded: chain Ao residue 201 SER Chi-restraints excluded: chain Ao residue 203 ASP Chi-restraints excluded: chain BM residue 13 THR Chi-restraints excluded: chain BM residue 14 THR Chi-restraints excluded: chain BM residue 74 HIS Chi-restraints excluded: chain BM residue 104 ASP Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain BM residue 150 LEU Chi-restraints excluded: chain BM residue 151 GLU Chi-restraints excluded: chain BM residue 299 THR Chi-restraints excluded: chain Ar residue 22 ILE Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Ar residue 64 HIS Chi-restraints excluded: chain Ar residue 69 CYS Chi-restraints excluded: chain Aj residue 112 THR Chi-restraints excluded: chain Aj residue 280 VAL Chi-restraints excluded: chain Aj residue 336 LEU Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain Aj residue 424 ASN Chi-restraints excluded: chain Aj residue 463 VAL Chi-restraints excluded: chain BH residue 45 VAL Chi-restraints excluded: chain BH residue 184 VAL Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Am residue 19 HIS Chi-restraints excluded: chain Am residue 83 GLU Chi-restraints excluded: chain Am residue 255 ASP Chi-restraints excluded: chain Am residue 296 THR Chi-restraints excluded: chain Am residue 325 PHE Chi-restraints excluded: chain Aq residue 50 VAL Chi-restraints excluded: chain Aq residue 61 GLN Chi-restraints excluded: chain Aq residue 133 ILE Chi-restraints excluded: chain Aq residue 221 THR Chi-restraints excluded: chain Aq residue 280 LEU Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain BE residue 45 VAL Chi-restraints excluded: chain BE residue 46 SER Chi-restraints excluded: chain BE residue 57 THR Chi-restraints excluded: chain BE residue 109 VAL Chi-restraints excluded: chain Ak residue 71 ASN Chi-restraints excluded: chain Ak residue 89 VAL Chi-restraints excluded: chain Ak residue 98 SER Chi-restraints excluded: chain BP residue -11 GLU Chi-restraints excluded: chain BP residue 0 TRP Chi-restraints excluded: chain BP residue 8 ASP Chi-restraints excluded: chain BP residue 21 ASP Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 86 LEU Chi-restraints excluded: chain BP residue 142 ASP Chi-restraints excluded: chain BP residue 169 ASP Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain Ad residue 200 LEU Chi-restraints excluded: chain Ad residue 218 VAL Chi-restraints excluded: chain Ad residue 223 LEU Chi-restraints excluded: chain Ad residue 236 LEU Chi-restraints excluded: chain BF residue 33 ASP Chi-restraints excluded: chain BF residue 103 HIS Chi-restraints excluded: chain Av residue 42 THR Chi-restraints excluded: chain Av residue 55 HIS Chi-restraints excluded: chain Av residue 69 VAL Chi-restraints excluded: chain Av residue 71 ASP Chi-restraints excluded: chain Av residue 90 ILE Chi-restraints excluded: chain Av residue 131 THR Chi-restraints excluded: chain Av residue 140 VAL Chi-restraints excluded: chain Af residue 79 SER Chi-restraints excluded: chain Af residue 94 VAL Chi-restraints excluded: chain Af residue 116 VAL Chi-restraints excluded: chain Af residue 141 SER Chi-restraints excluded: chain Af residue 145 VAL Chi-restraints excluded: chain As residue 56 ASP Chi-restraints excluded: chain As residue 84 THR Chi-restraints excluded: chain As residue 85 HIS Chi-restraints excluded: chain As residue 105 ASP Chi-restraints excluded: chain As residue 119 LEU Chi-restraints excluded: chain Ae residue 13 LEU Chi-restraints excluded: chain Ae residue 25 LEU Chi-restraints excluded: chain Ae residue 34 HIS Chi-restraints excluded: chain Ae residue 182 THR Chi-restraints excluded: chain Ae residue 254 ASP Chi-restraints excluded: chain Ae residue 282 ILE Chi-restraints excluded: chain Ac residue 26 HIS Chi-restraints excluded: chain Ac residue 75 LEU Chi-restraints excluded: chain Ac residue 183 ILE Chi-restraints excluded: chain Ah residue 79 THR Chi-restraints excluded: chain Ah residue 112 TYR Chi-restraints excluded: chain Ah residue 135 LEU Chi-restraints excluded: chain Ah residue 165 TYR Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 297 HIS Chi-restraints excluded: chain BD residue 34 LEU Chi-restraints excluded: chain BD residue 59 VAL Chi-restraints excluded: chain BD residue 69 VAL Chi-restraints excluded: chain Ay residue 62 CYS Chi-restraints excluded: chain Ay residue 153 CYS Chi-restraints excluded: chain Ay residue 158 GLN Chi-restraints excluded: chain Ay residue 173 LYS Chi-restraints excluded: chain Ag residue 48 TYR Chi-restraints excluded: chain Ag residue 67 THR Chi-restraints excluded: chain Ag residue 151 ASP Chi-restraints excluded: chain Ag residue 165 ILE Chi-restraints excluded: chain Ax residue 73 THR Chi-restraints excluded: chain Ax residue 90 THR Chi-restraints excluded: chain Ax residue 109 ASP Chi-restraints excluded: chain Ax residue 113 ASP Chi-restraints excluded: chain BL residue 71 VAL Chi-restraints excluded: chain BL residue 96 ASN Chi-restraints excluded: chain BL residue 122 THR Chi-restraints excluded: chain BL residue 129 LEU Chi-restraints excluded: chain BL residue 134 ARG Chi-restraints excluded: chain BL residue 159 LEU Chi-restraints excluded: chain BL residue 162 VAL Chi-restraints excluded: chain BL residue 216 GLU Chi-restraints excluded: chain BL residue 263 GLU Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 340 VAL Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BO residue 68 CYS Chi-restraints excluded: chain BO residue 105 ARG Chi-restraints excluded: chain BO residue 125 ILE Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BO residue 160 VAL Chi-restraints excluded: chain BG residue 1280 LEU Chi-restraints excluded: chain BG residue 1282 THR Chi-restraints excluded: chain BG residue 1284 THR Chi-restraints excluded: chain BG residue 1343 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 1415 optimal weight: 10.0000 chunk 1077 optimal weight: 9.9990 chunk 743 optimal weight: 9.9990 chunk 158 optimal weight: 8.9990 chunk 683 optimal weight: 8.9990 chunk 962 optimal weight: 3.9990 chunk 1437 optimal weight: 4.9990 chunk 1522 optimal weight: 10.0000 chunk 751 optimal weight: 6.9990 chunk 1362 optimal weight: 4.9990 chunk 410 optimal weight: 2.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 162 GLN ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 373 GLN B 60 HIS ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 323 HIS B 355 GLN D 38 HIS D 102 GLN E 70 GLN F 21 GLN ** F 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 108 ASN ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 18 ASN J 79 HIS K 46 GLN ** K 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 79 HIS ** K 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 142 HIS ** Q 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 119 GLN Q 164 GLN S 312 GLN S 336 GLN ** S 384 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 49 HIS U 78 GLN V 38 GLN V 119 GLN X 67 GLN ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 82 ASN BB 64 ASN ** Aw 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bj 107 GLN ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BI 173 GLN Az 19 GLN Az 25 GLN Az 39 ASN ** At 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 67 ASN ** BC 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ab 32 HIS ** Ab 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ai 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ai 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ai 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 17 HIS ** Ap 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Au 93 HIS Au 98 ASN ** Aa 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 37 ASN ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 248 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 114 GLN ** Ar 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 136 ASN ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Am 15 HIS ** Am 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ak 294 GLN BP 6 HIS ** Av 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** As 63 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** As 85 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ae 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ac 38 HIS Ac 124 GLN Ah 107 HIS ** Ah 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 200 GLN ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 405 HIS BD 43 ASN ** BD 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BD 48 GLN ** Ay 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BO 71 ASN BO 124 ASN ** BO 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG1274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG1328 GLN ** BG1336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7807 moved from start: 0.2683 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.082 149607 Z= 0.335 Angle : 0.752 15.786 207965 Z= 0.383 Chirality : 0.046 0.499 23014 Planarity : 0.005 0.175 23123 Dihedral : 20.643 179.696 32869 Min Nonbonded Distance : 1.967 Molprobity Statistics. All-atom Clashscore : 19.59 Ramachandran Plot: Outliers : 0.26 % Allowed : 10.63 % Favored : 89.10 % Rotamer: Outliers : 4.96 % Allowed : 20.38 % Favored : 74.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.52 % Twisted General : 0.13 % 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: -3.05 (0.07), residues: 14352 helix: -1.90 (0.07), residues: 4750 sheet: -2.41 (0.14), residues: 1057 loop : -2.09 (0.07), residues: 8545 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRPAm 260 HIS 0.022 0.001 HIS O 113 PHE 0.046 0.002 PHEAq 84 TYR 0.036 0.002 TYRAr 19 ARG 0.010 0.001 ARGAk 15 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3075 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 622 poor density : 2453 time to evaluate : 10.876 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: A 37 CYS cc_start: 0.8214 (OUTLIER) cc_final: 0.7812 (t) REVERT: A 169 ARG cc_start: 0.7389 (ttt-90) cc_final: 0.6885 (ttm170) REVERT: A 282 LYS cc_start: 0.8690 (mtmt) cc_final: 0.8025 (mttp) REVERT: B 161 MET cc_start: -0.1495 (ttt) cc_final: -0.3279 (mtm) REVERT: D 123 ARG cc_start: 0.3803 (mtt90) cc_final: 0.3252 (ttt180) REVERT: E 192 ILE cc_start: 0.8954 (mm) cc_final: 0.8641 (mt) REVERT: E 317 LYS cc_start: 0.7319 (mmtm) cc_final: 0.7028 (mttp) REVERT: F 138 LYS cc_start: 0.8140 (mptt) cc_final: 0.7885 (mmtm) REVERT: G 144 GLU cc_start: 0.7380 (tp30) cc_final: 0.6863 (tp30) REVERT: G 145 ARG cc_start: 0.7894 (OUTLIER) cc_final: 0.7108 (ttm170) REVERT: G 150 ARG cc_start: 0.8608 (OUTLIER) cc_final: 0.8319 (tpt-90) REVERT: G 209 ARG cc_start: 0.5846 (OUTLIER) cc_final: 0.5543 (ptt180) REVERT: G 286 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7776 (mt-10) REVERT: J 21 PHE cc_start: 0.8819 (OUTLIER) cc_final: 0.8280 (t80) REVERT: J 27 SER cc_start: 0.9235 (m) cc_final: 0.8999 (t) REVERT: J 122 PHE cc_start: 0.8095 (t80) cc_final: 0.7171 (m-10) REVERT: K 16 GLU cc_start: 0.7984 (mp0) cc_final: 0.7608 (mp0) REVERT: L 26 TYR cc_start: 0.8675 (t80) cc_final: 0.8099 (t80) REVERT: L 52 GLN cc_start: 0.7881 (mm-40) cc_final: 0.6888 (mm-40) REVERT: M 259 ARG cc_start: 0.5711 (mmt-90) cc_final: 0.5444 (ptm-80) REVERT: N 118 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7360 (mm-30) REVERT: N 148 ASP cc_start: 0.7870 (t0) cc_final: 0.7286 (t0) REVERT: O 26 MET cc_start: 0.3541 (mtt) cc_final: 0.2475 (ppp) REVERT: O 38 LYS cc_start: 0.8681 (ttpp) cc_final: 0.8417 (ptmm) REVERT: O 52 ASN cc_start: 0.7990 (p0) cc_final: 0.7703 (p0) REVERT: O 254 LEU cc_start: 0.8138 (tt) cc_final: 0.7888 (tt) REVERT: O 273 MET cc_start: 0.8154 (mmm) cc_final: 0.7702 (ttm) REVERT: P 26 ARG cc_start: 0.8050 (mtp85) cc_final: 0.7642 (ttm170) REVERT: P 28 LYS cc_start: 0.8952 (mmtt) cc_final: 0.8662 (mmtt) REVERT: P 57 ARG cc_start: 0.6459 (mtt180) cc_final: 0.6137 (mtt180) REVERT: P 73 ASP cc_start: 0.8444 (OUTLIER) cc_final: 0.7867 (t70) REVERT: Q 32 ASN cc_start: 0.8206 (m110) cc_final: 0.7868 (m110) REVERT: Q 98 GLN cc_start: 0.8956 (pt0) cc_final: 0.8754 (pt0) REVERT: Q 156 ILE cc_start: 0.9272 (tp) cc_final: 0.8889 (tp) REVERT: R 445 ILE cc_start: 0.6518 (tt) cc_final: 0.6310 (tt) REVERT: S 316 ASP cc_start: 0.6829 (p0) cc_final: 0.6476 (p0) REVERT: S 372 ARG cc_start: 0.8338 (tmm-80) cc_final: 0.7655 (ttp80) REVERT: S 389 GLN cc_start: 0.7637 (mt0) cc_final: 0.7144 (tm-30) REVERT: T 76 GLU cc_start: 0.7192 (mm-30) cc_final: 0.6968 (mm-30) REVERT: U 59 GLU cc_start: 0.8308 (mp0) cc_final: 0.8033 (mp0) REVERT: V 119 GLN cc_start: 0.8127 (OUTLIER) cc_final: 0.7815 (tp40) REVERT: X 56 LYS cc_start: 0.8226 (mtmt) cc_final: 0.7917 (tmmt) REVERT: X 129 VAL cc_start: 0.8646 (OUTLIER) cc_final: 0.8345 (m) REVERT: X 300 VAL cc_start: 0.5700 (OUTLIER) cc_final: 0.5497 (m) REVERT: Z 48 LYS cc_start: 0.8015 (mmmm) cc_final: 0.7058 (mmmm) REVERT: Z 143 ASN cc_start: 0.8030 (t0) cc_final: 0.7645 (t0) REVERT: Z 156 TYR cc_start: 0.8160 (OUTLIER) cc_final: 0.7549 (p90) REVERT: BA 28 TYR cc_start: 0.5760 (OUTLIER) cc_final: 0.5497 (p90) REVERT: Aw 19 ASN cc_start: 0.7034 (p0) cc_final: 0.6466 (p0) REVERT: Aw 96 ARG cc_start: 0.8539 (mtp180) cc_final: 0.8179 (mtm-85) REVERT: Bj 64 TYR cc_start: 0.8053 (t80) cc_final: 0.7645 (t80) REVERT: Bj 93 ARG cc_start: 0.6754 (OUTLIER) cc_final: 0.6442 (mtt-85) REVERT: An 26 GLN cc_start: 0.8138 (tp40) cc_final: 0.7786 (tp-100) REVERT: An 85 LEU cc_start: 0.9239 (mm) cc_final: 0.8995 (mp) REVERT: An 176 GLU cc_start: 0.7134 (pp20) cc_final: 0.6435 (pp20) REVERT: An 304 ASP cc_start: 0.7418 (OUTLIER) cc_final: 0.7063 (m-30) REVERT: Al 268 TYR cc_start: 0.8151 (OUTLIER) cc_final: 0.6966 (m-80) REVERT: Az 120 LYS cc_start: 0.8583 (OUTLIER) cc_final: 0.7968 (tppt) REVERT: At 114 GLN cc_start: 0.8264 (mm-40) cc_final: 0.7870 (mm-40) REVERT: BC 3 ASP cc_start: 0.8050 (m-30) cc_final: 0.7778 (m-30) REVERT: BC 95 LEU cc_start: 0.9096 (OUTLIER) cc_final: 0.8667 (tt) REVERT: BC 113 LYS cc_start: 0.8557 (tttt) cc_final: 0.8147 (ttpt) REVERT: BC 121 LEU cc_start: 0.9140 (mp) cc_final: 0.8851 (mp) REVERT: Ab 60 ILE cc_start: 0.8979 (mm) cc_final: 0.8758 (mt) REVERT: Ab 85 ARG cc_start: 0.8716 (mtp85) cc_final: 0.8302 (mtp180) REVERT: Ab 234 ASP cc_start: 0.7889 (t0) cc_final: 0.7600 (m-30) REVERT: Ap 17 HIS cc_start: 0.7097 (OUTLIER) cc_final: 0.6788 (m170) REVERT: Ap 160 TYR cc_start: 0.6951 (OUTLIER) cc_final: 0.6050 (m-80) REVERT: Ap 191 ARG cc_start: 0.7816 (OUTLIER) cc_final: 0.7174 (ttm110) REVERT: Aa 46 MET cc_start: 0.6082 (tmt) cc_final: 0.5593 (tmt) REVERT: Aa 153 GLU cc_start: 0.5966 (OUTLIER) cc_final: 0.5714 (pt0) REVERT: Aa 165 MET cc_start: 0.7892 (OUTLIER) cc_final: 0.7556 (mpp) REVERT: Ao 131 LEU cc_start: 0.9126 (mt) cc_final: 0.8871 (tp) REVERT: Ao 150 ASP cc_start: 0.7968 (t0) cc_final: 0.7688 (t70) REVERT: Ao 169 ASP cc_start: 0.6919 (t0) cc_final: 0.6613 (t0) REVERT: Ao 202 ARG cc_start: 0.8231 (tpt170) cc_final: 0.7932 (tpp-160) REVERT: Ao 229 GLU cc_start: 0.6905 (mm-30) cc_final: 0.6120 (tp30) REVERT: BM 14 THR cc_start: 0.5885 (OUTLIER) cc_final: 0.5554 (m) REVERT: BM 259 LYS cc_start: 0.5934 (mppt) cc_final: 0.5507 (mtmt) REVERT: BM 371 TRP cc_start: 0.3574 (m100) cc_final: 0.2976 (m-90) REVERT: Ar 22 ILE cc_start: 0.9181 (mm) cc_final: 0.8753 (tt) REVERT: Ar 64 HIS cc_start: 0.7882 (OUTLIER) cc_final: 0.7309 (m170) REVERT: Ar 89 ASP cc_start: 0.7344 (m-30) cc_final: 0.7066 (m-30) REVERT: Ar 133 GLN cc_start: 0.8255 (tm-30) cc_final: 0.8016 (tm-30) REVERT: Ar 193 MET cc_start: 0.8582 (mtm) cc_final: 0.8252 (mtm) REVERT: BH 57 GLU cc_start: 0.8076 (tp30) cc_final: 0.7425 (tp30) REVERT: BH 122 LYS cc_start: 0.8030 (mttt) cc_final: 0.7081 (pttt) REVERT: BH 154 ARG cc_start: 0.7457 (mmm160) cc_final: 0.7099 (mmm-85) REVERT: Am 32 LYS cc_start: 0.5003 (tptp) cc_final: 0.4488 (tptm) REVERT: Am 255 ASP cc_start: 0.7319 (OUTLIER) cc_final: 0.7074 (p0) REVERT: Aq 10 TYR cc_start: 0.8484 (m-80) cc_final: 0.8249 (m-10) REVERT: Aq 60 ARG cc_start: 0.7847 (mmm160) cc_final: 0.7333 (ptp-170) REVERT: Aq 153 MET cc_start: 0.7780 (mmm) cc_final: 0.7194 (mmt) REVERT: Ak 73 MET cc_start: 0.8834 (mmt) cc_final: 0.8461 (mmm) REVERT: Ak 209 ARG cc_start: 0.8042 (mtm-85) cc_final: 0.7807 (mtm110) REVERT: BP -21 TYR cc_start: 0.8067 (m-80) cc_final: 0.7808 (m-80) REVERT: BP 142 ASP cc_start: 0.8264 (OUTLIER) cc_final: 0.7482 (p0) REVERT: BP 149 ASP cc_start: 0.7627 (p0) cc_final: 0.7375 (p0) REVERT: BP 175 MET cc_start: 0.6920 (ppp) cc_final: 0.6212 (ppp) REVERT: Ad 171 TYR cc_start: 0.8925 (m-80) cc_final: 0.8653 (m-80) REVERT: Ad 190 GLU cc_start: 0.7169 (mm-30) cc_final: 0.6812 (mm-30) REVERT: Ad 222 ASN cc_start: 0.8418 (p0) cc_final: 0.8167 (p0) REVERT: Av 158 MET cc_start: 0.8522 (mmm) cc_final: 0.8220 (mmt) REVERT: Af 129 GLU cc_start: 0.8194 (tm-30) cc_final: 0.7572 (tt0) REVERT: As 105 ASP cc_start: 0.7394 (OUTLIER) cc_final: 0.6881 (t0) REVERT: Ae 50 MET cc_start: 0.7897 (tpp) cc_final: 0.7644 (tpp) REVERT: Ah 123 TRP cc_start: 0.8693 (m100) cc_final: 0.8250 (m100) REVERT: Ah 128 THR cc_start: 0.9344 (p) cc_final: 0.9123 (p) REVERT: Ah 297 HIS cc_start: 0.6552 (OUTLIER) cc_final: 0.5286 (m-70) REVERT: Ah 468 LEU cc_start: 0.8574 (mt) cc_final: 0.8190 (mt) REVERT: Ay 51 TRP cc_start: 0.8712 (OUTLIER) cc_final: 0.7633 (m-10) REVERT: Ay 173 LYS cc_start: 0.8082 (OUTLIER) cc_final: 0.7749 (pttp) REVERT: Ag 55 LYS cc_start: 0.9050 (ptpt) cc_final: 0.8775 (ptpp) REVERT: Ag 151 ASP cc_start: 0.8071 (OUTLIER) cc_final: 0.7610 (t0) REVERT: Ax 165 TRP cc_start: 0.8420 (m-10) cc_final: 0.8137 (m-10) REVERT: BL 129 LEU cc_start: 0.8081 (OUTLIER) cc_final: 0.7788 (mt) REVERT: BL 134 ARG cc_start: 0.8617 (OUTLIER) cc_final: 0.8358 (mmm-85) REVERT: BL 177 TYR cc_start: 0.8660 (OUTLIER) cc_final: 0.8155 (m-10) REVERT: BL 191 GLN cc_start: 0.8024 (mt0) cc_final: 0.7816 (mt0) REVERT: BG 1310 TYR cc_start: 0.7574 (m-80) cc_final: 0.7141 (m-80) outliers start: 622 outliers final: 444 residues processed: 2843 average time/residue: 1.2554 time to fit residues: 6186.9738 Evaluate side-chains 2763 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 477 poor density : 2286 time to evaluate : 10.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 CYS Chi-restraints excluded: chain A residue 46 ASP Chi-restraints excluded: chain A residue 164 VAL Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain B residue 11 ASP Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 119 GLU Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 340 MET Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 44 ASP Chi-restraints excluded: chain C residue 66 GLU Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 121 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 174 ILE Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain D residue 28 ASP Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 87 TYR Chi-restraints excluded: chain D residue 100 ASP Chi-restraints excluded: chain E residue 41 VAL Chi-restraints excluded: chain E residue 70 GLN Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 177 VAL Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 263 ASN Chi-restraints excluded: chain F residue 47 MET Chi-restraints excluded: chain F residue 56 ASN Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 103 LEU Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain F residue 113 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 90 ILE Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 152 MET Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 209 ARG Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain G residue 255 VAL Chi-restraints excluded: chain G residue 321 ILE Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 37 PHE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 161 VAL Chi-restraints excluded: chain I residue 24 PHE Chi-restraints excluded: chain I residue 40 THR Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 130 ASP Chi-restraints excluded: chain I residue 137 ARG Chi-restraints excluded: chain I residue 156 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 218 THR Chi-restraints excluded: chain J residue 4 THR Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 21 PHE Chi-restraints excluded: chain J residue 46 TRP Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain K residue 45 THR Chi-restraints excluded: chain K residue 71 HIS Chi-restraints excluded: chain K residue 114 CYS Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain L residue 8 THR Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 169 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 73 THR Chi-restraints excluded: chain M residue 105 VAL Chi-restraints excluded: chain M residue 143 TRP Chi-restraints excluded: chain M residue 148 ILE Chi-restraints excluded: chain M residue 242 VAL Chi-restraints excluded: chain N residue 57 ILE Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 83 ASP Chi-restraints excluded: chain N residue 99 SER Chi-restraints excluded: chain N residue 143 SER Chi-restraints excluded: chain N residue 164 THR Chi-restraints excluded: chain N residue 173 ASP Chi-restraints excluded: chain N residue 212 ILE Chi-restraints excluded: chain N residue 217 ASP Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 30 TYR Chi-restraints excluded: chain O residue 31 ARG Chi-restraints excluded: chain O residue 100 THR Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 166 ILE Chi-restraints excluded: chain O residue 188 VAL Chi-restraints excluded: chain O residue 203 VAL Chi-restraints excluded: chain O residue 268 ASP Chi-restraints excluded: chain O residue 316 ASP Chi-restraints excluded: chain O residue 322 THR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 49 GLN Chi-restraints excluded: chain P residue 53 PHE Chi-restraints excluded: chain P residue 59 SER Chi-restraints excluded: chain P residue 60 ARG Chi-restraints excluded: chain P residue 63 GLU Chi-restraints excluded: chain P residue 72 MET Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain P residue 142 HIS Chi-restraints excluded: chain P residue 159 THR Chi-restraints excluded: chain P residue 164 ASP Chi-restraints excluded: chain P residue 180 SER Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 19 THR Chi-restraints excluded: chain Q residue 42 TRP Chi-restraints excluded: chain Q residue 108 ILE Chi-restraints excluded: chain Q residue 193 SER Chi-restraints excluded: chain Q residue 214 LEU Chi-restraints excluded: chain R residue 295 VAL Chi-restraints excluded: chain R residue 306 THR Chi-restraints excluded: chain R residue 332 VAL Chi-restraints excluded: chain R residue 358 VAL Chi-restraints excluded: chain R residue 375 VAL Chi-restraints excluded: chain R residue 399 VAL Chi-restraints excluded: chain R residue 469 THR Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain S residue 270 SER Chi-restraints excluded: chain S residue 299 LYS Chi-restraints excluded: chain S residue 312 GLN Chi-restraints excluded: chain S residue 380 LEU Chi-restraints excluded: chain S residue 381 GLU Chi-restraints excluded: chain T residue 34 ASN Chi-restraints excluded: chain T residue 77 ASP Chi-restraints excluded: chain U residue 26 ILE Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 61 LEU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 94 THR Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 61 LYS Chi-restraints excluded: chain V residue 119 GLN Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 64 HIS Chi-restraints excluded: chain X residue 77 ASP Chi-restraints excluded: chain X residue 124 ASP Chi-restraints excluded: chain X residue 125 HIS Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 154 MET Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 185 ASN Chi-restraints excluded: chain X residue 224 VAL Chi-restraints excluded: chain X residue 267 ASP Chi-restraints excluded: chain X residue 300 VAL Chi-restraints excluded: chain X residue 411 VAL Chi-restraints excluded: chain X residue 445 LEU Chi-restraints excluded: chain X residue 509 VAL Chi-restraints excluded: chain Y residue 52 ASN Chi-restraints excluded: chain Y residue 70 ILE Chi-restraints excluded: chain Y residue 75 ASP Chi-restraints excluded: chain Y residue 116 VAL Chi-restraints excluded: chain Y residue 131 SER Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 176 ASP Chi-restraints excluded: chain Y residue 202 VAL Chi-restraints excluded: chain Y residue 210 THR Chi-restraints excluded: chain Y residue 268 ILE Chi-restraints excluded: chain Z residue 18 VAL Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 53 MET Chi-restraints excluded: chain Z residue 58 ASP Chi-restraints excluded: chain Z residue 94 ILE Chi-restraints excluded: chain Z residue 132 LYS Chi-restraints excluded: chain Z residue 138 VAL Chi-restraints excluded: chain Z residue 149 ASP Chi-restraints excluded: chain Z residue 156 TYR Chi-restraints excluded: chain BA residue 16 ASN Chi-restraints excluded: chain BA residue 28 TYR Chi-restraints excluded: chain BA residue 35 CYS Chi-restraints excluded: chain BA residue 68 VAL Chi-restraints excluded: chain BA residue 141 VAL Chi-restraints excluded: chain BB residue 11 SER Chi-restraints excluded: chain BB residue 38 LEU Chi-restraints excluded: chain BB residue 70 ASN Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 48 LEU Chi-restraints excluded: chain Aw residue 61 CYS Chi-restraints excluded: chain Aw residue 109 GLU Chi-restraints excluded: chain Aw residue 122 ASP Chi-restraints excluded: chain Aw residue 180 VAL Chi-restraints excluded: chain Aw residue 182 THR Chi-restraints excluded: chain Bj residue 27 SER Chi-restraints excluded: chain Bj residue 39 VAL Chi-restraints excluded: chain Bj residue 43 LEU Chi-restraints excluded: chain Bj residue 55 MET Chi-restraints excluded: chain Bj residue 82 LEU Chi-restraints excluded: chain Bj residue 93 ARG Chi-restraints excluded: chain Bj residue 166 VAL Chi-restraints excluded: chain An residue 88 VAL Chi-restraints excluded: chain An residue 106 TRP Chi-restraints excluded: chain An residue 143 TYR Chi-restraints excluded: chain An residue 169 PHE Chi-restraints excluded: chain An residue 232 MET Chi-restraints excluded: chain An residue 244 VAL Chi-restraints excluded: chain An residue 304 ASP Chi-restraints excluded: chain Al residue 106 VAL Chi-restraints excluded: chain Al residue 118 ILE Chi-restraints excluded: chain Al residue 164 HIS Chi-restraints excluded: chain Al residue 186 LEU Chi-restraints excluded: chain Al residue 247 VAL Chi-restraints excluded: chain Al residue 254 ASP Chi-restraints excluded: chain Al residue 255 THR Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 274 VAL Chi-restraints excluded: chain Al residue 293 ASN Chi-restraints excluded: chain BI residue 84 MET Chi-restraints excluded: chain BI residue 154 VAL Chi-restraints excluded: chain BI residue 160 VAL Chi-restraints excluded: chain BI residue 166 VAL Chi-restraints excluded: chain BI residue 173 GLN Chi-restraints excluded: chain BI residue 200 THR Chi-restraints excluded: chain BI residue 226 THR Chi-restraints excluded: chain BI residue 235 ASP Chi-restraints excluded: chain BI residue 263 CYS Chi-restraints excluded: chain Az residue 86 ILE Chi-restraints excluded: chain Az residue 120 LYS Chi-restraints excluded: chain At residue 29 ASP Chi-restraints excluded: chain At residue 37 SER Chi-restraints excluded: chain At residue 41 THR Chi-restraints excluded: chain At residue 70 MET Chi-restraints excluded: chain At residue 72 LEU Chi-restraints excluded: chain At residue 89 ILE Chi-restraints excluded: chain At residue 92 ASP Chi-restraints excluded: chain At residue 111 LEU Chi-restraints excluded: chain BC residue 24 THR Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain BC residue 93 THR Chi-restraints excluded: chain BC residue 95 LEU Chi-restraints excluded: chain BC residue 124 GLU Chi-restraints excluded: chain BC residue 132 ILE Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ab residue 225 VAL Chi-restraints excluded: chain Ab residue 248 GLU Chi-restraints excluded: chain Ai residue 31 MET Chi-restraints excluded: chain Ai residue 73 VAL Chi-restraints excluded: chain Ai residue 108 ASP Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ai residue 175 TYR Chi-restraints excluded: chain Ai residue 194 MET Chi-restraints excluded: chain Ai residue 240 THR Chi-restraints excluded: chain Ai residue 390 THR Chi-restraints excluded: chain Ai residue 436 VAL Chi-restraints excluded: chain Ai residue 450 LEU Chi-restraints excluded: chain Ai residue 469 ASP Chi-restraints excluded: chain Ai residue 478 THR Chi-restraints excluded: chain Ap residue 17 HIS Chi-restraints excluded: chain Ap residue 70 ASN Chi-restraints excluded: chain Ap residue 88 ILE Chi-restraints excluded: chain Ap residue 109 VAL Chi-restraints excluded: chain Ap residue 116 VAL Chi-restraints excluded: chain Ap residue 125 THR Chi-restraints excluded: chain Ap residue 160 TYR Chi-restraints excluded: chain Ap residue 191 ARG Chi-restraints excluded: chain Ap residue 199 ASP Chi-restraints excluded: chain Ap residue 210 VAL Chi-restraints excluded: chain Au residue 39 ASN Chi-restraints excluded: chain Au residue 61 PHE Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 95 ILE Chi-restraints excluded: chain Au residue 126 LYS Chi-restraints excluded: chain Au residue 140 LEU Chi-restraints excluded: chain Au residue 147 HIS Chi-restraints excluded: chain Au residue 169 VAL Chi-restraints excluded: chain Aa residue 23 ASN Chi-restraints excluded: chain Aa residue 33 ASN Chi-restraints excluded: chain Aa residue 47 SER Chi-restraints excluded: chain Aa residue 133 THR Chi-restraints excluded: chain Aa residue 153 GLU Chi-restraints excluded: chain Aa residue 165 MET Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain Ao residue 72 ASN Chi-restraints excluded: chain Ao residue 73 HIS Chi-restraints excluded: chain Ao residue 146 TRP Chi-restraints excluded: chain Ao residue 188 VAL Chi-restraints excluded: chain Ao residue 201 SER Chi-restraints excluded: chain Ao residue 203 ASP Chi-restraints excluded: chain Ao residue 259 THR Chi-restraints excluded: chain BM residue 13 THR Chi-restraints excluded: chain BM residue 14 THR Chi-restraints excluded: chain BM residue 74 HIS Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain BM residue 150 LEU Chi-restraints excluded: chain BM residue 189 VAL Chi-restraints excluded: chain BM residue 192 LEU Chi-restraints excluded: chain BM residue 299 THR Chi-restraints excluded: chain BM residue 344 VAL Chi-restraints excluded: chain Ar residue 57 VAL Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Ar residue 64 HIS Chi-restraints excluded: chain Ar residue 69 CYS Chi-restraints excluded: chain Ar residue 73 ASP Chi-restraints excluded: chain Aj residue 112 THR Chi-restraints excluded: chain Aj residue 280 VAL Chi-restraints excluded: chain Aj residue 336 LEU Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 362 LEU Chi-restraints excluded: chain Aj residue 410 THR Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain Aj residue 424 ASN Chi-restraints excluded: chain Aj residue 453 ILE Chi-restraints excluded: chain Aj residue 463 VAL Chi-restraints excluded: chain BH residue 45 VAL Chi-restraints excluded: chain BH residue 79 THR Chi-restraints excluded: chain BH residue 104 VAL Chi-restraints excluded: chain BH residue 180 CYS Chi-restraints excluded: chain BH residue 184 VAL Chi-restraints excluded: chain BH residue 224 LEU Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Am residue 19 HIS Chi-restraints excluded: chain Am residue 67 THR Chi-restraints excluded: chain Am residue 83 GLU Chi-restraints excluded: chain Am residue 185 MET Chi-restraints excluded: chain Am residue 252 MET Chi-restraints excluded: chain Am residue 255 ASP Chi-restraints excluded: chain Am residue 296 THR Chi-restraints excluded: chain Am residue 325 PHE Chi-restraints excluded: chain Aq residue 2 LEU Chi-restraints excluded: chain Aq residue 50 VAL Chi-restraints excluded: chain Aq residue 61 GLN Chi-restraints excluded: chain Aq residue 91 THR Chi-restraints excluded: chain Aq residue 133 ILE Chi-restraints excluded: chain Aq residue 219 ILE Chi-restraints excluded: chain Aq residue 221 THR Chi-restraints excluded: chain Aq residue 280 LEU Chi-restraints excluded: chain Aq residue 286 MET Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain BE residue 45 VAL Chi-restraints excluded: chain BE residue 46 SER Chi-restraints excluded: chain BE residue 51 VAL Chi-restraints excluded: chain BE residue 57 THR Chi-restraints excluded: chain BE residue 109 VAL Chi-restraints excluded: chain Ak residue 27 LEU Chi-restraints excluded: chain Ak residue 55 ASP Chi-restraints excluded: chain Ak residue 65 VAL Chi-restraints excluded: chain Ak residue 71 ASN Chi-restraints excluded: chain Ak residue 89 VAL Chi-restraints excluded: chain Ak residue 98 SER Chi-restraints excluded: chain Ak residue 177 VAL Chi-restraints excluded: chain Ak residue 222 VAL Chi-restraints excluded: chain Ak residue 245 VAL Chi-restraints excluded: chain BP residue -11 GLU Chi-restraints excluded: chain BP residue -4 THR Chi-restraints excluded: chain BP residue 0 TRP Chi-restraints excluded: chain BP residue 8 ASP Chi-restraints excluded: chain BP residue 21 ASP Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 74 GLU Chi-restraints excluded: chain BP residue 86 LEU Chi-restraints excluded: chain BP residue 142 ASP Chi-restraints excluded: chain BP residue 184 LYS Chi-restraints excluded: chain Ad residue 33 HIS Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain Ad residue 69 LEU Chi-restraints excluded: chain Ad residue 151 VAL Chi-restraints excluded: chain Ad residue 200 LEU Chi-restraints excluded: chain Ad residue 218 VAL Chi-restraints excluded: chain Ad residue 236 LEU Chi-restraints excluded: chain BF residue 33 ASP Chi-restraints excluded: chain Av residue 39 THR Chi-restraints excluded: chain Av residue 42 THR Chi-restraints excluded: chain Av residue 55 HIS Chi-restraints excluded: chain Av residue 69 VAL Chi-restraints excluded: chain Av residue 71 ASP Chi-restraints excluded: chain Av residue 90 ILE Chi-restraints excluded: chain Av residue 98 VAL Chi-restraints excluded: chain Av residue 140 VAL Chi-restraints excluded: chain Af residue 79 SER Chi-restraints excluded: chain Af residue 87 LEU Chi-restraints excluded: chain Af residue 94 VAL Chi-restraints excluded: chain Af residue 116 VAL Chi-restraints excluded: chain Af residue 141 SER Chi-restraints excluded: chain Af residue 145 VAL Chi-restraints excluded: chain As residue 56 ASP Chi-restraints excluded: chain As residue 74 THR Chi-restraints excluded: chain As residue 84 THR Chi-restraints excluded: chain As residue 85 HIS Chi-restraints excluded: chain As residue 105 ASP Chi-restraints excluded: chain As residue 119 LEU Chi-restraints excluded: chain Ae residue 13 LEU Chi-restraints excluded: chain Ae residue 25 LEU Chi-restraints excluded: chain Ae residue 42 VAL Chi-restraints excluded: chain Ae residue 182 THR Chi-restraints excluded: chain Ae residue 250 VAL Chi-restraints excluded: chain Ae residue 254 ASP Chi-restraints excluded: chain Ae residue 255 LEU Chi-restraints excluded: chain Ac residue 31 THR Chi-restraints excluded: chain Ac residue 75 LEU Chi-restraints excluded: chain Ac residue 103 ASP Chi-restraints excluded: chain Ac residue 105 LEU Chi-restraints excluded: chain Ac residue 135 THR Chi-restraints excluded: chain Ac residue 183 ILE Chi-restraints excluded: chain Ac residue 222 THR Chi-restraints excluded: chain Ac residue 283 ILE Chi-restraints excluded: chain Ah residue 79 THR Chi-restraints excluded: chain Ah residue 81 LEU Chi-restraints excluded: chain Ah residue 112 TYR Chi-restraints excluded: chain Ah residue 122 ILE Chi-restraints excluded: chain Ah residue 135 LEU Chi-restraints excluded: chain Ah residue 165 TYR Chi-restraints excluded: chain Ah residue 260 THR Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 297 HIS Chi-restraints excluded: chain Ah residue 361 GLU Chi-restraints excluded: chain Ah residue 378 ILE Chi-restraints excluded: chain Ah residue 443 LEU Chi-restraints excluded: chain Ah residue 498 ARG Chi-restraints excluded: chain BD residue 59 VAL Chi-restraints excluded: chain BD residue 69 VAL Chi-restraints excluded: chain BD residue 97 LEU Chi-restraints excluded: chain Ay residue 36 ILE Chi-restraints excluded: chain Ay residue 51 TRP Chi-restraints excluded: chain Ay residue 62 CYS Chi-restraints excluded: chain Ay residue 129 LEU Chi-restraints excluded: chain Ay residue 153 CYS Chi-restraints excluded: chain Ay residue 158 GLN Chi-restraints excluded: chain Ay residue 173 LYS Chi-restraints excluded: chain Ag residue 48 TYR Chi-restraints excluded: chain Ag residue 147 ARG Chi-restraints excluded: chain Ag residue 151 ASP Chi-restraints excluded: chain Ag residue 165 ILE Chi-restraints excluded: chain Ag residue 235 THR Chi-restraints excluded: chain Ax residue 82 SER Chi-restraints excluded: chain Ax residue 90 THR Chi-restraints excluded: chain Ax residue 94 ASP Chi-restraints excluded: chain Ax residue 117 ILE Chi-restraints excluded: chain Ax residue 133 THR Chi-restraints excluded: chain Ax residue 208 MET Chi-restraints excluded: chain BL residue 71 VAL Chi-restraints excluded: chain BL residue 96 ASN Chi-restraints excluded: chain BL residue 129 LEU Chi-restraints excluded: chain BL residue 134 ARG Chi-restraints excluded: chain BL residue 152 GLN Chi-restraints excluded: chain BL residue 159 LEU Chi-restraints excluded: chain BL residue 177 TYR Chi-restraints excluded: chain BL residue 242 THR Chi-restraints excluded: chain BL residue 263 GLU Chi-restraints excluded: chain BL residue 268 ASP Chi-restraints excluded: chain BL residue 311 VAL Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BO residue 40 LYS Chi-restraints excluded: chain BO residue 68 CYS Chi-restraints excluded: chain BO residue 105 ARG Chi-restraints excluded: chain BO residue 125 ILE Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BO residue 145 THR Chi-restraints excluded: chain BO residue 151 THR Chi-restraints excluded: chain BO residue 160 VAL Chi-restraints excluded: chain BO residue 175 ASN Chi-restraints excluded: chain BG residue 1280 LEU Chi-restraints excluded: chain BG residue 1282 THR Chi-restraints excluded: chain BG residue 1284 THR Chi-restraints excluded: chain BG residue 1340 GLU Chi-restraints excluded: chain BG residue 1343 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 1267 optimal weight: 10.0000 chunk 864 optimal weight: 5.9990 chunk 22 optimal weight: 7.9990 chunk 1133 optimal weight: 8.9990 chunk 628 optimal weight: 2.9990 chunk 1299 optimal weight: 0.6980 chunk 1052 optimal weight: 4.9990 chunk 1 optimal weight: 0.9990 chunk 777 optimal weight: 3.9990 chunk 1366 optimal weight: 10.0000 chunk 384 optimal weight: 8.9990 overall best weight: 2.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 373 GLN ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 355 GLN ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 39 GLN D 62 GLN E 70 GLN E 273 HIS F 21 GLN F 51 HIS ** G 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 63 GLN H 108 ASN ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 HIS K 46 GLN ** K 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 128 GLN ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 172 ASN O 212 HIS ** P 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 142 HIS Q 119 GLN Q 164 GLN ** S 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 38 GLN ** V 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 347 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BI 173 GLN Az 19 GLN Az 39 ASN ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 90 GLN ** Ab 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ai 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 171 GLN Ap 17 HIS ** Ap 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aa 194 ASN ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 248 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 114 GLN ** Ar 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 136 ASN ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 220 ASN ** Av 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Af 86 GLN As 85 HIS ** Ae 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 405 HIS BD 43 ASN BD 45 HIS BD 48 GLN Ay 158 GLN ** Ag 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ax 183 HIS BO 71 ASN ** BO 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG1274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG1336 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7764 moved from start: 0.2972 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 149607 Z= 0.239 Angle : 0.707 13.156 207965 Z= 0.360 Chirality : 0.044 0.500 23014 Planarity : 0.005 0.153 23123 Dihedral : 20.527 178.963 32858 Min Nonbonded Distance : 1.969 Molprobity Statistics. All-atom Clashscore : 18.65 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.11 % Favored : 89.71 % Rotamer: Outliers : 5.05 % Allowed : 21.58 % Favored : 73.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.41 % Twisted General : 0.15 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.80 (0.07), residues: 14352 helix: -1.65 (0.07), residues: 4793 sheet: -2.21 (0.14), residues: 1095 loop : -1.96 (0.07), residues: 8464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRPBL 141 HIS 0.019 0.001 HISAp 17 PHE 0.035 0.002 PHEBL 116 TYR 0.045 0.002 TYRAr 19 ARG 0.013 0.000 ARG U 100 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3080 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 633 poor density : 2447 time to evaluate : 10.925 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: A 37 CYS cc_start: 0.8108 (OUTLIER) cc_final: 0.7778 (t) REVERT: A 169 ARG cc_start: 0.7308 (ttt-90) cc_final: 0.6889 (ttm170) REVERT: A 282 LYS cc_start: 0.8630 (mtmt) cc_final: 0.7975 (mttp) REVERT: A 364 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.7977 (mt) REVERT: B 2 TYR cc_start: 0.7360 (t80) cc_final: 0.7160 (t80) REVERT: B 161 MET cc_start: -0.1430 (ttt) cc_final: -0.3271 (mtm) REVERT: D 123 ARG cc_start: 0.3559 (mtt90) cc_final: 0.3037 (ttt180) REVERT: D 131 MET cc_start: 0.2892 (ttp) cc_final: 0.2569 (ttp) REVERT: E 70 GLN cc_start: 0.7354 (OUTLIER) cc_final: 0.6630 (tt0) REVERT: E 317 LYS cc_start: 0.7302 (mmtm) cc_final: 0.7014 (mttp) REVERT: F 113 ARG cc_start: 0.5260 (OUTLIER) cc_final: 0.4124 (mmp80) REVERT: G 144 GLU cc_start: 0.7357 (tp30) cc_final: 0.6816 (tp30) REVERT: G 145 ARG cc_start: 0.7819 (OUTLIER) cc_final: 0.7013 (ttm170) REVERT: G 150 ARG cc_start: 0.8672 (OUTLIER) cc_final: 0.8359 (tpt-90) REVERT: I 16 MET cc_start: 0.7629 (tpp) cc_final: 0.7328 (tpp) REVERT: J 21 PHE cc_start: 0.8805 (OUTLIER) cc_final: 0.8166 (t80) REVERT: J 27 SER cc_start: 0.9166 (m) cc_final: 0.8582 (p) REVERT: J 122 PHE cc_start: 0.8021 (t80) cc_final: 0.7135 (m-10) REVERT: J 137 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8247 (mm) REVERT: K 11 TYR cc_start: 0.8610 (t80) cc_final: 0.8261 (t80) REVERT: K 16 GLU cc_start: 0.7947 (mp0) cc_final: 0.7528 (mp0) REVERT: K 25 ARG cc_start: 0.6426 (mtt90) cc_final: 0.6072 (mtt90) REVERT: L 52 GLN cc_start: 0.7862 (mm-40) cc_final: 0.6853 (mm-40) REVERT: M 137 LYS cc_start: 0.7896 (mtmm) cc_final: 0.7520 (mtmm) REVERT: N 148 ASP cc_start: 0.7793 (t0) cc_final: 0.7193 (t0) REVERT: O 38 LYS cc_start: 0.8671 (ttpp) cc_final: 0.8394 (ptmm) REVERT: O 52 ASN cc_start: 0.7956 (p0) cc_final: 0.7650 (p0) REVERT: O 273 MET cc_start: 0.8145 (OUTLIER) cc_final: 0.7662 (ttm) REVERT: P 26 ARG cc_start: 0.8012 (mtp85) cc_final: 0.7636 (ttm170) REVERT: P 28 LYS cc_start: 0.8942 (mmtt) cc_final: 0.8653 (mmtt) REVERT: P 73 ASP cc_start: 0.8369 (OUTLIER) cc_final: 0.7840 (t70) REVERT: P 162 PHE cc_start: 0.8481 (m-80) cc_final: 0.8181 (m-80) REVERT: Q 32 ASN cc_start: 0.8306 (m110) cc_final: 0.7906 (m110) REVERT: Q 84 GLU cc_start: 0.7666 (pp20) cc_final: 0.7356 (pp20) REVERT: Q 98 GLN cc_start: 0.8919 (pt0) cc_final: 0.8718 (pt0) REVERT: Q 156 ILE cc_start: 0.9273 (tp) cc_final: 0.8879 (tp) REVERT: S 316 ASP cc_start: 0.6759 (p0) cc_final: 0.6372 (p0) REVERT: S 352 MET cc_start: 0.8119 (OUTLIER) cc_final: 0.7874 (mmm) REVERT: S 389 GLN cc_start: 0.7451 (mt0) cc_final: 0.7128 (tm-30) REVERT: U 59 GLU cc_start: 0.8272 (mp0) cc_final: 0.8012 (mp0) REVERT: X 56 LYS cc_start: 0.8280 (mtmt) cc_final: 0.7910 (tmmt) REVERT: Z 48 LYS cc_start: 0.7649 (mmmm) cc_final: 0.7264 (mmmm) REVERT: Z 143 ASN cc_start: 0.7937 (t0) cc_final: 0.7566 (t0) REVERT: Z 156 TYR cc_start: 0.8176 (OUTLIER) cc_final: 0.7579 (p90) REVERT: BA 28 TYR cc_start: 0.5774 (OUTLIER) cc_final: 0.5515 (p90) REVERT: Aw 19 ASN cc_start: 0.7019 (p0) cc_final: 0.6468 (p0) REVERT: Aw 96 ARG cc_start: 0.8496 (mtp180) cc_final: 0.8156 (mtm-85) REVERT: Aw 121 GLU cc_start: 0.6061 (OUTLIER) cc_final: 0.5723 (mt-10) REVERT: Bj 64 TYR cc_start: 0.8020 (t80) cc_final: 0.7578 (t80) REVERT: An 176 GLU cc_start: 0.7087 (pp20) cc_final: 0.6374 (pp20) REVERT: An 289 LEU cc_start: 0.8623 (mt) cc_final: 0.8307 (mt) REVERT: An 304 ASP cc_start: 0.7300 (OUTLIER) cc_final: 0.6999 (m-30) REVERT: Al 268 TYR cc_start: 0.8110 (OUTLIER) cc_final: 0.6819 (m-80) REVERT: BI 238 THR cc_start: 0.8154 (OUTLIER) cc_final: 0.7940 (t) REVERT: Az 120 LYS cc_start: 0.8535 (OUTLIER) cc_final: 0.7924 (tppt) REVERT: At 114 GLN cc_start: 0.8286 (mm-40) cc_final: 0.7861 (mm-40) REVERT: BC 3 ASP cc_start: 0.7998 (m-30) cc_final: 0.7747 (m-30) REVERT: BC 95 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8687 (tt) REVERT: BC 102 MET cc_start: 0.8301 (tmm) cc_final: 0.8011 (ttt) REVERT: BC 113 LYS cc_start: 0.8523 (tttt) cc_final: 0.8118 (ttpt) REVERT: Ab 85 ARG cc_start: 0.8689 (mtp85) cc_final: 0.8279 (mtp180) REVERT: Ai 63 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8726 (mp) REVERT: Ap 160 TYR cc_start: 0.6851 (OUTLIER) cc_final: 0.6017 (m-80) REVERT: Ap 191 ARG cc_start: 0.7806 (OUTLIER) cc_final: 0.7140 (ttm110) REVERT: Aa 46 MET cc_start: 0.6122 (tmt) cc_final: 0.5743 (tmt) REVERT: Aa 153 GLU cc_start: 0.5760 (OUTLIER) cc_final: 0.5414 (pt0) REVERT: Aa 165 MET cc_start: 0.7924 (OUTLIER) cc_final: 0.7538 (mpp) REVERT: Ao 33 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8753 (mt) REVERT: Ao 150 ASP cc_start: 0.7836 (t0) cc_final: 0.7518 (t70) REVERT: Ao 169 ASP cc_start: 0.6999 (t0) cc_final: 0.4225 (t0) REVERT: Ao 202 ARG cc_start: 0.8251 (tpt170) cc_final: 0.7925 (tpp-160) REVERT: Ao 229 GLU cc_start: 0.6967 (mm-30) cc_final: 0.6411 (tp30) REVERT: BM 14 THR cc_start: 0.5729 (OUTLIER) cc_final: 0.5447 (m) REVERT: BM 263 ARG cc_start: 0.3333 (OUTLIER) cc_final: 0.2867 (ptt90) REVERT: BM 371 TRP cc_start: 0.3704 (m100) cc_final: 0.3038 (m-90) REVERT: Ar 22 ILE cc_start: 0.9169 (OUTLIER) cc_final: 0.8732 (tt) REVERT: Ar 64 HIS cc_start: 0.7821 (OUTLIER) cc_final: 0.7260 (m170) REVERT: Ar 193 MET cc_start: 0.8533 (mtm) cc_final: 0.8258 (mtm) REVERT: Aj 346 GLU cc_start: 0.8246 (OUTLIER) cc_final: 0.7965 (mt-10) REVERT: BH 57 GLU cc_start: 0.8100 (tp30) cc_final: 0.7395 (tp30) REVERT: BH 122 LYS cc_start: 0.8010 (mttt) cc_final: 0.7072 (pttt) REVERT: BH 154 ARG cc_start: 0.7341 (mmm160) cc_final: 0.7043 (mmm-85) REVERT: Am 32 LYS cc_start: 0.4893 (tptp) cc_final: 0.4372 (tptm) REVERT: Am 169 GLU cc_start: 0.6886 (OUTLIER) cc_final: 0.6587 (mp0) REVERT: Am 324 ILE cc_start: 0.7250 (OUTLIER) cc_final: 0.7028 (mm) REVERT: Aq 10 TYR cc_start: 0.8451 (m-80) cc_final: 0.8211 (m-10) REVERT: Aq 60 ARG cc_start: 0.7821 (mmm160) cc_final: 0.7316 (ptp-170) REVERT: Aq 314 LYS cc_start: 0.8242 (tppt) cc_final: 0.7556 (tptp) REVERT: Ak 73 MET cc_start: 0.8808 (mmt) cc_final: 0.8430 (mmm) REVERT: Ak 91 TRP cc_start: 0.7210 (t60) cc_final: 0.6595 (t60) REVERT: BP -21 TYR cc_start: 0.8052 (m-80) cc_final: 0.7817 (m-80) REVERT: BP 142 ASP cc_start: 0.8182 (OUTLIER) cc_final: 0.7645 (p0) REVERT: BP 149 ASP cc_start: 0.7585 (p0) cc_final: 0.7351 (p0) REVERT: BP 175 MET cc_start: 0.6772 (ppp) cc_final: 0.6059 (ppp) REVERT: Ad 34 MET cc_start: 0.6158 (tpt) cc_final: 0.5563 (tpt) REVERT: Ad 171 TYR cc_start: 0.8924 (m-80) cc_final: 0.8590 (m-80) REVERT: Ad 190 GLU cc_start: 0.7147 (mm-30) cc_final: 0.6887 (mm-30) REVERT: Ad 222 ASN cc_start: 0.8338 (p0) cc_final: 0.8071 (p0) REVERT: Af 129 GLU cc_start: 0.8194 (tm-30) cc_final: 0.7895 (tt0) REVERT: As 89 LYS cc_start: 0.8727 (mmtm) cc_final: 0.7321 (mmtp) REVERT: As 105 ASP cc_start: 0.7317 (OUTLIER) cc_final: 0.7009 (t0) REVERT: Ac 127 MET cc_start: 0.8471 (mmm) cc_final: 0.8204 (tpt) REVERT: Ah 123 TRP cc_start: 0.8638 (m100) cc_final: 0.8288 (m100) REVERT: Ah 297 HIS cc_start: 0.6478 (OUTLIER) cc_final: 0.5288 (m-70) REVERT: Ah 385 GLN cc_start: 0.7585 (OUTLIER) cc_final: 0.7184 (mt0) REVERT: Ah 468 LEU cc_start: 0.8543 (mt) cc_final: 0.8176 (mt) REVERT: BD 57 MET cc_start: 0.8124 (mpp) cc_final: 0.7897 (mpp) REVERT: Ay 51 TRP cc_start: 0.8672 (OUTLIER) cc_final: 0.7527 (m-10) REVERT: Ay 173 LYS cc_start: 0.8002 (OUTLIER) cc_final: 0.7673 (pttp) REVERT: Ag 22 THR cc_start: 0.9230 (m) cc_final: 0.8881 (p) REVERT: Ag 55 LYS cc_start: 0.9065 (ptpt) cc_final: 0.8460 (ptpp) REVERT: Ag 59 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7905 (pt0) REVERT: Ag 151 ASP cc_start: 0.8029 (OUTLIER) cc_final: 0.7550 (t0) REVERT: Ag 197 HIS cc_start: 0.6907 (m90) cc_final: 0.6685 (m90) REVERT: BL 129 LEU cc_start: 0.7835 (OUTLIER) cc_final: 0.7628 (mt) REVERT: BL 172 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9257 (pp) REVERT: BL 177 TYR cc_start: 0.8621 (OUTLIER) cc_final: 0.8185 (m-80) REVERT: BL 191 GLN cc_start: 0.7952 (mt0) cc_final: 0.7693 (mt0) REVERT: BO 105 ARG cc_start: 0.4367 (OUTLIER) cc_final: 0.4113 (ptt-90) REVERT: BO 150 ASN cc_start: 0.8138 (OUTLIER) cc_final: 0.7631 (p0) REVERT: BO 185 LEU cc_start: 0.5630 (OUTLIER) cc_final: 0.5424 (mt) REVERT: BG 1310 TYR cc_start: 0.7480 (m-80) cc_final: 0.7114 (m-80) REVERT: BG 1340 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.6938 (tt0) outliers start: 633 outliers final: 434 residues processed: 2849 average time/residue: 1.2288 time to fit residues: 6063.8834 Evaluate side-chains 2777 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 481 poor density : 2296 time to evaluate : 10.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 CYS Chi-restraints excluded: chain A residue 46 ASP Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 275 CYS Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain B residue 4 SER Chi-restraints excluded: chain B residue 11 ASP Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 119 GLU Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 340 MET Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 44 ASP Chi-restraints excluded: chain C residue 66 GLU Chi-restraints excluded: chain C residue 111 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 121 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 174 ILE Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain D residue 28 ASP Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 87 TYR Chi-restraints excluded: chain D residue 100 ASP Chi-restraints excluded: chain E residue 41 VAL Chi-restraints excluded: chain E residue 70 GLN Chi-restraints excluded: chain E residue 146 CYS Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 263 ASN Chi-restraints excluded: chain F residue 47 MET Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain F residue 113 ARG Chi-restraints excluded: chain F residue 117 THR Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 90 ILE Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 152 MET Chi-restraints excluded: chain G residue 153 LEU Chi-restraints excluded: chain G residue 209 ARG Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain G residue 255 VAL Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain H residue 37 PHE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 161 VAL Chi-restraints excluded: chain I residue 24 PHE Chi-restraints excluded: chain I residue 40 THR Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 130 ASP Chi-restraints excluded: chain I residue 137 ARG Chi-restraints excluded: chain J residue 4 THR Chi-restraints excluded: chain J residue 21 PHE Chi-restraints excluded: chain J residue 46 TRP Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 103 TRP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 71 HIS Chi-restraints excluded: chain K residue 114 CYS Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain L residue 8 THR Chi-restraints excluded: chain L residue 45 LEU Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 169 VAL Chi-restraints excluded: chain M residue 73 THR Chi-restraints excluded: chain M residue 105 VAL Chi-restraints excluded: chain M residue 143 TRP Chi-restraints excluded: chain M residue 148 ILE Chi-restraints excluded: chain N residue 57 ILE Chi-restraints excluded: chain N residue 83 ASP Chi-restraints excluded: chain N residue 99 SER Chi-restraints excluded: chain N residue 108 LYS Chi-restraints excluded: chain N residue 143 SER Chi-restraints excluded: chain N residue 164 THR Chi-restraints excluded: chain N residue 173 ASP Chi-restraints excluded: chain N residue 212 ILE Chi-restraints excluded: chain N residue 217 ASP Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 30 TYR Chi-restraints excluded: chain O residue 31 ARG Chi-restraints excluded: chain O residue 122 TYR Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 166 ILE Chi-restraints excluded: chain O residue 172 ASN Chi-restraints excluded: chain O residue 188 VAL Chi-restraints excluded: chain O residue 203 VAL Chi-restraints excluded: chain O residue 268 ASP Chi-restraints excluded: chain O residue 273 MET Chi-restraints excluded: chain O residue 310 MET Chi-restraints excluded: chain O residue 316 ASP Chi-restraints excluded: chain O residue 322 THR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 49 GLN Chi-restraints excluded: chain P residue 53 PHE Chi-restraints excluded: chain P residue 59 SER Chi-restraints excluded: chain P residue 60 ARG Chi-restraints excluded: chain P residue 63 GLU Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain P residue 142 HIS Chi-restraints excluded: chain P residue 164 ASP Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 19 THR Chi-restraints excluded: chain Q residue 42 TRP Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 108 ILE Chi-restraints excluded: chain Q residue 114 LEU Chi-restraints excluded: chain Q residue 214 LEU Chi-restraints excluded: chain R residue 145 LEU Chi-restraints excluded: chain R residue 171 VAL Chi-restraints excluded: chain R residue 284 LYS Chi-restraints excluded: chain R residue 295 VAL Chi-restraints excluded: chain R residue 306 THR Chi-restraints excluded: chain R residue 332 VAL Chi-restraints excluded: chain R residue 335 THR Chi-restraints excluded: chain R residue 358 VAL Chi-restraints excluded: chain R residue 375 VAL Chi-restraints excluded: chain R residue 399 VAL Chi-restraints excluded: chain R residue 469 THR Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain S residue 270 SER Chi-restraints excluded: chain S residue 352 MET Chi-restraints excluded: chain S residue 381 GLU Chi-restraints excluded: chain T residue 34 ASN Chi-restraints excluded: chain U residue 26 ILE Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain V residue 38 GLN Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 61 LYS Chi-restraints excluded: chain V residue 95 LEU Chi-restraints excluded: chain V residue 131 ASP Chi-restraints excluded: chain W residue 67 ASP Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 64 HIS Chi-restraints excluded: chain X residue 77 ASP Chi-restraints excluded: chain X residue 87 THR Chi-restraints excluded: chain X residue 124 ASP Chi-restraints excluded: chain X residue 125 HIS Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 224 VAL Chi-restraints excluded: chain X residue 267 ASP Chi-restraints excluded: chain X residue 411 VAL Chi-restraints excluded: chain X residue 445 LEU Chi-restraints excluded: chain X residue 509 VAL Chi-restraints excluded: chain Y residue 52 ASN Chi-restraints excluded: chain Y residue 75 ASP Chi-restraints excluded: chain Y residue 116 VAL Chi-restraints excluded: chain Y residue 131 SER Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 176 ASP Chi-restraints excluded: chain Y residue 202 VAL Chi-restraints excluded: chain Y residue 268 ILE Chi-restraints excluded: chain Z residue 18 VAL Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 58 ASP Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 132 LYS Chi-restraints excluded: chain Z residue 138 VAL Chi-restraints excluded: chain Z residue 149 ASP Chi-restraints excluded: chain Z residue 156 TYR Chi-restraints excluded: chain BA residue 16 ASN Chi-restraints excluded: chain BA residue 28 TYR Chi-restraints excluded: chain BA residue 68 VAL Chi-restraints excluded: chain BA residue 141 VAL Chi-restraints excluded: chain BB residue 38 LEU Chi-restraints excluded: chain BB residue 64 ASN Chi-restraints excluded: chain BB residue 70 ASN Chi-restraints excluded: chain BB residue 71 ASP Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 48 LEU Chi-restraints excluded: chain Aw residue 61 CYS Chi-restraints excluded: chain Aw residue 109 GLU Chi-restraints excluded: chain Aw residue 121 GLU Chi-restraints excluded: chain Aw residue 122 ASP Chi-restraints excluded: chain Aw residue 180 VAL Chi-restraints excluded: chain Aw residue 182 THR Chi-restraints excluded: chain Bj residue 27 SER Chi-restraints excluded: chain Bj residue 39 VAL Chi-restraints excluded: chain Bj residue 82 LEU Chi-restraints excluded: chain Bj residue 104 MET Chi-restraints excluded: chain Bj residue 166 VAL Chi-restraints excluded: chain An residue 62 GLU Chi-restraints excluded: chain An residue 88 VAL Chi-restraints excluded: chain An residue 106 TRP Chi-restraints excluded: chain An residue 169 PHE Chi-restraints excluded: chain An residue 287 THR Chi-restraints excluded: chain An residue 304 ASP Chi-restraints excluded: chain Al residue 40 ASP Chi-restraints excluded: chain Al residue 106 VAL Chi-restraints excluded: chain Al residue 164 HIS Chi-restraints excluded: chain Al residue 208 GLU Chi-restraints excluded: chain Al residue 254 ASP Chi-restraints excluded: chain Al residue 255 THR Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 274 VAL Chi-restraints excluded: chain Al residue 287 TRP Chi-restraints excluded: chain Al residue 293 ASN Chi-restraints excluded: chain BI residue 84 MET Chi-restraints excluded: chain BI residue 154 VAL Chi-restraints excluded: chain BI residue 160 VAL Chi-restraints excluded: chain BI residue 166 VAL Chi-restraints excluded: chain BI residue 173 GLN Chi-restraints excluded: chain BI residue 200 THR Chi-restraints excluded: chain BI residue 226 THR Chi-restraints excluded: chain BI residue 238 THR Chi-restraints excluded: chain BI residue 263 CYS Chi-restraints excluded: chain Az residue 60 HIS Chi-restraints excluded: chain Az residue 86 ILE Chi-restraints excluded: chain Az residue 117 MET Chi-restraints excluded: chain Az residue 120 LYS Chi-restraints excluded: chain At residue 29 ASP Chi-restraints excluded: chain At residue 41 THR Chi-restraints excluded: chain At residue 70 MET Chi-restraints excluded: chain At residue 72 LEU Chi-restraints excluded: chain At residue 89 ILE Chi-restraints excluded: chain At residue 92 ASP Chi-restraints excluded: chain BC residue 24 THR Chi-restraints excluded: chain BC residue 67 ASN Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain BC residue 95 LEU Chi-restraints excluded: chain BC residue 124 GLU Chi-restraints excluded: chain BC residue 132 ILE Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ab residue 112 THR Chi-restraints excluded: chain Ab residue 192 THR Chi-restraints excluded: chain Ab residue 225 VAL Chi-restraints excluded: chain Ab residue 248 GLU Chi-restraints excluded: chain Ai residue 31 MET Chi-restraints excluded: chain Ai residue 63 LEU Chi-restraints excluded: chain Ai residue 73 VAL Chi-restraints excluded: chain Ai residue 83 THR Chi-restraints excluded: chain Ai residue 108 ASP Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ai residue 175 TYR Chi-restraints excluded: chain Ai residue 194 MET Chi-restraints excluded: chain Ai residue 240 THR Chi-restraints excluded: chain Ai residue 390 THR Chi-restraints excluded: chain Ai residue 436 VAL Chi-restraints excluded: chain Ai residue 453 GLU Chi-restraints excluded: chain Ai residue 469 ASP Chi-restraints excluded: chain Ai residue 478 THR Chi-restraints excluded: chain Ap residue 70 ASN Chi-restraints excluded: chain Ap residue 88 ILE Chi-restraints excluded: chain Ap residue 109 VAL Chi-restraints excluded: chain Ap residue 125 THR Chi-restraints excluded: chain Ap residue 160 TYR Chi-restraints excluded: chain Ap residue 191 ARG Chi-restraints excluded: chain Ap residue 199 ASP Chi-restraints excluded: chain Ap residue 210 VAL Chi-restraints excluded: chain Au residue 25 ASN Chi-restraints excluded: chain Au residue 39 ASN Chi-restraints excluded: chain Au residue 61 PHE Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 95 ILE Chi-restraints excluded: chain Au residue 126 LYS Chi-restraints excluded: chain Au residue 140 LEU Chi-restraints excluded: chain Au residue 169 VAL Chi-restraints excluded: chain Aa residue 23 ASN Chi-restraints excluded: chain Aa residue 33 ASN Chi-restraints excluded: chain Aa residue 133 THR Chi-restraints excluded: chain Aa residue 146 ILE Chi-restraints excluded: chain Aa residue 153 GLU Chi-restraints excluded: chain Aa residue 157 LEU Chi-restraints excluded: chain Aa residue 165 MET Chi-restraints excluded: chain Aa residue 194 ASN Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain Ao residue 72 ASN Chi-restraints excluded: chain Ao residue 73 HIS Chi-restraints excluded: chain Ao residue 115 TYR Chi-restraints excluded: chain Ao residue 146 TRP Chi-restraints excluded: chain Ao residue 188 VAL Chi-restraints excluded: chain Ao residue 201 SER Chi-restraints excluded: chain Ao residue 203 ASP Chi-restraints excluded: chain BM residue 13 THR Chi-restraints excluded: chain BM residue 14 THR Chi-restraints excluded: chain BM residue 74 HIS Chi-restraints excluded: chain BM residue 104 ASP Chi-restraints excluded: chain BM residue 109 THR Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain BM residue 150 LEU Chi-restraints excluded: chain BM residue 189 VAL Chi-restraints excluded: chain BM residue 192 LEU Chi-restraints excluded: chain BM residue 263 ARG Chi-restraints excluded: chain BM residue 366 VAL Chi-restraints excluded: chain Ar residue 22 ILE Chi-restraints excluded: chain Ar residue 57 VAL Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Ar residue 64 HIS Chi-restraints excluded: chain Ar residue 69 CYS Chi-restraints excluded: chain Ar residue 73 ASP Chi-restraints excluded: chain Ar residue 109 LEU Chi-restraints excluded: chain Ar residue 186 ASN Chi-restraints excluded: chain Ar residue 191 VAL Chi-restraints excluded: chain Aj residue 107 ILE Chi-restraints excluded: chain Aj residue 112 THR Chi-restraints excluded: chain Aj residue 259 THR Chi-restraints excluded: chain Aj residue 280 VAL Chi-restraints excluded: chain Aj residue 336 LEU Chi-restraints excluded: chain Aj residue 346 GLU Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 362 LEU Chi-restraints excluded: chain Aj residue 410 THR Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain Aj residue 424 ASN Chi-restraints excluded: chain Aj residue 453 ILE Chi-restraints excluded: chain Aj residue 459 VAL Chi-restraints excluded: chain Aj residue 463 VAL Chi-restraints excluded: chain BH residue 45 VAL Chi-restraints excluded: chain BH residue 167 GLU Chi-restraints excluded: chain BH residue 180 CYS Chi-restraints excluded: chain BH residue 184 VAL Chi-restraints excluded: chain BH residue 224 LEU Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Am residue 19 HIS Chi-restraints excluded: chain Am residue 67 THR Chi-restraints excluded: chain Am residue 83 GLU Chi-restraints excluded: chain Am residue 169 GLU Chi-restraints excluded: chain Am residue 285 HIS Chi-restraints excluded: chain Am residue 296 THR Chi-restraints excluded: chain Am residue 324 ILE Chi-restraints excluded: chain Am residue 325 PHE Chi-restraints excluded: chain Aq residue 2 LEU Chi-restraints excluded: chain Aq residue 17 THR Chi-restraints excluded: chain Aq residue 40 LEU Chi-restraints excluded: chain Aq residue 50 VAL Chi-restraints excluded: chain Aq residue 133 ILE Chi-restraints excluded: chain Aq residue 221 THR Chi-restraints excluded: chain Aq residue 224 VAL Chi-restraints excluded: chain Aq residue 280 LEU Chi-restraints excluded: chain Aq residue 328 GLN Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain BE residue 45 VAL Chi-restraints excluded: chain BE residue 46 SER Chi-restraints excluded: chain BE residue 51 VAL Chi-restraints excluded: chain BE residue 57 THR Chi-restraints excluded: chain BE residue 109 VAL Chi-restraints excluded: chain Ak residue 27 LEU Chi-restraints excluded: chain Ak residue 55 ASP Chi-restraints excluded: chain Ak residue 71 ASN Chi-restraints excluded: chain Ak residue 95 LEU Chi-restraints excluded: chain Ak residue 98 SER Chi-restraints excluded: chain Ak residue 177 VAL Chi-restraints excluded: chain Ak residue 222 VAL Chi-restraints excluded: chain BP residue -11 GLU Chi-restraints excluded: chain BP residue -4 THR Chi-restraints excluded: chain BP residue 0 TRP Chi-restraints excluded: chain BP residue 21 ASP Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 86 LEU Chi-restraints excluded: chain BP residue 142 ASP Chi-restraints excluded: chain BP residue 184 LYS Chi-restraints excluded: chain Ad residue 33 HIS Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain Ad residue 125 ASP Chi-restraints excluded: chain Ad residue 200 LEU Chi-restraints excluded: chain Ad residue 206 THR Chi-restraints excluded: chain Ad residue 218 VAL Chi-restraints excluded: chain Ad residue 220 ASN Chi-restraints excluded: chain Ad residue 223 LEU Chi-restraints excluded: chain Ad residue 236 LEU Chi-restraints excluded: chain BF residue 33 ASP Chi-restraints excluded: chain BF residue 103 HIS Chi-restraints excluded: chain Av residue 39 THR Chi-restraints excluded: chain Av residue 42 THR Chi-restraints excluded: chain Av residue 55 HIS Chi-restraints excluded: chain Av residue 69 VAL Chi-restraints excluded: chain Av residue 71 ASP Chi-restraints excluded: chain Av residue 90 ILE Chi-restraints excluded: chain Av residue 131 THR Chi-restraints excluded: chain Af residue 79 SER Chi-restraints excluded: chain Af residue 116 VAL Chi-restraints excluded: chain Af residue 141 SER Chi-restraints excluded: chain Af residue 145 VAL Chi-restraints excluded: chain As residue 56 ASP Chi-restraints excluded: chain As residue 74 THR Chi-restraints excluded: chain As residue 85 HIS Chi-restraints excluded: chain As residue 105 ASP Chi-restraints excluded: chain Ae residue 13 LEU Chi-restraints excluded: chain Ae residue 25 LEU Chi-restraints excluded: chain Ae residue 182 THR Chi-restraints excluded: chain Ae residue 250 VAL Chi-restraints excluded: chain Ae residue 254 ASP Chi-restraints excluded: chain Ae residue 255 LEU Chi-restraints excluded: chain Ac residue 26 HIS Chi-restraints excluded: chain Ac residue 31 THR Chi-restraints excluded: chain Ac residue 75 LEU Chi-restraints excluded: chain Ac residue 103 ASP Chi-restraints excluded: chain Ac residue 105 LEU Chi-restraints excluded: chain Ac residue 135 THR Chi-restraints excluded: chain Ac residue 183 ILE Chi-restraints excluded: chain Ac residue 188 ARG Chi-restraints excluded: chain Ah residue 79 THR Chi-restraints excluded: chain Ah residue 81 LEU Chi-restraints excluded: chain Ah residue 112 TYR Chi-restraints excluded: chain Ah residue 122 ILE Chi-restraints excluded: chain Ah residue 135 LEU Chi-restraints excluded: chain Ah residue 165 TYR Chi-restraints excluded: chain Ah residue 260 THR Chi-restraints excluded: chain Ah residue 264 VAL Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 297 HIS Chi-restraints excluded: chain Ah residue 312 VAL Chi-restraints excluded: chain Ah residue 385 GLN Chi-restraints excluded: chain Ah residue 462 HIS Chi-restraints excluded: chain Ah residue 498 ARG Chi-restraints excluded: chain BD residue 34 LEU Chi-restraints excluded: chain BD residue 58 VAL Chi-restraints excluded: chain BD residue 59 VAL Chi-restraints excluded: chain BD residue 69 VAL Chi-restraints excluded: chain Ay residue 51 TRP Chi-restraints excluded: chain Ay residue 62 CYS Chi-restraints excluded: chain Ay residue 153 CYS Chi-restraints excluded: chain Ay residue 158 GLN Chi-restraints excluded: chain Ay residue 160 VAL Chi-restraints excluded: chain Ay residue 173 LYS Chi-restraints excluded: chain Ag residue 48 TYR Chi-restraints excluded: chain Ag residue 58 LEU Chi-restraints excluded: chain Ag residue 59 GLU Chi-restraints excluded: chain Ag residue 67 THR Chi-restraints excluded: chain Ag residue 147 ARG Chi-restraints excluded: chain Ag residue 151 ASP Chi-restraints excluded: chain Ag residue 165 ILE Chi-restraints excluded: chain Ag residue 231 LEU Chi-restraints excluded: chain Ag residue 235 THR Chi-restraints excluded: chain Ax residue 73 THR Chi-restraints excluded: chain Ax residue 90 THR Chi-restraints excluded: chain Ax residue 94 ASP Chi-restraints excluded: chain Ax residue 133 THR Chi-restraints excluded: chain Ax residue 208 MET Chi-restraints excluded: chain BL residue 71 VAL Chi-restraints excluded: chain BL residue 96 ASN Chi-restraints excluded: chain BL residue 115 TYR Chi-restraints excluded: chain BL residue 122 THR Chi-restraints excluded: chain BL residue 129 LEU Chi-restraints excluded: chain BL residue 152 GLN Chi-restraints excluded: chain BL residue 159 LEU Chi-restraints excluded: chain BL residue 162 VAL Chi-restraints excluded: chain BL residue 172 LEU Chi-restraints excluded: chain BL residue 177 TYR Chi-restraints excluded: chain BL residue 216 GLU Chi-restraints excluded: chain BL residue 242 THR Chi-restraints excluded: chain BL residue 263 GLU Chi-restraints excluded: chain BL residue 311 VAL Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 340 VAL Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BL residue 365 LEU Chi-restraints excluded: chain BO residue 68 CYS Chi-restraints excluded: chain BO residue 105 ARG Chi-restraints excluded: chain BO residue 125 ILE Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BO residue 150 ASN Chi-restraints excluded: chain BO residue 151 THR Chi-restraints excluded: chain BO residue 160 VAL Chi-restraints excluded: chain BO residue 175 ASN Chi-restraints excluded: chain BO residue 185 LEU Chi-restraints excluded: chain BO residue 190 VAL Chi-restraints excluded: chain BG residue 1280 LEU Chi-restraints excluded: chain BG residue 1282 THR Chi-restraints excluded: chain BG residue 1284 THR Chi-restraints excluded: chain BG residue 1340 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 512 optimal weight: 4.9990 chunk 1370 optimal weight: 7.9990 chunk 300 optimal weight: 9.9990 chunk 893 optimal weight: 4.9990 chunk 375 optimal weight: 9.9990 chunk 1523 optimal weight: 10.0000 chunk 1265 optimal weight: 0.7980 chunk 705 optimal weight: 9.9990 chunk 126 optimal weight: 7.9990 chunk 504 optimal weight: 9.9990 chunk 800 optimal weight: 20.0000 overall best weight: 5.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 355 GLN ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 70 GLN F 21 GLN G 143 GLN ** G 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 300 GLN ** G 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 108 ASN ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 HIS K 46 GLN K 101 GLN ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 212 HIS ** P 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 142 HIS Q 119 GLN Q 164 GLN ** S 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 384 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** An 24 HIS ** An 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** An 60 ASN ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BI 173 GLN Az 19 GLN Az 39 ASN ** At 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 121 HIS ** Ap 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Au 147 HIS ** Aa 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aa 159 GLN ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 195 GLN ** Ao 248 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 280 ASN ** BM 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 114 GLN ** Ar 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 136 ASN ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 109 HIS ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 165 HIS ** Av 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 405 HIS ** BD 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ag 214 ASN ** Ax 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BO 71 ASN ** BO 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG1274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG1339 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7822 moved from start: 0.2968 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.092 149607 Z= 0.357 Angle : 0.760 19.604 207965 Z= 0.385 Chirality : 0.046 0.471 23014 Planarity : 0.006 0.181 23123 Dihedral : 20.493 179.732 32851 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 20.02 Ramachandran Plot: Outliers : 0.22 % Allowed : 11.24 % Favored : 88.54 % Rotamer: Outliers : 5.57 % Allowed : 22.04 % Favored : 72.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.52 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.75 (0.07), residues: 14352 helix: -1.57 (0.07), residues: 4772 sheet: -2.24 (0.15), residues: 1064 loop : -1.96 (0.07), residues: 8516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRPAm 260 HIS 0.018 0.001 HIS J 79 PHE 0.053 0.002 PHEAq 84 TYR 0.051 0.002 TYRAr 19 ARG 0.009 0.001 ARG N 85 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3028 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 698 poor density : 2330 time to evaluate : 10.808 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: A 169 ARG cc_start: 0.7415 (ttt-90) cc_final: 0.7063 (ttm170) REVERT: A 276 MET cc_start: 0.8459 (OUTLIER) cc_final: 0.8005 (mtp) REVERT: A 282 LYS cc_start: 0.8710 (mtmt) cc_final: 0.8071 (mttp) REVERT: A 364 LEU cc_start: 0.8361 (OUTLIER) cc_final: 0.8003 (mt) REVERT: B 161 MET cc_start: -0.1363 (ttt) cc_final: -0.3233 (mtm) REVERT: D 123 ARG cc_start: 0.3122 (mtt90) cc_final: 0.2819 (ttt180) REVERT: D 132 MET cc_start: 0.5384 (mpp) cc_final: 0.4786 (tmm) REVERT: E 70 GLN cc_start: 0.7466 (OUTLIER) cc_final: 0.6695 (tt0) REVERT: E 317 LYS cc_start: 0.7317 (mmtm) cc_final: 0.7034 (mttp) REVERT: F 65 ASP cc_start: 0.7436 (p0) cc_final: 0.7189 (p0) REVERT: F 113 ARG cc_start: 0.6072 (OUTLIER) cc_final: 0.4723 (mmp80) REVERT: F 167 ASN cc_start: 0.8214 (t0) cc_final: 0.7969 (t0) REVERT: G 96 TYR cc_start: 0.7200 (m-80) cc_final: 0.6920 (m-80) REVERT: G 144 GLU cc_start: 0.7571 (tp30) cc_final: 0.6764 (tp30) REVERT: G 150 ARG cc_start: 0.8706 (OUTLIER) cc_final: 0.8342 (tpt-90) REVERT: H 63 GLN cc_start: 0.8214 (mt0) cc_final: 0.7931 (mt0) REVERT: I 16 MET cc_start: 0.7721 (tpp) cc_final: 0.7412 (tpp) REVERT: J 21 PHE cc_start: 0.8829 (OUTLIER) cc_final: 0.8308 (t80) REVERT: J 27 SER cc_start: 0.9212 (m) cc_final: 0.8966 (t) REVERT: J 122 PHE cc_start: 0.8112 (t80) cc_final: 0.7187 (m-10) REVERT: J 137 LEU cc_start: 0.8620 (OUTLIER) cc_final: 0.8292 (mm) REVERT: K 11 TYR cc_start: 0.8589 (t80) cc_final: 0.8282 (t80) REVERT: K 16 GLU cc_start: 0.7965 (mp0) cc_final: 0.7526 (mp0) REVERT: K 25 ARG cc_start: 0.6523 (OUTLIER) cc_final: 0.5999 (mtt90) REVERT: K 46 GLN cc_start: 0.7353 (mm-40) cc_final: 0.7104 (mm110) REVERT: K 90 MET cc_start: 0.6653 (tpt) cc_final: 0.6052 (ttm) REVERT: L 52 GLN cc_start: 0.7879 (mm-40) cc_final: 0.6897 (mt0) REVERT: M 137 LYS cc_start: 0.7991 (mtmm) cc_final: 0.7638 (mtmm) REVERT: N 148 ASP cc_start: 0.7801 (t0) cc_final: 0.7230 (t0) REVERT: O 52 ASN cc_start: 0.7999 (p0) cc_final: 0.7703 (p0) REVERT: O 273 MET cc_start: 0.8125 (OUTLIER) cc_final: 0.7771 (ttm) REVERT: O 320 ARG cc_start: 0.7773 (mmp-170) cc_final: 0.7415 (mmp-170) REVERT: P 26 ARG cc_start: 0.8045 (mtp85) cc_final: 0.7657 (ttm170) REVERT: P 28 LYS cc_start: 0.8964 (mmtt) cc_final: 0.8680 (mmtt) REVERT: P 73 ASP cc_start: 0.8411 (OUTLIER) cc_final: 0.7897 (t70) REVERT: Q 32 ASN cc_start: 0.8300 (m110) cc_final: 0.7882 (m110) REVERT: Q 84 GLU cc_start: 0.7676 (pp20) cc_final: 0.7356 (pp20) REVERT: Q 156 ILE cc_start: 0.9282 (tp) cc_final: 0.8904 (tp) REVERT: S 316 ASP cc_start: 0.6798 (p0) cc_final: 0.6431 (p0) REVERT: S 317 GLU cc_start: 0.7425 (mt-10) cc_final: 0.7169 (mt-10) REVERT: S 352 MET cc_start: 0.8303 (OUTLIER) cc_final: 0.7865 (mmt) REVERT: S 389 GLN cc_start: 0.7539 (mt0) cc_final: 0.7144 (tm-30) REVERT: U 59 GLU cc_start: 0.8296 (mp0) cc_final: 0.8036 (mp0) REVERT: X 56 LYS cc_start: 0.8212 (mtmt) cc_final: 0.7799 (tmmt) REVERT: X 309 ASP cc_start: 0.7258 (OUTLIER) cc_final: 0.6946 (m-30) REVERT: Y 166 TRP cc_start: 0.5763 (OUTLIER) cc_final: 0.5324 (t-100) REVERT: Z 143 ASN cc_start: 0.8022 (t0) cc_final: 0.7649 (t0) REVERT: Z 156 TYR cc_start: 0.8238 (OUTLIER) cc_final: 0.7540 (p90) REVERT: BA 28 TYR cc_start: 0.5896 (OUTLIER) cc_final: 0.5616 (p90) REVERT: Aw 19 ASN cc_start: 0.7028 (p0) cc_final: 0.6464 (p0) REVERT: Aw 96 ARG cc_start: 0.8539 (mtp180) cc_final: 0.8179 (mtm-85) REVERT: Aw 121 GLU cc_start: 0.6083 (OUTLIER) cc_final: 0.5792 (mt-10) REVERT: An 26 GLN cc_start: 0.8225 (tp40) cc_final: 0.7804 (tp-100) REVERT: An 176 GLU cc_start: 0.7135 (pp20) cc_final: 0.6367 (pp20) REVERT: An 304 ASP cc_start: 0.7369 (OUTLIER) cc_final: 0.7041 (m-30) REVERT: Al 268 TYR cc_start: 0.8204 (OUTLIER) cc_final: 0.7200 (m-80) REVERT: Az 120 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.7997 (tppt) REVERT: At 114 GLN cc_start: 0.8293 (mm-40) cc_final: 0.7887 (mm-40) REVERT: BC 95 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8700 (tt) REVERT: BC 113 LYS cc_start: 0.8569 (tttt) cc_final: 0.8195 (ttpp) REVERT: Ab 85 ARG cc_start: 0.8721 (mtp85) cc_final: 0.8266 (mtp180) REVERT: Ap 160 TYR cc_start: 0.6960 (OUTLIER) cc_final: 0.6046 (m-80) REVERT: Ap 191 ARG cc_start: 0.7809 (OUTLIER) cc_final: 0.7194 (ttm110) REVERT: Aa 153 GLU cc_start: 0.5948 (OUTLIER) cc_final: 0.5575 (pt0) REVERT: Aa 165 MET cc_start: 0.7989 (OUTLIER) cc_final: 0.7608 (mpp) REVERT: Ao 150 ASP cc_start: 0.7920 (t0) cc_final: 0.7633 (t70) REVERT: Ao 202 ARG cc_start: 0.8285 (tpt170) cc_final: 0.7973 (tpp-160) REVERT: Ao 229 GLU cc_start: 0.6909 (mm-30) cc_final: 0.6180 (mm-30) REVERT: BM 14 THR cc_start: 0.5775 (OUTLIER) cc_final: 0.5465 (m) REVERT: BM 129 LEU cc_start: 0.6407 (OUTLIER) cc_final: 0.5947 (mt) REVERT: BM 177 ARG cc_start: 0.4528 (tpt170) cc_final: 0.3532 (tpt-90) REVERT: BM 263 ARG cc_start: 0.3484 (OUTLIER) cc_final: 0.2926 (ptt90) REVERT: BM 272 LYS cc_start: 0.5795 (mptt) cc_final: 0.5578 (mmtt) REVERT: BM 371 TRP cc_start: 0.3591 (m100) cc_final: 0.2910 (m-90) REVERT: Ar 22 ILE cc_start: 0.9166 (OUTLIER) cc_final: 0.8728 (tt) REVERT: Ar 64 HIS cc_start: 0.7808 (OUTLIER) cc_final: 0.7302 (m170) REVERT: Ar 89 ASP cc_start: 0.7587 (m-30) cc_final: 0.7346 (m-30) REVERT: Ar 193 MET cc_start: 0.8586 (mtm) cc_final: 0.8216 (mtm) REVERT: Aj 346 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.7924 (mt-10) REVERT: BH 57 GLU cc_start: 0.8114 (tp30) cc_final: 0.7510 (tp30) REVERT: BH 122 LYS cc_start: 0.8043 (mttt) cc_final: 0.7088 (pttt) REVERT: BH 127 THR cc_start: 0.9150 (OUTLIER) cc_final: 0.8928 (t) REVERT: BH 154 ARG cc_start: 0.7413 (mmm160) cc_final: 0.7102 (mmm-85) REVERT: Am 32 LYS cc_start: 0.5025 (tptp) cc_final: 0.4451 (tptm) REVERT: Aq 10 TYR cc_start: 0.8489 (m-80) cc_final: 0.8235 (m-10) REVERT: Aq 60 ARG cc_start: 0.7884 (mmm160) cc_final: 0.7320 (ptp-170) REVERT: BP -21 TYR cc_start: 0.8084 (m-80) cc_final: 0.7827 (m-80) REVERT: BP 10 TYR cc_start: 0.6456 (p90) cc_final: 0.5843 (p90) REVERT: BP 99 VAL cc_start: 0.6724 (m) cc_final: 0.6401 (p) REVERT: BP 149 ASP cc_start: 0.7643 (p0) cc_final: 0.7357 (p0) REVERT: BP 175 MET cc_start: 0.6974 (ppp) cc_final: 0.6081 (ppp) REVERT: Ad 34 MET cc_start: 0.6331 (tpt) cc_final: 0.5750 (tpt) REVERT: Ad 171 TYR cc_start: 0.8930 (m-80) cc_final: 0.8644 (m-80) REVERT: Ad 190 GLU cc_start: 0.7247 (mm-30) cc_final: 0.6879 (mm-30) REVERT: Ad 222 ASN cc_start: 0.8341 (p0) cc_final: 0.8105 (p0) REVERT: As 80 ASP cc_start: 0.8062 (m-30) cc_final: 0.7745 (m-30) REVERT: Ah 297 HIS cc_start: 0.6660 (OUTLIER) cc_final: 0.5444 (m-70) REVERT: Ah 385 GLN cc_start: 0.7655 (OUTLIER) cc_final: 0.7253 (mt0) REVERT: Ah 468 LEU cc_start: 0.8580 (mt) cc_final: 0.8352 (mt) REVERT: BD 39 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.6826 (mp0) REVERT: Ay 51 TRP cc_start: 0.8762 (OUTLIER) cc_final: 0.7497 (m-10) REVERT: Ay 173 LYS cc_start: 0.8078 (OUTLIER) cc_final: 0.7778 (pttp) REVERT: Ag 22 THR cc_start: 0.9231 (m) cc_final: 0.8885 (p) REVERT: Ag 55 LYS cc_start: 0.9091 (ptpt) cc_final: 0.8561 (ptpp) REVERT: Ag 59 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.8010 (pt0) REVERT: Ag 151 ASP cc_start: 0.8097 (OUTLIER) cc_final: 0.7640 (t0) REVERT: Ag 168 TYR cc_start: 0.6530 (m-80) cc_final: 0.6298 (m-80) REVERT: BL 172 LEU cc_start: 0.9539 (OUTLIER) cc_final: 0.9319 (pp) REVERT: BL 177 TYR cc_start: 0.8807 (OUTLIER) cc_final: 0.8313 (m-80) REVERT: BL 191 GLN cc_start: 0.8053 (mt0) cc_final: 0.7807 (mt0) REVERT: BO 87 ARG cc_start: 0.7258 (ttp-170) cc_final: 0.4866 (mtp180) REVERT: BO 90 HIS cc_start: 0.6374 (OUTLIER) cc_final: 0.5928 (t70) REVERT: BO 150 ASN cc_start: 0.8197 (OUTLIER) cc_final: 0.7705 (p0) REVERT: BG 1310 TYR cc_start: 0.7616 (m-80) cc_final: 0.7217 (m-80) REVERT: BG 1344 LYS cc_start: 0.8058 (mttm) cc_final: 0.7845 (mttp) outliers start: 698 outliers final: 524 residues processed: 2788 average time/residue: 1.3259 time to fit residues: 6420.6546 Evaluate side-chains 2797 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 566 poor density : 2231 time to evaluate : 10.758 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 ASP Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 276 MET Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain B residue 4 SER Chi-restraints excluded: chain B residue 11 ASP Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 119 GLU Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 340 MET Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 44 ASP Chi-restraints excluded: chain C residue 55 MET Chi-restraints excluded: chain C residue 66 GLU Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 174 ILE Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain D residue 28 ASP Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 87 TYR Chi-restraints excluded: chain D residue 100 ASP Chi-restraints excluded: chain D residue 101 ARG Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 41 VAL Chi-restraints excluded: chain E residue 70 GLN Chi-restraints excluded: chain E residue 146 CYS Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 263 ASN Chi-restraints excluded: chain F residue 47 MET Chi-restraints excluded: chain F residue 56 ASN Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain F residue 113 ARG Chi-restraints excluded: chain F residue 117 THR Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 90 ILE Chi-restraints excluded: chain G residue 91 THR Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 152 MET Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain G residue 255 VAL Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 37 PHE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 161 VAL Chi-restraints excluded: chain I residue 24 PHE Chi-restraints excluded: chain I residue 32 SER Chi-restraints excluded: chain I residue 40 THR Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 110 ASP Chi-restraints excluded: chain I residue 130 ASP Chi-restraints excluded: chain I residue 137 ARG Chi-restraints excluded: chain I residue 156 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain J residue 4 THR Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 21 PHE Chi-restraints excluded: chain J residue 46 TRP Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 103 TRP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain K residue 25 ARG Chi-restraints excluded: chain K residue 71 HIS Chi-restraints excluded: chain K residue 114 CYS Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain L residue 8 THR Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 169 VAL Chi-restraints excluded: chain M residue 73 THR Chi-restraints excluded: chain M residue 105 VAL Chi-restraints excluded: chain M residue 143 TRP Chi-restraints excluded: chain M residue 148 ILE Chi-restraints excluded: chain M residue 242 VAL Chi-restraints excluded: chain N residue 57 ILE Chi-restraints excluded: chain N residue 83 ASP Chi-restraints excluded: chain N residue 99 SER Chi-restraints excluded: chain N residue 108 LYS Chi-restraints excluded: chain N residue 143 SER Chi-restraints excluded: chain N residue 164 THR Chi-restraints excluded: chain N residue 173 ASP Chi-restraints excluded: chain N residue 212 ILE Chi-restraints excluded: chain N residue 217 ASP Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 30 TYR Chi-restraints excluded: chain O residue 34 SER Chi-restraints excluded: chain O residue 100 THR Chi-restraints excluded: chain O residue 144 VAL Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 166 ILE Chi-restraints excluded: chain O residue 188 VAL Chi-restraints excluded: chain O residue 203 VAL Chi-restraints excluded: chain O residue 212 HIS Chi-restraints excluded: chain O residue 268 ASP Chi-restraints excluded: chain O residue 273 MET Chi-restraints excluded: chain O residue 316 ASP Chi-restraints excluded: chain O residue 322 THR Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 49 GLN Chi-restraints excluded: chain P residue 53 PHE Chi-restraints excluded: chain P residue 59 SER Chi-restraints excluded: chain P residue 60 ARG Chi-restraints excluded: chain P residue 63 GLU Chi-restraints excluded: chain P residue 72 MET Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 113 SER Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain P residue 142 HIS Chi-restraints excluded: chain P residue 164 ASP Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 180 SER Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 19 THR Chi-restraints excluded: chain Q residue 42 TRP Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 108 ILE Chi-restraints excluded: chain Q residue 193 SER Chi-restraints excluded: chain Q residue 214 LEU Chi-restraints excluded: chain R residue 145 LEU Chi-restraints excluded: chain R residue 171 VAL Chi-restraints excluded: chain R residue 284 LYS Chi-restraints excluded: chain R residue 295 VAL Chi-restraints excluded: chain R residue 306 THR Chi-restraints excluded: chain R residue 332 VAL Chi-restraints excluded: chain R residue 335 THR Chi-restraints excluded: chain R residue 358 VAL Chi-restraints excluded: chain R residue 375 VAL Chi-restraints excluded: chain R residue 399 VAL Chi-restraints excluded: chain R residue 469 THR Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain S residue 270 SER Chi-restraints excluded: chain S residue 352 MET Chi-restraints excluded: chain S residue 380 LEU Chi-restraints excluded: chain S residue 381 GLU Chi-restraints excluded: chain S residue 384 HIS Chi-restraints excluded: chain U residue 26 ILE Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 61 LEU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 94 THR Chi-restraints excluded: chain V residue 18 THR Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 97 ILE Chi-restraints excluded: chain V residue 131 ASP Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 64 HIS Chi-restraints excluded: chain X residue 77 ASP Chi-restraints excluded: chain X residue 87 THR Chi-restraints excluded: chain X residue 124 ASP Chi-restraints excluded: chain X residue 125 HIS Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 185 ASN Chi-restraints excluded: chain X residue 199 THR Chi-restraints excluded: chain X residue 224 VAL Chi-restraints excluded: chain X residue 267 ASP Chi-restraints excluded: chain X residue 279 HIS Chi-restraints excluded: chain X residue 300 VAL Chi-restraints excluded: chain X residue 309 ASP Chi-restraints excluded: chain X residue 391 THR Chi-restraints excluded: chain X residue 486 MET Chi-restraints excluded: chain X residue 496 TRP Chi-restraints excluded: chain X residue 509 VAL Chi-restraints excluded: chain Y residue 52 ASN Chi-restraints excluded: chain Y residue 70 ILE Chi-restraints excluded: chain Y residue 75 ASP Chi-restraints excluded: chain Y residue 116 VAL Chi-restraints excluded: chain Y residue 131 SER Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 166 TRP Chi-restraints excluded: chain Y residue 176 ASP Chi-restraints excluded: chain Y residue 202 VAL Chi-restraints excluded: chain Y residue 210 THR Chi-restraints excluded: chain Y residue 268 ILE Chi-restraints excluded: chain Y residue 275 ASP Chi-restraints excluded: chain Z residue 18 VAL Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 53 MET Chi-restraints excluded: chain Z residue 58 ASP Chi-restraints excluded: chain Z residue 76 ARG Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 94 ILE Chi-restraints excluded: chain Z residue 132 LYS Chi-restraints excluded: chain Z residue 138 VAL Chi-restraints excluded: chain Z residue 149 ASP Chi-restraints excluded: chain Z residue 156 TYR Chi-restraints excluded: chain BA residue 16 ASN Chi-restraints excluded: chain BA residue 28 TYR Chi-restraints excluded: chain BA residue 35 CYS Chi-restraints excluded: chain BA residue 68 VAL Chi-restraints excluded: chain BA residue 141 VAL Chi-restraints excluded: chain BB residue 11 SER Chi-restraints excluded: chain BB residue 38 LEU Chi-restraints excluded: chain BB residue 64 ASN Chi-restraints excluded: chain BB residue 70 ASN Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 48 LEU Chi-restraints excluded: chain Aw residue 61 CYS Chi-restraints excluded: chain Aw residue 109 GLU Chi-restraints excluded: chain Aw residue 121 GLU Chi-restraints excluded: chain Aw residue 122 ASP Chi-restraints excluded: chain Aw residue 173 ILE Chi-restraints excluded: chain Aw residue 180 VAL Chi-restraints excluded: chain Aw residue 182 THR Chi-restraints excluded: chain Bj residue 27 SER Chi-restraints excluded: chain Bj residue 39 VAL Chi-restraints excluded: chain Bj residue 43 LEU Chi-restraints excluded: chain Bj residue 55 MET Chi-restraints excluded: chain Bj residue 97 PHE Chi-restraints excluded: chain Bj residue 136 VAL Chi-restraints excluded: chain Bj residue 166 VAL Chi-restraints excluded: chain An residue 62 GLU Chi-restraints excluded: chain An residue 88 VAL Chi-restraints excluded: chain An residue 169 PHE Chi-restraints excluded: chain An residue 244 VAL Chi-restraints excluded: chain An residue 287 THR Chi-restraints excluded: chain An residue 304 ASP Chi-restraints excluded: chain Al residue 40 ASP Chi-restraints excluded: chain Al residue 106 VAL Chi-restraints excluded: chain Al residue 118 ILE Chi-restraints excluded: chain Al residue 164 HIS Chi-restraints excluded: chain Al residue 186 LEU Chi-restraints excluded: chain Al residue 208 GLU Chi-restraints excluded: chain Al residue 247 VAL Chi-restraints excluded: chain Al residue 254 ASP Chi-restraints excluded: chain Al residue 255 THR Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 274 VAL Chi-restraints excluded: chain Al residue 283 HIS Chi-restraints excluded: chain Al residue 293 ASN Chi-restraints excluded: chain Al residue 297 HIS Chi-restraints excluded: chain BI residue 84 MET Chi-restraints excluded: chain BI residue 110 GLU Chi-restraints excluded: chain BI residue 154 VAL Chi-restraints excluded: chain BI residue 160 VAL Chi-restraints excluded: chain BI residue 166 VAL Chi-restraints excluded: chain BI residue 173 GLN Chi-restraints excluded: chain BI residue 200 THR Chi-restraints excluded: chain BI residue 226 THR Chi-restraints excluded: chain BI residue 235 ASP Chi-restraints excluded: chain BI residue 249 THR Chi-restraints excluded: chain BI residue 253 GLU Chi-restraints excluded: chain BI residue 263 CYS Chi-restraints excluded: chain Az residue 60 HIS Chi-restraints excluded: chain Az residue 86 ILE Chi-restraints excluded: chain Az residue 101 LEU Chi-restraints excluded: chain Az residue 117 MET Chi-restraints excluded: chain Az residue 120 LYS Chi-restraints excluded: chain At residue 29 ASP Chi-restraints excluded: chain At residue 37 SER Chi-restraints excluded: chain At residue 41 THR Chi-restraints excluded: chain At residue 70 MET Chi-restraints excluded: chain At residue 72 LEU Chi-restraints excluded: chain At residue 89 ILE Chi-restraints excluded: chain At residue 92 ASP Chi-restraints excluded: chain At residue 111 LEU Chi-restraints excluded: chain BC residue 24 THR Chi-restraints excluded: chain BC residue 49 ASN Chi-restraints excluded: chain BC residue 67 ASN Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain BC residue 73 HIS Chi-restraints excluded: chain BC residue 93 THR Chi-restraints excluded: chain BC residue 95 LEU Chi-restraints excluded: chain BC residue 124 GLU Chi-restraints excluded: chain BC residue 132 ILE Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ab residue 112 THR Chi-restraints excluded: chain Ab residue 192 THR Chi-restraints excluded: chain Ab residue 193 ASP Chi-restraints excluded: chain Ab residue 225 VAL Chi-restraints excluded: chain Ab residue 236 ILE Chi-restraints excluded: chain Ab residue 248 GLU Chi-restraints excluded: chain Ai residue 31 MET Chi-restraints excluded: chain Ai residue 51 ILE Chi-restraints excluded: chain Ai residue 73 VAL Chi-restraints excluded: chain Ai residue 83 THR Chi-restraints excluded: chain Ai residue 108 ASP Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ai residue 175 TYR Chi-restraints excluded: chain Ai residue 194 MET Chi-restraints excluded: chain Ai residue 240 THR Chi-restraints excluded: chain Ai residue 390 THR Chi-restraints excluded: chain Ai residue 436 VAL Chi-restraints excluded: chain Ai residue 450 LEU Chi-restraints excluded: chain Ai residue 453 GLU Chi-restraints excluded: chain Ai residue 469 ASP Chi-restraints excluded: chain Ai residue 478 THR Chi-restraints excluded: chain Ap residue 70 ASN Chi-restraints excluded: chain Ap residue 88 ILE Chi-restraints excluded: chain Ap residue 89 VAL Chi-restraints excluded: chain Ap residue 109 VAL Chi-restraints excluded: chain Ap residue 116 VAL Chi-restraints excluded: chain Ap residue 125 THR Chi-restraints excluded: chain Ap residue 160 TYR Chi-restraints excluded: chain Ap residue 191 ARG Chi-restraints excluded: chain Ap residue 199 ASP Chi-restraints excluded: chain Ap residue 210 VAL Chi-restraints excluded: chain Ap residue 215 TRP Chi-restraints excluded: chain Au residue 25 ASN Chi-restraints excluded: chain Au residue 39 ASN Chi-restraints excluded: chain Au residue 61 PHE Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 95 ILE Chi-restraints excluded: chain Au residue 126 LYS Chi-restraints excluded: chain Au residue 140 LEU Chi-restraints excluded: chain Au residue 147 HIS Chi-restraints excluded: chain Au residue 169 VAL Chi-restraints excluded: chain Au residue 180 ASP Chi-restraints excluded: chain Aa residue 23 ASN Chi-restraints excluded: chain Aa residue 33 ASN Chi-restraints excluded: chain Aa residue 47 SER Chi-restraints excluded: chain Aa residue 87 THR Chi-restraints excluded: chain Aa residue 105 VAL Chi-restraints excluded: chain Aa residue 133 THR Chi-restraints excluded: chain Aa residue 146 ILE Chi-restraints excluded: chain Aa residue 153 GLU Chi-restraints excluded: chain Aa residue 157 LEU Chi-restraints excluded: chain Aa residue 165 MET Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain Ao residue 72 ASN Chi-restraints excluded: chain Ao residue 73 HIS Chi-restraints excluded: chain Ao residue 115 TYR Chi-restraints excluded: chain Ao residue 146 TRP Chi-restraints excluded: chain Ao residue 188 VAL Chi-restraints excluded: chain Ao residue 201 SER Chi-restraints excluded: chain Ao residue 203 ASP Chi-restraints excluded: chain BM residue 13 THR Chi-restraints excluded: chain BM residue 14 THR Chi-restraints excluded: chain BM residue 74 HIS Chi-restraints excluded: chain BM residue 104 ASP Chi-restraints excluded: chain BM residue 109 THR Chi-restraints excluded: chain BM residue 129 LEU Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain BM residue 150 LEU Chi-restraints excluded: chain BM residue 189 VAL Chi-restraints excluded: chain BM residue 192 LEU Chi-restraints excluded: chain BM residue 263 ARG Chi-restraints excluded: chain BM residue 324 CYS Chi-restraints excluded: chain BM residue 330 SER Chi-restraints excluded: chain BM residue 366 VAL Chi-restraints excluded: chain Ar residue 19 TYR Chi-restraints excluded: chain Ar residue 22 ILE Chi-restraints excluded: chain Ar residue 57 VAL Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Ar residue 64 HIS Chi-restraints excluded: chain Ar residue 69 CYS Chi-restraints excluded: chain Ar residue 73 ASP Chi-restraints excluded: chain Ar residue 109 LEU Chi-restraints excluded: chain Aj residue 107 ILE Chi-restraints excluded: chain Aj residue 112 THR Chi-restraints excluded: chain Aj residue 259 THR Chi-restraints excluded: chain Aj residue 263 THR Chi-restraints excluded: chain Aj residue 280 VAL Chi-restraints excluded: chain Aj residue 291 LEU Chi-restraints excluded: chain Aj residue 336 LEU Chi-restraints excluded: chain Aj residue 346 GLU Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 362 LEU Chi-restraints excluded: chain Aj residue 410 THR Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain Aj residue 424 ASN Chi-restraints excluded: chain Aj residue 453 ILE Chi-restraints excluded: chain Aj residue 463 VAL Chi-restraints excluded: chain BH residue 45 VAL Chi-restraints excluded: chain BH residue 104 VAL Chi-restraints excluded: chain BH residue 127 THR Chi-restraints excluded: chain BH residue 180 CYS Chi-restraints excluded: chain BH residue 184 VAL Chi-restraints excluded: chain BH residue 224 LEU Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Am residue 19 HIS Chi-restraints excluded: chain Am residue 67 THR Chi-restraints excluded: chain Am residue 83 GLU Chi-restraints excluded: chain Am residue 169 GLU Chi-restraints excluded: chain Am residue 252 MET Chi-restraints excluded: chain Am residue 285 HIS Chi-restraints excluded: chain Am residue 296 THR Chi-restraints excluded: chain Am residue 324 ILE Chi-restraints excluded: chain Am residue 325 PHE Chi-restraints excluded: chain Aq residue 2 LEU Chi-restraints excluded: chain Aq residue 17 THR Chi-restraints excluded: chain Aq residue 40 LEU Chi-restraints excluded: chain Aq residue 43 GLN Chi-restraints excluded: chain Aq residue 50 VAL Chi-restraints excluded: chain Aq residue 61 GLN Chi-restraints excluded: chain Aq residue 133 ILE Chi-restraints excluded: chain Aq residue 219 ILE Chi-restraints excluded: chain Aq residue 221 THR Chi-restraints excluded: chain Aq residue 224 VAL Chi-restraints excluded: chain Aq residue 280 LEU Chi-restraints excluded: chain Aq residue 286 MET Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain BE residue 45 VAL Chi-restraints excluded: chain BE residue 46 SER Chi-restraints excluded: chain BE residue 51 VAL Chi-restraints excluded: chain BE residue 57 THR Chi-restraints excluded: chain BE residue 109 VAL Chi-restraints excluded: chain Ak residue 1 MET Chi-restraints excluded: chain Ak residue 27 LEU Chi-restraints excluded: chain Ak residue 55 ASP Chi-restraints excluded: chain Ak residue 65 VAL Chi-restraints excluded: chain Ak residue 71 ASN Chi-restraints excluded: chain Ak residue 95 LEU Chi-restraints excluded: chain Ak residue 98 SER Chi-restraints excluded: chain Ak residue 120 LEU Chi-restraints excluded: chain Ak residue 177 VAL Chi-restraints excluded: chain Ak residue 222 VAL Chi-restraints excluded: chain Ak residue 245 VAL Chi-restraints excluded: chain BP residue -11 GLU Chi-restraints excluded: chain BP residue -4 THR Chi-restraints excluded: chain BP residue -3 HIS Chi-restraints excluded: chain BP residue 0 TRP Chi-restraints excluded: chain BP residue 21 ASP Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 74 GLU Chi-restraints excluded: chain BP residue 86 LEU Chi-restraints excluded: chain BP residue 184 LYS Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain Ad residue 200 LEU Chi-restraints excluded: chain Ad residue 206 THR Chi-restraints excluded: chain Ad residue 218 VAL Chi-restraints excluded: chain Ad residue 220 ASN Chi-restraints excluded: chain Ad residue 236 LEU Chi-restraints excluded: chain BF residue 33 ASP Chi-restraints excluded: chain Av residue 39 THR Chi-restraints excluded: chain Av residue 55 HIS Chi-restraints excluded: chain Av residue 66 MET Chi-restraints excluded: chain Av residue 69 VAL Chi-restraints excluded: chain Av residue 71 ASP Chi-restraints excluded: chain Av residue 90 ILE Chi-restraints excluded: chain Av residue 98 VAL Chi-restraints excluded: chain Af residue 79 SER Chi-restraints excluded: chain Af residue 87 LEU Chi-restraints excluded: chain Af residue 116 VAL Chi-restraints excluded: chain Af residue 141 SER Chi-restraints excluded: chain Af residue 145 VAL Chi-restraints excluded: chain Af residue 151 SER Chi-restraints excluded: chain As residue 56 ASP Chi-restraints excluded: chain As residue 71 THR Chi-restraints excluded: chain As residue 74 THR Chi-restraints excluded: chain As residue 84 THR Chi-restraints excluded: chain As residue 85 HIS Chi-restraints excluded: chain As residue 119 LEU Chi-restraints excluded: chain Ae residue 13 LEU Chi-restraints excluded: chain Ae residue 25 LEU Chi-restraints excluded: chain Ae residue 42 VAL Chi-restraints excluded: chain Ae residue 182 THR Chi-restraints excluded: chain Ae residue 250 VAL Chi-restraints excluded: chain Ae residue 254 ASP Chi-restraints excluded: chain Ae residue 255 LEU Chi-restraints excluded: chain Ac residue 31 THR Chi-restraints excluded: chain Ac residue 75 LEU Chi-restraints excluded: chain Ac residue 103 ASP Chi-restraints excluded: chain Ac residue 105 LEU Chi-restraints excluded: chain Ac residue 129 VAL Chi-restraints excluded: chain Ac residue 135 THR Chi-restraints excluded: chain Ac residue 183 ILE Chi-restraints excluded: chain Ac residue 188 ARG Chi-restraints excluded: chain Ac residue 222 THR Chi-restraints excluded: chain Ac residue 226 LYS Chi-restraints excluded: chain Ac residue 283 ILE Chi-restraints excluded: chain Ah residue 80 GLU Chi-restraints excluded: chain Ah residue 81 LEU Chi-restraints excluded: chain Ah residue 112 TYR Chi-restraints excluded: chain Ah residue 122 ILE Chi-restraints excluded: chain Ah residue 135 LEU Chi-restraints excluded: chain Ah residue 165 TYR Chi-restraints excluded: chain Ah residue 260 THR Chi-restraints excluded: chain Ah residue 264 VAL Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 297 HIS Chi-restraints excluded: chain Ah residue 312 VAL Chi-restraints excluded: chain Ah residue 378 ILE Chi-restraints excluded: chain Ah residue 385 GLN Chi-restraints excluded: chain Ah residue 443 LEU Chi-restraints excluded: chain Ah residue 462 HIS Chi-restraints excluded: chain Ah residue 498 ARG Chi-restraints excluded: chain BD residue 34 LEU Chi-restraints excluded: chain BD residue 39 GLU Chi-restraints excluded: chain BD residue 58 VAL Chi-restraints excluded: chain BD residue 59 VAL Chi-restraints excluded: chain BD residue 69 VAL Chi-restraints excluded: chain BD residue 97 LEU Chi-restraints excluded: chain Ay residue 51 TRP Chi-restraints excluded: chain Ay residue 62 CYS Chi-restraints excluded: chain Ay residue 129 LEU Chi-restraints excluded: chain Ay residue 160 VAL Chi-restraints excluded: chain Ay residue 173 LYS Chi-restraints excluded: chain Ag residue 48 TYR Chi-restraints excluded: chain Ag residue 58 LEU Chi-restraints excluded: chain Ag residue 59 GLU Chi-restraints excluded: chain Ag residue 67 THR Chi-restraints excluded: chain Ag residue 147 ARG Chi-restraints excluded: chain Ag residue 151 ASP Chi-restraints excluded: chain Ag residue 231 LEU Chi-restraints excluded: chain Ag residue 235 THR Chi-restraints excluded: chain Ax residue 73 THR Chi-restraints excluded: chain Ax residue 90 THR Chi-restraints excluded: chain Ax residue 94 ASP Chi-restraints excluded: chain Ax residue 133 THR Chi-restraints excluded: chain Ax residue 208 MET Chi-restraints excluded: chain BL residue 71 VAL Chi-restraints excluded: chain BL residue 96 ASN Chi-restraints excluded: chain BL residue 115 TYR Chi-restraints excluded: chain BL residue 122 THR Chi-restraints excluded: chain BL residue 129 LEU Chi-restraints excluded: chain BL residue 152 GLN Chi-restraints excluded: chain BL residue 159 LEU Chi-restraints excluded: chain BL residue 172 LEU Chi-restraints excluded: chain BL residue 177 TYR Chi-restraints excluded: chain BL residue 242 THR Chi-restraints excluded: chain BL residue 263 GLU Chi-restraints excluded: chain BL residue 311 VAL Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 340 VAL Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BL residue 365 LEU Chi-restraints excluded: chain BO residue 68 CYS Chi-restraints excluded: chain BO residue 90 HIS Chi-restraints excluded: chain BO residue 105 ARG Chi-restraints excluded: chain BO residue 125 ILE Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BO residue 136 THR Chi-restraints excluded: chain BO residue 145 THR Chi-restraints excluded: chain BO residue 150 ASN Chi-restraints excluded: chain BO residue 151 THR Chi-restraints excluded: chain BO residue 160 VAL Chi-restraints excluded: chain BO residue 190 VAL Chi-restraints excluded: chain BG residue 1280 LEU Chi-restraints excluded: chain BG residue 1282 THR Chi-restraints excluded: chain BG residue 1284 THR Chi-restraints excluded: chain BG residue 1333 ILE Chi-restraints excluded: chain BG residue 1339 ASN Chi-restraints excluded: chain BG residue 1340 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 1469 optimal weight: 10.0000 chunk 171 optimal weight: 10.0000 chunk 868 optimal weight: 9.9990 chunk 1112 optimal weight: 20.0000 chunk 862 optimal weight: 6.9990 chunk 1282 optimal weight: 5.9990 chunk 850 optimal weight: 4.9990 chunk 1518 optimal weight: 10.0000 chunk 950 optimal weight: 20.0000 chunk 925 optimal weight: 4.9990 chunk 700 optimal weight: 6.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 27 GLN B 74 GLN ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 355 GLN ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 70 GLN F 21 GLN ** G 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 108 ASN ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 HIS ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 61 GLN P 142 HIS Q 98 GLN Q 164 GLN ** S 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 384 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 20 GLN ** V 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 250 GLN ** X 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 72 HIS BB 77 GLN ** Aw 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Al 121 HIS Az 39 ASN ** At 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 90 GLN ** Ab 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Au 167 HIS ** Aa 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 248 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 280 ASN ** BM 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 384 HIS Ar 114 GLN ** Ar 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 136 ASN ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 220 ASN ** Av 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** As 85 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 405 HIS BD 43 ASN ** BD 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BO 71 ASN ** BO 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7842 moved from start: 0.3002 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.095 149607 Z= 0.391 Angle : 0.782 20.747 207965 Z= 0.396 Chirality : 0.047 0.458 23014 Planarity : 0.006 0.182 23123 Dihedral : 20.498 179.736 32848 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 20.67 Ramachandran Plot: Outliers : 0.23 % Allowed : 11.33 % Favored : 88.44 % Rotamer: Outliers : 5.79 % Allowed : 22.50 % Favored : 71.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.52 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.76 (0.07), residues: 14352 helix: -1.56 (0.07), residues: 4770 sheet: -2.23 (0.15), residues: 1033 loop : -1.99 (0.07), residues: 8549 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP Z 131 HIS 0.035 0.001 HISAu 147 PHE 0.056 0.002 PHEAq 84 TYR 0.047 0.002 TYRAr 19 ARG 0.013 0.001 ARG G 156 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3018 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 725 poor density : 2293 time to evaluate : 11.014 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: A 169 ARG cc_start: 0.7490 (ttt-90) cc_final: 0.7048 (ttm170) REVERT: A 276 MET cc_start: 0.8349 (OUTLIER) cc_final: 0.7944 (mtp) REVERT: A 282 LYS cc_start: 0.8698 (mtmt) cc_final: 0.7863 (mttp) REVERT: A 364 LEU cc_start: 0.8361 (OUTLIER) cc_final: 0.8004 (mt) REVERT: B 161 MET cc_start: -0.1018 (ttt) cc_final: -0.3011 (mtm) REVERT: D 123 ARG cc_start: 0.3253 (mtt90) cc_final: 0.2818 (ttt180) REVERT: D 132 MET cc_start: 0.5395 (mpp) cc_final: 0.4897 (tmm) REVERT: E 317 LYS cc_start: 0.7350 (mmtm) cc_final: 0.7084 (mttp) REVERT: F 65 ASP cc_start: 0.7472 (p0) cc_final: 0.7217 (p0) REVERT: F 113 ARG cc_start: 0.6300 (OUTLIER) cc_final: 0.4826 (mmp-170) REVERT: G 96 TYR cc_start: 0.7234 (m-80) cc_final: 0.6948 (m-80) REVERT: G 144 GLU cc_start: 0.7500 (tp30) cc_final: 0.7131 (tp30) REVERT: G 150 ARG cc_start: 0.8740 (OUTLIER) cc_final: 0.8382 (tpt-90) REVERT: G 216 MET cc_start: 0.8475 (mmm) cc_final: 0.8172 (mmm) REVERT: G 286 GLU cc_start: 0.8082 (mt-10) cc_final: 0.7818 (mt-10) REVERT: G 365 ASP cc_start: 0.7576 (t70) cc_final: 0.7332 (t0) REVERT: H 63 GLN cc_start: 0.8266 (mt0) cc_final: 0.8040 (mt0) REVERT: J 21 PHE cc_start: 0.8846 (OUTLIER) cc_final: 0.8276 (t80) REVERT: J 27 SER cc_start: 0.9283 (m) cc_final: 0.9029 (t) REVERT: J 122 PHE cc_start: 0.8005 (t80) cc_final: 0.7135 (m-10) REVERT: J 137 LEU cc_start: 0.8654 (OUTLIER) cc_final: 0.8314 (mm) REVERT: K 11 TYR cc_start: 0.8607 (t80) cc_final: 0.8314 (t80) REVERT: K 16 GLU cc_start: 0.7976 (mp0) cc_final: 0.7494 (mp0) REVERT: K 25 ARG cc_start: 0.6639 (OUTLIER) cc_final: 0.6158 (mtt90) REVERT: K 46 GLN cc_start: 0.7308 (mm-40) cc_final: 0.6992 (mm110) REVERT: K 57 TRP cc_start: 0.9278 (OUTLIER) cc_final: 0.7727 (t-100) REVERT: L 52 GLN cc_start: 0.7858 (mm-40) cc_final: 0.6939 (mm-40) REVERT: M 137 LYS cc_start: 0.8021 (mtmm) cc_final: 0.7683 (mtmm) REVERT: N 148 ASP cc_start: 0.7788 (t0) cc_final: 0.7287 (t0) REVERT: O 38 LYS cc_start: 0.8812 (ptmm) cc_final: 0.8460 (ptmm) REVERT: O 52 ASN cc_start: 0.7992 (p0) cc_final: 0.7700 (p0) REVERT: O 254 LEU cc_start: 0.8129 (tt) cc_final: 0.7736 (tt) REVERT: O 273 MET cc_start: 0.8132 (OUTLIER) cc_final: 0.7591 (ttm) REVERT: P 26 ARG cc_start: 0.8059 (mtp85) cc_final: 0.7651 (ttm170) REVERT: P 28 LYS cc_start: 0.8978 (mmtt) cc_final: 0.8704 (mmtt) REVERT: P 73 ASP cc_start: 0.8405 (OUTLIER) cc_final: 0.7901 (t70) REVERT: Q 32 ASN cc_start: 0.8271 (m110) cc_final: 0.7850 (m110) REVERT: Q 84 GLU cc_start: 0.7645 (pp20) cc_final: 0.7334 (pp20) REVERT: Q 156 ILE cc_start: 0.9289 (tp) cc_final: 0.8910 (tp) REVERT: Q 173 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8979 (tp) REVERT: R 84 LEU cc_start: 0.8932 (tt) cc_final: 0.8717 (tp) REVERT: R 88 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7746 (mp0) REVERT: S 316 ASP cc_start: 0.6671 (p0) cc_final: 0.6344 (p0) REVERT: S 317 GLU cc_start: 0.7397 (mt-10) cc_final: 0.7157 (mt-10) REVERT: S 352 MET cc_start: 0.8364 (OUTLIER) cc_final: 0.8003 (mmm) REVERT: S 370 MET cc_start: 0.7659 (mtp) cc_final: 0.7413 (mtp) REVERT: S 380 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8721 (tp) REVERT: S 389 GLN cc_start: 0.7550 (mt0) cc_final: 0.7153 (tm-30) REVERT: X 56 LYS cc_start: 0.8137 (mtmt) cc_final: 0.7833 (tmmt) REVERT: X 309 ASP cc_start: 0.7319 (OUTLIER) cc_final: 0.7017 (m-30) REVERT: Y 166 TRP cc_start: 0.5765 (OUTLIER) cc_final: 0.5296 (t-100) REVERT: Z 143 ASN cc_start: 0.8055 (t0) cc_final: 0.7697 (t0) REVERT: Z 156 TYR cc_start: 0.8329 (OUTLIER) cc_final: 0.7459 (p90) REVERT: BA 28 TYR cc_start: 0.5936 (OUTLIER) cc_final: 0.5650 (p90) REVERT: Aw 19 ASN cc_start: 0.7038 (p0) cc_final: 0.6484 (p0) REVERT: Aw 96 ARG cc_start: 0.8588 (mtp180) cc_final: 0.8256 (mtm-85) REVERT: Aw 121 GLU cc_start: 0.6160 (OUTLIER) cc_final: 0.5805 (mt-10) REVERT: Bj 93 ARG cc_start: 0.6815 (OUTLIER) cc_final: 0.6477 (mtt-85) REVERT: An 26 GLN cc_start: 0.8348 (tp40) cc_final: 0.7959 (tp-100) REVERT: An 176 GLU cc_start: 0.7132 (pp20) cc_final: 0.6421 (pp20) REVERT: An 237 LEU cc_start: 0.7642 (OUTLIER) cc_final: 0.7341 (tp) REVERT: An 304 ASP cc_start: 0.7358 (OUTLIER) cc_final: 0.7033 (m-30) REVERT: Al 268 TYR cc_start: 0.8269 (OUTLIER) cc_final: 0.7291 (m-80) REVERT: Az 120 LYS cc_start: 0.8631 (OUTLIER) cc_final: 0.7976 (tppt) REVERT: At 114 GLN cc_start: 0.8230 (mm-40) cc_final: 0.7858 (mm-40) REVERT: BC 95 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8752 (tt) REVERT: BC 113 LYS cc_start: 0.8575 (tttt) cc_final: 0.8192 (ttpp) REVERT: Ab 85 ARG cc_start: 0.8728 (mtp85) cc_final: 0.8263 (mtp180) REVERT: Ai 299 MET cc_start: 0.7692 (tpp) cc_final: 0.7341 (ttm) REVERT: Ap 160 TYR cc_start: 0.7003 (OUTLIER) cc_final: 0.6079 (m-80) REVERT: Ap 191 ARG cc_start: 0.7814 (OUTLIER) cc_final: 0.7213 (ttm110) REVERT: Au 125 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7768 (mt-10) REVERT: Aa 46 MET cc_start: 0.6330 (tmt) cc_final: 0.5826 (tmt) REVERT: Aa 153 GLU cc_start: 0.5966 (OUTLIER) cc_final: 0.5659 (pt0) REVERT: Aa 165 MET cc_start: 0.8065 (OUTLIER) cc_final: 0.7702 (mpp) REVERT: Ao 150 ASP cc_start: 0.7910 (t0) cc_final: 0.7604 (t70) REVERT: Ao 169 ASP cc_start: 0.6752 (t0) cc_final: 0.4987 (t70) REVERT: Ao 202 ARG cc_start: 0.8295 (tpt170) cc_final: 0.7989 (tpp-160) REVERT: Ao 229 GLU cc_start: 0.6899 (mm-30) cc_final: 0.6287 (mm-30) REVERT: BM 14 THR cc_start: 0.5766 (OUTLIER) cc_final: 0.5486 (m) REVERT: BM 129 LEU cc_start: 0.6447 (OUTLIER) cc_final: 0.5966 (mt) REVERT: BM 141 ARG cc_start: 0.6513 (mmp-170) cc_final: 0.6147 (ptm160) REVERT: BM 177 ARG cc_start: 0.4484 (tpt170) cc_final: 0.3540 (tpt-90) REVERT: BM 263 ARG cc_start: 0.3207 (OUTLIER) cc_final: 0.2643 (ptt90) REVERT: BM 371 TRP cc_start: 0.3595 (m100) cc_final: 0.2826 (m-90) REVERT: Ar 22 ILE cc_start: 0.9199 (OUTLIER) cc_final: 0.8714 (tt) REVERT: Ar 64 HIS cc_start: 0.7823 (OUTLIER) cc_final: 0.7318 (m170) REVERT: Ar 89 ASP cc_start: 0.7575 (m-30) cc_final: 0.7322 (m-30) REVERT: Ar 193 MET cc_start: 0.8625 (mtm) cc_final: 0.8278 (mtm) REVERT: Aj 204 VAL cc_start: 0.8741 (OUTLIER) cc_final: 0.8433 (p) REVERT: Aj 346 GLU cc_start: 0.8373 (OUTLIER) cc_final: 0.8008 (mt-10) REVERT: BH 57 GLU cc_start: 0.8119 (tp30) cc_final: 0.7560 (tp30) REVERT: BH 122 LYS cc_start: 0.7968 (mttt) cc_final: 0.7211 (pttt) REVERT: BH 127 THR cc_start: 0.9168 (OUTLIER) cc_final: 0.8953 (t) REVERT: BH 154 ARG cc_start: 0.7442 (mmm160) cc_final: 0.7145 (mmm-85) REVERT: Am 32 LYS cc_start: 0.5169 (tptp) cc_final: 0.4541 (tptm) REVERT: Aq 1 MET cc_start: 0.5327 (OUTLIER) cc_final: 0.5112 (ttm) REVERT: Aq 10 TYR cc_start: 0.8482 (m-80) cc_final: 0.8232 (m-10) REVERT: Aq 60 ARG cc_start: 0.7905 (mmm160) cc_final: 0.7376 (ptp-170) REVERT: BP -21 TYR cc_start: 0.8101 (m-80) cc_final: 0.7851 (m-80) REVERT: BP 10 TYR cc_start: 0.6490 (p90) cc_final: 0.5823 (p90) REVERT: BP 175 MET cc_start: 0.7006 (ppp) cc_final: 0.6127 (ppp) REVERT: Ad 34 MET cc_start: 0.6315 (tpt) cc_final: 0.5713 (tpt) REVERT: Ad 190 GLU cc_start: 0.7183 (mm-30) cc_final: 0.6793 (mm-30) REVERT: Ad 222 ASN cc_start: 0.8413 (p0) cc_final: 0.8186 (p0) REVERT: Af 144 THR cc_start: 0.8632 (t) cc_final: 0.8196 (m) REVERT: Ah 297 HIS cc_start: 0.6672 (OUTLIER) cc_final: 0.5475 (m-70) REVERT: Ah 385 GLN cc_start: 0.7651 (OUTLIER) cc_final: 0.7263 (mt0) REVERT: Ah 468 LEU cc_start: 0.8561 (mt) cc_final: 0.8240 (mt) REVERT: Ay 173 LYS cc_start: 0.8287 (OUTLIER) cc_final: 0.7894 (pttp) REVERT: Ag 22 THR cc_start: 0.9224 (m) cc_final: 0.8894 (p) REVERT: Ag 55 LYS cc_start: 0.9130 (ptpt) cc_final: 0.8839 (ptpp) REVERT: Ag 151 ASP cc_start: 0.8121 (OUTLIER) cc_final: 0.7703 (t0) REVERT: Ag 168 TYR cc_start: 0.6601 (m-80) cc_final: 0.6313 (m-80) REVERT: BL 172 LEU cc_start: 0.9511 (OUTLIER) cc_final: 0.9299 (pp) REVERT: BL 177 TYR cc_start: 0.8849 (OUTLIER) cc_final: 0.8328 (m-80) REVERT: BO 87 ARG cc_start: 0.7298 (ttp-170) cc_final: 0.4882 (mtp180) REVERT: BO 90 HIS cc_start: 0.6419 (OUTLIER) cc_final: 0.5977 (t70) REVERT: BO 119 ARG cc_start: 0.7241 (mmp-170) cc_final: 0.7003 (mmp-170) REVERT: BO 150 ASN cc_start: 0.8218 (OUTLIER) cc_final: 0.7747 (p0) REVERT: BG 1310 TYR cc_start: 0.7701 (m-80) cc_final: 0.7368 (m-80) REVERT: BG 1344 LYS cc_start: 0.8165 (mttm) cc_final: 0.7892 (mttp) outliers start: 725 outliers final: 584 residues processed: 2772 average time/residue: 1.2394 time to fit residues: 5962.8244 Evaluate side-chains 2848 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 631 poor density : 2217 time to evaluate : 10.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 ASP Chi-restraints excluded: chain A residue 187 VAL Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 276 MET Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain B residue 4 SER Chi-restraints excluded: chain B residue 11 ASP Chi-restraints excluded: chain B residue 27 GLN Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 119 GLU Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 193 VAL Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 340 MET Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 44 ASP Chi-restraints excluded: chain C residue 55 MET Chi-restraints excluded: chain C residue 66 GLU Chi-restraints excluded: chain C residue 111 ILE Chi-restraints excluded: chain C residue 121 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 174 ILE Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain D residue 28 ASP Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 87 TYR Chi-restraints excluded: chain D residue 100 ASP Chi-restraints excluded: chain D residue 101 ARG Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 41 VAL Chi-restraints excluded: chain E residue 70 GLN Chi-restraints excluded: chain E residue 146 CYS Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain E residue 194 ILE Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 263 ASN Chi-restraints excluded: chain F residue 47 MET Chi-restraints excluded: chain F residue 56 ASN Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain F residue 113 ARG Chi-restraints excluded: chain F residue 117 THR Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 90 ILE Chi-restraints excluded: chain G residue 91 THR Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 152 MET Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 209 ARG Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain G residue 253 THR Chi-restraints excluded: chain G residue 255 VAL Chi-restraints excluded: chain G residue 321 ILE Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 37 PHE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 161 VAL Chi-restraints excluded: chain I residue 24 PHE Chi-restraints excluded: chain I residue 32 SER Chi-restraints excluded: chain I residue 40 THR Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 100 VAL Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 110 ASP Chi-restraints excluded: chain I residue 130 ASP Chi-restraints excluded: chain I residue 137 ARG Chi-restraints excluded: chain I residue 140 ASN Chi-restraints excluded: chain I residue 156 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain J residue 4 THR Chi-restraints excluded: chain J residue 9 ASN Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 21 PHE Chi-restraints excluded: chain J residue 46 TRP Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 51 GLU Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 103 TRP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain K residue 25 ARG Chi-restraints excluded: chain K residue 45 THR Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 57 TRP Chi-restraints excluded: chain K residue 71 HIS Chi-restraints excluded: chain K residue 114 CYS Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain L residue 8 THR Chi-restraints excluded: chain L residue 80 THR Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 102 ARG Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 126 THR Chi-restraints excluded: chain L residue 169 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 73 THR Chi-restraints excluded: chain M residue 94 GLU Chi-restraints excluded: chain M residue 105 VAL Chi-restraints excluded: chain M residue 143 TRP Chi-restraints excluded: chain M residue 148 ILE Chi-restraints excluded: chain M residue 210 ASP Chi-restraints excluded: chain M residue 242 VAL Chi-restraints excluded: chain N residue 57 ILE Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 83 ASP Chi-restraints excluded: chain N residue 99 SER Chi-restraints excluded: chain N residue 108 LYS Chi-restraints excluded: chain N residue 143 SER Chi-restraints excluded: chain N residue 164 THR Chi-restraints excluded: chain N residue 173 ASP Chi-restraints excluded: chain N residue 212 ILE Chi-restraints excluded: chain N residue 217 ASP Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 30 TYR Chi-restraints excluded: chain O residue 34 SER Chi-restraints excluded: chain O residue 59 VAL Chi-restraints excluded: chain O residue 100 THR Chi-restraints excluded: chain O residue 144 VAL Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 166 ILE Chi-restraints excluded: chain O residue 188 VAL Chi-restraints excluded: chain O residue 203 VAL Chi-restraints excluded: chain O residue 268 ASP Chi-restraints excluded: chain O residue 273 MET Chi-restraints excluded: chain O residue 316 ASP Chi-restraints excluded: chain O residue 322 THR Chi-restraints excluded: chain O residue 323 GLU Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 49 GLN Chi-restraints excluded: chain P residue 53 PHE Chi-restraints excluded: chain P residue 59 SER Chi-restraints excluded: chain P residue 60 ARG Chi-restraints excluded: chain P residue 72 MET Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 113 SER Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain P residue 142 HIS Chi-restraints excluded: chain P residue 164 ASP Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 180 SER Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 19 THR Chi-restraints excluded: chain Q residue 42 TRP Chi-restraints excluded: chain Q residue 49 VAL Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 108 ILE Chi-restraints excluded: chain Q residue 173 LEU Chi-restraints excluded: chain Q residue 193 SER Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain Q residue 214 LEU Chi-restraints excluded: chain R residue 52 LEU Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain R residue 145 LEU Chi-restraints excluded: chain R residue 171 VAL Chi-restraints excluded: chain R residue 284 LYS Chi-restraints excluded: chain R residue 295 VAL Chi-restraints excluded: chain R residue 306 THR Chi-restraints excluded: chain R residue 332 VAL Chi-restraints excluded: chain R residue 335 THR Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 358 VAL Chi-restraints excluded: chain R residue 375 VAL Chi-restraints excluded: chain R residue 469 THR Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain S residue 270 SER Chi-restraints excluded: chain S residue 352 MET Chi-restraints excluded: chain S residue 380 LEU Chi-restraints excluded: chain S residue 381 GLU Chi-restraints excluded: chain S residue 384 HIS Chi-restraints excluded: chain T residue 77 ASP Chi-restraints excluded: chain U residue 26 ILE Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 61 LEU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 94 THR Chi-restraints excluded: chain V residue 18 THR Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 47 MET Chi-restraints excluded: chain V residue 61 LYS Chi-restraints excluded: chain V residue 97 ILE Chi-restraints excluded: chain V residue 131 ASP Chi-restraints excluded: chain W residue 67 ASP Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 64 HIS Chi-restraints excluded: chain X residue 77 ASP Chi-restraints excluded: chain X residue 87 THR Chi-restraints excluded: chain X residue 124 ASP Chi-restraints excluded: chain X residue 125 HIS Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 185 ASN Chi-restraints excluded: chain X residue 199 THR Chi-restraints excluded: chain X residue 224 VAL Chi-restraints excluded: chain X residue 267 ASP Chi-restraints excluded: chain X residue 279 HIS Chi-restraints excluded: chain X residue 300 VAL Chi-restraints excluded: chain X residue 309 ASP Chi-restraints excluded: chain X residue 391 THR Chi-restraints excluded: chain X residue 467 SER Chi-restraints excluded: chain X residue 486 MET Chi-restraints excluded: chain X residue 496 TRP Chi-restraints excluded: chain X residue 505 ASN Chi-restraints excluded: chain X residue 509 VAL Chi-restraints excluded: chain Y residue 52 ASN Chi-restraints excluded: chain Y residue 70 ILE Chi-restraints excluded: chain Y residue 75 ASP Chi-restraints excluded: chain Y residue 116 VAL Chi-restraints excluded: chain Y residue 131 SER Chi-restraints excluded: chain Y residue 166 TRP Chi-restraints excluded: chain Y residue 176 ASP Chi-restraints excluded: chain Y residue 202 VAL Chi-restraints excluded: chain Y residue 210 THR Chi-restraints excluded: chain Y residue 268 ILE Chi-restraints excluded: chain Y residue 275 ASP Chi-restraints excluded: chain Z residue 18 VAL Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 53 MET Chi-restraints excluded: chain Z residue 58 ASP Chi-restraints excluded: chain Z residue 76 ARG Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 94 ILE Chi-restraints excluded: chain Z residue 132 LYS Chi-restraints excluded: chain Z residue 138 VAL Chi-restraints excluded: chain Z residue 149 ASP Chi-restraints excluded: chain Z residue 156 TYR Chi-restraints excluded: chain BA residue 16 ASN Chi-restraints excluded: chain BA residue 28 TYR Chi-restraints excluded: chain BA residue 35 CYS Chi-restraints excluded: chain BA residue 68 VAL Chi-restraints excluded: chain BA residue 84 SER Chi-restraints excluded: chain BA residue 141 VAL Chi-restraints excluded: chain BB residue 11 SER Chi-restraints excluded: chain BB residue 38 LEU Chi-restraints excluded: chain BB residue 64 ASN Chi-restraints excluded: chain BB residue 70 ASN Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 48 LEU Chi-restraints excluded: chain Aw residue 61 CYS Chi-restraints excluded: chain Aw residue 109 GLU Chi-restraints excluded: chain Aw residue 121 GLU Chi-restraints excluded: chain Aw residue 122 ASP Chi-restraints excluded: chain Aw residue 173 ILE Chi-restraints excluded: chain Aw residue 180 VAL Chi-restraints excluded: chain Aw residue 182 THR Chi-restraints excluded: chain Bj residue 27 SER Chi-restraints excluded: chain Bj residue 39 VAL Chi-restraints excluded: chain Bj residue 43 LEU Chi-restraints excluded: chain Bj residue 55 MET Chi-restraints excluded: chain Bj residue 82 LEU Chi-restraints excluded: chain Bj residue 93 ARG Chi-restraints excluded: chain Bj residue 97 PHE Chi-restraints excluded: chain Bj residue 136 VAL Chi-restraints excluded: chain Bj residue 166 VAL Chi-restraints excluded: chain An residue 88 VAL Chi-restraints excluded: chain An residue 169 PHE Chi-restraints excluded: chain An residue 197 LEU Chi-restraints excluded: chain An residue 237 LEU Chi-restraints excluded: chain An residue 244 VAL Chi-restraints excluded: chain An residue 287 THR Chi-restraints excluded: chain An residue 304 ASP Chi-restraints excluded: chain Al residue 40 ASP Chi-restraints excluded: chain Al residue 106 VAL Chi-restraints excluded: chain Al residue 118 ILE Chi-restraints excluded: chain Al residue 164 HIS Chi-restraints excluded: chain Al residue 186 LEU Chi-restraints excluded: chain Al residue 208 GLU Chi-restraints excluded: chain Al residue 247 VAL Chi-restraints excluded: chain Al residue 254 ASP Chi-restraints excluded: chain Al residue 255 THR Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 274 VAL Chi-restraints excluded: chain Al residue 283 HIS Chi-restraints excluded: chain Al residue 287 TRP Chi-restraints excluded: chain Al residue 293 ASN Chi-restraints excluded: chain Al residue 297 HIS Chi-restraints excluded: chain BI residue 84 MET Chi-restraints excluded: chain BI residue 110 GLU Chi-restraints excluded: chain BI residue 154 VAL Chi-restraints excluded: chain BI residue 160 VAL Chi-restraints excluded: chain BI residue 166 VAL Chi-restraints excluded: chain BI residue 200 THR Chi-restraints excluded: chain BI residue 226 THR Chi-restraints excluded: chain BI residue 235 ASP Chi-restraints excluded: chain BI residue 237 TRP Chi-restraints excluded: chain BI residue 249 THR Chi-restraints excluded: chain BI residue 253 GLU Chi-restraints excluded: chain BI residue 263 CYS Chi-restraints excluded: chain Az residue 60 HIS Chi-restraints excluded: chain Az residue 86 ILE Chi-restraints excluded: chain Az residue 100 ASP Chi-restraints excluded: chain Az residue 101 LEU Chi-restraints excluded: chain Az residue 117 MET Chi-restraints excluded: chain Az residue 120 LYS Chi-restraints excluded: chain At residue 29 ASP Chi-restraints excluded: chain At residue 37 SER Chi-restraints excluded: chain At residue 41 THR Chi-restraints excluded: chain At residue 70 MET Chi-restraints excluded: chain At residue 72 LEU Chi-restraints excluded: chain At residue 89 ILE Chi-restraints excluded: chain At residue 92 ASP Chi-restraints excluded: chain At residue 111 LEU Chi-restraints excluded: chain BC residue 24 THR Chi-restraints excluded: chain BC residue 49 ASN Chi-restraints excluded: chain BC residue 67 ASN Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain BC residue 73 HIS Chi-restraints excluded: chain BC residue 93 THR Chi-restraints excluded: chain BC residue 95 LEU Chi-restraints excluded: chain BC residue 124 GLU Chi-restraints excluded: chain BC residue 132 ILE Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ab residue 92 ASP Chi-restraints excluded: chain Ab residue 112 THR Chi-restraints excluded: chain Ab residue 162 ASP Chi-restraints excluded: chain Ab residue 192 THR Chi-restraints excluded: chain Ab residue 193 ASP Chi-restraints excluded: chain Ab residue 225 VAL Chi-restraints excluded: chain Ab residue 236 ILE Chi-restraints excluded: chain Ab residue 248 GLU Chi-restraints excluded: chain Ab residue 258 LEU Chi-restraints excluded: chain Ai residue 31 MET Chi-restraints excluded: chain Ai residue 73 VAL Chi-restraints excluded: chain Ai residue 83 THR Chi-restraints excluded: chain Ai residue 108 ASP Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ai residue 175 TYR Chi-restraints excluded: chain Ai residue 194 MET Chi-restraints excluded: chain Ai residue 240 THR Chi-restraints excluded: chain Ai residue 252 LEU Chi-restraints excluded: chain Ai residue 390 THR Chi-restraints excluded: chain Ai residue 436 VAL Chi-restraints excluded: chain Ai residue 450 LEU Chi-restraints excluded: chain Ai residue 469 ASP Chi-restraints excluded: chain Ai residue 478 THR Chi-restraints excluded: chain Ap residue 70 ASN Chi-restraints excluded: chain Ap residue 88 ILE Chi-restraints excluded: chain Ap residue 89 VAL Chi-restraints excluded: chain Ap residue 109 VAL Chi-restraints excluded: chain Ap residue 116 VAL Chi-restraints excluded: chain Ap residue 125 THR Chi-restraints excluded: chain Ap residue 160 TYR Chi-restraints excluded: chain Ap residue 191 ARG Chi-restraints excluded: chain Ap residue 199 ASP Chi-restraints excluded: chain Ap residue 210 VAL Chi-restraints excluded: chain Ap residue 215 TRP Chi-restraints excluded: chain Au residue 25 ASN Chi-restraints excluded: chain Au residue 39 ASN Chi-restraints excluded: chain Au residue 61 PHE Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 95 ILE Chi-restraints excluded: chain Au residue 115 THR Chi-restraints excluded: chain Au residue 125 GLU Chi-restraints excluded: chain Au residue 126 LYS Chi-restraints excluded: chain Au residue 140 LEU Chi-restraints excluded: chain Au residue 169 VAL Chi-restraints excluded: chain Au residue 180 ASP Chi-restraints excluded: chain Aa residue 23 ASN Chi-restraints excluded: chain Aa residue 33 ASN Chi-restraints excluded: chain Aa residue 47 SER Chi-restraints excluded: chain Aa residue 87 THR Chi-restraints excluded: chain Aa residue 105 VAL Chi-restraints excluded: chain Aa residue 133 THR Chi-restraints excluded: chain Aa residue 146 ILE Chi-restraints excluded: chain Aa residue 153 GLU Chi-restraints excluded: chain Aa residue 157 LEU Chi-restraints excluded: chain Aa residue 165 MET Chi-restraints excluded: chain Aa residue 191 THR Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain Ao residue 44 LEU Chi-restraints excluded: chain Ao residue 72 ASN Chi-restraints excluded: chain Ao residue 73 HIS Chi-restraints excluded: chain Ao residue 115 TYR Chi-restraints excluded: chain Ao residue 146 TRP Chi-restraints excluded: chain Ao residue 188 VAL Chi-restraints excluded: chain Ao residue 201 SER Chi-restraints excluded: chain Ao residue 203 ASP Chi-restraints excluded: chain Ao residue 259 THR Chi-restraints excluded: chain BM residue 13 THR Chi-restraints excluded: chain BM residue 14 THR Chi-restraints excluded: chain BM residue 74 HIS Chi-restraints excluded: chain BM residue 104 ASP Chi-restraints excluded: chain BM residue 109 THR Chi-restraints excluded: chain BM residue 129 LEU Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain BM residue 189 VAL Chi-restraints excluded: chain BM residue 192 LEU Chi-restraints excluded: chain BM residue 263 ARG Chi-restraints excluded: chain BM residue 330 SER Chi-restraints excluded: chain BM residue 366 VAL Chi-restraints excluded: chain Ar residue 22 ILE Chi-restraints excluded: chain Ar residue 57 VAL Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Ar residue 64 HIS Chi-restraints excluded: chain Ar residue 69 CYS Chi-restraints excluded: chain Ar residue 73 ASP Chi-restraints excluded: chain Ar residue 109 LEU Chi-restraints excluded: chain Ar residue 186 ASN Chi-restraints excluded: chain Aj residue 107 ILE Chi-restraints excluded: chain Aj residue 108 THR Chi-restraints excluded: chain Aj residue 112 THR Chi-restraints excluded: chain Aj residue 204 VAL Chi-restraints excluded: chain Aj residue 259 THR Chi-restraints excluded: chain Aj residue 263 THR Chi-restraints excluded: chain Aj residue 280 VAL Chi-restraints excluded: chain Aj residue 291 LEU Chi-restraints excluded: chain Aj residue 336 LEU Chi-restraints excluded: chain Aj residue 346 GLU Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 362 LEU Chi-restraints excluded: chain Aj residue 410 THR Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain Aj residue 424 ASN Chi-restraints excluded: chain Aj residue 463 VAL Chi-restraints excluded: chain BH residue 45 VAL Chi-restraints excluded: chain BH residue 104 VAL Chi-restraints excluded: chain BH residue 113 ASP Chi-restraints excluded: chain BH residue 127 THR Chi-restraints excluded: chain BH residue 167 GLU Chi-restraints excluded: chain BH residue 173 VAL Chi-restraints excluded: chain BH residue 180 CYS Chi-restraints excluded: chain BH residue 184 VAL Chi-restraints excluded: chain BH residue 224 LEU Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Am residue 19 HIS Chi-restraints excluded: chain Am residue 27 LEU Chi-restraints excluded: chain Am residue 67 THR Chi-restraints excluded: chain Am residue 83 GLU Chi-restraints excluded: chain Am residue 169 GLU Chi-restraints excluded: chain Am residue 252 MET Chi-restraints excluded: chain Am residue 285 HIS Chi-restraints excluded: chain Am residue 296 THR Chi-restraints excluded: chain Am residue 310 LEU Chi-restraints excluded: chain Am residue 324 ILE Chi-restraints excluded: chain Am residue 325 PHE Chi-restraints excluded: chain Aq residue 1 MET Chi-restraints excluded: chain Aq residue 2 LEU Chi-restraints excluded: chain Aq residue 17 THR Chi-restraints excluded: chain Aq residue 43 GLN Chi-restraints excluded: chain Aq residue 50 VAL Chi-restraints excluded: chain Aq residue 61 GLN Chi-restraints excluded: chain Aq residue 91 THR Chi-restraints excluded: chain Aq residue 93 GLN Chi-restraints excluded: chain Aq residue 126 VAL Chi-restraints excluded: chain Aq residue 219 ILE Chi-restraints excluded: chain Aq residue 221 THR Chi-restraints excluded: chain Aq residue 224 VAL Chi-restraints excluded: chain Aq residue 280 LEU Chi-restraints excluded: chain Aq residue 286 MET Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain BE residue 45 VAL Chi-restraints excluded: chain BE residue 46 SER Chi-restraints excluded: chain BE residue 51 VAL Chi-restraints excluded: chain BE residue 57 THR Chi-restraints excluded: chain BE residue 109 VAL Chi-restraints excluded: chain Ak residue 1 MET Chi-restraints excluded: chain Ak residue 27 LEU Chi-restraints excluded: chain Ak residue 55 ASP Chi-restraints excluded: chain Ak residue 65 VAL Chi-restraints excluded: chain Ak residue 71 ASN Chi-restraints excluded: chain Ak residue 95 LEU Chi-restraints excluded: chain Ak residue 98 SER Chi-restraints excluded: chain Ak residue 120 LEU Chi-restraints excluded: chain Ak residue 177 VAL Chi-restraints excluded: chain Ak residue 222 VAL Chi-restraints excluded: chain Ak residue 245 VAL Chi-restraints excluded: chain BP residue -33 SER Chi-restraints excluded: chain BP residue -4 THR Chi-restraints excluded: chain BP residue -3 HIS Chi-restraints excluded: chain BP residue 0 TRP Chi-restraints excluded: chain BP residue 21 ASP Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 72 THR Chi-restraints excluded: chain BP residue 74 GLU Chi-restraints excluded: chain BP residue 86 LEU Chi-restraints excluded: chain BP residue 140 THR Chi-restraints excluded: chain BP residue 184 LYS Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain Ad residue 151 VAL Chi-restraints excluded: chain Ad residue 200 LEU Chi-restraints excluded: chain Ad residue 206 THR Chi-restraints excluded: chain Ad residue 218 VAL Chi-restraints excluded: chain Ad residue 220 ASN Chi-restraints excluded: chain Ad residue 236 LEU Chi-restraints excluded: chain BF residue 33 ASP Chi-restraints excluded: chain BF residue 51 LYS Chi-restraints excluded: chain BF residue 53 LEU Chi-restraints excluded: chain Av residue 26 ASP Chi-restraints excluded: chain Av residue 39 THR Chi-restraints excluded: chain Av residue 42 THR Chi-restraints excluded: chain Av residue 54 MET Chi-restraints excluded: chain Av residue 55 HIS Chi-restraints excluded: chain Av residue 62 GLU Chi-restraints excluded: chain Av residue 66 MET Chi-restraints excluded: chain Av residue 69 VAL Chi-restraints excluded: chain Av residue 71 ASP Chi-restraints excluded: chain Av residue 90 ILE Chi-restraints excluded: chain Av residue 98 VAL Chi-restraints excluded: chain Af residue 79 SER Chi-restraints excluded: chain Af residue 87 LEU Chi-restraints excluded: chain Af residue 94 VAL Chi-restraints excluded: chain Af residue 116 VAL Chi-restraints excluded: chain Af residue 141 SER Chi-restraints excluded: chain Af residue 145 VAL Chi-restraints excluded: chain As residue 56 ASP Chi-restraints excluded: chain As residue 71 THR Chi-restraints excluded: chain As residue 74 THR Chi-restraints excluded: chain As residue 85 HIS Chi-restraints excluded: chain Ae residue 9 THR Chi-restraints excluded: chain Ae residue 13 LEU Chi-restraints excluded: chain Ae residue 25 LEU Chi-restraints excluded: chain Ae residue 42 VAL Chi-restraints excluded: chain Ae residue 182 THR Chi-restraints excluded: chain Ae residue 195 THR Chi-restraints excluded: chain Ae residue 247 ILE Chi-restraints excluded: chain Ae residue 250 VAL Chi-restraints excluded: chain Ae residue 254 ASP Chi-restraints excluded: chain Ae residue 255 LEU Chi-restraints excluded: chain Ac residue 31 THR Chi-restraints excluded: chain Ac residue 75 LEU Chi-restraints excluded: chain Ac residue 103 ASP Chi-restraints excluded: chain Ac residue 104 ILE Chi-restraints excluded: chain Ac residue 105 LEU Chi-restraints excluded: chain Ac residue 129 VAL Chi-restraints excluded: chain Ac residue 135 THR Chi-restraints excluded: chain Ac residue 183 ILE Chi-restraints excluded: chain Ac residue 188 ARG Chi-restraints excluded: chain Ac residue 222 THR Chi-restraints excluded: chain Ac residue 226 LYS Chi-restraints excluded: chain Ah residue 79 THR Chi-restraints excluded: chain Ah residue 80 GLU Chi-restraints excluded: chain Ah residue 81 LEU Chi-restraints excluded: chain Ah residue 110 LEU Chi-restraints excluded: chain Ah residue 112 TYR Chi-restraints excluded: chain Ah residue 122 ILE Chi-restraints excluded: chain Ah residue 135 LEU Chi-restraints excluded: chain Ah residue 165 TYR Chi-restraints excluded: chain Ah residue 198 MET Chi-restraints excluded: chain Ah residue 260 THR Chi-restraints excluded: chain Ah residue 264 VAL Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 297 HIS Chi-restraints excluded: chain Ah residue 312 VAL Chi-restraints excluded: chain Ah residue 378 ILE Chi-restraints excluded: chain Ah residue 385 GLN Chi-restraints excluded: chain Ah residue 462 HIS Chi-restraints excluded: chain Ah residue 498 ARG Chi-restraints excluded: chain BD residue 34 LEU Chi-restraints excluded: chain BD residue 58 VAL Chi-restraints excluded: chain BD residue 59 VAL Chi-restraints excluded: chain BD residue 69 VAL Chi-restraints excluded: chain BD residue 89 THR Chi-restraints excluded: chain BD residue 97 LEU Chi-restraints excluded: chain Ay residue 36 ILE Chi-restraints excluded: chain Ay residue 62 CYS Chi-restraints excluded: chain Ay residue 129 LEU Chi-restraints excluded: chain Ay residue 160 VAL Chi-restraints excluded: chain Ay residue 173 LYS Chi-restraints excluded: chain Ag residue 48 TYR Chi-restraints excluded: chain Ag residue 58 LEU Chi-restraints excluded: chain Ag residue 59 GLU Chi-restraints excluded: chain Ag residue 67 THR Chi-restraints excluded: chain Ag residue 147 ARG Chi-restraints excluded: chain Ag residue 151 ASP Chi-restraints excluded: chain Ag residue 165 ILE Chi-restraints excluded: chain Ag residue 231 LEU Chi-restraints excluded: chain Ag residue 235 THR Chi-restraints excluded: chain Ax residue 73 THR Chi-restraints excluded: chain Ax residue 90 THR Chi-restraints excluded: chain Ax residue 94 ASP Chi-restraints excluded: chain Ax residue 112 ILE Chi-restraints excluded: chain Ax residue 133 THR Chi-restraints excluded: chain Ax residue 208 MET Chi-restraints excluded: chain BL residue 71 VAL Chi-restraints excluded: chain BL residue 96 ASN Chi-restraints excluded: chain BL residue 115 TYR Chi-restraints excluded: chain BL residue 122 THR Chi-restraints excluded: chain BL residue 129 LEU Chi-restraints excluded: chain BL residue 152 GLN Chi-restraints excluded: chain BL residue 159 LEU Chi-restraints excluded: chain BL residue 172 LEU Chi-restraints excluded: chain BL residue 177 TYR Chi-restraints excluded: chain BL residue 242 THR Chi-restraints excluded: chain BL residue 263 GLU Chi-restraints excluded: chain BL residue 305 HIS Chi-restraints excluded: chain BL residue 311 VAL Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 340 VAL Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BL residue 365 LEU Chi-restraints excluded: chain BO residue 68 CYS Chi-restraints excluded: chain BO residue 90 HIS Chi-restraints excluded: chain BO residue 105 ARG Chi-restraints excluded: chain BO residue 125 ILE Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BO residue 136 THR Chi-restraints excluded: chain BO residue 145 THR Chi-restraints excluded: chain BO residue 150 ASN Chi-restraints excluded: chain BO residue 151 THR Chi-restraints excluded: chain BO residue 160 VAL Chi-restraints excluded: chain BO residue 190 VAL Chi-restraints excluded: chain BG residue 1280 LEU Chi-restraints excluded: chain BG residue 1282 THR Chi-restraints excluded: chain BG residue 1284 THR Chi-restraints excluded: chain BG residue 1333 ILE Chi-restraints excluded: chain BG residue 1339 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 939 optimal weight: 0.0010 chunk 606 optimal weight: 20.0000 chunk 906 optimal weight: 0.3980 chunk 457 optimal weight: 20.0000 chunk 298 optimal weight: 3.9990 chunk 294 optimal weight: 0.6980 chunk 965 optimal weight: 9.9990 chunk 1034 optimal weight: 2.9990 chunk 750 optimal weight: 9.9990 chunk 141 optimal weight: 0.9980 chunk 1193 optimal weight: 4.9990 overall best weight: 1.0188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 10 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 72 HIS ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 ASN ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 70 GLN F 21 GLN ** F 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 222 ASN G 287 ASN ** G 310 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 HIS ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 212 HIS ** P 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 61 GLN P 166 ASN Q 164 GLN ** S 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 20 GLN V 35 HIS V 38 GLN X 250 GLN ** X 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aw 89 HIS ** An 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Az 19 GLN Az 39 ASN ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ai 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Au 167 HIS ** Aa 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 123 GLN ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ar 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 165 ASN ** Aj 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 82 HIS BH 136 ASN ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 25 ASN ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BP 3 HIS ** Ad 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** As 85 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 405 HIS BD 43 ASN BD 48 GLN ** Ag 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 71 ASN ** BO 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG1274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG1339 ASN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7713 moved from start: 0.3504 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 149607 Z= 0.188 Angle : 0.699 17.913 207965 Z= 0.353 Chirality : 0.043 0.424 23014 Planarity : 0.005 0.164 23123 Dihedral : 20.298 179.916 32848 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 17.94 Ramachandran Plot: Outliers : 0.15 % Allowed : 9.53 % Favored : 90.31 % Rotamer: Outliers : 4.28 % Allowed : 24.22 % Favored : 71.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.41 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.41 (0.07), residues: 14352 helix: -1.21 (0.07), residues: 4807 sheet: -2.00 (0.15), residues: 1057 loop : -1.81 (0.07), residues: 8488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRPAm 260 HIS 0.036 0.001 HIS J 79 PHE 0.063 0.002 PHEAq 84 TYR 0.041 0.001 TYRAr 19 ARG 0.014 0.000 ARG U 100 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3037 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 536 poor density : 2501 time to evaluate : 10.798 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: A 41 LEU cc_start: 0.7903 (tp) cc_final: 0.7658 (tp) REVERT: A 169 ARG cc_start: 0.7442 (ttt-90) cc_final: 0.6965 (ttm170) REVERT: A 276 MET cc_start: 0.8118 (OUTLIER) cc_final: 0.7595 (mtp) REVERT: A 282 LYS cc_start: 0.8580 (mtmt) cc_final: 0.7812 (mttp) REVERT: A 364 LEU cc_start: 0.8286 (OUTLIER) cc_final: 0.7915 (mt) REVERT: B 2 TYR cc_start: 0.7132 (t80) cc_final: 0.6847 (t80) REVERT: B 161 MET cc_start: -0.1475 (ttt) cc_final: -0.3221 (mtm) REVERT: D 101 ARG cc_start: 0.8476 (OUTLIER) cc_final: 0.7931 (tpp-160) REVERT: D 108 MET cc_start: 0.7968 (mtp) cc_final: 0.7552 (mtt) REVERT: D 123 ARG cc_start: 0.3546 (mtt90) cc_final: 0.3129 (ttt180) REVERT: D 132 MET cc_start: 0.5371 (mpp) cc_final: 0.5127 (tmm) REVERT: E 70 GLN cc_start: 0.7866 (OUTLIER) cc_final: 0.7432 (tt0) REVERT: E 283 ARG cc_start: 0.7665 (mmp80) cc_final: 0.7417 (mmp80) REVERT: E 317 LYS cc_start: 0.7271 (mmtm) cc_final: 0.7032 (mttp) REVERT: F 113 ARG cc_start: 0.5014 (OUTLIER) cc_final: 0.4395 (mmp80) REVERT: F 170 MET cc_start: 0.7958 (mtt) cc_final: 0.7617 (mtt) REVERT: G 144 GLU cc_start: 0.7435 (tp30) cc_final: 0.7093 (tp30) REVERT: G 145 ARG cc_start: 0.7869 (OUTLIER) cc_final: 0.7024 (ttm170) REVERT: G 150 ARG cc_start: 0.8605 (OUTLIER) cc_final: 0.8215 (tpt-90) REVERT: G 175 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8559 (tp) REVERT: G 365 ASP cc_start: 0.7453 (t0) cc_final: 0.7250 (t0) REVERT: H 63 GLN cc_start: 0.8119 (mt0) cc_final: 0.7850 (mt0) REVERT: I 16 MET cc_start: 0.7644 (tpp) cc_final: 0.7367 (tpp) REVERT: J 21 PHE cc_start: 0.8736 (OUTLIER) cc_final: 0.8113 (t80) REVERT: J 27 SER cc_start: 0.9209 (m) cc_final: 0.8657 (p) REVERT: J 122 PHE cc_start: 0.8025 (t80) cc_final: 0.7149 (m-10) REVERT: J 137 LEU cc_start: 0.8579 (OUTLIER) cc_final: 0.8318 (mm) REVERT: K 16 GLU cc_start: 0.7914 (mp0) cc_final: 0.7497 (mp0) REVERT: K 57 TRP cc_start: 0.9114 (OUTLIER) cc_final: 0.7613 (t-100) REVERT: K 156 VAL cc_start: 0.8976 (t) cc_final: 0.8610 (p) REVERT: L 52 GLN cc_start: 0.7915 (mm-40) cc_final: 0.6997 (mm-40) REVERT: N 148 ASP cc_start: 0.7628 (t0) cc_final: 0.7194 (t0) REVERT: O 38 LYS cc_start: 0.8771 (ptmm) cc_final: 0.8424 (ptmm) REVERT: O 52 ASN cc_start: 0.7886 (p0) cc_final: 0.7558 (p0) REVERT: O 273 MET cc_start: 0.8085 (mmm) cc_final: 0.7564 (ttm) REVERT: O 320 ARG cc_start: 0.7734 (mmp-170) cc_final: 0.7390 (mmp-170) REVERT: P 26 ARG cc_start: 0.8043 (mtp85) cc_final: 0.7660 (ttm170) REVERT: P 28 LYS cc_start: 0.8955 (mmtt) cc_final: 0.8697 (mmtt) REVERT: P 162 PHE cc_start: 0.8327 (m-80) cc_final: 0.8106 (m-80) REVERT: Q 32 ASN cc_start: 0.8145 (m110) cc_final: 0.7787 (m110) REVERT: Q 84 GLU cc_start: 0.7698 (pp20) cc_final: 0.7417 (pp20) REVERT: Q 156 ILE cc_start: 0.9262 (tp) cc_final: 0.8869 (tp) REVERT: S 316 ASP cc_start: 0.6722 (p0) cc_final: 0.6345 (p0) REVERT: S 317 GLU cc_start: 0.7318 (mt-10) cc_final: 0.7018 (mt-10) REVERT: S 352 MET cc_start: 0.8106 (OUTLIER) cc_final: 0.7706 (mmm) REVERT: S 370 MET cc_start: 0.7359 (mtp) cc_final: 0.7132 (mtp) REVERT: S 389 GLN cc_start: 0.7466 (mt0) cc_final: 0.7162 (tm-30) REVERT: T 37 GLN cc_start: 0.8433 (mm-40) cc_final: 0.8217 (mt0) REVERT: U 59 GLU cc_start: 0.8233 (mp0) cc_final: 0.7954 (mp0) REVERT: X 56 LYS cc_start: 0.8398 (mtmt) cc_final: 0.7820 (tmmt) REVERT: X 473 ASP cc_start: 0.7168 (t70) cc_final: 0.6575 (p0) REVERT: Z 143 ASN cc_start: 0.7873 (t0) cc_final: 0.7441 (t0) REVERT: Z 156 TYR cc_start: 0.8206 (OUTLIER) cc_final: 0.7380 (p90) REVERT: BA 28 TYR cc_start: 0.5696 (OUTLIER) cc_final: 0.5460 (p90) REVERT: BA 113 MET cc_start: 0.6372 (ptp) cc_final: 0.5999 (ptp) REVERT: Aw 19 ASN cc_start: 0.6914 (p0) cc_final: 0.6362 (p0) REVERT: Aw 96 ARG cc_start: 0.8418 (mtp180) cc_final: 0.8097 (mtm-85) REVERT: Aw 121 GLU cc_start: 0.5938 (OUTLIER) cc_final: 0.5692 (mt-10) REVERT: Bj 64 TYR cc_start: 0.8042 (t80) cc_final: 0.7620 (t80) REVERT: Bj 67 GLU cc_start: 0.7407 (pm20) cc_final: 0.7176 (pm20) REVERT: An 176 GLU cc_start: 0.6877 (pp20) cc_final: 0.6199 (pp20) REVERT: An 289 LEU cc_start: 0.8541 (mt) cc_final: 0.8289 (mt) REVERT: Al 79 MET cc_start: 0.7693 (mtm) cc_final: 0.7421 (ptm) REVERT: Al 186 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.8208 (mt) REVERT: Al 242 ASN cc_start: 0.8355 (p0) cc_final: 0.8127 (p0) REVERT: Al 258 GLU cc_start: 0.8767 (OUTLIER) cc_final: 0.8353 (pm20) REVERT: Al 268 TYR cc_start: 0.8131 (OUTLIER) cc_final: 0.7209 (m-80) REVERT: Az 120 LYS cc_start: 0.8562 (OUTLIER) cc_final: 0.7928 (tppt) REVERT: At 114 GLN cc_start: 0.8284 (mm-40) cc_final: 0.7858 (mm-40) REVERT: BC 95 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8533 (tt) REVERT: BC 102 MET cc_start: 0.8219 (tmm) cc_final: 0.7887 (ttt) REVERT: BC 113 LYS cc_start: 0.8629 (tttt) cc_final: 0.8183 (ttpp) REVERT: Ab 85 ARG cc_start: 0.8595 (mtp85) cc_final: 0.8343 (mtp180) REVERT: Ai 268 MET cc_start: 0.7556 (mmm) cc_final: 0.7338 (mmp) REVERT: Ap 160 TYR cc_start: 0.6745 (OUTLIER) cc_final: 0.6108 (m-80) REVERT: Ap 191 ARG cc_start: 0.7761 (OUTLIER) cc_final: 0.7176 (ttm110) REVERT: Ap 209 LYS cc_start: 0.7325 (mmtm) cc_final: 0.7044 (mmtm) REVERT: Au 125 GLU cc_start: 0.7886 (OUTLIER) cc_final: 0.7589 (mt-10) REVERT: Aa 46 MET cc_start: 0.6526 (tmt) cc_final: 0.5943 (tmt) REVERT: Aa 153 GLU cc_start: 0.5651 (OUTLIER) cc_final: 0.5447 (pt0) REVERT: Aa 165 MET cc_start: 0.8011 (OUTLIER) cc_final: 0.7641 (mpp) REVERT: Ao 33 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8719 (mt) REVERT: Ao 150 ASP cc_start: 0.7573 (t0) cc_final: 0.7353 (t70) REVERT: Ao 169 ASP cc_start: 0.6595 (t0) cc_final: 0.5371 (t70) REVERT: Ao 202 ARG cc_start: 0.8222 (tpt170) cc_final: 0.7885 (tpp-160) REVERT: Ao 229 GLU cc_start: 0.6788 (mm-30) cc_final: 0.6550 (mm-30) REVERT: Ao 281 MET cc_start: 0.8089 (ttm) cc_final: 0.7766 (tpp) REVERT: BM 14 THR cc_start: 0.5600 (OUTLIER) cc_final: 0.5340 (m) REVERT: BM 129 LEU cc_start: 0.6301 (OUTLIER) cc_final: 0.5754 (mt) REVERT: BM 177 ARG cc_start: 0.4458 (tpt170) cc_final: 0.3626 (tpt-90) REVERT: BM 371 TRP cc_start: 0.3599 (m100) cc_final: 0.2824 (m-90) REVERT: BM 379 ASP cc_start: 0.5262 (m-30) cc_final: 0.5022 (p0) REVERT: Ar 22 ILE cc_start: 0.9173 (OUTLIER) cc_final: 0.8670 (tt) REVERT: Ar 64 HIS cc_start: 0.7699 (OUTLIER) cc_final: 0.7164 (m170) REVERT: Ar 89 ASP cc_start: 0.7499 (m-30) cc_final: 0.7276 (m-30) REVERT: Ar 113 ARG cc_start: 0.7419 (mmt90) cc_final: 0.7217 (mmt-90) REVERT: Ar 193 MET cc_start: 0.8485 (mtm) cc_final: 0.8174 (mtm) REVERT: Aj 346 GLU cc_start: 0.8318 (OUTLIER) cc_final: 0.8071 (mt-10) REVERT: Aj 398 PHE cc_start: 0.7831 (m-10) cc_final: 0.7305 (m-10) REVERT: BH 57 GLU cc_start: 0.8092 (tp30) cc_final: 0.7746 (tp30) REVERT: BH 122 LYS cc_start: 0.7916 (mttt) cc_final: 0.7048 (pttt) REVERT: BH 154 ARG cc_start: 0.7313 (mmm160) cc_final: 0.7100 (mmm-85) REVERT: Am 32 LYS cc_start: 0.4810 (tptp) cc_final: 0.4254 (tptm) REVERT: Am 216 MET cc_start: 0.7959 (mmm) cc_final: 0.7603 (mmm) REVERT: Am 256 MET cc_start: 0.8716 (tpp) cc_final: 0.8068 (tpp) REVERT: Am 324 ILE cc_start: 0.7311 (mm) cc_final: 0.7005 (mm) REVERT: Aq 1 MET cc_start: 0.5123 (OUTLIER) cc_final: 0.4633 (ttm) REVERT: Aq 10 TYR cc_start: 0.8392 (m-80) cc_final: 0.8154 (m-10) REVERT: Aq 60 ARG cc_start: 0.7807 (mmm160) cc_final: 0.7306 (ptp-170) REVERT: Aq 135 ILE cc_start: 0.9177 (mt) cc_final: 0.8967 (mp) REVERT: Aq 314 LYS cc_start: 0.8066 (tppt) cc_final: 0.7507 (tptp) REVERT: Aq 339 ARG cc_start: 0.8481 (ttt-90) cc_final: 0.8161 (ttt-90) REVERT: Ak 177 VAL cc_start: 0.8028 (OUTLIER) cc_final: 0.7769 (m) REVERT: BP -21 TYR cc_start: 0.8008 (m-80) cc_final: 0.7779 (m-80) REVERT: BP 10 TYR cc_start: 0.6095 (p90) cc_final: 0.5581 (p90) REVERT: BP 175 MET cc_start: 0.6627 (ppp) cc_final: 0.5923 (ppp) REVERT: Ad 34 MET cc_start: 0.6052 (tpt) cc_final: 0.5512 (tpt) REVERT: Ad 171 TYR cc_start: 0.8849 (m-80) cc_final: 0.8270 (m-80) REVERT: Ad 190 GLU cc_start: 0.7087 (mm-30) cc_final: 0.6877 (mm-30) REVERT: BF 51 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.8162 (mtmm) REVERT: Af 129 GLU cc_start: 0.8065 (tm-30) cc_final: 0.7817 (tt0) REVERT: Af 144 THR cc_start: 0.8438 (t) cc_final: 0.8054 (m) REVERT: As 63 HIS cc_start: 0.7409 (m170) cc_final: 0.7156 (m170) REVERT: As 79 LEU cc_start: 0.8567 (mt) cc_final: 0.8310 (mp) REVERT: As 80 ASP cc_start: 0.8030 (m-30) cc_final: 0.7701 (m-30) REVERT: Ae 27 ARG cc_start: 0.8127 (mmm-85) cc_final: 0.7865 (mmm-85) REVERT: Ae 202 ASP cc_start: 0.7636 (p0) cc_final: 0.7358 (p0) REVERT: Ae 285 TYR cc_start: 0.8217 (OUTLIER) cc_final: 0.7549 (m-80) REVERT: Ac 127 MET cc_start: 0.8393 (mmm) cc_final: 0.8095 (tpp) REVERT: Ah 71 ARG cc_start: 0.5988 (ttt180) cc_final: 0.5754 (ttt-90) REVERT: Ah 297 HIS cc_start: 0.6347 (OUTLIER) cc_final: 0.5264 (m-70) REVERT: Ah 385 GLN cc_start: 0.7633 (OUTLIER) cc_final: 0.7186 (mt0) REVERT: Ay 51 TRP cc_start: 0.8633 (OUTLIER) cc_final: 0.7010 (m-90) REVERT: Ay 173 LYS cc_start: 0.8227 (OUTLIER) cc_final: 0.7773 (pttp) REVERT: Ag 22 THR cc_start: 0.9137 (m) cc_final: 0.8844 (p) REVERT: Ag 67 THR cc_start: 0.8857 (OUTLIER) cc_final: 0.8629 (p) REVERT: Ag 121 TYR cc_start: 0.8875 (t80) cc_final: 0.8363 (t80) REVERT: Ag 151 ASP cc_start: 0.7995 (OUTLIER) cc_final: 0.7597 (t0) REVERT: Ax 173 ARG cc_start: 0.7840 (mpt-90) cc_final: 0.7528 (mmt90) REVERT: BL 172 LEU cc_start: 0.9395 (OUTLIER) cc_final: 0.9186 (pp) REVERT: BL 177 TYR cc_start: 0.8753 (OUTLIER) cc_final: 0.8289 (m-10) REVERT: BO 87 ARG cc_start: 0.6778 (ttp-170) cc_final: 0.4461 (mtp180) REVERT: BO 88 PHE cc_start: 0.6496 (m-80) cc_final: 0.6236 (m-80) REVERT: BO 119 ARG cc_start: 0.7001 (mmp-170) cc_final: 0.6680 (mmp-170) REVERT: BO 150 ASN cc_start: 0.8089 (OUTLIER) cc_final: 0.7642 (p0) REVERT: BO 173 HIS cc_start: 0.7391 (p-80) cc_final: 0.7189 (p-80) outliers start: 536 outliers final: 376 residues processed: 2853 average time/residue: 1.2448 time to fit residues: 6138.9349 Evaluate side-chains 2726 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 2306 time to evaluate : 10.618 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 ASP Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 276 MET Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 393 VAL Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain B residue 11 ASP Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 119 GLU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 340 MET Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 66 GLU Chi-restraints excluded: chain C residue 67 ASN Chi-restraints excluded: chain C residue 121 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 174 ILE Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 87 TYR Chi-restraints excluded: chain D residue 100 ASP Chi-restraints excluded: chain D residue 101 ARG Chi-restraints excluded: chain E residue 41 VAL Chi-restraints excluded: chain E residue 70 GLN Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 194 ILE Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 263 ASN Chi-restraints excluded: chain F residue 47 MET Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain F residue 113 ARG Chi-restraints excluded: chain F residue 117 THR Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 90 ILE Chi-restraints excluded: chain G residue 132 ASP Chi-restraints excluded: chain G residue 142 TRP Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 153 LEU Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 209 ARG Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain H residue 37 PHE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 161 VAL Chi-restraints excluded: chain I residue 32 SER Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 130 ASP Chi-restraints excluded: chain J residue 4 THR Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 21 PHE Chi-restraints excluded: chain J residue 46 TRP Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 103 TRP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 57 TRP Chi-restraints excluded: chain K residue 71 HIS Chi-restraints excluded: chain K residue 114 CYS Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain L residue 8 THR Chi-restraints excluded: chain L residue 17 ILE Chi-restraints excluded: chain L residue 80 THR Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 169 VAL Chi-restraints excluded: chain M residue 94 GLU Chi-restraints excluded: chain M residue 105 VAL Chi-restraints excluded: chain M residue 143 TRP Chi-restraints excluded: chain M residue 148 ILE Chi-restraints excluded: chain M residue 242 VAL Chi-restraints excluded: chain N residue 57 ILE Chi-restraints excluded: chain N residue 83 ASP Chi-restraints excluded: chain N residue 85 ARG Chi-restraints excluded: chain N residue 99 SER Chi-restraints excluded: chain N residue 173 ASP Chi-restraints excluded: chain N residue 212 ILE Chi-restraints excluded: chain N residue 217 ASP Chi-restraints excluded: chain N residue 232 VAL Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 30 TYR Chi-restraints excluded: chain O residue 31 ARG Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 166 ILE Chi-restraints excluded: chain O residue 188 VAL Chi-restraints excluded: chain O residue 203 VAL Chi-restraints excluded: chain O residue 212 HIS Chi-restraints excluded: chain O residue 268 ASP Chi-restraints excluded: chain O residue 316 ASP Chi-restraints excluded: chain O residue 322 THR Chi-restraints excluded: chain O residue 323 GLU Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 49 GLN Chi-restraints excluded: chain P residue 53 PHE Chi-restraints excluded: chain P residue 60 ARG Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain P residue 142 HIS Chi-restraints excluded: chain P residue 164 ASP Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 19 THR Chi-restraints excluded: chain Q residue 42 TRP Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 108 ILE Chi-restraints excluded: chain Q residue 114 LEU Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain R residue 145 LEU Chi-restraints excluded: chain R residue 284 LYS Chi-restraints excluded: chain R residue 332 VAL Chi-restraints excluded: chain R residue 335 THR Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 469 THR Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain S residue 352 MET Chi-restraints excluded: chain S residue 381 GLU Chi-restraints excluded: chain U residue 26 ILE Chi-restraints excluded: chain V residue 46 GLU Chi-restraints excluded: chain V residue 47 MET Chi-restraints excluded: chain V residue 97 ILE Chi-restraints excluded: chain W residue 67 ASP Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 64 HIS Chi-restraints excluded: chain X residue 77 ASP Chi-restraints excluded: chain X residue 124 ASP Chi-restraints excluded: chain X residue 125 HIS Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 224 VAL Chi-restraints excluded: chain X residue 267 ASP Chi-restraints excluded: chain X residue 279 HIS Chi-restraints excluded: chain X residue 300 VAL Chi-restraints excluded: chain X residue 391 THR Chi-restraints excluded: chain X residue 496 TRP Chi-restraints excluded: chain X residue 509 VAL Chi-restraints excluded: chain Y residue 52 ASN Chi-restraints excluded: chain Y residue 75 ASP Chi-restraints excluded: chain Y residue 116 VAL Chi-restraints excluded: chain Y residue 176 ASP Chi-restraints excluded: chain Y residue 210 THR Chi-restraints excluded: chain Y residue 275 ASP Chi-restraints excluded: chain Z residue 18 VAL Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 58 ASP Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 132 LYS Chi-restraints excluded: chain Z residue 149 ASP Chi-restraints excluded: chain Z residue 156 TYR Chi-restraints excluded: chain BA residue 16 ASN Chi-restraints excluded: chain BA residue 28 TYR Chi-restraints excluded: chain BA residue 141 VAL Chi-restraints excluded: chain BB residue 38 LEU Chi-restraints excluded: chain BB residue 70 ASN Chi-restraints excluded: chain BB residue 71 ASP Chi-restraints excluded: chain Aw residue 61 CYS Chi-restraints excluded: chain Aw residue 109 GLU Chi-restraints excluded: chain Aw residue 121 GLU Chi-restraints excluded: chain Aw residue 122 ASP Chi-restraints excluded: chain Aw residue 173 ILE Chi-restraints excluded: chain Aw residue 182 THR Chi-restraints excluded: chain Bj residue 27 SER Chi-restraints excluded: chain Bj residue 39 VAL Chi-restraints excluded: chain Bj residue 97 PHE Chi-restraints excluded: chain Bj residue 136 VAL Chi-restraints excluded: chain Bj residue 166 VAL Chi-restraints excluded: chain An residue 88 VAL Chi-restraints excluded: chain An residue 169 PHE Chi-restraints excluded: chain An residue 197 LEU Chi-restraints excluded: chain An residue 287 THR Chi-restraints excluded: chain Al residue 164 HIS Chi-restraints excluded: chain Al residue 186 LEU Chi-restraints excluded: chain Al residue 208 GLU Chi-restraints excluded: chain Al residue 254 ASP Chi-restraints excluded: chain Al residue 258 GLU Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 287 TRP Chi-restraints excluded: chain Al residue 293 ASN Chi-restraints excluded: chain BI residue 84 MET Chi-restraints excluded: chain BI residue 154 VAL Chi-restraints excluded: chain BI residue 166 VAL Chi-restraints excluded: chain BI residue 200 THR Chi-restraints excluded: chain BI residue 226 THR Chi-restraints excluded: chain Az residue 86 ILE Chi-restraints excluded: chain Az residue 100 ASP Chi-restraints excluded: chain Az residue 101 LEU Chi-restraints excluded: chain Az residue 120 LYS Chi-restraints excluded: chain At residue 29 ASP Chi-restraints excluded: chain At residue 37 SER Chi-restraints excluded: chain At residue 41 THR Chi-restraints excluded: chain At residue 70 MET Chi-restraints excluded: chain At residue 72 LEU Chi-restraints excluded: chain At residue 89 ILE Chi-restraints excluded: chain At residue 92 ASP Chi-restraints excluded: chain At residue 111 LEU Chi-restraints excluded: chain BC residue 24 THR Chi-restraints excluded: chain BC residue 67 ASN Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain BC residue 95 LEU Chi-restraints excluded: chain BC residue 124 GLU Chi-restraints excluded: chain BC residue 132 ILE Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ab residue 92 ASP Chi-restraints excluded: chain Ab residue 192 THR Chi-restraints excluded: chain Ab residue 193 ASP Chi-restraints excluded: chain Ab residue 225 VAL Chi-restraints excluded: chain Ab residue 236 ILE Chi-restraints excluded: chain Ab residue 248 GLU Chi-restraints excluded: chain Ai residue 31 MET Chi-restraints excluded: chain Ai residue 73 VAL Chi-restraints excluded: chain Ai residue 83 THR Chi-restraints excluded: chain Ai residue 108 ASP Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ai residue 175 TYR Chi-restraints excluded: chain Ai residue 240 THR Chi-restraints excluded: chain Ai residue 252 LEU Chi-restraints excluded: chain Ai residue 436 VAL Chi-restraints excluded: chain Ai residue 453 GLU Chi-restraints excluded: chain Ai residue 469 ASP Chi-restraints excluded: chain Ai residue 478 THR Chi-restraints excluded: chain Ap residue 70 ASN Chi-restraints excluded: chain Ap residue 73 CYS Chi-restraints excluded: chain Ap residue 88 ILE Chi-restraints excluded: chain Ap residue 109 VAL Chi-restraints excluded: chain Ap residue 125 THR Chi-restraints excluded: chain Ap residue 160 TYR Chi-restraints excluded: chain Ap residue 176 PHE Chi-restraints excluded: chain Ap residue 191 ARG Chi-restraints excluded: chain Ap residue 198 MET Chi-restraints excluded: chain Ap residue 199 ASP Chi-restraints excluded: chain Ap residue 215 TRP Chi-restraints excluded: chain Au residue 25 ASN Chi-restraints excluded: chain Au residue 31 SER Chi-restraints excluded: chain Au residue 39 ASN Chi-restraints excluded: chain Au residue 61 PHE Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 95 ILE Chi-restraints excluded: chain Au residue 125 GLU Chi-restraints excluded: chain Au residue 140 LEU Chi-restraints excluded: chain Au residue 169 VAL Chi-restraints excluded: chain Aa residue 33 ASN Chi-restraints excluded: chain Aa residue 153 GLU Chi-restraints excluded: chain Aa residue 157 LEU Chi-restraints excluded: chain Aa residue 165 MET Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain Ao residue 72 ASN Chi-restraints excluded: chain Ao residue 73 HIS Chi-restraints excluded: chain Ao residue 115 TYR Chi-restraints excluded: chain Ao residue 146 TRP Chi-restraints excluded: chain Ao residue 155 LEU Chi-restraints excluded: chain Ao residue 188 VAL Chi-restraints excluded: chain Ao residue 201 SER Chi-restraints excluded: chain Ao residue 203 ASP Chi-restraints excluded: chain BM residue 14 THR Chi-restraints excluded: chain BM residue 74 HIS Chi-restraints excluded: chain BM residue 104 ASP Chi-restraints excluded: chain BM residue 109 THR Chi-restraints excluded: chain BM residue 129 LEU Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain BM residue 192 LEU Chi-restraints excluded: chain BM residue 263 ARG Chi-restraints excluded: chain BM residue 366 VAL Chi-restraints excluded: chain Ar residue 19 TYR Chi-restraints excluded: chain Ar residue 22 ILE Chi-restraints excluded: chain Ar residue 57 VAL Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Ar residue 64 HIS Chi-restraints excluded: chain Ar residue 69 CYS Chi-restraints excluded: chain Ar residue 73 ASP Chi-restraints excluded: chain Ar residue 186 ASN Chi-restraints excluded: chain Aj residue 107 ILE Chi-restraints excluded: chain Aj residue 135 VAL Chi-restraints excluded: chain Aj residue 259 THR Chi-restraints excluded: chain Aj residue 263 THR Chi-restraints excluded: chain Aj residue 280 VAL Chi-restraints excluded: chain Aj residue 291 LEU Chi-restraints excluded: chain Aj residue 336 LEU Chi-restraints excluded: chain Aj residue 346 GLU Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 362 LEU Chi-restraints excluded: chain Aj residue 410 THR Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain Aj residue 424 ASN Chi-restraints excluded: chain Aj residue 453 ILE Chi-restraints excluded: chain Aj residue 463 VAL Chi-restraints excluded: chain BH residue 45 VAL Chi-restraints excluded: chain BH residue 113 ASP Chi-restraints excluded: chain BH residue 180 CYS Chi-restraints excluded: chain BH residue 184 VAL Chi-restraints excluded: chain BH residue 224 LEU Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Am residue 19 HIS Chi-restraints excluded: chain Am residue 27 LEU Chi-restraints excluded: chain Am residue 83 GLU Chi-restraints excluded: chain Am residue 310 LEU Chi-restraints excluded: chain Am residue 325 PHE Chi-restraints excluded: chain Aq residue 1 MET Chi-restraints excluded: chain Aq residue 2 LEU Chi-restraints excluded: chain Aq residue 50 VAL Chi-restraints excluded: chain Aq residue 61 GLN Chi-restraints excluded: chain Aq residue 221 THR Chi-restraints excluded: chain Aq residue 280 LEU Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain BE residue 45 VAL Chi-restraints excluded: chain BE residue 46 SER Chi-restraints excluded: chain BE residue 51 VAL Chi-restraints excluded: chain BE residue 57 THR Chi-restraints excluded: chain BE residue 109 VAL Chi-restraints excluded: chain Ak residue 1 MET Chi-restraints excluded: chain Ak residue 27 LEU Chi-restraints excluded: chain Ak residue 55 ASP Chi-restraints excluded: chain Ak residue 71 ASN Chi-restraints excluded: chain Ak residue 95 LEU Chi-restraints excluded: chain Ak residue 98 SER Chi-restraints excluded: chain Ak residue 177 VAL Chi-restraints excluded: chain Ak residue 222 VAL Chi-restraints excluded: chain BP residue -4 THR Chi-restraints excluded: chain BP residue -3 HIS Chi-restraints excluded: chain BP residue 21 ASP Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 86 LEU Chi-restraints excluded: chain BP residue 184 LYS Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain Ad residue 193 MET Chi-restraints excluded: chain Ad residue 200 LEU Chi-restraints excluded: chain Ad residue 218 VAL Chi-restraints excluded: chain Ad residue 236 LEU Chi-restraints excluded: chain BF residue 33 ASP Chi-restraints excluded: chain BF residue 51 LYS Chi-restraints excluded: chain Av residue 42 THR Chi-restraints excluded: chain Av residue 55 HIS Chi-restraints excluded: chain Av residue 66 MET Chi-restraints excluded: chain Av residue 69 VAL Chi-restraints excluded: chain Av residue 90 ILE Chi-restraints excluded: chain Av residue 131 THR Chi-restraints excluded: chain Av residue 159 LEU Chi-restraints excluded: chain Af residue 94 VAL Chi-restraints excluded: chain Af residue 116 VAL Chi-restraints excluded: chain Af residue 141 SER Chi-restraints excluded: chain Af residue 145 VAL Chi-restraints excluded: chain As residue 56 ASP Chi-restraints excluded: chain As residue 74 THR Chi-restraints excluded: chain Ae residue 9 THR Chi-restraints excluded: chain Ae residue 13 LEU Chi-restraints excluded: chain Ae residue 25 LEU Chi-restraints excluded: chain Ae residue 182 THR Chi-restraints excluded: chain Ae residue 195 THR Chi-restraints excluded: chain Ae residue 243 VAL Chi-restraints excluded: chain Ae residue 250 VAL Chi-restraints excluded: chain Ae residue 254 ASP Chi-restraints excluded: chain Ae residue 255 LEU Chi-restraints excluded: chain Ae residue 285 TYR Chi-restraints excluded: chain Ac residue 31 THR Chi-restraints excluded: chain Ac residue 75 LEU Chi-restraints excluded: chain Ac residue 104 ILE Chi-restraints excluded: chain Ac residue 105 LEU Chi-restraints excluded: chain Ac residue 183 ILE Chi-restraints excluded: chain Ac residue 188 ARG Chi-restraints excluded: chain Ah residue 79 THR Chi-restraints excluded: chain Ah residue 80 GLU Chi-restraints excluded: chain Ah residue 81 LEU Chi-restraints excluded: chain Ah residue 110 LEU Chi-restraints excluded: chain Ah residue 135 LEU Chi-restraints excluded: chain Ah residue 165 TYR Chi-restraints excluded: chain Ah residue 260 THR Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 297 HIS Chi-restraints excluded: chain Ah residue 385 GLN Chi-restraints excluded: chain Ah residue 460 TYR Chi-restraints excluded: chain Ah residue 462 HIS Chi-restraints excluded: chain Ah residue 498 ARG Chi-restraints excluded: chain BD residue 58 VAL Chi-restraints excluded: chain BD residue 59 VAL Chi-restraints excluded: chain Ay residue 51 TRP Chi-restraints excluded: chain Ay residue 62 CYS Chi-restraints excluded: chain Ay residue 129 LEU Chi-restraints excluded: chain Ay residue 173 LYS Chi-restraints excluded: chain Ag residue 48 TYR Chi-restraints excluded: chain Ag residue 58 LEU Chi-restraints excluded: chain Ag residue 67 THR Chi-restraints excluded: chain Ag residue 151 ASP Chi-restraints excluded: chain Ag residue 231 LEU Chi-restraints excluded: chain Ag residue 235 THR Chi-restraints excluded: chain Ax residue 73 THR Chi-restraints excluded: chain Ax residue 90 THR Chi-restraints excluded: chain Ax residue 103 VAL Chi-restraints excluded: chain Ax residue 123 VAL Chi-restraints excluded: chain BL residue 96 ASN Chi-restraints excluded: chain BL residue 115 TYR Chi-restraints excluded: chain BL residue 122 THR Chi-restraints excluded: chain BL residue 152 GLN Chi-restraints excluded: chain BL residue 159 LEU Chi-restraints excluded: chain BL residue 162 VAL Chi-restraints excluded: chain BL residue 172 LEU Chi-restraints excluded: chain BL residue 177 TYR Chi-restraints excluded: chain BL residue 263 GLU Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 340 VAL Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BO residue 36 ILE Chi-restraints excluded: chain BO residue 68 CYS Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BO residue 136 THR Chi-restraints excluded: chain BO residue 150 ASN Chi-restraints excluded: chain BO residue 160 VAL Chi-restraints excluded: chain BO residue 190 VAL Chi-restraints excluded: chain BG residue 1280 LEU Chi-restraints excluded: chain BG residue 1282 THR Chi-restraints excluded: chain BG residue 1284 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 1380 optimal weight: 3.9990 chunk 1454 optimal weight: 20.0000 chunk 1326 optimal weight: 6.9990 chunk 1414 optimal weight: 9.9990 chunk 1453 optimal weight: 40.0000 chunk 851 optimal weight: 9.9990 chunk 616 optimal weight: 10.0000 chunk 1110 optimal weight: 0.0170 chunk 434 optimal weight: 3.9990 chunk 1278 optimal weight: 9.9990 chunk 1337 optimal weight: 9.9990 overall best weight: 5.0026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 ASN ** C 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 70 GLN F 21 GLN ** F 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 143 GLN ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 300 GLN G 310 HIS ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 HIS K 46 GLN ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 212 HIS ** P 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 142 HIS Q 98 GLN Q 119 GLN Q 164 GLN ** S 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 384 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 38 GLN X 250 GLN ** X 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 95 GLN BB 64 ASN ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Az 19 GLN Az 39 ASN ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 90 GLN ** Ab 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 115 ASN ** Ap 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 114 GLN ** Ar 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 136 ASN ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Am 312 HIS ** Aq 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 27 HIS Ad 220 ASN ** Av 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** As 85 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 257 GLN ** Ac 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 144 ASN ** Ah 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 43 ASN BD 48 GLN ** Ag 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 176 HIS BG1328 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7805 moved from start: 0.3375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.092 149607 Z= 0.347 Angle : 0.762 22.480 207965 Z= 0.384 Chirality : 0.046 0.371 23014 Planarity : 0.006 0.186 23123 Dihedral : 20.305 179.808 32839 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 20.09 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.83 % Favored : 88.98 % Rotamer: Outliers : 4.26 % Allowed : 24.86 % Favored : 70.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.41 % Twisted General : 0.15 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.44 (0.07), residues: 14352 helix: -1.22 (0.07), residues: 4807 sheet: -2.05 (0.15), residues: 1059 loop : -1.83 (0.07), residues: 8486 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.074 0.002 TRPBP 0 HIS 0.025 0.001 HIS O 212 PHE 0.057 0.002 PHEAq 84 TYR 0.053 0.002 TYRAr 19 ARG 0.012 0.001 ARG N 85 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2839 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 2305 time to evaluate : 10.748 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: A 41 LEU cc_start: 0.7904 (tp) cc_final: 0.7644 (tp) REVERT: A 122 GLU cc_start: 0.7391 (OUTLIER) cc_final: 0.6867 (mp0) REVERT: A 169 ARG cc_start: 0.7376 (ttt-90) cc_final: 0.6970 (ttm170) REVERT: A 276 MET cc_start: 0.8397 (OUTLIER) cc_final: 0.7795 (mtp) REVERT: A 282 LYS cc_start: 0.8678 (mtmt) cc_final: 0.7810 (mttp) REVERT: A 364 LEU cc_start: 0.8329 (OUTLIER) cc_final: 0.7969 (mt) REVERT: B 161 MET cc_start: -0.1266 (ttt) cc_final: -0.3136 (mtm) REVERT: D 123 ARG cc_start: 0.3062 (mtt90) cc_final: 0.2740 (ttt180) REVERT: E 283 ARG cc_start: 0.7703 (mmp80) cc_final: 0.7448 (mmp80) REVERT: E 317 LYS cc_start: 0.7307 (mmtm) cc_final: 0.7044 (mttp) REVERT: F 113 ARG cc_start: 0.6218 (OUTLIER) cc_final: 0.4602 (ttp-170) REVERT: G 144 GLU cc_start: 0.7508 (tp30) cc_final: 0.7157 (tp30) REVERT: G 150 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8268 (tpt-90) REVERT: G 286 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7739 (mt-10) REVERT: H 63 GLN cc_start: 0.8197 (mt0) cc_final: 0.7923 (mt0) REVERT: I 16 MET cc_start: 0.7664 (tpp) cc_final: 0.7370 (tpp) REVERT: J 21 PHE cc_start: 0.8806 (OUTLIER) cc_final: 0.8210 (t80) REVERT: J 27 SER cc_start: 0.9261 (m) cc_final: 0.8692 (p) REVERT: J 122 PHE cc_start: 0.8110 (t80) cc_final: 0.7220 (m-10) REVERT: J 137 LEU cc_start: 0.8682 (OUTLIER) cc_final: 0.8338 (mm) REVERT: K 11 TYR cc_start: 0.8658 (t80) cc_final: 0.8276 (t80) REVERT: K 16 GLU cc_start: 0.7935 (mp0) cc_final: 0.7475 (mp0) REVERT: K 25 ARG cc_start: 0.6649 (mtt180) cc_final: 0.6247 (mtt90) REVERT: K 46 GLN cc_start: 0.7254 (mm-40) cc_final: 0.7007 (mm110) REVERT: K 57 TRP cc_start: 0.9165 (OUTLIER) cc_final: 0.7671 (t-100) REVERT: N 148 ASP cc_start: 0.7731 (t0) cc_final: 0.7229 (t0) REVERT: O 38 LYS cc_start: 0.8872 (ptmm) cc_final: 0.8463 (ptmm) REVERT: O 52 ASN cc_start: 0.7965 (p0) cc_final: 0.7682 (p0) REVERT: O 273 MET cc_start: 0.8124 (OUTLIER) cc_final: 0.7606 (ttm) REVERT: P 26 ARG cc_start: 0.7995 (mtp85) cc_final: 0.7680 (ttm170) REVERT: P 28 LYS cc_start: 0.8982 (mmtt) cc_final: 0.8715 (mmtt) REVERT: P 162 PHE cc_start: 0.8411 (m-80) cc_final: 0.8162 (m-80) REVERT: Q 32 ASN cc_start: 0.8207 (m110) cc_final: 0.7891 (m110) REVERT: Q 84 GLU cc_start: 0.7742 (pp20) cc_final: 0.7461 (pp20) REVERT: Q 156 ILE cc_start: 0.9255 (tp) cc_final: 0.8866 (tp) REVERT: R 119 LYS cc_start: 0.9051 (OUTLIER) cc_final: 0.8839 (mtmt) REVERT: S 316 ASP cc_start: 0.6683 (p0) cc_final: 0.6290 (p0) REVERT: S 352 MET cc_start: 0.8315 (OUTLIER) cc_final: 0.7969 (mmm) REVERT: S 389 GLN cc_start: 0.7546 (mt0) cc_final: 0.7183 (tm-30) REVERT: X 56 LYS cc_start: 0.8486 (mtmt) cc_final: 0.7887 (tmmt) REVERT: X 499 ARG cc_start: 0.8300 (mtm110) cc_final: 0.7743 (mtm180) REVERT: Y 59 LYS cc_start: 0.8323 (mmtm) cc_final: 0.7762 (mmmt) REVERT: Z 143 ASN cc_start: 0.7990 (t0) cc_final: 0.7572 (t0) REVERT: Z 156 TYR cc_start: 0.8341 (OUTLIER) cc_final: 0.7501 (p90) REVERT: BA 28 TYR cc_start: 0.5959 (OUTLIER) cc_final: 0.5585 (p90) REVERT: BA 113 MET cc_start: 0.6498 (ptp) cc_final: 0.6232 (ptp) REVERT: Aw 19 ASN cc_start: 0.7051 (p0) cc_final: 0.6424 (p0) REVERT: Aw 96 ARG cc_start: 0.8461 (mtp180) cc_final: 0.8081 (mtm-85) REVERT: Aw 121 GLU cc_start: 0.6098 (OUTLIER) cc_final: 0.5830 (mt-10) REVERT: An 176 GLU cc_start: 0.7112 (pp20) cc_final: 0.6272 (pp20) REVERT: An 289 LEU cc_start: 0.8725 (mt) cc_final: 0.8373 (mt) REVERT: An 304 ASP cc_start: 0.7343 (OUTLIER) cc_final: 0.7029 (m-30) REVERT: Al 242 ASN cc_start: 0.8618 (p0) cc_final: 0.8345 (p0) REVERT: Al 268 TYR cc_start: 0.8223 (OUTLIER) cc_final: 0.7286 (m-80) REVERT: BI 124 GLN cc_start: 0.6743 (tt0) cc_final: 0.6417 (mt0) REVERT: Az 120 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.7960 (tppt) REVERT: At 57 MET cc_start: 0.8225 (tpp) cc_final: 0.8009 (mmm) REVERT: At 114 GLN cc_start: 0.8249 (mm-40) cc_final: 0.7858 (mm-40) REVERT: BC 95 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8685 (tt) REVERT: BC 102 MET cc_start: 0.8322 (tmm) cc_final: 0.7995 (ttt) REVERT: BC 113 LYS cc_start: 0.8558 (tttt) cc_final: 0.8161 (ttpp) REVERT: Ab 85 ARG cc_start: 0.8775 (mtp85) cc_final: 0.8300 (mtp180) REVERT: Ap 160 TYR cc_start: 0.7013 (OUTLIER) cc_final: 0.6116 (m-80) REVERT: Ap 191 ARG cc_start: 0.7796 (OUTLIER) cc_final: 0.7140 (ttm110) REVERT: Au 125 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7669 (mt-10) REVERT: Au 167 HIS cc_start: 0.8122 (OUTLIER) cc_final: 0.7685 (m90) REVERT: Aa 46 MET cc_start: 0.6289 (tmt) cc_final: 0.5763 (tmt) REVERT: Aa 153 GLU cc_start: 0.5966 (OUTLIER) cc_final: 0.5737 (pt0) REVERT: Aa 165 MET cc_start: 0.8026 (OUTLIER) cc_final: 0.7698 (mpp) REVERT: Ao 33 LEU cc_start: 0.9033 (OUTLIER) cc_final: 0.8739 (mm) REVERT: Ao 150 ASP cc_start: 0.7862 (t0) cc_final: 0.7590 (t70) REVERT: Ao 229 GLU cc_start: 0.6936 (mm-30) cc_final: 0.6476 (mm-30) REVERT: Ao 281 MET cc_start: 0.8082 (ttm) cc_final: 0.7689 (tpp) REVERT: BM 14 THR cc_start: 0.5671 (OUTLIER) cc_final: 0.5407 (m) REVERT: BM 141 ARG cc_start: 0.6527 (mmp-170) cc_final: 0.6120 (ptm160) REVERT: BM 177 ARG cc_start: 0.4437 (tpt170) cc_final: 0.3594 (tpt-90) REVERT: BM 287 TRP cc_start: 0.4617 (m100) cc_final: 0.4397 (m100) REVERT: BM 371 TRP cc_start: 0.3699 (m100) cc_final: 0.2829 (m-90) REVERT: Ar 22 ILE cc_start: 0.9144 (mm) cc_final: 0.8673 (tt) REVERT: Ar 64 HIS cc_start: 0.7707 (OUTLIER) cc_final: 0.7221 (m170) REVERT: Ar 89 ASP cc_start: 0.7640 (m-30) cc_final: 0.7391 (m-30) REVERT: Ar 113 ARG cc_start: 0.7712 (mmt90) cc_final: 0.7457 (mmt-90) REVERT: Ar 193 MET cc_start: 0.8565 (mtm) cc_final: 0.8217 (mtm) REVERT: Aj 114 TYR cc_start: 0.8933 (t80) cc_final: 0.8718 (t80) REVERT: Aj 346 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7954 (mt-10) REVERT: Aj 398 PHE cc_start: 0.7879 (m-10) cc_final: 0.7421 (m-10) REVERT: BH 57 GLU cc_start: 0.8130 (tp30) cc_final: 0.7537 (tp30) REVERT: BH 122 LYS cc_start: 0.7979 (mttt) cc_final: 0.7088 (pttt) REVERT: BH 154 ARG cc_start: 0.7439 (mmm160) cc_final: 0.7151 (mmm-85) REVERT: Am 32 LYS cc_start: 0.5076 (tptp) cc_final: 0.4396 (tptm) REVERT: Am 256 MET cc_start: 0.8808 (tpp) cc_final: 0.8136 (tpp) REVERT: Am 324 ILE cc_start: 0.7273 (OUTLIER) cc_final: 0.7006 (mm) REVERT: Aq 1 MET cc_start: 0.5253 (OUTLIER) cc_final: 0.4796 (ttm) REVERT: Aq 10 TYR cc_start: 0.8478 (m-80) cc_final: 0.8233 (m-10) REVERT: Aq 60 ARG cc_start: 0.7988 (mmm160) cc_final: 0.7443 (ptp-170) REVERT: BE 84 GLU cc_start: 0.7373 (mp0) cc_final: 0.6659 (mp0) REVERT: BP -21 TYR cc_start: 0.8064 (m-80) cc_final: 0.7861 (m-80) REVERT: BP 10 TYR cc_start: 0.6504 (p90) cc_final: 0.5792 (p90) REVERT: BP 81 GLU cc_start: 0.7643 (mm-30) cc_final: 0.7344 (tp30) REVERT: BP 149 ASP cc_start: 0.7613 (p0) cc_final: 0.7285 (p0) REVERT: BP 175 MET cc_start: 0.6903 (ppp) cc_final: 0.6069 (ppp) REVERT: Ad 34 MET cc_start: 0.6321 (tpt) cc_final: 0.5764 (tpt) REVERT: Ad 171 TYR cc_start: 0.8855 (m-80) cc_final: 0.8454 (m-80) REVERT: Ad 190 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6868 (mm-30) REVERT: BF 105 ARG cc_start: 0.7882 (mtt-85) cc_final: 0.7372 (tpp-160) REVERT: Af 72 GLU cc_start: 0.6733 (pm20) cc_final: 0.6474 (pm20) REVERT: Af 144 THR cc_start: 0.8548 (t) cc_final: 0.8100 (m) REVERT: As 63 HIS cc_start: 0.7495 (m170) cc_final: 0.7053 (m170) REVERT: As 80 ASP cc_start: 0.8063 (m-30) cc_final: 0.7777 (m-30) REVERT: Ah 128 THR cc_start: 0.9310 (p) cc_final: 0.8797 (p) REVERT: Ah 297 HIS cc_start: 0.6495 (OUTLIER) cc_final: 0.5309 (m-70) REVERT: Ah 385 GLN cc_start: 0.7700 (OUTLIER) cc_final: 0.7225 (mt0) REVERT: Ah 410 THR cc_start: 0.8570 (OUTLIER) cc_final: 0.8228 (p) REVERT: Ah 468 LEU cc_start: 0.8540 (mt) cc_final: 0.8043 (mp) REVERT: Ah 489 LEU cc_start: 0.8744 (tp) cc_final: 0.8204 (tp) REVERT: Ay 51 TRP cc_start: 0.8801 (OUTLIER) cc_final: 0.7397 (m-10) REVERT: Ay 173 LYS cc_start: 0.8234 (OUTLIER) cc_final: 0.7791 (pttp) REVERT: Ag 22 THR cc_start: 0.9236 (m) cc_final: 0.8914 (p) REVERT: Ag 67 THR cc_start: 0.8784 (OUTLIER) cc_final: 0.8573 (p) REVERT: Ag 151 ASP cc_start: 0.8080 (OUTLIER) cc_final: 0.7628 (t0) REVERT: Ag 168 TYR cc_start: 0.7418 (m-80) cc_final: 0.6632 (m-80) REVERT: BL 172 LEU cc_start: 0.9473 (OUTLIER) cc_final: 0.9265 (pp) REVERT: BL 177 TYR cc_start: 0.8806 (m-80) cc_final: 0.8339 (m-80) REVERT: BL 191 GLN cc_start: 0.8041 (mt0) cc_final: 0.7697 (mt0) REVERT: BO 87 ARG cc_start: 0.7164 (ttp-170) cc_final: 0.4680 (mtp180) REVERT: BO 88 PHE cc_start: 0.6848 (m-80) cc_final: 0.6495 (m-80) REVERT: BO 119 ARG cc_start: 0.6955 (mmp-170) cc_final: 0.6668 (mmp-170) REVERT: BO 150 ASN cc_start: 0.8169 (OUTLIER) cc_final: 0.7677 (p0) REVERT: BO 173 HIS cc_start: 0.7607 (p-80) cc_final: 0.7285 (p-80) outliers start: 534 outliers final: 442 residues processed: 2669 average time/residue: 1.2645 time to fit residues: 5855.7961 Evaluate side-chains 2725 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 481 poor density : 2244 time to evaluate : 10.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 ASP Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 122 GLU Chi-restraints excluded: chain A residue 276 MET Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 393 VAL Chi-restraints excluded: chain B residue 11 ASP Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 119 GLU Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 340 MET Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 44 ASP Chi-restraints excluded: chain C residue 121 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 174 ILE Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain D residue 28 ASP Chi-restraints excluded: chain D residue 39 GLN Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 87 TYR Chi-restraints excluded: chain D residue 100 ASP Chi-restraints excluded: chain D residue 101 ARG Chi-restraints excluded: chain D residue 113 VAL Chi-restraints excluded: chain E residue 38 ILE Chi-restraints excluded: chain E residue 41 VAL Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 194 ILE Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 263 ASN Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 47 MET Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain F residue 113 ARG Chi-restraints excluded: chain F residue 117 THR Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 90 ILE Chi-restraints excluded: chain G residue 132 ASP Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 153 LEU Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 209 ARG Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain H residue 37 PHE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 161 VAL Chi-restraints excluded: chain I residue 32 SER Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 130 ASP Chi-restraints excluded: chain I residue 156 ASP Chi-restraints excluded: chain J residue 4 THR Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 21 PHE Chi-restraints excluded: chain J residue 46 TRP Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 51 GLU Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 103 TRP Chi-restraints excluded: chain J residue 137 LEU Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 57 TRP Chi-restraints excluded: chain K residue 71 HIS Chi-restraints excluded: chain K residue 114 CYS Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain L residue 8 THR Chi-restraints excluded: chain L residue 17 ILE Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 80 THR Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 126 THR Chi-restraints excluded: chain L residue 169 VAL Chi-restraints excluded: chain M residue 94 GLU Chi-restraints excluded: chain M residue 105 VAL Chi-restraints excluded: chain M residue 143 TRP Chi-restraints excluded: chain M residue 148 ILE Chi-restraints excluded: chain M residue 242 VAL Chi-restraints excluded: chain N residue 57 ILE Chi-restraints excluded: chain N residue 83 ASP Chi-restraints excluded: chain N residue 85 ARG Chi-restraints excluded: chain N residue 108 LYS Chi-restraints excluded: chain N residue 173 ASP Chi-restraints excluded: chain N residue 212 ILE Chi-restraints excluded: chain N residue 217 ASP Chi-restraints excluded: chain N residue 227 SER Chi-restraints excluded: chain N residue 232 VAL Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 30 TYR Chi-restraints excluded: chain O residue 34 SER Chi-restraints excluded: chain O residue 100 THR Chi-restraints excluded: chain O residue 144 VAL Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 166 ILE Chi-restraints excluded: chain O residue 188 VAL Chi-restraints excluded: chain O residue 203 VAL Chi-restraints excluded: chain O residue 212 HIS Chi-restraints excluded: chain O residue 268 ASP Chi-restraints excluded: chain O residue 273 MET Chi-restraints excluded: chain O residue 316 ASP Chi-restraints excluded: chain O residue 322 THR Chi-restraints excluded: chain O residue 323 GLU Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 49 GLN Chi-restraints excluded: chain P residue 53 PHE Chi-restraints excluded: chain P residue 60 ARG Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain P residue 142 HIS Chi-restraints excluded: chain P residue 164 ASP Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 19 THR Chi-restraints excluded: chain Q residue 42 TRP Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 108 ILE Chi-restraints excluded: chain Q residue 114 LEU Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain Q residue 214 LEU Chi-restraints excluded: chain R residue 119 LYS Chi-restraints excluded: chain R residue 145 LEU Chi-restraints excluded: chain R residue 284 LYS Chi-restraints excluded: chain R residue 295 VAL Chi-restraints excluded: chain R residue 332 VAL Chi-restraints excluded: chain R residue 335 THR Chi-restraints excluded: chain R residue 348 LEU Chi-restraints excluded: chain R residue 469 THR Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain S residue 352 MET Chi-restraints excluded: chain S residue 381 GLU Chi-restraints excluded: chain S residue 384 HIS Chi-restraints excluded: chain U residue 26 ILE Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain V residue 18 THR Chi-restraints excluded: chain V residue 38 GLN Chi-restraints excluded: chain V residue 47 MET Chi-restraints excluded: chain V residue 97 ILE Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 64 HIS Chi-restraints excluded: chain X residue 77 ASP Chi-restraints excluded: chain X residue 124 ASP Chi-restraints excluded: chain X residue 125 HIS Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 224 VAL Chi-restraints excluded: chain X residue 267 ASP Chi-restraints excluded: chain X residue 279 HIS Chi-restraints excluded: chain X residue 300 VAL Chi-restraints excluded: chain X residue 391 THR Chi-restraints excluded: chain X residue 484 ARG Chi-restraints excluded: chain X residue 486 MET Chi-restraints excluded: chain X residue 496 TRP Chi-restraints excluded: chain X residue 505 ASN Chi-restraints excluded: chain X residue 509 VAL Chi-restraints excluded: chain Y residue 52 ASN Chi-restraints excluded: chain Y residue 75 ASP Chi-restraints excluded: chain Y residue 116 VAL Chi-restraints excluded: chain Y residue 176 ASP Chi-restraints excluded: chain Y residue 210 THR Chi-restraints excluded: chain Y residue 275 ASP Chi-restraints excluded: chain Z residue 18 VAL Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 58 ASP Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 132 LYS Chi-restraints excluded: chain Z residue 138 VAL Chi-restraints excluded: chain Z residue 149 ASP Chi-restraints excluded: chain Z residue 156 TYR Chi-restraints excluded: chain BA residue 16 ASN Chi-restraints excluded: chain BA residue 28 TYR Chi-restraints excluded: chain BA residue 52 MET Chi-restraints excluded: chain BA residue 69 ILE Chi-restraints excluded: chain BA residue 84 SER Chi-restraints excluded: chain BA residue 141 VAL Chi-restraints excluded: chain BB residue 38 LEU Chi-restraints excluded: chain BB residue 70 ASN Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 61 CYS Chi-restraints excluded: chain Aw residue 109 GLU Chi-restraints excluded: chain Aw residue 121 GLU Chi-restraints excluded: chain Aw residue 122 ASP Chi-restraints excluded: chain Aw residue 173 ILE Chi-restraints excluded: chain Aw residue 182 THR Chi-restraints excluded: chain Bj residue 27 SER Chi-restraints excluded: chain Bj residue 39 VAL Chi-restraints excluded: chain Bj residue 55 MET Chi-restraints excluded: chain Bj residue 73 SER Chi-restraints excluded: chain Bj residue 97 PHE Chi-restraints excluded: chain Bj residue 136 VAL Chi-restraints excluded: chain Bj residue 166 VAL Chi-restraints excluded: chain An residue 88 VAL Chi-restraints excluded: chain An residue 169 PHE Chi-restraints excluded: chain An residue 287 THR Chi-restraints excluded: chain An residue 304 ASP Chi-restraints excluded: chain Al residue 40 ASP Chi-restraints excluded: chain Al residue 141 GLU Chi-restraints excluded: chain Al residue 164 HIS Chi-restraints excluded: chain Al residue 208 GLU Chi-restraints excluded: chain Al residue 254 ASP Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 287 TRP Chi-restraints excluded: chain Al residue 293 ASN Chi-restraints excluded: chain BI residue 84 MET Chi-restraints excluded: chain BI residue 154 VAL Chi-restraints excluded: chain BI residue 166 VAL Chi-restraints excluded: chain BI residue 200 THR Chi-restraints excluded: chain BI residue 226 THR Chi-restraints excluded: chain BI residue 237 TRP Chi-restraints excluded: chain Az residue 86 ILE Chi-restraints excluded: chain Az residue 100 ASP Chi-restraints excluded: chain Az residue 101 LEU Chi-restraints excluded: chain Az residue 117 MET Chi-restraints excluded: chain Az residue 120 LYS Chi-restraints excluded: chain At residue 29 ASP Chi-restraints excluded: chain At residue 37 SER Chi-restraints excluded: chain At residue 41 THR Chi-restraints excluded: chain At residue 70 MET Chi-restraints excluded: chain At residue 72 LEU Chi-restraints excluded: chain At residue 89 ILE Chi-restraints excluded: chain At residue 92 ASP Chi-restraints excluded: chain At residue 111 LEU Chi-restraints excluded: chain BC residue 24 THR Chi-restraints excluded: chain BC residue 49 ASN Chi-restraints excluded: chain BC residue 67 ASN Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain BC residue 93 THR Chi-restraints excluded: chain BC residue 95 LEU Chi-restraints excluded: chain BC residue 124 GLU Chi-restraints excluded: chain BC residue 132 ILE Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ab residue 92 ASP Chi-restraints excluded: chain Ab residue 112 THR Chi-restraints excluded: chain Ab residue 192 THR Chi-restraints excluded: chain Ab residue 193 ASP Chi-restraints excluded: chain Ab residue 225 VAL Chi-restraints excluded: chain Ab residue 248 GLU Chi-restraints excluded: chain Ai residue 31 MET Chi-restraints excluded: chain Ai residue 51 ILE Chi-restraints excluded: chain Ai residue 73 VAL Chi-restraints excluded: chain Ai residue 99 ILE Chi-restraints excluded: chain Ai residue 108 ASP Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ai residue 175 TYR Chi-restraints excluded: chain Ai residue 240 THR Chi-restraints excluded: chain Ai residue 348 VAL Chi-restraints excluded: chain Ai residue 436 VAL Chi-restraints excluded: chain Ai residue 450 LEU Chi-restraints excluded: chain Ai residue 469 ASP Chi-restraints excluded: chain Ai residue 478 THR Chi-restraints excluded: chain Ap residue 70 ASN Chi-restraints excluded: chain Ap residue 73 CYS Chi-restraints excluded: chain Ap residue 88 ILE Chi-restraints excluded: chain Ap residue 89 VAL Chi-restraints excluded: chain Ap residue 109 VAL Chi-restraints excluded: chain Ap residue 125 THR Chi-restraints excluded: chain Ap residue 160 TYR Chi-restraints excluded: chain Ap residue 191 ARG Chi-restraints excluded: chain Ap residue 199 ASP Chi-restraints excluded: chain Ap residue 215 TRP Chi-restraints excluded: chain Au residue 25 ASN Chi-restraints excluded: chain Au residue 31 SER Chi-restraints excluded: chain Au residue 39 ASN Chi-restraints excluded: chain Au residue 61 PHE Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 95 ILE Chi-restraints excluded: chain Au residue 125 GLU Chi-restraints excluded: chain Au residue 140 LEU Chi-restraints excluded: chain Au residue 167 HIS Chi-restraints excluded: chain Au residue 169 VAL Chi-restraints excluded: chain Aa residue 33 ASN Chi-restraints excluded: chain Aa residue 153 GLU Chi-restraints excluded: chain Aa residue 157 LEU Chi-restraints excluded: chain Aa residue 165 MET Chi-restraints excluded: chain Aa residue 169 ILE Chi-restraints excluded: chain Aa residue 191 THR Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain Ao residue 72 ASN Chi-restraints excluded: chain Ao residue 73 HIS Chi-restraints excluded: chain Ao residue 115 TYR Chi-restraints excluded: chain Ao residue 146 TRP Chi-restraints excluded: chain Ao residue 155 LEU Chi-restraints excluded: chain Ao residue 188 VAL Chi-restraints excluded: chain Ao residue 203 ASP Chi-restraints excluded: chain Ao residue 259 THR Chi-restraints excluded: chain BM residue 14 THR Chi-restraints excluded: chain BM residue 74 HIS Chi-restraints excluded: chain BM residue 104 ASP Chi-restraints excluded: chain BM residue 109 THR Chi-restraints excluded: chain BM residue 114 VAL Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain BM residue 150 LEU Chi-restraints excluded: chain BM residue 155 TYR Chi-restraints excluded: chain BM residue 189 VAL Chi-restraints excluded: chain BM residue 192 LEU Chi-restraints excluded: chain BM residue 366 VAL Chi-restraints excluded: chain Ar residue 19 TYR Chi-restraints excluded: chain Ar residue 57 VAL Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Ar residue 64 HIS Chi-restraints excluded: chain Ar residue 69 CYS Chi-restraints excluded: chain Ar residue 73 ASP Chi-restraints excluded: chain Ar residue 186 ASN Chi-restraints excluded: chain Aj residue 107 ILE Chi-restraints excluded: chain Aj residue 108 THR Chi-restraints excluded: chain Aj residue 135 VAL Chi-restraints excluded: chain Aj residue 259 THR Chi-restraints excluded: chain Aj residue 263 THR Chi-restraints excluded: chain Aj residue 280 VAL Chi-restraints excluded: chain Aj residue 291 LEU Chi-restraints excluded: chain Aj residue 336 LEU Chi-restraints excluded: chain Aj residue 346 GLU Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 362 LEU Chi-restraints excluded: chain Aj residue 410 THR Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain Aj residue 424 ASN Chi-restraints excluded: chain Aj residue 463 VAL Chi-restraints excluded: chain Aj residue 467 VAL Chi-restraints excluded: chain BH residue 45 VAL Chi-restraints excluded: chain BH residue 167 GLU Chi-restraints excluded: chain BH residue 180 CYS Chi-restraints excluded: chain BH residue 184 VAL Chi-restraints excluded: chain BH residue 224 LEU Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Am residue 19 HIS Chi-restraints excluded: chain Am residue 27 LEU Chi-restraints excluded: chain Am residue 83 GLU Chi-restraints excluded: chain Am residue 285 HIS Chi-restraints excluded: chain Am residue 310 LEU Chi-restraints excluded: chain Am residue 324 ILE Chi-restraints excluded: chain Am residue 325 PHE Chi-restraints excluded: chain Aq residue 1 MET Chi-restraints excluded: chain Aq residue 2 LEU Chi-restraints excluded: chain Aq residue 50 VAL Chi-restraints excluded: chain Aq residue 93 GLN Chi-restraints excluded: chain Aq residue 126 VAL Chi-restraints excluded: chain Aq residue 133 ILE Chi-restraints excluded: chain Aq residue 221 THR Chi-restraints excluded: chain Aq residue 280 LEU Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain BE residue 45 VAL Chi-restraints excluded: chain BE residue 46 SER Chi-restraints excluded: chain BE residue 51 VAL Chi-restraints excluded: chain BE residue 57 THR Chi-restraints excluded: chain BE residue 109 VAL Chi-restraints excluded: chain Ak residue 1 MET Chi-restraints excluded: chain Ak residue 27 LEU Chi-restraints excluded: chain Ak residue 55 ASP Chi-restraints excluded: chain Ak residue 65 VAL Chi-restraints excluded: chain Ak residue 71 ASN Chi-restraints excluded: chain Ak residue 95 LEU Chi-restraints excluded: chain Ak residue 98 SER Chi-restraints excluded: chain Ak residue 177 VAL Chi-restraints excluded: chain Ak residue 222 VAL Chi-restraints excluded: chain BP residue -33 SER Chi-restraints excluded: chain BP residue -11 GLU Chi-restraints excluded: chain BP residue -4 THR Chi-restraints excluded: chain BP residue -3 HIS Chi-restraints excluded: chain BP residue 21 ASP Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 86 LEU Chi-restraints excluded: chain BP residue 184 LYS Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain Ad residue 193 MET Chi-restraints excluded: chain Ad residue 200 LEU Chi-restraints excluded: chain Ad residue 218 VAL Chi-restraints excluded: chain Ad residue 236 LEU Chi-restraints excluded: chain BF residue 33 ASP Chi-restraints excluded: chain BF residue 45 TYR Chi-restraints excluded: chain BF residue 51 LYS Chi-restraints excluded: chain Av residue 42 THR Chi-restraints excluded: chain Av residue 55 HIS Chi-restraints excluded: chain Av residue 66 MET Chi-restraints excluded: chain Av residue 69 VAL Chi-restraints excluded: chain Av residue 90 ILE Chi-restraints excluded: chain Av residue 98 VAL Chi-restraints excluded: chain Av residue 131 THR Chi-restraints excluded: chain Af residue 79 SER Chi-restraints excluded: chain Af residue 94 VAL Chi-restraints excluded: chain Af residue 116 VAL Chi-restraints excluded: chain Af residue 141 SER Chi-restraints excluded: chain Af residue 145 VAL Chi-restraints excluded: chain Af residue 151 SER Chi-restraints excluded: chain As residue 54 ASN Chi-restraints excluded: chain As residue 56 ASP Chi-restraints excluded: chain As residue 71 THR Chi-restraints excluded: chain As residue 74 THR Chi-restraints excluded: chain Ae residue 9 THR Chi-restraints excluded: chain Ae residue 13 LEU Chi-restraints excluded: chain Ae residue 25 LEU Chi-restraints excluded: chain Ae residue 42 VAL Chi-restraints excluded: chain Ae residue 182 THR Chi-restraints excluded: chain Ae residue 243 VAL Chi-restraints excluded: chain Ae residue 250 VAL Chi-restraints excluded: chain Ae residue 254 ASP Chi-restraints excluded: chain Ae residue 255 LEU Chi-restraints excluded: chain Ac residue 31 THR Chi-restraints excluded: chain Ac residue 75 LEU Chi-restraints excluded: chain Ac residue 103 ASP Chi-restraints excluded: chain Ac residue 104 ILE Chi-restraints excluded: chain Ac residue 105 LEU Chi-restraints excluded: chain Ac residue 183 ILE Chi-restraints excluded: chain Ac residue 188 ARG Chi-restraints excluded: chain Ac residue 226 LYS Chi-restraints excluded: chain Ah residue 79 THR Chi-restraints excluded: chain Ah residue 80 GLU Chi-restraints excluded: chain Ah residue 81 LEU Chi-restraints excluded: chain Ah residue 110 LEU Chi-restraints excluded: chain Ah residue 135 LEU Chi-restraints excluded: chain Ah residue 165 TYR Chi-restraints excluded: chain Ah residue 260 THR Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 297 HIS Chi-restraints excluded: chain Ah residue 385 GLN Chi-restraints excluded: chain Ah residue 410 THR Chi-restraints excluded: chain Ah residue 462 HIS Chi-restraints excluded: chain Ah residue 498 ARG Chi-restraints excluded: chain BD residue 34 LEU Chi-restraints excluded: chain BD residue 58 VAL Chi-restraints excluded: chain BD residue 59 VAL Chi-restraints excluded: chain BD residue 89 THR Chi-restraints excluded: chain Ay residue 51 TRP Chi-restraints excluded: chain Ay residue 62 CYS Chi-restraints excluded: chain Ay residue 129 LEU Chi-restraints excluded: chain Ay residue 173 LYS Chi-restraints excluded: chain Ag residue 48 TYR Chi-restraints excluded: chain Ag residue 58 LEU Chi-restraints excluded: chain Ag residue 67 THR Chi-restraints excluded: chain Ag residue 151 ASP Chi-restraints excluded: chain Ag residue 231 LEU Chi-restraints excluded: chain Ag residue 235 THR Chi-restraints excluded: chain Ax residue 73 THR Chi-restraints excluded: chain Ax residue 90 THR Chi-restraints excluded: chain Ax residue 94 ASP Chi-restraints excluded: chain Ax residue 117 ILE Chi-restraints excluded: chain Ax residue 123 VAL Chi-restraints excluded: chain Ax residue 208 MET Chi-restraints excluded: chain BL residue 71 VAL Chi-restraints excluded: chain BL residue 96 ASN Chi-restraints excluded: chain BL residue 115 TYR Chi-restraints excluded: chain BL residue 152 GLN Chi-restraints excluded: chain BL residue 159 LEU Chi-restraints excluded: chain BL residue 162 VAL Chi-restraints excluded: chain BL residue 172 LEU Chi-restraints excluded: chain BL residue 263 GLU Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 340 VAL Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BL residue 365 LEU Chi-restraints excluded: chain BO residue 36 ILE Chi-restraints excluded: chain BO residue 68 CYS Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BO residue 136 THR Chi-restraints excluded: chain BO residue 150 ASN Chi-restraints excluded: chain BO residue 151 THR Chi-restraints excluded: chain BO residue 160 VAL Chi-restraints excluded: chain BO residue 190 VAL Chi-restraints excluded: chain BG residue 1274 ASN Chi-restraints excluded: chain BG residue 1280 LEU Chi-restraints excluded: chain BG residue 1282 THR Chi-restraints excluded: chain BG residue 1284 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 1409 optimal weight: 10.0000 chunk 928 optimal weight: 3.9990 chunk 1495 optimal weight: 10.0000 chunk 913 optimal weight: 8.9990 chunk 709 optimal weight: 8.9990 chunk 1039 optimal weight: 5.9990 chunk 1569 optimal weight: 10.0000 chunk 1444 optimal weight: 40.0000 chunk 1249 optimal weight: 9.9990 chunk 129 optimal weight: 9.9990 chunk 965 optimal weight: 30.0000 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 21 GLN ** F 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 243 GLN G 287 ASN ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 HIS ** K 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 61 GLN Q 164 GLN ** S 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 384 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 174 GLN ** X 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 64 ASN ** Aw 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Al 298 ASN Az 39 ASN ** At 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 248 ASN ** Ap 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Au 15 GLN ** Au 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 248 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 280 ASN ** BM 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 114 GLN Ar 194 HIS ** Aj 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 80 HIS Aq 142 GLN ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 220 ASN ** Av 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Af 100 GLN ** Ac 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 386 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 405 HIS ** BD 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 43 ASN ** BD 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ax 85 HIS BL 164 HIS ** BO 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.3254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.118 149607 Z= 0.480 Angle : 0.851 20.337 207965 Z= 0.430 Chirality : 0.050 0.353 23014 Planarity : 0.006 0.178 23123 Dihedral : 20.452 179.722 32839 Min Nonbonded Distance : 1.946 Molprobity Statistics. All-atom Clashscore : 22.29 Ramachandran Plot: Outliers : 0.22 % Allowed : 12.03 % Favored : 87.75 % Rotamer: Outliers : 4.47 % Allowed : 24.72 % Favored : 70.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.52 % Twisted General : 0.18 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.64 (0.07), residues: 14352 helix: -1.42 (0.07), residues: 4763 sheet: -2.14 (0.15), residues: 1054 loop : -1.94 (0.07), residues: 8535 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.086 0.002 TRPBP 0 HIS 0.043 0.002 HIS O 212 PHE 0.067 0.002 PHEBF 12 TYR 0.055 0.002 TYRAr 19 ARG 0.017 0.001 ARG I 52 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28704 Ramachandran restraints generated. 14352 Oldfield, 0 Emsley, 14352 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2821 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 560 poor density : 2261 time to evaluate : 9.988 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: A 41 LEU cc_start: 0.7973 (tp) cc_final: 0.7726 (tp) REVERT: A 169 ARG cc_start: 0.7441 (ttt-90) cc_final: 0.7050 (ttm170) REVERT: A 276 MET cc_start: 0.8341 (OUTLIER) cc_final: 0.7960 (mtp) REVERT: A 282 LYS cc_start: 0.8717 (mtmt) cc_final: 0.8065 (mttm) REVERT: A 364 LEU cc_start: 0.8342 (OUTLIER) cc_final: 0.7975 (mt) REVERT: B 161 MET cc_start: -0.1339 (ttt) cc_final: -0.3105 (mtm) REVERT: D 123 ARG cc_start: 0.3459 (mtt90) cc_final: 0.2950 (ttt180) REVERT: F 113 ARG cc_start: 0.6471 (OUTLIER) cc_final: 0.4088 (mtm180) REVERT: G 144 GLU cc_start: 0.7535 (tp30) cc_final: 0.7220 (tp30) REVERT: G 145 ARG cc_start: 0.8332 (OUTLIER) cc_final: 0.8127 (tpm170) REVERT: G 150 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8364 (tpt-90) REVERT: J 21 PHE cc_start: 0.8902 (OUTLIER) cc_final: 0.8427 (t80) REVERT: J 122 PHE cc_start: 0.8058 (t80) cc_final: 0.7204 (m-10) REVERT: K 11 TYR cc_start: 0.8698 (t80) cc_final: 0.8330 (t80) REVERT: K 16 GLU cc_start: 0.7956 (mp0) cc_final: 0.7404 (mp0) REVERT: K 25 ARG cc_start: 0.6890 (mtt180) cc_final: 0.6404 (mtt90) REVERT: K 29 ARG cc_start: 0.7283 (ptt180) cc_final: 0.7072 (ptt180) REVERT: K 46 GLN cc_start: 0.7325 (mm-40) cc_final: 0.7029 (mm110) REVERT: K 57 TRP cc_start: 0.9183 (OUTLIER) cc_final: 0.7707 (t-100) REVERT: N 148 ASP cc_start: 0.7908 (t0) cc_final: 0.7405 (t0) REVERT: O 38 LYS cc_start: 0.8907 (ptmm) cc_final: 0.8456 (ptmm) REVERT: O 52 ASN cc_start: 0.8030 (p0) cc_final: 0.7747 (p0) REVERT: O 273 MET cc_start: 0.8148 (OUTLIER) cc_final: 0.7814 (ttm) REVERT: P 26 ARG cc_start: 0.8083 (mtp85) cc_final: 0.7653 (ttm170) REVERT: P 28 LYS cc_start: 0.8991 (mmtt) cc_final: 0.8712 (mmtt) REVERT: P 73 ASP cc_start: 0.8418 (OUTLIER) cc_final: 0.7965 (t70) REVERT: Q 32 ASN cc_start: 0.8248 (m110) cc_final: 0.7960 (m-40) REVERT: Q 156 ILE cc_start: 0.9271 (tp) cc_final: 0.8894 (tp) REVERT: R 119 LYS cc_start: 0.9028 (OUTLIER) cc_final: 0.8776 (mtmt) REVERT: S 316 ASP cc_start: 0.6778 (p0) cc_final: 0.6471 (p0) REVERT: S 317 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7227 (mt-10) REVERT: S 352 MET cc_start: 0.8448 (OUTLIER) cc_final: 0.8080 (mmm) REVERT: S 370 MET cc_start: 0.7685 (mtp) cc_final: 0.7397 (mtp) REVERT: S 389 GLN cc_start: 0.7589 (mt0) cc_final: 0.7209 (tm-30) REVERT: X 56 LYS cc_start: 0.8156 (mtmt) cc_final: 0.7890 (tmmt) REVERT: X 499 ARG cc_start: 0.8267 (mtm110) cc_final: 0.7900 (mtm180) REVERT: Y 59 LYS cc_start: 0.8443 (mmtm) cc_final: 0.8019 (mmmt) REVERT: Z 143 ASN cc_start: 0.8049 (t0) cc_final: 0.7653 (t0) REVERT: Z 156 TYR cc_start: 0.8384 (OUTLIER) cc_final: 0.7384 (p90) REVERT: BA 28 TYR cc_start: 0.6031 (OUTLIER) cc_final: 0.5644 (p90) REVERT: Aw 19 ASN cc_start: 0.7072 (p0) cc_final: 0.6464 (p0) REVERT: Aw 96 ARG cc_start: 0.8550 (mtp180) cc_final: 0.8137 (mtm-85) REVERT: Aw 121 GLU cc_start: 0.6287 (OUTLIER) cc_final: 0.5964 (mt-10) REVERT: An 176 GLU cc_start: 0.7144 (pp20) cc_final: 0.6339 (pp20) REVERT: An 237 LEU cc_start: 0.7605 (OUTLIER) cc_final: 0.7246 (tp) REVERT: An 304 ASP cc_start: 0.7392 (OUTLIER) cc_final: 0.7072 (m-30) REVERT: Al 268 TYR cc_start: 0.8311 (OUTLIER) cc_final: 0.7306 (m-80) REVERT: Al 287 TRP cc_start: 0.7774 (OUTLIER) cc_final: 0.7215 (m-10) REVERT: BI 124 GLN cc_start: 0.6780 (tt0) cc_final: 0.6458 (mt0) REVERT: Az 120 LYS cc_start: 0.8632 (OUTLIER) cc_final: 0.8010 (tppt) REVERT: At 114 GLN cc_start: 0.8224 (mm-40) cc_final: 0.7853 (mm-40) REVERT: BC 95 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8786 (tt) REVERT: BC 102 MET cc_start: 0.8272 (tmm) cc_final: 0.7943 (ttt) REVERT: BC 113 LYS cc_start: 0.8619 (tttt) cc_final: 0.8229 (ttpp) REVERT: Ai 299 MET cc_start: 0.7374 (ttm) cc_final: 0.7040 (mtt) REVERT: Ap 191 ARG cc_start: 0.7767 (OUTLIER) cc_final: 0.7186 (ttm110) REVERT: Au 125 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7672 (mt-10) REVERT: Au 167 HIS cc_start: 0.8218 (OUTLIER) cc_final: 0.7617 (m90) REVERT: Aa 46 MET cc_start: 0.6269 (tmt) cc_final: 0.5744 (tmt) REVERT: Aa 153 GLU cc_start: 0.5759 (OUTLIER) cc_final: 0.5526 (pt0) REVERT: Aa 165 MET cc_start: 0.8028 (OUTLIER) cc_final: 0.7689 (mpp) REVERT: Aa 186 MET cc_start: 0.2486 (mmp) cc_final: 0.0463 (mtp) REVERT: Ao 150 ASP cc_start: 0.7960 (t0) cc_final: 0.7678 (t70) REVERT: Ao 169 ASP cc_start: 0.6984 (t70) cc_final: 0.5377 (t70) REVERT: Ao 229 GLU cc_start: 0.6918 (mm-30) cc_final: 0.6298 (mm-30) REVERT: Ao 281 MET cc_start: 0.8060 (ttm) cc_final: 0.7715 (tpp) REVERT: BM 14 THR cc_start: 0.5687 (OUTLIER) cc_final: 0.5409 (m) REVERT: BM 174 MET cc_start: 0.4835 (mmt) cc_final: 0.4592 (mmt) REVERT: BM 177 ARG cc_start: 0.4463 (tpt170) cc_final: 0.3600 (tpt-90) REVERT: BM 371 TRP cc_start: 0.3637 (m100) cc_final: 0.2672 (m-90) REVERT: Ar 22 ILE cc_start: 0.9163 (mm) cc_final: 0.8694 (tt) REVERT: Ar 64 HIS cc_start: 0.7832 (OUTLIER) cc_final: 0.7362 (m170) REVERT: Ar 89 ASP cc_start: 0.7608 (m-30) cc_final: 0.7354 (m-30) REVERT: Ar 193 MET cc_start: 0.8617 (mtm) cc_final: 0.8288 (mtm) REVERT: Aj 204 VAL cc_start: 0.8723 (m) cc_final: 0.8439 (p) REVERT: Aj 269 CYS cc_start: 0.7657 (p) cc_final: 0.7204 (t) REVERT: Aj 398 PHE cc_start: 0.8025 (m-10) cc_final: 0.7496 (m-10) REVERT: BH 57 GLU cc_start: 0.8185 (tp30) cc_final: 0.7548 (tp30) REVERT: BH 122 LYS cc_start: 0.8023 (mttt) cc_final: 0.7112 (pttt) REVERT: BH 154 ARG cc_start: 0.7488 (mmm160) cc_final: 0.7178 (mmm-85) REVERT: Am 32 LYS cc_start: 0.5204 (tptp) cc_final: 0.4544 (tptm) REVERT: Aq 1 MET cc_start: 0.5407 (OUTLIER) cc_final: 0.4998 (ttm) REVERT: Aq 10 TYR cc_start: 0.8497 (m-80) cc_final: 0.8240 (m-10) REVERT: Aq 60 ARG cc_start: 0.8035 (mmm160) cc_final: 0.7456 (ptp-170) REVERT: BE 84 GLU cc_start: 0.7378 (mp0) cc_final: 0.6589 (mp0) REVERT: Ak 193 PHE cc_start: 0.7064 (OUTLIER) cc_final: 0.6530 (p90) REVERT: BP -21 TYR cc_start: 0.8108 (m-80) cc_final: 0.7869 (m-80) REVERT: BP 10 TYR cc_start: 0.6749 (p90) cc_final: 0.6153 (p90) REVERT: BP 81 GLU cc_start: 0.7675 (mm-30) cc_final: 0.7346 (tp30) REVERT: Ad 34 MET cc_start: 0.6375 (tpt) cc_final: 0.5914 (tpt) REVERT: Ad 190 GLU cc_start: 0.7375 (mm-30) cc_final: 0.6948 (mm-30) REVERT: Ad 219 TYR cc_start: 0.8775 (m-80) cc_final: 0.8449 (m-80) REVERT: BF 100 VAL cc_start: 0.8534 (p) cc_final: 0.8165 (t) REVERT: BF 105 ARG cc_start: 0.7920 (mtt-85) cc_final: 0.7417 (tpp-160) REVERT: Af 72 GLU cc_start: 0.6927 (pm20) cc_final: 0.6597 (pm20) REVERT: As 80 ASP cc_start: 0.8086 (m-30) cc_final: 0.7809 (m-30) REVERT: Ah 67 ARG cc_start: 0.8082 (OUTLIER) cc_final: 0.7859 (ptp90) REVERT: Ah 297 HIS cc_start: 0.6778 (OUTLIER) cc_final: 0.5628 (m-70) REVERT: Ah 385 GLN cc_start: 0.7665 (OUTLIER) cc_final: 0.7131 (mt0) REVERT: Ah 468 LEU cc_start: 0.8579 (mt) cc_final: 0.8070 (mp) REVERT: Ay 173 LYS cc_start: 0.8445 (OUTLIER) cc_final: 0.8094 (pttp) REVERT: Ag 22 THR cc_start: 0.9214 (m) cc_final: 0.8910 (p) REVERT: Ag 151 ASP cc_start: 0.8170 (OUTLIER) cc_final: 0.7750 (t0) REVERT: BL 172 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.9285 (pp) REVERT: BL 177 TYR cc_start: 0.8850 (m-80) cc_final: 0.8475 (m-80) REVERT: BL 191 GLN cc_start: 0.8095 (mt0) cc_final: 0.7830 (mt0) REVERT: BO 87 ARG cc_start: 0.7350 (ttp-170) cc_final: 0.4934 (mtp180) REVERT: BO 88 PHE cc_start: 0.6964 (m-80) cc_final: 0.6573 (m-80) REVERT: BO 119 ARG cc_start: 0.6800 (mmp-170) cc_final: 0.6498 (mmp-170) REVERT: BO 150 ASN cc_start: 0.8208 (OUTLIER) cc_final: 0.7711 (p0) REVERT: BO 173 HIS cc_start: 0.7818 (p-80) cc_final: 0.7615 (p-80) outliers start: 560 outliers final: 468 residues processed: 2640 average time/residue: 1.3864 time to fit residues: 6402.3416 Evaluate side-chains 2701 residues out of total 12539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 504 poor density : 2197 time to evaluate : 10.809 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 ASP Chi-restraints excluded: chain A residue 89 ILE Chi-restraints excluded: chain A residue 276 MET Chi-restraints excluded: chain A residue 297 SER Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain A residue 350 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 393 VAL Chi-restraints excluded: chain A residue 400 ASP Chi-restraints excluded: chain B residue 4 SER Chi-restraints excluded: chain B residue 11 ASP Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 119 GLU Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 340 MET Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 411 SER Chi-restraints excluded: chain B residue 434 MET Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 44 ASP Chi-restraints excluded: chain C residue 121 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 174 ILE Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 87 TYR Chi-restraints excluded: chain D residue 100 ASP Chi-restraints excluded: chain D residue 101 ARG Chi-restraints excluded: chain E residue 38 ILE Chi-restraints excluded: chain E residue 41 VAL Chi-restraints excluded: chain E residue 146 CYS Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain E residue 194 ILE Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 263 ASN Chi-restraints excluded: chain F residue 47 MET Chi-restraints excluded: chain F residue 73 THR Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain F residue 113 ARG Chi-restraints excluded: chain F residue 117 THR Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 90 ILE Chi-restraints excluded: chain G residue 91 THR Chi-restraints excluded: chain G residue 145 ARG Chi-restraints excluded: chain G residue 150 ARG Chi-restraints excluded: chain G residue 152 MET Chi-restraints excluded: chain G residue 175 LEU Chi-restraints excluded: chain G residue 209 ARG Chi-restraints excluded: chain G residue 226 VAL Chi-restraints excluded: chain G residue 253 THR Chi-restraints excluded: chain G residue 355 VAL Chi-restraints excluded: chain G residue 358 TRP Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 37 PHE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 60 THR Chi-restraints excluded: chain H residue 161 VAL Chi-restraints excluded: chain I residue 32 SER Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 110 ASP Chi-restraints excluded: chain I residue 130 ASP Chi-restraints excluded: chain I residue 140 ASN Chi-restraints excluded: chain I residue 156 ASP Chi-restraints excluded: chain J residue 4 THR Chi-restraints excluded: chain J residue 9 ASN Chi-restraints excluded: chain J residue 14 VAL Chi-restraints excluded: chain J residue 21 PHE Chi-restraints excluded: chain J residue 46 TRP Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 51 GLU Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 103 TRP Chi-restraints excluded: chain K residue 51 VAL Chi-restraints excluded: chain K residue 57 TRP Chi-restraints excluded: chain K residue 61 ILE Chi-restraints excluded: chain K residue 71 HIS Chi-restraints excluded: chain K residue 84 LEU Chi-restraints excluded: chain K residue 114 CYS Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain L residue 8 THR Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 80 THR Chi-restraints excluded: chain L residue 102 ARG Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 126 THR Chi-restraints excluded: chain L residue 169 VAL Chi-restraints excluded: chain M residue 94 GLU Chi-restraints excluded: chain M residue 105 VAL Chi-restraints excluded: chain M residue 143 TRP Chi-restraints excluded: chain M residue 148 ILE Chi-restraints excluded: chain M residue 210 ASP Chi-restraints excluded: chain M residue 242 VAL Chi-restraints excluded: chain M residue 249 ILE Chi-restraints excluded: chain N residue 57 ILE Chi-restraints excluded: chain N residue 83 ASP Chi-restraints excluded: chain N residue 85 ARG Chi-restraints excluded: chain N residue 108 LYS Chi-restraints excluded: chain N residue 173 ASP Chi-restraints excluded: chain N residue 212 ILE Chi-restraints excluded: chain N residue 217 ASP Chi-restraints excluded: chain N residue 227 SER Chi-restraints excluded: chain N residue 232 VAL Chi-restraints excluded: chain O residue 29 ARG Chi-restraints excluded: chain O residue 30 TYR Chi-restraints excluded: chain O residue 34 SER Chi-restraints excluded: chain O residue 100 THR Chi-restraints excluded: chain O residue 144 VAL Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 166 ILE Chi-restraints excluded: chain O residue 188 VAL Chi-restraints excluded: chain O residue 203 VAL Chi-restraints excluded: chain O residue 268 ASP Chi-restraints excluded: chain O residue 273 MET Chi-restraints excluded: chain O residue 316 ASP Chi-restraints excluded: chain O residue 322 THR Chi-restraints excluded: chain O residue 323 GLU Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 49 GLN Chi-restraints excluded: chain P residue 53 PHE Chi-restraints excluded: chain P residue 60 ARG Chi-restraints excluded: chain P residue 72 MET Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 134 VAL Chi-restraints excluded: chain P residue 159 THR Chi-restraints excluded: chain P residue 164 ASP Chi-restraints excluded: chain P residue 180 SER Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 19 THR Chi-restraints excluded: chain Q residue 42 TRP Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 108 ILE Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain Q residue 214 LEU Chi-restraints excluded: chain R residue 119 LYS Chi-restraints excluded: chain R residue 145 LEU Chi-restraints excluded: chain R residue 284 LYS Chi-restraints excluded: chain R residue 295 VAL Chi-restraints excluded: chain R residue 332 VAL Chi-restraints excluded: chain R residue 335 THR Chi-restraints excluded: chain R residue 375 VAL Chi-restraints excluded: chain R residue 445 ILE Chi-restraints excluded: chain R residue 469 THR Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain S residue 352 MET Chi-restraints excluded: chain S residue 381 GLU Chi-restraints excluded: chain S residue 384 HIS Chi-restraints excluded: chain U residue 26 ILE Chi-restraints excluded: chain U residue 30 ILE Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 94 THR Chi-restraints excluded: chain V residue 18 THR Chi-restraints excluded: chain V residue 47 MET Chi-restraints excluded: chain V residue 97 ILE Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 97 ASN Chi-restraints excluded: chain X residue 64 HIS Chi-restraints excluded: chain X residue 77 ASP Chi-restraints excluded: chain X residue 87 THR Chi-restraints excluded: chain X residue 124 ASP Chi-restraints excluded: chain X residue 125 HIS Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 158 VAL Chi-restraints excluded: chain X residue 224 VAL Chi-restraints excluded: chain X residue 267 ASP Chi-restraints excluded: chain X residue 279 HIS Chi-restraints excluded: chain X residue 300 VAL Chi-restraints excluded: chain X residue 391 THR Chi-restraints excluded: chain X residue 484 ARG Chi-restraints excluded: chain X residue 486 MET Chi-restraints excluded: chain X residue 496 TRP Chi-restraints excluded: chain X residue 505 ASN Chi-restraints excluded: chain X residue 509 VAL Chi-restraints excluded: chain Y residue 75 ASP Chi-restraints excluded: chain Y residue 116 VAL Chi-restraints excluded: chain Y residue 176 ASP Chi-restraints excluded: chain Y residue 202 VAL Chi-restraints excluded: chain Y residue 210 THR Chi-restraints excluded: chain Y residue 275 ASP Chi-restraints excluded: chain Z residue 18 VAL Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 58 ASP Chi-restraints excluded: chain Z residue 76 ARG Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 94 ILE Chi-restraints excluded: chain Z residue 132 LYS Chi-restraints excluded: chain Z residue 138 VAL Chi-restraints excluded: chain Z residue 149 ASP Chi-restraints excluded: chain Z residue 156 TYR Chi-restraints excluded: chain BA residue 16 ASN Chi-restraints excluded: chain BA residue 28 TYR Chi-restraints excluded: chain BA residue 69 ILE Chi-restraints excluded: chain BA residue 84 SER Chi-restraints excluded: chain BA residue 141 VAL Chi-restraints excluded: chain BA residue 142 SER Chi-restraints excluded: chain BB residue 38 LEU Chi-restraints excluded: chain BB residue 70 ASN Chi-restraints excluded: chain Aw residue 6 VAL Chi-restraints excluded: chain Aw residue 48 LEU Chi-restraints excluded: chain Aw residue 61 CYS Chi-restraints excluded: chain Aw residue 121 GLU Chi-restraints excluded: chain Aw residue 122 ASP Chi-restraints excluded: chain Aw residue 173 ILE Chi-restraints excluded: chain Aw residue 182 THR Chi-restraints excluded: chain Bj residue 27 SER Chi-restraints excluded: chain Bj residue 39 VAL Chi-restraints excluded: chain Bj residue 43 LEU Chi-restraints excluded: chain Bj residue 73 SER Chi-restraints excluded: chain Bj residue 97 PHE Chi-restraints excluded: chain Bj residue 136 VAL Chi-restraints excluded: chain Bj residue 166 VAL Chi-restraints excluded: chain An residue 88 VAL Chi-restraints excluded: chain An residue 101 ILE Chi-restraints excluded: chain An residue 237 LEU Chi-restraints excluded: chain An residue 287 THR Chi-restraints excluded: chain An residue 304 ASP Chi-restraints excluded: chain Al residue 40 ASP Chi-restraints excluded: chain Al residue 106 VAL Chi-restraints excluded: chain Al residue 141 GLU Chi-restraints excluded: chain Al residue 164 HIS Chi-restraints excluded: chain Al residue 208 GLU Chi-restraints excluded: chain Al residue 254 ASP Chi-restraints excluded: chain Al residue 268 TYR Chi-restraints excluded: chain Al residue 287 TRP Chi-restraints excluded: chain Al residue 293 ASN Chi-restraints excluded: chain BI residue 84 MET Chi-restraints excluded: chain BI residue 110 GLU Chi-restraints excluded: chain BI residue 154 VAL Chi-restraints excluded: chain BI residue 160 VAL Chi-restraints excluded: chain BI residue 166 VAL Chi-restraints excluded: chain BI residue 200 THR Chi-restraints excluded: chain BI residue 226 THR Chi-restraints excluded: chain BI residue 237 TRP Chi-restraints excluded: chain BI residue 253 GLU Chi-restraints excluded: chain BI residue 263 CYS Chi-restraints excluded: chain Az residue 86 ILE Chi-restraints excluded: chain Az residue 100 ASP Chi-restraints excluded: chain Az residue 101 LEU Chi-restraints excluded: chain Az residue 117 MET Chi-restraints excluded: chain Az residue 120 LYS Chi-restraints excluded: chain At residue 37 SER Chi-restraints excluded: chain At residue 41 THR Chi-restraints excluded: chain At residue 70 MET Chi-restraints excluded: chain At residue 72 LEU Chi-restraints excluded: chain At residue 89 ILE Chi-restraints excluded: chain At residue 92 ASP Chi-restraints excluded: chain BC residue 24 THR Chi-restraints excluded: chain BC residue 49 ASN Chi-restraints excluded: chain BC residue 68 ASP Chi-restraints excluded: chain BC residue 73 HIS Chi-restraints excluded: chain BC residue 93 THR Chi-restraints excluded: chain BC residue 95 LEU Chi-restraints excluded: chain BC residue 124 GLU Chi-restraints excluded: chain BC residue 132 ILE Chi-restraints excluded: chain Ab residue 63 ASP Chi-restraints excluded: chain Ab residue 92 ASP Chi-restraints excluded: chain Ab residue 112 THR Chi-restraints excluded: chain Ab residue 192 THR Chi-restraints excluded: chain Ab residue 193 ASP Chi-restraints excluded: chain Ab residue 225 VAL Chi-restraints excluded: chain Ab residue 248 GLU Chi-restraints excluded: chain Ai residue 31 MET Chi-restraints excluded: chain Ai residue 73 VAL Chi-restraints excluded: chain Ai residue 99 ILE Chi-restraints excluded: chain Ai residue 108 ASP Chi-restraints excluded: chain Ai residue 168 VAL Chi-restraints excluded: chain Ai residue 175 TYR Chi-restraints excluded: chain Ai residue 240 THR Chi-restraints excluded: chain Ai residue 348 VAL Chi-restraints excluded: chain Ai residue 436 VAL Chi-restraints excluded: chain Ai residue 450 LEU Chi-restraints excluded: chain Ai residue 469 ASP Chi-restraints excluded: chain Ai residue 478 THR Chi-restraints excluded: chain Ap residue 70 ASN Chi-restraints excluded: chain Ap residue 88 ILE Chi-restraints excluded: chain Ap residue 89 VAL Chi-restraints excluded: chain Ap residue 109 VAL Chi-restraints excluded: chain Ap residue 116 VAL Chi-restraints excluded: chain Ap residue 160 TYR Chi-restraints excluded: chain Ap residue 191 ARG Chi-restraints excluded: chain Ap residue 199 ASP Chi-restraints excluded: chain Ap residue 215 TRP Chi-restraints excluded: chain Au residue 31 SER Chi-restraints excluded: chain Au residue 39 ASN Chi-restraints excluded: chain Au residue 72 ASP Chi-restraints excluded: chain Au residue 77 VAL Chi-restraints excluded: chain Au residue 93 HIS Chi-restraints excluded: chain Au residue 95 ILE Chi-restraints excluded: chain Au residue 115 THR Chi-restraints excluded: chain Au residue 125 GLU Chi-restraints excluded: chain Au residue 140 LEU Chi-restraints excluded: chain Au residue 167 HIS Chi-restraints excluded: chain Au residue 169 VAL Chi-restraints excluded: chain Aa residue 23 ASN Chi-restraints excluded: chain Aa residue 33 ASN Chi-restraints excluded: chain Aa residue 47 SER Chi-restraints excluded: chain Aa residue 105 VAL Chi-restraints excluded: chain Aa residue 153 GLU Chi-restraints excluded: chain Aa residue 157 LEU Chi-restraints excluded: chain Aa residue 165 MET Chi-restraints excluded: chain Ao residue 33 LEU Chi-restraints excluded: chain Ao residue 72 ASN Chi-restraints excluded: chain Ao residue 73 HIS Chi-restraints excluded: chain Ao residue 115 TYR Chi-restraints excluded: chain Ao residue 146 TRP Chi-restraints excluded: chain Ao residue 155 LEU Chi-restraints excluded: chain Ao residue 188 VAL Chi-restraints excluded: chain Ao residue 203 ASP Chi-restraints excluded: chain Ao residue 259 THR Chi-restraints excluded: chain BM residue 13 THR Chi-restraints excluded: chain BM residue 14 THR Chi-restraints excluded: chain BM residue 74 HIS Chi-restraints excluded: chain BM residue 109 THR Chi-restraints excluded: chain BM residue 114 VAL Chi-restraints excluded: chain BM residue 138 VAL Chi-restraints excluded: chain BM residue 155 TYR Chi-restraints excluded: chain BM residue 189 VAL Chi-restraints excluded: chain BM residue 330 SER Chi-restraints excluded: chain BM residue 366 VAL Chi-restraints excluded: chain Ar residue 19 TYR Chi-restraints excluded: chain Ar residue 57 VAL Chi-restraints excluded: chain Ar residue 58 THR Chi-restraints excluded: chain Ar residue 64 HIS Chi-restraints excluded: chain Ar residue 69 CYS Chi-restraints excluded: chain Ar residue 73 ASP Chi-restraints excluded: chain Ar residue 186 ASN Chi-restraints excluded: chain Aj residue 107 ILE Chi-restraints excluded: chain Aj residue 108 THR Chi-restraints excluded: chain Aj residue 135 VAL Chi-restraints excluded: chain Aj residue 259 THR Chi-restraints excluded: chain Aj residue 263 THR Chi-restraints excluded: chain Aj residue 280 VAL Chi-restraints excluded: chain Aj residue 291 LEU Chi-restraints excluded: chain Aj residue 336 LEU Chi-restraints excluded: chain Aj residue 349 VAL Chi-restraints excluded: chain Aj residue 362 LEU Chi-restraints excluded: chain Aj residue 410 THR Chi-restraints excluded: chain Aj residue 422 LEU Chi-restraints excluded: chain Aj residue 424 ASN Chi-restraints excluded: chain Aj residue 463 VAL Chi-restraints excluded: chain BH residue 45 VAL Chi-restraints excluded: chain BH residue 158 VAL Chi-restraints excluded: chain BH residue 167 GLU Chi-restraints excluded: chain BH residue 180 CYS Chi-restraints excluded: chain BH residue 184 VAL Chi-restraints excluded: chain BH residue 224 LEU Chi-restraints excluded: chain BH residue 225 ILE Chi-restraints excluded: chain Am residue 14 THR Chi-restraints excluded: chain Am residue 19 HIS Chi-restraints excluded: chain Am residue 27 LEU Chi-restraints excluded: chain Am residue 67 THR Chi-restraints excluded: chain Am residue 83 GLU Chi-restraints excluded: chain Am residue 252 MET Chi-restraints excluded: chain Am residue 310 LEU Chi-restraints excluded: chain Am residue 324 ILE Chi-restraints excluded: chain Am residue 325 PHE Chi-restraints excluded: chain Aq residue 1 MET Chi-restraints excluded: chain Aq residue 2 LEU Chi-restraints excluded: chain Aq residue 43 GLN Chi-restraints excluded: chain Aq residue 48 MET Chi-restraints excluded: chain Aq residue 50 VAL Chi-restraints excluded: chain Aq residue 91 THR Chi-restraints excluded: chain Aq residue 126 VAL Chi-restraints excluded: chain Aq residue 133 ILE Chi-restraints excluded: chain Aq residue 221 THR Chi-restraints excluded: chain Aq residue 280 LEU Chi-restraints excluded: chain Aq residue 341 PHE Chi-restraints excluded: chain BE residue 45 VAL Chi-restraints excluded: chain BE residue 46 SER Chi-restraints excluded: chain BE residue 51 VAL Chi-restraints excluded: chain BE residue 57 THR Chi-restraints excluded: chain BE residue 109 VAL Chi-restraints excluded: chain Ak residue 1 MET Chi-restraints excluded: chain Ak residue 27 LEU Chi-restraints excluded: chain Ak residue 55 ASP Chi-restraints excluded: chain Ak residue 65 VAL Chi-restraints excluded: chain Ak residue 71 ASN Chi-restraints excluded: chain Ak residue 95 LEU Chi-restraints excluded: chain Ak residue 98 SER Chi-restraints excluded: chain Ak residue 177 VAL Chi-restraints excluded: chain Ak residue 193 PHE Chi-restraints excluded: chain Ak residue 222 VAL Chi-restraints excluded: chain BP residue -33 SER Chi-restraints excluded: chain BP residue -11 GLU Chi-restraints excluded: chain BP residue -4 THR Chi-restraints excluded: chain BP residue -3 HIS Chi-restraints excluded: chain BP residue 0 TRP Chi-restraints excluded: chain BP residue 21 ASP Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BP residue 86 LEU Chi-restraints excluded: chain BP residue 184 LYS Chi-restraints excluded: chain Ad residue 64 ASP Chi-restraints excluded: chain Ad residue 192 ASP Chi-restraints excluded: chain Ad residue 200 LEU Chi-restraints excluded: chain Ad residue 206 THR Chi-restraints excluded: chain Ad residue 218 VAL Chi-restraints excluded: chain Ad residue 236 LEU Chi-restraints excluded: chain BF residue 33 ASP Chi-restraints excluded: chain BF residue 45 TYR Chi-restraints excluded: chain BF residue 51 LYS Chi-restraints excluded: chain BF residue 53 LEU Chi-restraints excluded: chain Av residue 26 ASP Chi-restraints excluded: chain Av residue 42 THR Chi-restraints excluded: chain Av residue 55 HIS Chi-restraints excluded: chain Av residue 66 MET Chi-restraints excluded: chain Av residue 69 VAL Chi-restraints excluded: chain Av residue 90 ILE Chi-restraints excluded: chain Av residue 98 VAL Chi-restraints excluded: chain Av residue 131 THR Chi-restraints excluded: chain Af residue 87 LEU Chi-restraints excluded: chain Af residue 94 VAL Chi-restraints excluded: chain Af residue 116 VAL Chi-restraints excluded: chain Af residue 141 SER Chi-restraints excluded: chain Af residue 145 VAL Chi-restraints excluded: chain Af residue 151 SER Chi-restraints excluded: chain As residue 54 ASN Chi-restraints excluded: chain As residue 56 ASP Chi-restraints excluded: chain As residue 71 THR Chi-restraints excluded: chain As residue 74 THR Chi-restraints excluded: chain Ae residue 9 THR Chi-restraints excluded: chain Ae residue 13 LEU Chi-restraints excluded: chain Ae residue 42 VAL Chi-restraints excluded: chain Ae residue 182 THR Chi-restraints excluded: chain Ae residue 250 VAL Chi-restraints excluded: chain Ae residue 254 ASP Chi-restraints excluded: chain Ae residue 255 LEU Chi-restraints excluded: chain Ac residue 31 THR Chi-restraints excluded: chain Ac residue 75 LEU Chi-restraints excluded: chain Ac residue 103 ASP Chi-restraints excluded: chain Ac residue 104 ILE Chi-restraints excluded: chain Ac residue 105 LEU Chi-restraints excluded: chain Ac residue 183 ILE Chi-restraints excluded: chain Ac residue 188 ARG Chi-restraints excluded: chain Ac residue 222 THR Chi-restraints excluded: chain Ac residue 226 LYS Chi-restraints excluded: chain Ah residue 67 ARG Chi-restraints excluded: chain Ah residue 79 THR Chi-restraints excluded: chain Ah residue 80 GLU Chi-restraints excluded: chain Ah residue 110 LEU Chi-restraints excluded: chain Ah residue 135 LEU Chi-restraints excluded: chain Ah residue 165 TYR Chi-restraints excluded: chain Ah residue 260 THR Chi-restraints excluded: chain Ah residue 279 ASP Chi-restraints excluded: chain Ah residue 297 HIS Chi-restraints excluded: chain Ah residue 385 GLN Chi-restraints excluded: chain Ah residue 462 HIS Chi-restraints excluded: chain Ah residue 498 ARG Chi-restraints excluded: chain BD residue 34 LEU Chi-restraints excluded: chain BD residue 58 VAL Chi-restraints excluded: chain BD residue 59 VAL Chi-restraints excluded: chain BD residue 77 ASP Chi-restraints excluded: chain BD residue 89 THR Chi-restraints excluded: chain Ay residue 62 CYS Chi-restraints excluded: chain Ay residue 129 LEU Chi-restraints excluded: chain Ay residue 173 LYS Chi-restraints excluded: chain Ag residue 48 TYR Chi-restraints excluded: chain Ag residue 58 LEU Chi-restraints excluded: chain Ag residue 67 THR Chi-restraints excluded: chain Ag residue 151 ASP Chi-restraints excluded: chain Ag residue 235 THR Chi-restraints excluded: chain Ax residue 73 THR Chi-restraints excluded: chain Ax residue 90 THR Chi-restraints excluded: chain Ax residue 94 ASP Chi-restraints excluded: chain Ax residue 117 ILE Chi-restraints excluded: chain Ax residue 123 VAL Chi-restraints excluded: chain Ax residue 133 THR Chi-restraints excluded: chain Ax residue 208 MET Chi-restraints excluded: chain BL residue 71 VAL Chi-restraints excluded: chain BL residue 96 ASN Chi-restraints excluded: chain BL residue 122 THR Chi-restraints excluded: chain BL residue 152 GLN Chi-restraints excluded: chain BL residue 159 LEU Chi-restraints excluded: chain BL residue 172 LEU Chi-restraints excluded: chain BL residue 216 GLU Chi-restraints excluded: chain BL residue 263 GLU Chi-restraints excluded: chain BL residue 328 THR Chi-restraints excluded: chain BL residue 340 VAL Chi-restraints excluded: chain BL residue 361 THR Chi-restraints excluded: chain BL residue 365 LEU Chi-restraints excluded: chain BO residue 36 ILE Chi-restraints excluded: chain BO residue 68 CYS Chi-restraints excluded: chain BO residue 128 VAL Chi-restraints excluded: chain BO residue 136 THR Chi-restraints excluded: chain BO residue 145 THR Chi-restraints excluded: chain BO residue 150 ASN Chi-restraints excluded: chain BO residue 151 THR Chi-restraints excluded: chain BO residue 160 VAL Chi-restraints excluded: chain BO residue 190 VAL Chi-restraints excluded: chain BG residue 1274 ASN Chi-restraints excluded: chain BG residue 1280 LEU Chi-restraints excluded: chain BG residue 1282 THR Chi-restraints excluded: chain BG residue 1284 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1575 random chunks: chunk 766 optimal weight: 5.9990 chunk 992 optimal weight: 6.9990 chunk 1330 optimal weight: 0.9980 chunk 382 optimal weight: 5.9990 chunk 1152 optimal weight: 6.9990 chunk 184 optimal weight: 3.9990 chunk 347 optimal weight: 30.0000 chunk 1251 optimal weight: 8.9990 chunk 523 optimal weight: 4.9990 chunk 1285 optimal weight: 0.9990 chunk 158 optimal weight: 9.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 276 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 306 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 21 GLN ** F 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 259 HIS ** G 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 300 GLN ** I 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 113 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 212 HIS ** P 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 142 HIS Q 164 GLN ** S 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 351 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 384 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 20 GLN V 38 GLN X 250 GLN ** X 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 199 GLN BB 64 ASN ** An 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BI 173 GLN Az 39 ASN ** BC 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Au 15 GLN ** Au 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aa 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 280 ASN ** BM 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ar 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 439 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 80 HIS ** Ak 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 220 ASN ** BF 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ae 194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ac 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 405 HIS BD 43 ASN ** BD 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ay 116 HIS ** Ag 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 164 HIS ** BO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 144 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.126210 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.111113 restraints weight = 313889.874| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3446 r_free = 0.3446 target = 0.113697 restraints weight = 180890.392| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.115743 restraints weight = 109332.667| |-----------------------------------------------------------------------------| r_work (final): 0.3481 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.3507 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 149607 Z= 0.273 Angle : 0.747 18.040 207965 Z= 0.377 Chirality : 0.045 0.368 23014 Planarity : 0.005 0.169 23123 Dihedral : 20.334 179.957 32839 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 19.91 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.47 % Favored : 89.36 % Rotamer: Outliers : 4.01 % Allowed : 25.43 % Favored : 70.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.41 % Twisted General : 0.15 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.45 (0.07), residues: 14352 helix: -1.23 (0.07), residues: 4781 sheet: -2.06 (0.15), residues: 1047 loop : -1.83 (0.07), residues: 8524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.084 0.002 TRPBP 0 HIS 0.019 0.001 HIS O 113 PHE 0.058 0.002 PHEAq 84 TYR 0.052 0.002 TYRAr 19 ARG 0.018 0.001 ARGAm 21 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 73351.44 seconds wall clock time: 1260 minutes 27.58 seconds (75627.58 seconds total)