Starting phenix.real_space_refine on Sun Mar 3 20:45:27 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9m_2876/03_2024/3j9m_2876_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9m_2876/03_2024/3j9m_2876.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9m_2876/03_2024/3j9m_2876.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9m_2876/03_2024/3j9m_2876.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9m_2876/03_2024/3j9m_2876_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9m_2876/03_2024/3j9m_2876_updated.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.029 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: 7 Type Number sf(0) Gaussians Zn 7 6.06 5 P 2455 5.49 5 Mg 127 5.21 5 S 471 5.16 5 C 91003 2.51 5 N 28774 2.21 5 O 35547 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "D ARG 80": "NH1" <-> "NH2" Residue "D ARG 92": "NH1" <-> "NH2" Residue "D ARG 103": "NH1" <-> "NH2" Residue "D ARG 113": "NH1" <-> "NH2" Residue "D GLU 115": "OE1" <-> "OE2" Residue "D GLU 123": "OE1" <-> "OE2" Residue "D ARG 147": "NH1" <-> "NH2" Residue "D GLU 197": "OE1" <-> "OE2" Residue "D ARG 232": "NH1" <-> "NH2" Residue "D ARG 274": "NH1" <-> "NH2" Residue "D ARG 284": "NH1" <-> "NH2" Residue "E GLU 51": "OE1" <-> "OE2" Residue "E ARG 154": "NH1" <-> "NH2" Residue "E ARG 156": "NH1" <-> "NH2" Residue "E ARG 166": "NH1" <-> "NH2" Residue "E ARG 239": "NH1" <-> "NH2" Residue "E GLU 325": "OE1" <-> "OE2" Residue "E GLU 327": "OE1" <-> "OE2" Residue "F ARG 49": "NH1" <-> "NH2" Residue "F ARG 59": "NH1" <-> "NH2" Residue "F GLU 67": "OE1" <-> "OE2" Residue "F ARG 70": "NH1" <-> "NH2" Residue "F ARG 76": "NH1" <-> "NH2" Residue "F ARG 108": "NH1" <-> "NH2" Residue "F ARG 121": "NH1" <-> "NH2" Residue "F ARG 156": "NH1" <-> "NH2" Residue "F GLU 194": "OE1" <-> "OE2" Residue "F GLU 225": "OE1" <-> "OE2" Residue "F GLU 232": "OE1" <-> "OE2" Residue "H ARG 76": "NH1" <-> "NH2" Residue "H GLU 103": "OE1" <-> "OE2" Residue "I ARG 83": "NH1" <-> "NH2" Residue "J GLU 52": "OE1" <-> "OE2" Residue "J GLU 55": "OE1" <-> "OE2" Residue "J GLU 79": "OE1" <-> "OE2" Residue "K GLU 73": "OE1" <-> "OE2" Residue "K ARG 118": "NH1" <-> "NH2" Residue "K GLU 135": "OE1" <-> "OE2" Residue "K GLU 144": "OE1" <-> "OE2" Residue "K GLU 162": "OE1" <-> "OE2" Residue "K ARG 177": "NH1" <-> "NH2" Residue "L ARG 37": "NH1" <-> "NH2" Residue "L ARG 95": "NH1" <-> "NH2" Residue "L ARG 99": "NH1" <-> "NH2" Residue "L GLU 109": "OE1" <-> "OE2" Residue "L GLU 131": "OE1" <-> "OE2" Residue "M ARG 38": "NH1" <-> "NH2" Residue "M ARG 44": "NH1" <-> "NH2" Residue "M ARG 47": "NH1" <-> "NH2" Residue "M ARG 51": "NH1" <-> "NH2" Residue "M GLU 56": "OE1" <-> "OE2" Residue "M ARG 57": "NH1" <-> "NH2" Residue "M ARG 62": "NH1" <-> "NH2" Residue "M ARG 134": "NH1" <-> "NH2" Residue "M ARG 182": "NH1" <-> "NH2" Residue "M GLU 208": "OE1" <-> "OE2" Residue "M GLU 209": "OE1" <-> "OE2" Residue "N ARG 51": "NH1" <-> "NH2" Residue "N ARG 55": "NH1" <-> "NH2" Residue "N GLU 103": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "N GLU 162": "OE1" <-> "OE2" Residue "N GLU 170": "OE1" <-> "OE2" Residue "N GLU 171": "OE1" <-> "OE2" Residue "N GLU 196": "OE1" <-> "OE2" Residue "O ARG 38": "NH1" <-> "NH2" Residue "O ARG 106": "NH1" <-> "NH2" Residue "O GLU 124": "OE1" <-> "OE2" Residue "O ARG 137": "NH1" <-> "NH2" Residue "O ARG 138": "NH1" <-> "NH2" Residue "O ARG 153": "NH1" <-> "NH2" Residue "P ARG 50": "NH1" <-> "NH2" Residue "P ARG 53": "NH1" <-> "NH2" Residue "P GLU 56": "OE1" <-> "OE2" Residue "P ARG 62": "NH1" <-> "NH2" Residue "P ARG 74": "NH1" <-> "NH2" Residue "P GLU 75": "OE1" <-> "OE2" Residue "P ARG 79": "NH1" <-> "NH2" Residue "P GLU 94": "OE1" <-> "OE2" Residue "P ARG 107": "NH1" <-> "NH2" Residue "P GLU 125": "OE1" <-> "OE2" Residue "P GLU 151": "OE1" <-> "OE2" Residue "P GLU 173": "OE1" <-> "OE2" Residue "P ARG 176": "NH1" <-> "NH2" Residue "Q ARG 83": "NH1" <-> "NH2" Residue "Q GLU 95": "OE1" <-> "OE2" Residue "Q GLU 156": "OE1" <-> "OE2" Residue "Q GLU 165": "OE1" <-> "OE2" Residue "Q TYR 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 251": "OE1" <-> "OE2" Residue "Q GLU 256": "OE1" <-> "OE2" Residue "R ARG 13": "NH1" <-> "NH2" Residue "R ARG 32": "NH1" <-> "NH2" Residue "R ARG 122": "NH1" <-> "NH2" Residue "R ARG 123": "NH1" <-> "NH2" Residue "S GLU 72": "OE1" <-> "OE2" Residue "S ARG 104": "NH1" <-> "NH2" Residue "S GLU 131": "OE1" <-> "OE2" Residue "S ARG 155": "NH1" <-> "NH2" Residue "S GLU 162": "OE1" <-> "OE2" Residue "S ARG 184": "NH1" <-> "NH2" Residue "T ARG 49": "NH1" <-> "NH2" Residue "T ARG 130": "NH1" <-> "NH2" Residue "T ARG 149": "NH1" <-> "NH2" Residue "T ARG 157": "NH1" <-> "NH2" Residue "T GLU 180": "OE1" <-> "OE2" Residue "T GLU 187": "OE1" <-> "OE2" Residue "U ARG 11": "NH1" <-> "NH2" Residue "U ARG 30": "NH1" <-> "NH2" Residue "U ARG 71": "NH1" <-> "NH2" Residue "U ARG 80": "NH1" <-> "NH2" Residue "U ARG 83": "NH1" <-> "NH2" Residue "V ARG 20": "NH1" <-> "NH2" Residue "V ARG 40": "NH1" <-> "NH2" Residue "V GLU 52": "OE1" <-> "OE2" Residue "V ARG 96": "NH1" <-> "NH2" Residue "V ARG 118": "NH1" <-> "NH2" Residue "V GLU 132": "OE1" <-> "OE2" Residue "V GLU 142": "OE1" <-> "OE2" Residue "V ARG 145": "NH1" <-> "NH2" Residue "V ARG 185": "NH1" <-> "NH2" Residue "V GLU 196": "OE1" <-> "OE2" Residue "V GLU 206": "OE1" <-> "OE2" Residue "W ARG 49": "NH1" <-> "NH2" Residue "W GLU 57": "OE1" <-> "OE2" Residue "W ARG 74": "NH1" <-> "NH2" Residue "W GLU 94": "OE1" <-> "OE2" Residue "W ARG 109": "NH1" <-> "NH2" Residue "X ARG 23": "NH1" <-> "NH2" Residue "X GLU 35": "OE1" <-> "OE2" Residue "X ARG 59": "NH1" <-> "NH2" Residue "X ARG 77": "NH1" <-> "NH2" Residue "X GLU 113": "OE1" <-> "OE2" Residue "X GLU 117": "OE1" <-> "OE2" Residue "X TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 163": "NH1" <-> "NH2" Residue "X GLU 179": "OE1" <-> "OE2" Residue "X ARG 184": "NH1" <-> "NH2" Residue "X GLU 193": "OE1" <-> "OE2" Residue "X GLU 198": "OE1" <-> "OE2" Residue "X GLU 210": "OE1" <-> "OE2" Residue "X GLU 213": "OE1" <-> "OE2" Residue "X ARG 216": "NH1" <-> "NH2" Residue "X GLU 219": "OE1" <-> "OE2" Residue "X GLU 233": "OE1" <-> "OE2" Residue "Y GLU 65": "OE1" <-> "OE2" Residue "Y GLU 66": "OE1" <-> "OE2" Residue "Y GLU 77": "OE1" <-> "OE2" Residue "Y ARG 91": "NH1" <-> "NH2" Residue "Y ARG 109": "NH1" <-> "NH2" Residue "Y GLU 118": "OE1" <-> "OE2" Residue "Y GLU 150": "OE1" <-> "OE2" Residue "Y ARG 162": "NH1" <-> "NH2" Residue "Y ARG 175": "NH1" <-> "NH2" Residue "Y ARG 196": "NH1" <-> "NH2" Residue "Y ARG 210": "NH1" <-> "NH2" Residue "Z GLU 43": "OE1" <-> "OE2" Residue "Z GLU 92": "OE1" <-> "OE2" Residue "0 GLU 136": "OE1" <-> "OE2" Residue "0 GLU 167": "OE1" <-> "OE2" Residue "0 GLU 176": "OE1" <-> "OE2" Residue "1 ARG 19": "NH1" <-> "NH2" Residue "1 ARG 34": "NH1" <-> "NH2" Residue "1 GLU 58": "OE1" <-> "OE2" Residue "1 ARG 63": "NH1" <-> "NH2" Residue "2 ARG 49": "NH1" <-> "NH2" Residue "2 ARG 69": "NH1" <-> "NH2" Residue "3 ARG 104": "NH1" <-> "NH2" Residue "3 ARG 116": "NH1" <-> "NH2" Residue "3 ARG 125": "NH1" <-> "NH2" Residue "3 ARG 168": "NH1" <-> "NH2" Residue "3 ARG 183": "NH1" <-> "NH2" Residue "5 ARG 80": "NH1" <-> "NH2" Residue "5 GLU 95": "OE1" <-> "OE2" Residue "5 ARG 110": "NH1" <-> "NH2" Residue "5 ARG 162": "NH1" <-> "NH2" Residue "5 ARG 223": "NH1" <-> "NH2" Residue "5 GLU 244": "OE1" <-> "OE2" Residue "5 GLU 254": "OE1" <-> "OE2" Residue "5 GLU 267": "OE1" <-> "OE2" Residue "5 ARG 303": "NH1" <-> "NH2" Residue "5 ARG 350": "NH1" <-> "NH2" Residue "5 GLU 399": "OE1" <-> "OE2" Residue "5 GLU 409": "OE1" <-> "OE2" Residue "6 ARG 27": "NH1" <-> "NH2" Residue "6 ARG 28": "NH1" <-> "NH2" Residue "6 ARG 56": "NH1" <-> "NH2" Residue "6 ARG 58": "NH1" <-> "NH2" Residue "6 ARG 60": "NH1" <-> "NH2" Residue "6 ARG 72": "NH1" <-> "NH2" Residue "6 ARG 136": "NH1" <-> "NH2" Residue "6 ARG 159": "NH1" <-> "NH2" Residue "6 GLU 197": "OE1" <-> "OE2" Residue "6 GLU 207": "OE1" <-> "OE2" Residue "6 ARG 261": "NH1" <-> "NH2" Residue "6 ARG 296": "NH1" <-> "NH2" Residue "6 ARG 299": "NH1" <-> "NH2" Residue "6 ARG 322": "NH1" <-> "NH2" Residue "6 GLU 343": "OE1" <-> "OE2" Residue "6 ARG 364": "NH1" <-> "NH2" Residue "6 GLU 374": "OE1" <-> "OE2" Residue "7 GLU 66": "OE1" <-> "OE2" Residue "7 GLU 97": "OE1" <-> "OE2" Residue "7 ARG 168": "NH1" <-> "NH2" Residue "7 GLU 171": "OE1" <-> "OE2" Residue "7 GLU 220": "OE1" <-> "OE2" Residue "7 GLU 228": "OE1" <-> "OE2" Residue "7 GLU 242": "OE1" <-> "OE2" Residue "7 ARG 250": "NH1" <-> "NH2" Residue "7 ARG 271": "NH1" <-> "NH2" Residue "8 ARG 137": "NH1" <-> "NH2" Residue "8 GLU 141": "OE1" <-> "OE2" Residue "8 GLU 145": "OE1" <-> "OE2" Residue "8 GLU 160": "OE1" <-> "OE2" Residue "9 ARG 25": "NH1" <-> "NH2" Residue "9 ARG 28": "NH1" <-> "NH2" Residue "9 ARG 49": "NH1" <-> "NH2" Residue "9 GLU 55": "OE1" <-> "OE2" Residue "9 GLU 82": "OE1" <-> "OE2" Residue "9 GLU 124": "OE1" <-> "OE2" Residue "a GLU 104": "OE1" <-> "OE2" Residue "a GLU 110": "OE1" <-> "OE2" Residue "a ARG 122": "NH1" <-> "NH2" Residue "a ARG 128": "NH1" <-> "NH2" Residue "a ARG 131": "NH1" <-> "NH2" Residue "a ARG 133": "NH1" <-> "NH2" Residue "a ARG 142": "NH1" <-> "NH2" Residue "b ARG 28": "NH1" <-> "NH2" Residue "b ARG 41": "NH1" <-> "NH2" Residue "b ARG 49": "NH1" <-> "NH2" Residue "b GLU 50": "OE1" <-> "OE2" Residue "b ARG 114": "NH1" <-> "NH2" Residue "b ARG 144": "NH1" <-> "NH2" Residue "b ARG 146": "NH1" <-> "NH2" Residue "c ARG 52": "NH1" <-> "NH2" Residue "c GLU 71": "OE1" <-> "OE2" Residue "c GLU 81": "OE1" <-> "OE2" Residue "c GLU 127": "OE1" <-> "OE2" Residue "c GLU 163": "OE1" <-> "OE2" Residue "c GLU 176": "OE1" <-> "OE2" Residue "c GLU 182": "OE1" <-> "OE2" Residue "c ARG 216": "NH1" <-> "NH2" Residue "c GLU 227": "OE1" <-> "OE2" Residue "c GLU 287": "OE1" <-> "OE2" Residue "d ARG 159": "NH1" <-> "NH2" Residue "d GLU 166": "OE1" <-> "OE2" Residue "d GLU 249": "OE1" <-> "OE2" Residue "e PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 40": "OE1" <-> "OE2" Residue "g ARG 90": "NH1" <-> "NH2" Residue "g ARG 105": "NH1" <-> "NH2" Residue "h GLU 71": "OE1" <-> "OE2" Residue "h GLU 92": "OE1" <-> "OE2" Residue "h ARG 116": "NH1" <-> "NH2" Residue "i ARG 46": "NH1" <-> "NH2" Residue "i GLU 49": "OE1" <-> "OE2" Residue "i GLU 67": "OE1" <-> "OE2" Residue "i ARG 75": "NH1" <-> "NH2" Residue "i GLU 87": "OE1" <-> "OE2" Residue "i ARG 93": "NH1" <-> "NH2" Residue "i ARG 123": "NH1" <-> "NH2" Residue "j ARG 28": "NH1" <-> "NH2" Residue "j GLU 45": "OE1" <-> "OE2" Residue "j ARG 55": "NH1" <-> "NH2" Residue "j ARG 65": "NH1" <-> "NH2" Residue "j ARG 66": "NH1" <-> "NH2" Residue "j GLU 71": "OE1" <-> "OE2" Residue "j ARG 76": "NH1" <-> "NH2" Residue "j ARG 94": "NH1" <-> "NH2" Residue "j ARG 103": "NH1" <-> "NH2" Residue "k GLU 28": "OE1" <-> "OE2" Residue "k ARG 31": "NH1" <-> "NH2" Residue "k ARG 77": "NH1" <-> "NH2" Residue "l ARG 115": "NH1" <-> "NH2" Residue "l GLU 116": "OE1" <-> "OE2" Residue "l ARG 120": "NH1" <-> "NH2" Residue "l ARG 128": "NH1" <-> "NH2" Residue "l ARG 131": "NH1" <-> "NH2" Residue "m ARG 72": "NH1" <-> "NH2" Residue "o ARG 23": "NH1" <-> "NH2" Residue "o GLU 44": "OE1" <-> "OE2" Residue "o GLU 59": "OE1" <-> "OE2" Residue "o ARG 60": "NH1" <-> "NH2" Residue "o ARG 68": "NH1" <-> "NH2" Residue "o GLU 69": "OE1" <-> "OE2" Residue "o GLU 72": "OE1" <-> "OE2" Residue "p GLU 38": "OE1" <-> "OE2" Residue "p ASP 70": "OD1" <-> "OD2" Residue "p GLU 113": "OE1" <-> "OE2" Residue "p GLU 132": "OE1" <-> "OE2" Residue "q ARG 33": "NH1" <-> "NH2" Residue "q ARG 38": "NH1" <-> "NH2" Residue "q GLU 43": "OE1" <-> "OE2" Residue "q TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 63": "NH1" <-> "NH2" Residue "q GLU 88": "OE1" <-> "OE2" Residue "q GLU 89": "OE1" <-> "OE2" Residue "q GLU 101": "OE1" <-> "OE2" Residue "q GLU 110": "OE1" <-> "OE2" Residue "q ARG 114": "NH1" <-> "NH2" Residue "q GLU 118": "OE1" <-> "OE2" Residue "r GLU 40": "OE1" <-> "OE2" Residue "r GLU 59": "OE1" <-> "OE2" Residue "r GLU 110": "OE1" <-> "OE2" Residue "r GLU 111": "OE1" <-> "OE2" Residue "r ARG 132": "NH1" <-> "NH2" Residue "r ARG 153": "NH1" <-> "NH2" Residue "r ARG 171": "NH1" <-> "NH2" Residue "s ARG 59": "NH1" <-> "NH2" Residue "s ARG 81": "NH1" <-> "NH2" Residue "s ARG 158": "NH1" <-> "NH2" Residue "s ARG 160": "NH1" <-> "NH2" Residue "s ARG 162": "NH1" <-> "NH2" Residue "s GLU 167": "OE1" <-> "OE2" Residue "s GLU 168": "OE1" <-> "OE2" Residue "s GLU 170": "OE1" <-> "OE2" Residue "s ARG 212": "NH1" <-> "NH2" Residue "s GLU 214": "OE1" <-> "OE2" Residue "s GLU 215": "OE1" <-> "OE2" Residue "s ARG 219": "NH1" <-> "NH2" Residue "s ARG 222": "NH1" <-> "NH2" Residue "s ARG 223": "NH1" <-> "NH2" Residue "s ARG 242": "NH1" <-> "NH2" Residue "s GLU 260": "OE1" <-> "OE2" Residue "s ARG 276": "NH1" <-> "NH2" Residue "s ARG 308": "NH1" <-> "NH2" Residue "s GLU 309": "OE1" <-> "OE2" Residue "s GLU 348": "OE1" <-> "OE2" Residue "s ARG 389": "NH1" <-> "NH2" Residue "AB GLU 77": "OE1" <-> "OE2" Residue "AB ARG 147": "NH1" <-> "NH2" Residue "AB ARG 149": "NH1" <-> "NH2" Residue "AB GLU 164": "OE1" <-> "OE2" Residue "AB ARG 169": "NH1" <-> "NH2" Residue "AB ARG 172": "NH1" <-> "NH2" Residue "AB ARG 188": "NH1" <-> "NH2" Residue "AB ARG 210": "NH1" <-> "NH2" Residue "AB ARG 264": "NH1" <-> "NH2" Residue "AB GLU 268": "OE1" <-> "OE2" Residue "AC ARG 38": "NH1" <-> "NH2" Residue "AC GLU 55": "OE1" <-> "OE2" Residue "AC PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD GLU 97": "OE1" <-> "OE2" Residue "AD ARG 136": "NH1" <-> "NH2" Residue "AD GLU 166": "OE1" <-> "OE2" Residue "AD GLU 178": "OE1" <-> "OE2" Residue "AD ARG 189": "NH1" <-> "NH2" Residue "AD ARG 191": "NH1" <-> "NH2" Residue "AD ARG 274": "NH1" <-> "NH2" Residue "AD GLU 283": "OE1" <-> "OE2" Residue "AD ARG 284": "NH1" <-> "NH2" Residue "AD GLU 286": "OE1" <-> "OE2" Residue "AD ARG 297": "NH1" <-> "NH2" Residue "AD GLU 372": "OE1" <-> "OE2" Residue "AD ARG 392": "NH1" <-> "NH2" Residue "AD ARG 427": "NH1" <-> "NH2" Residue "AE ARG 15": "NH1" <-> "NH2" Residue "AE GLU 44": "OE1" <-> "OE2" Residue "AE ARG 50": "NH1" <-> "NH2" Residue "AE ARG 84": "NH1" <-> "NH2" Residue "AE ARG 90": "NH1" <-> "NH2" Residue "AE GLU 104": "OE1" <-> "OE2" Residue "AE GLU 106": "OE1" <-> "OE2" Residue "AE GLU 115": "OE1" <-> "OE2" Residue "AF GLU 61": "OE1" <-> "OE2" Residue "AF GLU 67": "OE1" <-> "OE2" Residue "AF ARG 166": "NH1" <-> "NH2" Residue "AF ARG 180": "NH1" <-> "NH2" Residue "AF GLU 203": "OE1" <-> "OE2" Residue "AF ARG 222": "NH1" <-> "NH2" Residue "AF ARG 234": "NH1" <-> "NH2" Residue "AG GLU 97": "OE1" <-> "OE2" Residue "AG GLU 129": "OE1" <-> "OE2" Residue "AG ARG 134": "NH1" <-> "NH2" Residue "AG ARG 145": "NH1" <-> "NH2" Residue "AG ARG 243": "NH1" <-> "NH2" Residue "AG GLU 264": "OE1" <-> "OE2" Residue "AG ARG 345": "NH1" <-> "NH2" Residue "AG GLU 362": "OE1" <-> "OE2" Residue "AG ARG 365": "NH1" <-> "NH2" Residue "AG ARG 375": "NH1" <-> "NH2" Residue "AG ARG 388": "NH1" <-> "NH2" Residue "AG ARG 389": "NH1" <-> "NH2" Residue "AG ARG 396": "NH1" <-> "NH2" Residue "AH GLU 68": "OE1" <-> "OE2" Residue "AH ARG 75": "NH1" <-> "NH2" Residue "AH GLU 135": "OE1" <-> "OE2" Residue "AH GLU 144": "OE1" <-> "OE2" Residue "AH ARG 162": "NH1" <-> "NH2" Residue "AH GLU 166": "OE1" <-> "OE2" Residue "AI GLU 81": "OE1" <-> "OE2" Residue "AI GLU 82": "OE1" <-> "OE2" Residue "AI GLU 115": "OE1" <-> "OE2" Residue "AI ARG 148": "NH1" <-> "NH2" Residue "AI ARG 187": "NH1" <-> "NH2" Residue "AI ARG 189": "NH1" <-> "NH2" Residue "AJ ARG 44": "NH1" <-> "NH2" Residue "AJ ARG 82": "NH1" <-> "NH2" Residue "AJ ARG 89": "NH1" <-> "NH2" Residue "AK ARG 33": "NH1" <-> "NH2" Residue "AK ARG 51": "NH1" <-> "NH2" Residue "AK ARG 58": "NH1" <-> "NH2" Residue "AK ARG 98": "NH1" <-> "NH2" Residue "AK ARG 102": "NH1" <-> "NH2" Residue "AK ARG 108": "NH1" <-> "NH2" Residue "AK ARG 112": "NH1" <-> "NH2" Residue "AL GLU 120": "OE1" <-> "OE2" Residue "AL ARG 123": "NH1" <-> "NH2" Residue "AL ARG 128": "NH1" <-> "NH2" Residue "AL ARG 137": "NH1" <-> "NH2" Residue "AL ARG 163": "NH1" <-> "NH2" Residue "AL GLU 188": "OE1" <-> "OE2" Residue "AL TYR 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL ARG 202": "NH1" <-> "NH2" Residue "AL ARG 225": "NH1" <-> "NH2" Residue "AM ARG 13": "NH1" <-> "NH2" Residue "AM ARG 20": "NH1" <-> "NH2" Residue "AM ARG 33": "NH1" <-> "NH2" Residue "AM ARG 43": "NH1" <-> "NH2" Residue "AM ARG 46": "NH1" <-> "NH2" Residue "AN ARG 11": "NH1" <-> "NH2" Residue "AN ARG 46": "NH1" <-> "NH2" Residue "AN GLU 80": "OE1" <-> "OE2" Residue "AN GLU 83": "OE1" <-> "OE2" Residue "AO ARG 67": "NH1" <-> "NH2" Residue "AO ARG 79": "NH1" <-> "NH2" Residue "AO ARG 91": "NH1" <-> "NH2" Residue "AO ARG 96": "NH1" <-> "NH2" Residue "AO ARG 173": "NH1" <-> "NH2" Residue "AO TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AO GLU 212": "OE1" <-> "OE2" Residue "AO ARG 218": "NH1" <-> "NH2" Residue "AO GLU 227": "OE1" <-> "OE2" Residue "AP GLU 55": "OE1" <-> "OE2" Residue "AP TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AP ARG 141": "NH1" <-> "NH2" Residue "AQ ARG 10": "NH1" <-> "NH2" Residue "AQ GLU 16": "OE1" <-> "OE2" Residue "AQ GLU 20": "OE1" <-> "OE2" Residue "AQ ARG 42": "NH1" <-> "NH2" Residue "AQ ARG 43": "NH1" <-> "NH2" Residue "AQ ARG 51": "NH1" <-> "NH2" Residue "AR ARG 116": "NH1" <-> "NH2" Residue "AR GLU 134": "OE1" <-> "OE2" Residue "AR ARG 135": "NH1" <-> "NH2" Residue "AR ARG 175": "NH1" <-> "NH2" Residue "AR GLU 176": "OE1" <-> "OE2" Residue "AR ARG 191": "NH1" <-> "NH2" Residue "AR GLU 236": "OE1" <-> "OE2" Residue "AR ARG 256": "NH1" <-> "NH2" Residue "AR ARG 263": "NH1" <-> "NH2" Residue "AR ARG 266": "NH1" <-> "NH2" Residue "AS ARG 21": "NH1" <-> "NH2" Residue "AS ARG 42": "NH1" <-> "NH2" Residue "AS GLU 43": "OE1" <-> "OE2" Residue "AS ARG 50": "NH1" <-> "NH2" Residue "AS GLU 111": "OE1" <-> "OE2" Residue "AT ARG 6": "NH1" <-> "NH2" Residue "AT ARG 11": "NH1" <-> "NH2" Residue "AT GLU 39": "OE1" <-> "OE2" Residue "AT ARG 45": "NH1" <-> "NH2" Residue "AT ARG 103": "NH1" <-> "NH2" Residue "AT ARG 137": "NH1" <-> "NH2" Residue "AU ARG 27": "NH1" <-> "NH2" Residue "AU ARG 30": "NH1" <-> "NH2" Residue "AU GLU 40": "OE1" <-> "OE2" Residue "AU ARG 86": "NH1" <-> "NH2" Residue "AU ARG 93": "NH1" <-> "NH2" Residue "AU ARG 103": "NH1" <-> "NH2" Residue "AU ARG 115": "NH1" <-> "NH2" Residue "AU ARG 123": "NH1" <-> "NH2" Residue "AU GLU 138": "OE1" <-> "OE2" Residue "AU GLU 144": "OE1" <-> "OE2" Residue "AU GLU 145": "OE1" <-> "OE2" Residue "AU ARG 152": "NH1" <-> "NH2" Residue "AU ARG 193": "NH1" <-> "NH2" Residue "AU GLU 194": "OE1" <-> "OE2" Residue "AU ARG 199": "NH1" <-> "NH2" Residue "AV GLU 62": "OE1" <-> "OE2" Residue "AV ARG 82": "NH1" <-> "NH2" Residue "AV ARG 105": "NH1" <-> "NH2" Residue "AV ARG 202": "NH1" <-> "NH2" Residue "AV GLU 321": "OE1" <-> "OE2" Residue "AV GLU 368": "OE1" <-> "OE2" Residue "AW GLU 132": "OE1" <-> "OE2" Residue "AW GLU 148": "OE1" <-> "OE2" Residue "AX GLU 53": "OE1" <-> "OE2" Residue "AX GLU 64": "OE1" <-> "OE2" Residue "AX GLU 76": "OE1" <-> "OE2" Residue "AX ARG 86": "NH1" <-> "NH2" Residue "AX ARG 102": "NH1" <-> "NH2" Residue "AX ARG 166": "NH1" <-> "NH2" Residue "AX GLU 246": "OE1" <-> "OE2" Residue "AX ARG 294": "NH1" <-> "NH2" Residue "AX ARG 320": "NH1" <-> "NH2" Residue "AX GLU 354": "OE1" <-> "OE2" Residue "AX GLU 392": "OE1" <-> "OE2" Residue "AY GLU 300": "OE1" <-> "OE2" Residue "AY GLU 327": "OE1" <-> "OE2" Residue "AY PHE 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AY GLU 330": "OE1" <-> "OE2" Residue "AY GLU 335": "OE1" <-> "OE2" Residue "AY GLU 352": "OE1" <-> "OE2" Residue "AZ GLU 21": "OE1" <-> "OE2" Residue "AZ ARG 66": "NH1" <-> "NH2" Residue "AZ ARG 89": "NH1" <-> "NH2" Residue "A0 ARG 7": "NH1" <-> "NH2" Residue "A0 ARG 27": "NH1" <-> "NH2" Residue "A0 ARG 29": "NH1" <-> "NH2" Residue "A0 ARG 60": "NH1" <-> "NH2" Residue "A0 ARG 63": "NH1" <-> "NH2" Residue "A0 ARG 78": "NH1" <-> "NH2" Residue "A0 GLU 91": "OE1" <-> "OE2" Residue "A0 ARG 96": "NH1" <-> "NH2" Residue "A0 ARG 99": "NH1" <-> "NH2" Residue "A0 ARG 129": "NH1" <-> "NH2" Residue "A0 GLU 130": "OE1" <-> "OE2" Residue "A0 ARG 195": "NH1" <-> "NH2" Residue "A0 ARG 197": "NH1" <-> "NH2" Residue "A0 GLU 199": "OE1" <-> "OE2" Residue "A1 GLU 100": "OE1" <-> "OE2" Residue "A1 GLU 104": "OE1" <-> "OE2" Residue "A1 GLU 144": "OE1" <-> "OE2" Residue "A1 ARG 167": "NH1" <-> "NH2" Residue "A1 ARG 169": "NH1" <-> "NH2" Residue "A1 ARG 215": "NH1" <-> "NH2" Residue "A1 GLU 237": "OE1" <-> "OE2" Residue "A1 GLU 249": "OE1" <-> "OE2" Residue "A1 GLU 254": "OE1" <-> "OE2" Residue "A1 GLU 259": "OE1" <-> "OE2" Residue "A2 ARG 7": "NH1" <-> "NH2" Residue "A2 GLU 35": "OE1" <-> "OE2" Residue "A2 ARG 36": "NH1" <-> "NH2" Residue "A2 ARG 37": "NH1" <-> "NH2" Residue "A2 ARG 79": "NH1" <-> "NH2" Residue "A2 GLU 91": "OE1" <-> "OE2" Residue "A2 GLU 95": "OE1" <-> "OE2" Residue "A2 ARG 110": "NH1" <-> "NH2" Residue "A3 ARG 135": "NH1" <-> "NH2" Residue "A3 ARG 144": "NH1" <-> "NH2" Residue "A3 ARG 151": "NH1" <-> "NH2" Residue "A3 ARG 175": "NH1" <-> "NH2" Residue "A4 ARG 80": "NH1" <-> "NH2" Residue "A4 GLU 114": "OE1" <-> "OE2" Residue "A4 ARG 454": "NH1" <-> "NH2" Residue "A4 PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 158384 Number of models: 1 Model: "" Number of chains: 97 Chain: "A" Number of atoms: 31261 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1472, 31261 Classifications: {'RNA': 1472} Modifications used: {'rna2p_pur': 155, 'rna2p_pyr': 110, 'rna3p_pur': 622, 'rna3p_pyr': 585} Link IDs: {'rna2p': 264, 'rna3p': 1207} Chain breaks: 14 Chain: "B" Number of atoms: 1191 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 1191 Classifications: {'RNA': 56} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 29, 'rna3p_pyr': 26} Link IDs: {'rna2p': 1, 'rna3p': 54} Chain breaks: 4 Chain: "D" Number of atoms: 1842 Number of conformers: 1 Conformer: "" Number of residues, atoms: 236, 1842 Classifications: {'peptide': 236} Link IDs: {'PTRANS': 12, 'TRANS': 223} Chain: "E" Number of atoms: 2365 Number of conformers: 1 Conformer: "" Number of residues, atoms: 300, 2365 Classifications: {'peptide': 300} Link IDs: {'CIS': 2, 'PTRANS': 24, 'TRANS': 273} Chain breaks: 1 Chain: "F" Number of atoms: 2013 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 2013 Classifications: {'peptide': 250} Link IDs: {'PTRANS': 21, 'TRANS': 228} Chain: "H" Number of atoms: 784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 784 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 5, 'TRANS': 89} Chain: "I" Number of atoms: 1283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1283 Classifications: {'peptide': 158} Link IDs: {'PTRANS': 11, 'TRANS': 146} Chain breaks: 1 Chain: "J" Number of atoms: 1061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1061 Classifications: {'peptide': 140} Link IDs: {'CIS': 1, 'PTRANS': 9, 'TRANS': 129} Chain: "K" Number of atoms: 1451 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1451 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 15, 'TRANS': 161} Chain: "L" Number of atoms: 889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 889 Classifications: {'peptide': 115} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 105} Chain: "M" Number of atoms: 2305 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2305 Classifications: {'peptide': 287} Link IDs: {'PTRANS': 26, 'TRANS': 260} Chain: "N" Number of atoms: 1654 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1654 Classifications: {'peptide': 205} Link IDs: {'PTRANS': 14, 'TRANS': 190} Chain: "O" Number of atoms: 1245 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1245 Classifications: {'peptide': 152} Link IDs: {'PTRANS': 9, 'TRANS': 142} Chain: "P" Number of atoms: 1080 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1080 Classifications: {'peptide': 133} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 126} Chain breaks: 1 Chain: "Q" Number of atoms: 1822 Number of conformers: 1 Conformer: "" Number of residues, atoms: 219, 1822 Classifications: {'peptide': 219} Link IDs: {'PTRANS': 14, 'TRANS': 204} Chain: "R" Number of atoms: 1153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1153 Classifications: {'peptide': 140} Link IDs: {'CIS': 1, 'PTRANS': 3, 'TRANS': 135} Chain: "S" Number of atoms: 1251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1251 Classifications: {'peptide': 156} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 145} Chain: "T" Number of atoms: 1368 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1368 Classifications: {'peptide': 166} Link IDs: {'PTRANS': 12, 'TRANS': 153} Chain: "U" Number of atoms: 922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 922 Classifications: {'peptide': 111} Link IDs: {'PTRANS': 9, 'TRANS': 101} Chain: "V" Number of atoms: 1551 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1551 Classifications: {'peptide': 189} Link IDs: {'CIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain breaks: 2 Chain: "W" Number of atoms: 871 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 871 Classifications: {'peptide': 111} Link IDs: {'PTRANS': 6, 'TRANS': 104} Chain: "X" Number of atoms: 2027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 2027 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 17, 'TRANS': 225} Chain: "Y" Number of atoms: 1517 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1517 Classifications: {'peptide': 176} Link IDs: {'PTRANS': 7, 'TRANS': 168} Chain: "Z" Number of atoms: 978 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 978 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 11, 'TRANS': 108} Chain: "0" Number of atoms: 880 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 880 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 7, 'TRANS': 100} Chain: "1" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 433 Classifications: {'peptide': 52} Link IDs: {'PTRANS': 1, 'TRANS': 50} Chain: "2" Number of atoms: 376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 376 Classifications: {'peptide': 46} Link IDs: {'PTRANS': 2, 'TRANS': 43} Chain: "3" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 831 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "4" Number of atoms: 322 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 322 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 1, 'TRANS': 34} Chain: "5" Number of atoms: 3064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 376, 3064 Classifications: {'peptide': 376} Link IDs: {'CIS': 2, 'PCIS': 1, 'PTRANS': 30, 'TRANS': 342} Chain breaks: 3 Chain: "6" Number of atoms: 2636 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2636 Classifications: {'peptide': 325} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'CIS': 2, 'PTRANS': 30, 'TRANS': 292} Chain breaks: 5 Unresolved non-hydrogen bonds: 85 Unresolved non-hydrogen angles: 105 Unresolved non-hydrogen dihedrals: 65 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 4, 'GLU:plan': 4, 'ARG:plan': 5, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 60 Chain: "7" Number of atoms: 2158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 266, 2158 Classifications: {'peptide': 266} Link IDs: {'CIS': 1, 'PTRANS': 15, 'TRANS': 249} Chain breaks: 3 Chain: "8" Number of atoms: 836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 836 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 9, 'TRANS': 89} Chain: "9" Number of atoms: 873 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 873 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 9, 'TRANS': 99} Chain breaks: 1 Chain: "a" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 686 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 10, 'TRANS': 71} Chain breaks: 1 Chain: "b" Number of atoms: 1178 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1178 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 9, 'TRANS': 138} Chain: "c" Number of atoms: 2217 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2217 Classifications: {'peptide': 275} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 258} Chain breaks: 1 Chain: "d" Number of atoms: 1347 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1347 Classifications: {'peptide': 162} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 11, 'TRANS': 148} Chain breaks: 2 Chain: "e" Number of atoms: 1762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1762 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 9, 'TRANS': 207} Chain breaks: 2 Chain: "f" Number of atoms: 1039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1039 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 3, 'TRANS': 127} Chain breaks: 2 Chain: "g" Number of atoms: 1067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1067 Classifications: {'peptide': 129} Link IDs: {'PCIS': 2, 'PTRANS': 13, 'TRANS': 113} Chain: "h" Number of atoms: 827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 827 Classifications: {'peptide': 100} Link IDs: {'CIS': 1, 'PTRANS': 7, 'TRANS': 91} Chain breaks: 1 Chain: "i" Number of atoms: 827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 827 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 5, 'TRANS': 91} Chain: "j" Number of atoms: 684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 684 Classifications: {'peptide': 85} Link IDs: {'PTRANS': 6, 'TRANS': 78} Chain: "k" Number of atoms: 655 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 655 Classifications: {'peptide': 84} Link IDs: {'CIS': 1, 'PTRANS': 2, 'TRANS': 80} Chain: "l" Number of atoms: 221 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 221 Classifications: {'peptide': 23} Link IDs: {'TRANS': 22} Chain: "m" Number of atoms: 372 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 372 Classifications: {'peptide': 45} Link IDs: {'PTRANS': 3, 'TRANS': 41} Chain: "o" Number of atoms: 797 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 797 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 5, 'TRANS': 88} Chain: "p" Number of atoms: 1058 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1058 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain breaks: 3 Chain: "q" Number of atoms: 1076 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1076 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 14, 'TRANS': 113} Chain: "r" Number of atoms: 1203 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1203 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 16, 'TRANS': 129} Chain breaks: 2 Chain: "s" Number of atoms: 3036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 370, 3036 Classifications: {'peptide': 370} Link IDs: {'PTRANS': 21, 'TRANS': 348} Chain breaks: 1 Chain: "t" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 140 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'TRANS': 27} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 84 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {'UNK:plan-1': 28} Unresolved non-hydrogen planarities: 28 Chain: "u" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 42 Classifications: {'RNA': 2} Modifications used: {'rna2p_pur': 1, 'rna3p_pyr': 1} Link IDs: {'rna3p': 1} Chain: "AA" Number of atoms: 19606 Number of conformers: 1 Conformer: "" Number of residues, atoms: 923, 19606 Classifications: {'RNA': 923} Modifications used: {'rna2p_pur': 68, 'rna2p_pyr': 78, 'rna3p_pur': 415, 'rna3p_pyr': 362} Link IDs: {'rna2p': 146, 'rna3p': 776} Chain breaks: 8 Chain: "AB" Number of atoms: 1768 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1768 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 10, 'TRANS': 206} Chain: "AC" Number of atoms: 1082 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1082 Classifications: {'peptide': 132} Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 124} Chain: "AD" Number of atoms: 2557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 322, 2557 Classifications: {'peptide': 322} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 307} Chain breaks: 2 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "AE" Number of atoms: 972 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 972 Classifications: {'peptide': 122} Link IDs: {'CIS': 3, 'PTRANS': 6, 'TRANS': 112} Chain: "AF" Number of atoms: 1668 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1668 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 12, 'TRANS': 188} Chain breaks: 1 Chain: "AG" Number of atoms: 2516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 305, 2516 Classifications: {'peptide': 305} Link IDs: {'PTRANS': 11, 'TRANS': 293} Chain breaks: 1 Chain: "AH" Number of atoms: 999 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 999 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "AI" Number of atoms: 1011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1011 Classifications: {'peptide': 136} Link IDs: {'CIS': 1, 'PTRANS': 9, 'TRANS': 125} Chain: "AJ" Number of atoms: 838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 838 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 10, 'TRANS': 97} Chain: "AK" Number of atoms: 861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 861 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 4, 'TRANS': 96} Chain: "AL" Number of atoms: 1382 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 1382 Classifications: {'peptide': 164} Link IDs: {'PTRANS': 7, 'TRANS': 156} Chain: "AM" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 920 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "AN" Number of atoms: 846 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 846 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 6, 'TRANS': 100} Chain: "AO" Number of atoms: 1528 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1528 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 20, 'TRANS': 164} Chain: "AP" Number of atoms: 774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 774 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 7, 'TRANS': 88} Chain: "AQ" Number of atoms: 740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 740 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 2, 'TRANS': 83} Chain: "AR" Number of atoms: 2008 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 2008 Classifications: {'peptide': 242} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 11, 'TRANS': 228} Chain: "AS" Number of atoms: 1042 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1042 Classifications: {'peptide': 126} Link IDs: {'CIS': 1, 'PTRANS': 7, 'TRANS': 117} Chain: "AT" Number of atoms: 1330 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1330 Classifications: {'peptide': 162} Link IDs: {'PTRANS': 11, 'TRANS': 150} Chain: "AU" Number of atoms: 1461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1461 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 4, 'TRANS': 168} Chain: "AV" Number of atoms: 2702 Number of conformers: 1 Conformer: "" Number of residues, atoms: 328, 2702 Classifications: {'peptide': 328} Link IDs: {'PTRANS': 8, 'TRANS': 319} Chain breaks: 3 Chain: "AW" Number of atoms: 766 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 766 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "AX" Number of atoms: 2531 Number of conformers: 1 Conformer: "" Number of residues, atoms: 316, 2531 Classifications: {'peptide': 316} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 19, 'TRANS': 296} Chain breaks: 2 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "AY" Number of atoms: 914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 914 Classifications: {'peptide': 108} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 102} Chain: "AZ" Number of atoms: 740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 740 Classifications: {'peptide': 87} Link IDs: {'CIS': 1, 'PTRANS': 3, 'TRANS': 82} Chain: "A0" Number of atoms: 1684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1684 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 14, 'TRANS': 186} Chain breaks: 1 Chain: "A1" Number of atoms: 2076 Number of conformers: 1 Conformer: "" Number of residues, atoms: 256, 2076 Classifications: {'peptide': 256} Link IDs: {'CIS': 1, 'PTRANS': 17, 'TRANS': 237} Chain breaks: 1 Chain: "A2" Number of atoms: 925 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 925 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 8, 'TRANS': 107} Chain: "A3" Number of atoms: 610 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 610 Classifications: {'peptide': 69} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 66} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "A4" Number of atoms: 2838 Number of conformers: 1 Conformer: "" Number of residues, atoms: 414, 2838 Classifications: {'peptide': 414} Incomplete info: {'backbone_only': 2, 'truncation_to_alanine': 157} Link IDs: {'PTRANS': 10, 'TRANS': 403} Chain breaks: 25 Unresolved non-hydrogen bonds: 331 Unresolved non-hydrogen angles: 490 Unresolved non-hydrogen dihedrals: 174 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'UNK:plan-1': 147, 'PHE:plan': 1} Unresolved non-hydrogen planarities: 165 Chain: "A" Number of atoms: 97 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 97 Unusual residues: {' MG': 97} Classifications: {'undetermined': 97} Link IDs: {None: 96} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "0" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "4" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "g" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "r" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "AA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Unusual residues: {' MG': 28} Classifications: {'undetermined': 28} Link IDs: {None: 27} Chain: "AB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "AO" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "AP" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "AT" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "AX" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 64148 SG CYS 0 110 171.213 243.582 184.093 1.00113.00 S ATOM 64170 SG CYS 0 113 171.745 247.360 181.120 1.00125.01 S ATOM 64250 SG CYS 0 123 171.122 243.659 180.286 1.00104.58 S ATOM 64273 SG CYS 0 126 174.160 244.143 182.103 1.00108.64 S ATOM 66487 SG CYS 4 76 94.377 161.204 168.888 1.00138.91 S ATOM 66510 SG CYS 4 79 94.723 165.522 169.860 1.00116.37 S ATOM 66634 SG CYS 4 92 96.445 163.846 172.512 1.00120.80 S ATOM 39743 SG CYS I 64 67.673 192.029 176.964 1.00144.46 S ATOM 92341 SG CYS r 70 69.265 190.679 180.952 1.00135.53 S ATOM 92656 SG CYS r 108 70.541 189.106 178.436 1.00106.59 S ATOM A0R6S SG CYSAP 65 195.282 134.441 56.399 1.00139.88 S ATOM A0R7E SG CYSAP 68 198.644 134.251 55.904 1.00158.72 S ATOM A0VHH SG CYSAT 141 188.781 95.751 152.747 1.00128.20 S ATOM A0VJ3 SG CYSAT 149 185.118 96.796 153.571 1.00116.00 S Time building chain proxies: 57.94, per 1000 atoms: 0.37 Number of scatterers: 158384 At special positions: 0 Unit cell: (253.26, 325.62, 245.22, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 7 29.99 S 471 16.00 P 2455 15.00 Mg 127 11.99 O 35547 8.00 N 28774 7.00 C 91003 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYSAO 94 " - pdb=" SG CYSAO 105 " distance=2.02 Simple disulfide: pdb=" SG CYSAO 94 " - pdb=" SG CYSAO 108 " distance=2.03 Simple disulfide: pdb=" SG CYSAO 94 " - pdb=" SG CYSAO 143 " distance=2.03 Simple disulfide: pdb=" SG CYSAO 105 " - pdb=" SG CYSAO 143 " distance=2.05 Simple disulfide: pdb=" SG CYSA2 55 " - pdb=" SG CYSA2 66 " distance=2.03 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: 50.64 Conformation dependent library (CDL) restraints added in 14.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN 0 200 " pdb="ZN ZN 0 200 " - pdb=" SG CYS 0 126 " pdb="ZN ZN 0 200 " - pdb=" SG CYS 0 113 " pdb="ZN ZN 0 200 " - pdb=" SG CYS 0 123 " pdb="ZN ZN 0 200 " - pdb=" SG CYS 0 110 " pdb=" ZN 4 200 " pdb="ZN ZN 4 200 " - pdb=" SG CYS 4 92 " pdb="ZN ZN 4 200 " - pdb=" SG CYS 4 79 " pdb="ZN ZN 4 200 " - pdb=" SG CYS 4 76 " pdb=" ZN r 200 " pdb="ZN ZN r 200 " - pdb=" SG CYS I 64 " pdb="ZN ZN r 200 " - pdb=" SG CYS r 70 " pdb="ZN ZN r 200 " - pdb=" SG CYS r 108 " pdb=" ZNAB 300 " pdb="ZN ZNAB 300 " - pdb=" NE2 HISAB 93 " pdb=" ZNAP 200 " pdb="ZN ZNAP 200 " - pdb=" SG CYSAP 65 " pdb="ZN ZNAP 200 " - pdb=" SG CYSAP 68 " pdb=" ZNAT 200 " pdb="ZN ZNAT 200 " - pdb=" SG CYSAT 141 " pdb="ZN ZNAT 200 " - pdb=" SG CYSAT 149 " Number of angles added : 6 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24734 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: 452 helices and 97 sheets defined 45.9% alpha, 11.4% beta 662 base pairs and 1142 stacking pairs defined. Time for finding SS restraints: 84.56 Creating SS restraints... Processing helix chain 'D' and resid 183 through 188 removed outlier: 3.537A pdb=" N LEU D 187 " --> pdb=" O PRO D 183 " (cutoff:3.500A) Proline residue: D 188 - end of helix No H-bonds generated for 'chain 'D' and resid 183 through 188' Processing helix chain 'D' and resid 259 through 267 removed outlier: 3.688A pdb=" N ASN D 263 " --> pdb=" O LYS D 259 " (cutoff:3.500A) Processing helix chain 'D' and resid 249 through 254 removed outlier: 3.929A pdb=" N HIS D 252 " --> pdb=" O ASN D 249 " (cutoff:3.500A) removed outlier: 6.138A pdb=" N ASN D 253 " --> pdb=" O VAL D 250 " (cutoff:3.500A) Processing helix chain 'E' and resid 54 through 83 Proline residue: E 59 - end of helix removed outlier: 4.963A pdb=" N CYS E 78 " --> pdb=" O ALA E 74 " (cutoff:3.500A) Proline residue: E 79 - end of helix removed outlier: 4.002A pdb=" N ASP E 82 " --> pdb=" O CYS E 78 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLU E 83 " --> pdb=" O PRO E 79 " (cutoff:3.500A) Processing helix chain 'E' and resid 153 through 158 removed outlier: 4.197A pdb=" N LYS E 157 " --> pdb=" O SER E 153 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ALA E 158 " --> pdb=" O ARG E 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 153 through 158' Processing helix chain 'E' and resid 159 through 169 removed outlier: 3.921A pdb=" N GLY E 169 " --> pdb=" O TYR E 165 " (cutoff:3.500A) Processing helix chain 'E' and resid 217 through 222 removed outlier: 3.941A pdb=" N ARG E 221 " --> pdb=" O GLY E 217 " (cutoff:3.500A) Processing helix chain 'F' and resid 83 through 88 Processing helix chain 'F' and resid 92 through 108 removed outlier: 4.741A pdb=" N LYS F 107 " --> pdb=" O GLN F 103 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ARG F 108 " --> pdb=" O LYS F 104 " (cutoff:3.500A) Processing helix chain 'F' and resid 116 through 121 removed outlier: 3.821A pdb=" N VAL F 120 " --> pdb=" O THR F 116 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ARG F 121 " --> pdb=" O ARG F 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 116 through 121' Processing helix chain 'F' and resid 166 through 185 removed outlier: 3.560A pdb=" N ASP F 185 " --> pdb=" O LYS F 181 " (cutoff:3.500A) Processing helix chain 'F' and resid 199 through 211 removed outlier: 3.575A pdb=" N LEU F 203 " --> pdb=" O ASP F 199 " (cutoff:3.500A) Processing helix chain 'F' and resid 227 through 238 removed outlier: 3.711A pdb=" N VAL F 231 " --> pdb=" O PRO F 227 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ARG F 236 " --> pdb=" O GLU F 232 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU F 237 " --> pdb=" O ALA F 233 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N LYS F 238 " --> pdb=" O THR F 234 " (cutoff:3.500A) Processing helix chain 'F' and resid 244 through 249 removed outlier: 6.186A pdb=" N ASN F 249 " --> pdb=" O ALA F 245 " (cutoff:3.500A) Processing helix chain 'F' and resid 250 through 257 removed outlier: 4.883A pdb=" N GLN F 257 " --> pdb=" O MET F 253 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 279 removed outlier: 3.626A pdb=" N GLN F 276 " --> pdb=" O LYS F 272 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ASP F 277 " --> pdb=" O LEU F 273 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N SER F 278 " --> pdb=" O LEU F 274 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N ARG F 279 " --> pdb=" O TRP F 275 " (cutoff:3.500A) Processing helix chain 'H' and resid 74 through 80 removed outlier: 3.580A pdb=" N ARG H 78 " --> pdb=" O HIS H 74 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N VAL H 79 " --> pdb=" O ARG H 75 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N TYR H 80 " --> pdb=" O ARG H 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 74 through 80' Processing helix chain 'H' and resid 115 through 121 Processing helix chain 'H' and resid 122 through 127 removed outlier: 3.593A pdb=" N GLN H 126 " --> pdb=" O ARG H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 133 through 147 removed outlier: 3.988A pdb=" N LYS H 138 " --> pdb=" O PRO H 134 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LEU H 139 " --> pdb=" O GLU H 135 " (cutoff:3.500A) Processing helix chain 'I' and resid 41 through 52 removed outlier: 3.632A pdb=" N GLU I 52 " --> pdb=" O MET I 48 " (cutoff:3.500A) Processing helix chain 'I' and resid 61 through 66 removed outlier: 3.949A pdb=" N LEU I 65 " --> pdb=" O HIS I 61 " (cutoff:3.500A) Proline residue: I 66 - end of helix No H-bonds generated for 'chain 'I' and resid 61 through 66' Processing helix chain 'I' and resid 77 through 93 Processing helix chain 'I' and resid 105 through 120 removed outlier: 3.625A pdb=" N HIS I 119 " --> pdb=" O GLN I 115 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 127 through 139 Proline residue: I 133 - end of helix Processing helix chain 'I' and resid 142 through 147 removed outlier: 4.667A pdb=" N LEU I 146 " --> pdb=" O ASN I 142 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE I 147 " --> pdb=" O LEU I 143 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 142 through 147' Processing helix chain 'I' and resid 160 through 172 removed outlier: 4.623A pdb=" N MET I 164 " --> pdb=" O LYS I 160 " (cutoff:3.500A) Proline residue: I 172 - end of helix Processing helix chain 'I' and resid 187 through 197 Processing helix chain 'J' and resid 36 through 43 removed outlier: 3.855A pdb=" N GLN J 41 " --> pdb=" O PRO J 37 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ARG J 42 " --> pdb=" O VAL J 38 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLY J 43 " --> pdb=" O LEU J 39 " (cutoff:3.500A) Processing helix chain 'J' and resid 45 through 61 removed outlier: 4.111A pdb=" N LYS J 61 " --> pdb=" O THR J 57 " (cutoff:3.500A) Processing helix chain 'J' and resid 86 through 96 Processing helix chain 'J' and resid 113 through 126 removed outlier: 4.171A pdb=" N GLN J 126 " --> pdb=" O ARG J 122 " (cutoff:3.500A) Processing helix chain 'J' and resid 136 through 152 removed outlier: 4.120A pdb=" N VAL J 140 " --> pdb=" O PRO J 136 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N SER J 143 " --> pdb=" O SER J 139 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE J 144 " --> pdb=" O VAL J 140 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N GLY J 152 " --> pdb=" O ALA J 148 " (cutoff:3.500A) Processing helix chain 'K' and resid 5 through 15 Processing helix chain 'K' and resid 27 through 41 removed outlier: 3.600A pdb=" N MET K 34 " --> pdb=" O LYS K 30 " (cutoff:3.500A) Processing helix chain 'K' and resid 70 through 75 Processing helix chain 'K' and resid 91 through 99 Processing helix chain 'K' and resid 101 through 113 Proline residue: K 113 - end of helix Processing helix chain 'K' and resid 116 through 126 removed outlier: 4.495A pdb=" N THR K 120 " --> pdb=" O LEU K 116 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N HIS K 126 " --> pdb=" O MET K 122 " (cutoff:3.500A) Processing helix chain 'K' and resid 134 through 141 Processing helix chain 'K' and resid 154 through 159 removed outlier: 3.660A pdb=" N TYR K 158 " --> pdb=" O ARG K 154 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N THR K 159 " --> pdb=" O LEU K 155 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 154 through 159' Processing helix chain 'K' and resid 160 through 167 Proline residue: K 167 - end of helix Processing helix chain 'L' and resid 44 through 49 removed outlier: 3.728A pdb=" N ASN L 48 " --> pdb=" O SER L 44 " (cutoff:3.500A) Processing helix chain 'L' and resid 125 through 131 removed outlier: 4.400A pdb=" N LYS L 129 " --> pdb=" O THR L 125 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N ARG L 130 " --> pdb=" O SER L 126 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU L 131 " --> pdb=" O LEU L 127 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 125 through 131' Processing helix chain 'L' and resid 134 through 142 removed outlier: 3.937A pdb=" N LEU L 138 " --> pdb=" O TYR L 134 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N GLN L 142 " --> pdb=" O LEU L 138 " (cutoff:3.500A) Processing helix chain 'M' and resid 10 through 20 removed outlier: 3.718A pdb=" N ASP M 14 " --> pdb=" O ALA M 10 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLY M 18 " --> pdb=" O ASP M 14 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N LEU M 19 " --> pdb=" O LEU M 15 " (cutoff:3.500A) Proline residue: M 20 - end of helix Processing helix chain 'M' and resid 55 through 60 removed outlier: 3.732A pdb=" N ARG M 59 " --> pdb=" O GLY M 55 " (cutoff:3.500A) Processing helix chain 'M' and resid 73 through 78 removed outlier: 3.900A pdb=" N ILE M 78 " --> pdb=" O PHE M 74 " (cutoff:3.500A) Processing helix chain 'M' and resid 86 through 91 removed outlier: 5.965A pdb=" N ARG M 91 " --> pdb=" O HIS M 87 " (cutoff:3.500A) Processing helix chain 'M' and resid 97 through 108 Processing helix chain 'M' and resid 117 through 125 Processing helix chain 'M' and resid 160 through 171 Processing helix chain 'M' and resid 180 through 190 Proline residue: M 190 - end of helix Processing helix chain 'M' and resid 191 through 197 Processing helix chain 'M' and resid 207 through 215 Proline residue: M 212 - end of helix Processing helix chain 'M' and resid 225 through 241 removed outlier: 4.135A pdb=" N PHE M 229 " --> pdb=" O ASP M 225 " (cutoff:3.500A) Proline residue: M 230 - end of helix Processing helix chain 'M' and resid 252 through 258 removed outlier: 3.690A pdb=" N THR M 258 " --> pdb=" O LYS M 254 " (cutoff:3.500A) Processing helix chain 'M' and resid 287 through 296 Processing helix chain 'N' and resid 69 through 74 removed outlier: 5.471A pdb=" N GLY N 74 " --> pdb=" O SER N 70 " (cutoff:3.500A) Processing helix chain 'N' and resid 98 through 113 removed outlier: 3.501A pdb=" N ILE N 109 " --> pdb=" O MET N 105 " (cutoff:3.500A) Processing helix chain 'N' and resid 168 through 184 removed outlier: 3.834A pdb=" N VAL N 172 " --> pdb=" O GLU N 168 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N GLY N 174 " --> pdb=" O GLU N 170 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N PHE N 175 " --> pdb=" O GLU N 171 " (cutoff:3.500A) Proline residue: N 184 - end of helix Processing helix chain 'N' and resid 191 through 209 Processing helix chain 'N' and resid 214 through 222 Processing helix chain 'N' and resid 225 through 231 removed outlier: 4.491A pdb=" N VAL N 229 " --> pdb=" O GLY N 225 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N SER N 231 " --> pdb=" O ARG N 227 " (cutoff:3.500A) Processing helix chain 'N' and resid 232 through 238 removed outlier: 4.800A pdb=" N THR N 236 " --> pdb=" O PRO N 232 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS N 238 " --> pdb=" O ASP N 234 " (cutoff:3.500A) Processing helix chain 'O' and resid 21 through 40 Processing helix chain 'O' and resid 46 through 67 removed outlier: 3.559A pdb=" N LYS O 58 " --> pdb=" O GLY O 54 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLY O 66 " --> pdb=" O TYR O 62 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N ASP O 67 " --> pdb=" O GLY O 63 " (cutoff:3.500A) Processing helix chain 'O' and resid 69 through 80 Processing helix chain 'O' and resid 82 through 98 removed outlier: 6.654A pdb=" N ILE O 86 " --> pdb=" O GLU O 82 " (cutoff:3.500A) Proline residue: O 87 - end of helix removed outlier: 3.857A pdb=" N LEU O 93 " --> pdb=" O LEU O 89 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N ALA O 94 " --> pdb=" O PHE O 90 " (cutoff:3.500A) Proline residue: O 95 - end of helix Processing helix chain 'O' and resid 143 through 160 Processing helix chain 'P' and resid 53 through 59 Processing helix chain 'P' and resid 108 through 113 removed outlier: 5.927A pdb=" N LYS P 112 " --> pdb=" O GLU P 108 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N LYS P 113 " --> pdb=" O TRP P 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 108 through 113' Processing helix chain 'P' and resid 120 through 139 Processing helix chain 'P' and resid 148 through 154 Processing helix chain 'P' and resid 155 through 168 Processing helix chain 'Q' and resid 77 through 82 removed outlier: 4.219A pdb=" N ILE Q 81 " --> pdb=" O SER Q 77 " (cutoff:3.500A) Proline residue: Q 82 - end of helix No H-bonds generated for 'chain 'Q' and resid 77 through 82' Processing helix chain 'Q' and resid 88 through 106 removed outlier: 3.776A pdb=" N PHE Q 92 " --> pdb=" O ASP Q 88 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL Q 105 " --> pdb=" O GLU Q 101 " (cutoff:3.500A) Processing helix chain 'Q' and resid 187 through 194 removed outlier: 4.982A pdb=" N ARG Q 191 " --> pdb=" O LEU Q 187 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N ASP Q 192 " --> pdb=" O LEU Q 188 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N LEU Q 194 " --> pdb=" O LEU Q 190 " (cutoff:3.500A) Processing helix chain 'Q' and resid 244 through 249 removed outlier: 4.027A pdb=" N CYS Q 248 " --> pdb=" O ARG Q 244 " (cutoff:3.500A) Processing helix chain 'Q' and resid 250 through 268 removed outlier: 4.276A pdb=" N TRP Q 260 " --> pdb=" O GLU Q 256 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ASN Q 261 " --> pdb=" O ALA Q 257 " (cutoff:3.500A) removed outlier: 5.697A pdb=" N GLN Q 262 " --> pdb=" O GLN Q 258 " (cutoff:3.500A) Proline residue: Q 263 - end of helix removed outlier: 4.212A pdb=" N GLU Q 266 " --> pdb=" O GLN Q 262 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N PHE Q 267 " --> pdb=" O PRO Q 263 " (cutoff:3.500A) Processing helix chain 'Q' and resid 275 through 292 Processing helix chain 'R' and resid 16 through 26 removed outlier: 4.295A pdb=" N ARG R 20 " --> pdb=" O ASP R 16 " (cutoff:3.500A) Processing helix chain 'R' and resid 33 through 38 removed outlier: 4.506A pdb=" N ARG R 37 " --> pdb=" O GLY R 33 " (cutoff:3.500A) Processing helix chain 'R' and resid 46 through 79 removed outlier: 3.518A pdb=" N ARG R 57 " --> pdb=" O CYS R 53 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N TYR R 58 " --> pdb=" O THR R 54 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU R 59 " --> pdb=" O LYS R 55 " (cutoff:3.500A) Processing helix chain 'R' and resid 82 through 94 Processing helix chain 'R' and resid 98 through 108 Processing helix chain 'R' and resid 109 through 134 Processing helix chain 'S' and resid 68 through 90 Processing helix chain 'S' and resid 150 through 155 removed outlier: 3.539A pdb=" N VAL S 154 " --> pdb=" O GLY S 150 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N ARG S 155 " --> pdb=" O LYS S 151 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 150 through 155' Processing helix chain 'T' and resid 49 through 57 removed outlier: 4.377A pdb=" N LYS T 53 " --> pdb=" O ARG T 49 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASN T 55 " --> pdb=" O TRP T 51 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N LYS T 56 " --> pdb=" O GLU T 52 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ILE T 57 " --> pdb=" O LYS T 53 " (cutoff:3.500A) Processing helix chain 'T' and resid 83 through 95 removed outlier: 3.838A pdb=" N LEU T 90 " --> pdb=" O LYS T 86 " (cutoff:3.500A) Processing helix chain 'T' and resid 98 through 110 removed outlier: 3.555A pdb=" N PHE T 108 " --> pdb=" O ALA T 104 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N ASP T 110 " --> pdb=" O LEU T 106 " (cutoff:3.500A) Processing helix chain 'T' and resid 111 through 131 removed outlier: 3.940A pdb=" N LYS T 115 " --> pdb=" O LYS T 111 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE T 116 " --> pdb=" O LYS T 112 " (cutoff:3.500A) Processing helix chain 'T' and resid 191 through 206 removed outlier: 3.672A pdb=" N ARG T 206 " --> pdb=" O GLN T 202 " (cutoff:3.500A) Processing helix chain 'U' and resid 49 through 60 Processing helix chain 'V' and resid 28 through 35 Processing helix chain 'V' and resid 116 through 121 removed outlier: 4.359A pdb=" N VAL V 120 " --> pdb=" O LEU V 116 " (cutoff:3.500A) removed outlier: 8.040A pdb=" N LYS V 121 " --> pdb=" O HIS V 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 116 through 121' Processing helix chain 'V' and resid 178 through 184 Processing helix chain 'V' and resid 193 through 203 Processing helix chain 'W' and resid 110 through 121 removed outlier: 3.847A pdb=" N VAL W 114 " --> pdb=" O ASN W 110 " (cutoff:3.500A) Proline residue: W 121 - end of helix Processing helix chain 'X' and resid 7 through 19 removed outlier: 3.785A pdb=" N TRP X 11 " --> pdb=" O PRO X 7 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N LYS X 12 " --> pdb=" O VAL X 8 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N ARG X 13 " --> pdb=" O TRP X 9 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLY X 19 " --> pdb=" O GLN X 15 " (cutoff:3.500A) Processing helix chain 'X' and resid 20 through 25 Proline residue: X 25 - end of helix Processing helix chain 'X' and resid 26 through 35 removed outlier: 4.187A pdb=" N SER X 31 " --> pdb=" O HIS X 27 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU X 32 " --> pdb=" O TYR X 28 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLU X 35 " --> pdb=" O SER X 31 " (cutoff:3.500A) Processing helix chain 'X' and resid 72 through 79 removed outlier: 3.756A pdb=" N GLN X 76 " --> pdb=" O PRO X 72 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU X 79 " --> pdb=" O SER X 75 " (cutoff:3.500A) Processing helix chain 'X' and resid 128 through 139 Processing helix chain 'X' and resid 140 through 148 Processing helix chain 'X' and resid 149 through 154 removed outlier: 3.770A pdb=" N CYS X 154 " --> pdb=" O GLY X 150 " (cutoff:3.500A) Processing helix chain 'X' and resid 155 through 172 Processing helix chain 'X' and resid 180 through 192 Processing helix chain 'X' and resid 197 through 204 removed outlier: 4.885A pdb=" N TRP X 203 " --> pdb=" O GLU X 199 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL X 204 " --> pdb=" O GLU X 200 " (cutoff:3.500A) Processing helix chain 'X' and resid 207 through 220 Processing helix chain 'X' and resid 225 through 244 removed outlier: 3.642A pdb=" N ILE X 229 " --> pdb=" O PRO X 225 " (cutoff:3.500A) Processing helix chain 'Y' and resid 63 through 69 removed outlier: 4.836A pdb=" N PHE Y 67 " --> pdb=" O GLY Y 63 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N PHE Y 68 " --> pdb=" O LEU Y 64 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N ASP Y 69 " --> pdb=" O GLU Y 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 63 through 69' Processing helix chain 'Y' and resid 86 through 94 removed outlier: 5.151A pdb=" N SER Y 94 " --> pdb=" O LEU Y 90 " (cutoff:3.500A) Processing helix chain 'Y' and resid 95 through 123 Processing helix chain 'Y' and resid 128 through 158 removed outlier: 4.414A pdb=" N LEU Y 132 " --> pdb=" O SER Y 128 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASP Y 133 " --> pdb=" O PRO Y 129 " (cutoff:3.500A) Processing helix chain 'Y' and resid 191 through 198 removed outlier: 3.556A pdb=" N ASN Y 195 " --> pdb=" O ASN Y 191 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ARG Y 196 " --> pdb=" O LYS Y 192 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS Y 197 " --> pdb=" O ARG Y 193 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N ARG Y 198 " --> pdb=" O TYR Y 194 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 191 through 198' Processing helix chain 'Y' and resid 202 through 238 removed outlier: 4.449A pdb=" N ASP Y 206 " --> pdb=" O LEU Y 202 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N HIS Y 207 " --> pdb=" O PRO Y 203 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N PHE Y 208 " --> pdb=" O TYR Y 204 " (cutoff:3.500A) Processing helix chain 'Z' and resid 42 through 47 removed outlier: 4.417A pdb=" N PHE Z 46 " --> pdb=" O PRO Z 42 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N GLN Z 47 " --> pdb=" O GLU Z 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 42 through 47' Processing helix chain 'Z' and resid 49 through 57 removed outlier: 4.224A pdb=" N GLY Z 57 " --> pdb=" O HIS Z 53 " (cutoff:3.500A) Processing helix chain 'Z' and resid 79 through 90 Processing helix chain 'Z' and resid 103 through 114 removed outlier: 3.517A pdb=" N VAL Z 113 " --> pdb=" O LYS Z 109 " (cutoff:3.500A) Processing helix chain '0' and resid 86 through 95 Processing helix chain '0' and resid 96 through 101 removed outlier: 5.654A pdb=" N ILE 0 101 " --> pdb=" O PRO 0 97 " (cutoff:3.500A) Processing helix chain '0' and resid 123 through 146 removed outlier: 3.558A pdb=" N GLY 0 146 " --> pdb=" O GLY 0 142 " (cutoff:3.500A) Processing helix chain '2' and resid 56 through 64 Processing helix chain '2' and resid 65 through 73 removed outlier: 3.823A pdb=" N THR 2 72 " --> pdb=" O ARG 2 68 " (cutoff:3.500A) Proline residue: 2 73 - end of helix Processing helix chain '2' and resid 74 through 86 Processing helix chain '3' and resid 107 through 114 removed outlier: 3.703A pdb=" N ILE 3 111 " --> pdb=" O VAL 3 107 " (cutoff:3.500A) Processing helix chain '3' and resid 132 through 137 removed outlier: 5.209A pdb=" N THR 3 137 " --> pdb=" O LEU 3 133 " (cutoff:3.500A) Processing helix chain '3' and resid 138 through 146 Processing helix chain '3' and resid 151 through 163 removed outlier: 4.662A pdb=" N THR 3 163 " --> pdb=" O ASP 3 159 " (cutoff:3.500A) Processing helix chain '3' and resid 177 through 182 removed outlier: 3.895A pdb=" N HIS 3 181 " --> pdb=" O TYR 3 177 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ASP 3 182 " --> pdb=" O GLN 3 178 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 177 through 182' Processing helix chain '5' and resid 35 through 40 removed outlier: 3.564A pdb=" N ARG 5 39 " --> pdb=" O VAL 5 35 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N LYS 5 40 " --> pdb=" O ARG 5 36 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 35 through 40' Processing helix chain '5' and resid 47 through 52 removed outlier: 4.540A pdb=" N GLU 5 51 " --> pdb=" O ASP 5 47 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ILE 5 52 " --> pdb=" O ARG 5 48 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 47 through 52' Processing helix chain '5' and resid 116 through 125 Processing helix chain '5' and resid 133 through 141 removed outlier: 3.669A pdb=" N VAL 5 140 " --> pdb=" O VAL 5 136 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ASP 5 141 " --> pdb=" O LEU 5 137 " (cutoff:3.500A) Processing helix chain '5' and resid 150 through 163 removed outlier: 4.003A pdb=" N VAL 5 154 " --> pdb=" O GLN 5 150 " (cutoff:3.500A) Processing helix chain '5' and resid 172 through 196 Proline residue: 5 178 - end of helix removed outlier: 3.910A pdb=" N GLN 5 191 " --> pdb=" O LEU 5 187 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N ILE 5 192 " --> pdb=" O CYS 5 188 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N LEU 5 193 " --> pdb=" O LYS 5 189 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N LYS 5 194 " --> pdb=" O SER 5 190 " (cutoff:3.500A) Proline residue: 5 196 - end of helix Processing helix chain '5' and resid 241 through 252 removed outlier: 3.527A pdb=" N GLU 5 246 " --> pdb=" O ARG 5 242 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LYS 5 249 " --> pdb=" O ILE 5 245 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N ASN 5 250 " --> pdb=" O GLU 5 246 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N HIS 5 251 " --> pdb=" O ALA 5 247 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N VAL 5 252 " --> pdb=" O THR 5 248 " (cutoff:3.500A) Processing helix chain '5' and resid 299 through 304 removed outlier: 5.009A pdb=" N LEU 5 304 " --> pdb=" O ARG 5 300 " (cutoff:3.500A) Processing helix chain '5' and resid 305 through 329 Processing helix chain '5' and resid 407 through 420 removed outlier: 4.710A pdb=" N PHE 5 411 " --> pdb=" O LYS 5 407 " (cutoff:3.500A) Processing helix chain '6' and resid 53 through 68 removed outlier: 4.639A pdb=" N TYR 6 57 " --> pdb=" O SER 6 53 " (cutoff:3.500A) Proline residue: 6 68 - end of helix Processing helix chain '6' and resid 73 through 78 removed outlier: 3.585A pdb=" N TYR 6 77 " --> pdb=" O THR 6 73 " (cutoff:3.500A) Processing helix chain '6' and resid 99 through 118 Processing helix chain '6' and resid 131 through 143 removed outlier: 3.619A pdb=" N VAL 6 135 " --> pdb=" O PRO 6 131 " (cutoff:3.500A) Processing helix chain '6' and resid 144 through 156 removed outlier: 3.806A pdb=" N ARG 6 150 " --> pdb=" O TYR 6 146 " (cutoff:3.500A) Processing helix chain '6' and resid 194 through 199 Processing helix chain '6' and resid 244 through 249 removed outlier: 4.191A pdb=" N GLY 6 248 " --> pdb=" O ARG 6 244 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLN 6 249 " --> pdb=" O VAL 6 245 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 244 through 249' Processing helix chain '6' and resid 292 through 297 removed outlier: 4.014A pdb=" N ARG 6 296 " --> pdb=" O GLN 6 292 " (cutoff:3.500A) Processing helix chain '6' and resid 299 through 307 removed outlier: 3.630A pdb=" N PHE 6 303 " --> pdb=" O ARG 6 299 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N HIS 6 307 " --> pdb=" O PHE 6 303 " (cutoff:3.500A) Processing helix chain '6' and resid 324 through 333 removed outlier: 3.772A pdb=" N THR 6 328 " --> pdb=" O ASP 6 324 " (cutoff:3.500A) Processing helix chain '6' and resid 363 through 370 removed outlier: 4.552A pdb=" N ASP 6 367 " --> pdb=" O LEU 6 363 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N TYR 6 369 " --> pdb=" O TYR 6 365 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG 6 370 " --> pdb=" O LEU 6 366 " (cutoff:3.500A) Processing helix chain '6' and resid 157 through 163 removed outlier: 3.656A pdb=" N PHE 6 162 " --> pdb=" O LEU 6 157 " (cutoff:3.500A) Processing helix chain '7' and resid 36 through 59 removed outlier: 3.984A pdb=" N THR 7 41 " --> pdb=" O PRO 7 37 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLU 7 42 " --> pdb=" O THR 7 38 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU 7 58 " --> pdb=" O ARG 7 54 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N THR 7 59 " --> pdb=" O GLN 7 55 " (cutoff:3.500A) Processing helix chain '7' and resid 87 through 96 removed outlier: 3.524A pdb=" N CYS 7 91 " --> pdb=" O THR 7 87 " (cutoff:3.500A) Processing helix chain '7' and resid 97 through 103 Processing helix chain '7' and resid 135 through 158 removed outlier: 4.410A pdb=" N PHE 7 158 " --> pdb=" O ILE 7 154 " (cutoff:3.500A) Processing helix chain '7' and resid 195 through 213 Processing helix chain '7' and resid 222 through 231 Processing helix chain '7' and resid 233 through 248 Proline residue: 7 248 - end of helix Processing helix chain '7' and resid 309 through 322 removed outlier: 3.746A pdb=" N LYS 7 322 " --> pdb=" O GLU 7 318 " (cutoff:3.500A) Processing helix chain '7' and resid 271 through 276 removed outlier: 4.636A pdb=" N PHE 7 276 " --> pdb=" O SER 7 273 " (cutoff:3.500A) Processing helix chain '8' and resid 91 through 98 removed outlier: 4.506A pdb=" N LEU 8 95 " --> pdb=" O PRO 8 91 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N ASP 8 96 " --> pdb=" O LEU 8 92 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N LYS 8 97 " --> pdb=" O LYS 8 93 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ALA 8 98 " --> pdb=" O PHE 8 94 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 91 through 98' Processing helix chain '8' and resid 107 through 154 removed outlier: 3.507A pdb=" N THR 8 111 " --> pdb=" O THR 8 107 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLN 8 151 " --> pdb=" O LEU 8 147 " (cutoff:3.500A) Processing helix chain '8' and resid 155 through 163 removed outlier: 4.940A pdb=" N ALA 8 159 " --> pdb=" O PRO 8 155 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU 8 160 " --> pdb=" O LYS 8 156 " (cutoff:3.500A) Processing helix chain '8' and resid 165 through 170 removed outlier: 4.123A pdb=" N LEU 8 168 " --> pdb=" O ASP 8 165 " (cutoff:3.500A) Proline residue: 8 170 - end of helix Processing helix chain '9' and resid 27 through 35 removed outlier: 4.662A pdb=" N GLY 9 35 " --> pdb=" O ARG 9 31 " (cutoff:3.500A) Processing helix chain '9' and resid 53 through 58 removed outlier: 3.608A pdb=" N VAL 9 57 " --> pdb=" O ILE 9 53 " (cutoff:3.500A) Proline residue: 9 58 - end of helix No H-bonds generated for 'chain '9' and resid 53 through 58' Processing helix chain '9' and resid 87 through 103 removed outlier: 4.458A pdb=" N ALA 9 97 " --> pdb=" O SER 9 93 " (cutoff:3.500A) Proline residue: 9 98 - end of helix Processing helix chain 'a' and resid 105 through 117 Processing helix chain 'a' and resid 119 through 124 removed outlier: 4.633A pdb=" N TRP a 123 " --> pdb=" O THR a 119 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N TYR a 124 " --> pdb=" O LYS a 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 119 through 124' Processing helix chain 'a' and resid 127 through 135 removed outlier: 5.764A pdb=" N ASN a 135 " --> pdb=" O ARG a 131 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 7 Proline residue: b 7 - end of helix Processing helix chain 'b' and resid 16 through 21 removed outlier: 4.406A pdb=" N GLY b 20 " --> pdb=" O HIS b 16 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG b 21 " --> pdb=" O ASN b 17 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 16 through 21' Processing helix chain 'b' and resid 37 through 49 removed outlier: 3.842A pdb=" N ARG b 41 " --> pdb=" O GLY b 37 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N GLY b 42 " --> pdb=" O ALA b 38 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N ALA b 43 " --> pdb=" O SER b 39 " (cutoff:3.500A) Processing helix chain 'b' and resid 50 through 59 Proline residue: b 59 - end of helix Processing helix chain 'b' and resid 93 through 108 removed outlier: 5.385A pdb=" N SER b 108 " --> pdb=" O LEU b 104 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 53 removed outlier: 6.337A pdb=" N ALA c 38 " --> pdb=" O GLY c 34 " (cutoff:3.500A) Processing helix chain 'c' and resid 59 through 64 removed outlier: 3.735A pdb=" N LYS c 63 " --> pdb=" O ARG c 59 " (cutoff:3.500A) Proline residue: c 64 - end of helix No H-bonds generated for 'chain 'c' and resid 59 through 64' Processing helix chain 'c' and resid 67 through 80 removed outlier: 3.555A pdb=" N LEU c 79 " --> pdb=" O PHE c 75 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLN c 80 " --> pdb=" O GLY c 76 " (cutoff:3.500A) Processing helix chain 'c' and resid 84 through 94 removed outlier: 3.513A pdb=" N PHE c 92 " --> pdb=" O LEU c 88 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL c 93 " --> pdb=" O LYS c 89 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N ASN c 94 " --> pdb=" O THR c 90 " (cutoff:3.500A) Processing helix chain 'c' and resid 95 through 107 Processing helix chain 'c' and resid 123 through 145 Processing helix chain 'c' and resid 149 through 162 Processing helix chain 'c' and resid 163 through 174 Processing helix chain 'c' and resid 187 through 206 Processing helix chain 'c' and resid 207 through 224 removed outlier: 3.839A pdb=" N ILE c 220 " --> pdb=" O ARG c 216 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N THR c 221 " --> pdb=" O ASP c 217 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLN c 222 " --> pdb=" O PHE c 218 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N MET c 223 " --> pdb=" O LEU c 219 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR c 224 " --> pdb=" O ILE c 220 " (cutoff:3.500A) Processing helix chain 'c' and resid 227 through 233 removed outlier: 4.068A pdb=" N MET c 231 " --> pdb=" O GLU c 227 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N TRP c 232 " --> pdb=" O LEU c 228 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LYS c 233 " --> pdb=" O PHE c 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 227 through 233' Processing helix chain 'c' and resid 236 through 249 removed outlier: 4.023A pdb=" N LEU c 240 " --> pdb=" O ASN c 236 " (cutoff:3.500A) Processing helix chain 'c' and resid 288 through 306 Processing helix chain 'd' and resid 117 through 130 removed outlier: 4.197A pdb=" N ALA d 130 " --> pdb=" O LYS d 126 " (cutoff:3.500A) Processing helix chain 'd' and resid 133 through 155 removed outlier: 3.675A pdb=" N PHE d 137 " --> pdb=" O LYS d 133 " (cutoff:3.500A) Proline residue: d 138 - end of helix Processing helix chain 'd' and resid 156 through 164 removed outlier: 3.848A pdb=" N THR d 162 " --> pdb=" O ASP d 158 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LEU d 163 " --> pdb=" O ARG d 159 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL d 164 " --> pdb=" O LEU d 160 " (cutoff:3.500A) Processing helix chain 'd' and resid 165 through 177 Proline residue: d 170 - end of helix removed outlier: 5.536A pdb=" N ASP d 175 " --> pdb=" O ASP d 171 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ILE d 176 " --> pdb=" O MET d 172 " (cutoff:3.500A) Processing helix chain 'e' and resid 64 through 82 Processing helix chain 'e' and resid 85 through 104 removed outlier: 3.632A pdb=" N ASP e 93 " --> pdb=" O LEU e 89 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N GLU e 94 " --> pdb=" O ARG e 90 " (cutoff:3.500A) Processing helix chain 'e' and resid 116 through 132 removed outlier: 3.892A pdb=" N LEU e 120 " --> pdb=" O LEU e 116 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N LYS e 132 " --> pdb=" O PHE e 128 " (cutoff:3.500A) Processing helix chain 'e' and resid 137 through 143 removed outlier: 5.052A pdb=" N ASP e 141 " --> pdb=" O ILE e 137 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N GLU e 142 " --> pdb=" O THR e 138 " (cutoff:3.500A) Processing helix chain 'e' and resid 183 through 195 Processing helix chain 'e' and resid 256 through 264 removed outlier: 3.571A pdb=" N LEU e 260 " --> pdb=" O THR e 256 " (cutoff:3.500A) Processing helix chain 'e' and resid 266 through 277 removed outlier: 4.283A pdb=" N VAL e 272 " --> pdb=" O TYR e 268 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ARG e 273 " --> pdb=" O LEU e 269 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ARG e 274 " --> pdb=" O ALA e 270 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N PHE e 275 " --> pdb=" O GLN e 271 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N SER e 277 " --> pdb=" O ARG e 273 " (cutoff:3.500A) Processing helix chain 'f' and resid 59 through 64 removed outlier: 3.731A pdb=" N ILE f 63 " --> pdb=" O TYR f 59 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N LYS f 64 " --> pdb=" O LYS f 60 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 59 through 64' Processing helix chain 'f' and resid 99 through 118 removed outlier: 3.623A pdb=" N ALA f 103 " --> pdb=" O ASP f 99 " (cutoff:3.500A) Processing helix chain 'f' and resid 163 through 178 removed outlier: 4.230A pdb=" N ALA f 167 " --> pdb=" O SER f 163 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N GLU f 168 " --> pdb=" O ALA f 164 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE f 169 " --> pdb=" O THR f 165 " (cutoff:3.500A) Processing helix chain 'g' and resid 44 through 53 removed outlier: 4.363A pdb=" N VAL g 48 " --> pdb=" O GLU g 44 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU g 51 " --> pdb=" O PHE g 47 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU g 52 " --> pdb=" O VAL g 48 " (cutoff:3.500A) Proline residue: g 53 - end of helix Processing helix chain 'g' and resid 116 through 133 Proline residue: g 130 - end of helix Processing helix chain 'g' and resid 153 through 165 Processing helix chain 'h' and resid 65 through 78 removed outlier: 5.224A pdb=" N ARG h 69 " --> pdb=" O ASP h 65 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU h 71 " --> pdb=" O GLN h 67 " (cutoff:3.500A) Processing helix chain 'h' and resid 93 through 109 Processing helix chain 'h' and resid 113 through 121 removed outlier: 5.074A pdb=" N HIS h 118 " --> pdb=" O ASN h 114 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N GLN h 119 " --> pdb=" O SER h 115 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N MET h 120 " --> pdb=" O ARG h 116 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N CYS h 121 " --> pdb=" O LEU h 117 " (cutoff:3.500A) Processing helix chain 'h' and resid 122 through 133 removed outlier: 3.855A pdb=" N VAL h 126 " --> pdb=" O ARG h 122 " (cutoff:3.500A) Proline residue: h 133 - end of helix Processing helix chain 'h' and resid 138 through 147 removed outlier: 5.160A pdb=" N ASN h 147 " --> pdb=" O LEU h 143 " (cutoff:3.500A) Processing helix chain 'i' and resid 48 through 54 removed outlier: 3.737A pdb=" N MET i 53 " --> pdb=" O GLU i 49 " (cutoff:3.500A) Processing helix chain 'i' and resid 59 through 64 removed outlier: 4.189A pdb=" N LEU i 63 " --> pdb=" O ASN i 59 " (cutoff:3.500A) Processing helix chain 'i' and resid 69 through 74 removed outlier: 3.902A pdb=" N LEU i 73 " --> pdb=" O HIS i 69 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ILE i 74 " --> pdb=" O PRO i 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 69 through 74' Processing helix chain 'i' and resid 86 through 98 removed outlier: 3.819A pdb=" N ARG i 90 " --> pdb=" O ASN i 86 " (cutoff:3.500A) Processing helix chain 'i' and resid 103 through 123 Processing helix chain 'j' and resid 25 through 32 removed outlier: 4.786A pdb=" N LEU j 29 " --> pdb=" O GLY j 25 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLN j 30 " --> pdb=" O GLN j 26 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN j 31 " --> pdb=" O TRP j 27 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLY j 32 " --> pdb=" O ARG j 28 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 25 through 32' Processing helix chain 'j' and resid 60 through 108 removed outlier: 5.048A pdb=" N ALA j 108 " --> pdb=" O LYS j 104 " (cutoff:3.500A) Processing helix chain 'k' and resid 27 through 36 removed outlier: 3.794A pdb=" N ARG k 31 " --> pdb=" O VAL k 27 " (cutoff:3.500A) Processing helix chain 'k' and resid 39 through 47 removed outlier: 3.616A pdb=" N SER k 44 " --> pdb=" O GLU k 40 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N THR k 45 " --> pdb=" O LYS k 41 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU k 47 " --> pdb=" O ARG k 43 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 96 Processing helix chain 'l' and resid 114 through 136 removed outlier: 3.538A pdb=" N TRP l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N ASN l 135 " --> pdb=" O ARG l 131 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LYS l 136 " --> pdb=" O LEU l 132 " (cutoff:3.500A) Processing helix chain 'm' and resid 35 through 40 removed outlier: 4.664A pdb=" N SER m 39 " --> pdb=" O SER m 35 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU m 40 " --> pdb=" O SER m 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 35 through 40' Processing helix chain 'o' and resid 28 through 51 removed outlier: 4.062A pdb=" N MET o 51 " --> pdb=" O TYR o 47 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 60 removed outlier: 5.797A pdb=" N GLU o 59 " --> pdb=" O THR o 55 " (cutoff:3.500A) Processing helix chain 'o' and resid 63 through 81 removed outlier: 4.124A pdb=" N LYS o 81 " --> pdb=" O ALA o 77 " (cutoff:3.500A) Processing helix chain 'o' and resid 87 through 100 removed outlier: 4.136A pdb=" N GLN o 91 " --> pdb=" O PHE o 87 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LEU o 95 " --> pdb=" O GLN o 91 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ASN o 96 " --> pdb=" O LEU o 92 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N VAL o 97 " --> pdb=" O ASP o 93 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N THR o 98 " --> pdb=" O HIS o 94 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N LYS o 99 " --> pdb=" O LEU o 95 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N LYS o 100 " --> pdb=" O ASN o 96 " (cutoff:3.500A) Processing helix chain 'p' and resid 44 through 50 Proline residue: p 50 - end of helix Processing helix chain 'p' and resid 72 through 77 removed outlier: 4.136A pdb=" N LEU p 76 " --> pdb=" O PRO p 72 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N THR p 77 " --> pdb=" O LEU p 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 72 through 77' Processing helix chain 'p' and resid 112 through 123 Processing helix chain 'p' and resid 142 through 163 removed outlier: 3.581A pdb=" N ASN p 146 " --> pdb=" O TYR p 142 " (cutoff:3.500A) Processing helix chain 'p' and resid 174 through 190 removed outlier: 3.644A pdb=" N ILE p 178 " --> pdb=" O LYS p 174 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ILE p 180 " --> pdb=" O HIS p 176 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU p 181 " --> pdb=" O ARG p 177 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLN p 190 " --> pdb=" O GLU p 186 " (cutoff:3.500A) Processing helix chain 'q' and resid 48 through 53 removed outlier: 3.732A pdb=" N LEU q 52 " --> pdb=" O PRO q 48 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLY q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 48 through 53' Processing helix chain 'q' and resid 54 through 65 Processing helix chain 'q' and resid 71 through 76 removed outlier: 4.547A pdb=" N LEU q 75 " --> pdb=" O VAL q 71 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N TRP q 76 " --> pdb=" O PRO q 72 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 71 through 76' Processing helix chain 'q' and resid 78 through 93 Processing helix chain 'q' and resid 95 through 152 Proline residue: q 129 - end of helix Processing helix chain 'r' and resid 70 through 76 removed outlier: 3.883A pdb=" N TRP r 75 " --> pdb=" O PRO r 71 " (cutoff:3.500A) Processing helix chain 'r' and resid 85 through 94 removed outlier: 3.821A pdb=" N LEU r 89 " --> pdb=" O ASP r 85 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLN r 91 " --> pdb=" O LEU r 87 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N PHE r 92 " --> pdb=" O LEU r 88 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ILE r 93 " --> pdb=" O LEU r 89 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ARG r 94 " --> pdb=" O SER r 90 " (cutoff:3.500A) Processing helix chain 'r' and resid 101 through 106 Processing helix chain 'r' and resid 108 through 126 Processing helix chain 's' and resid 55 through 73 removed outlier: 3.628A pdb=" N VAL s 70 " --> pdb=" O TRP s 66 " (cutoff:3.500A) Processing helix chain 's' and resid 75 through 85 removed outlier: 3.549A pdb=" N LYS s 79 " --> pdb=" O SER s 75 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 111 removed outlier: 4.074A pdb=" N TRP s 105 " --> pdb=" O ASN s 101 " (cutoff:3.500A) Processing helix chain 's' and resid 140 through 155 removed outlier: 3.742A pdb=" N GLU s 153 " --> pdb=" O CYS s 149 " (cutoff:3.500A) Processing helix chain 's' and resid 164 through 169 removed outlier: 5.037A pdb=" N SER s 169 " --> pdb=" O ARG s 165 " (cutoff:3.500A) Processing helix chain 's' and resid 171 through 193 Proline residue: s 175 - end of helix Proline residue: s 190 - end of helix Proline residue: s 193 - end of helix Processing helix chain 's' and resid 267 through 272 removed outlier: 4.541A pdb=" N LEU s 271 " --> pdb=" O LYS s 267 " (cutoff:3.500A) Proline residue: s 272 - end of helix No H-bonds generated for 'chain 's' and resid 267 through 272' Processing helix chain 's' and resid 307 through 315 removed outlier: 4.033A pdb=" N ASN s 315 " --> pdb=" O LEU s 311 " (cutoff:3.500A) Processing helix chain 's' and resid 317 through 344 removed outlier: 4.963A pdb=" N GLU s 321 " --> pdb=" O ALA s 317 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL s 322 " --> pdb=" O ASP s 318 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N PHE s 324 " --> pdb=" O ILE s 320 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLY s 344 " --> pdb=" O ALA s 340 " (cutoff:3.500A) Processing helix chain 's' and resid 380 through 385 removed outlier: 4.159A pdb=" N GLN s 385 " --> pdb=" O THR s 381 " (cutoff:3.500A) Processing helix chain 's' and resid 414 through 427 removed outlier: 4.162A pdb=" N LEU s 418 " --> pdb=" O ASN s 414 " (cutoff:3.500A) Processing helix chain 'AB' and resid 60 through 70 removed outlier: 3.848A pdb=" N ASNAB 64 " --> pdb=" O ASPAB 60 " (cutoff:3.500A) Proline residue: AB 66 - end of helix removed outlier: 4.653A pdb=" N SERAB 70 " --> pdb=" O PROAB 66 " (cutoff:3.500A) Processing helix chain 'AB' and resid 74 through 80 removed outlier: 4.633A pdb=" N LEUAB 78 " --> pdb=" O ASNAB 74 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N PHEAB 79 " --> pdb=" O VALAB 75 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N SERAB 80 " --> pdb=" O LYSAB 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'AB' and resid 74 through 80' Processing helix chain 'AB' and resid 81 through 88 Processing helix chain 'AB' and resid 102 through 107 removed outlier: 5.564A pdb=" N PHEAB 107 " --> pdb=" O GLUAB 103 " (cutoff:3.500A) Processing helix chain 'AB' and resid 117 through 139 removed outlier: 3.754A pdb=" N LYSAB 139 " --> pdb=" O METAB 135 " (cutoff:3.500A) Processing helix chain 'AB' and resid 148 through 163 removed outlier: 6.009A pdb=" N SERAB 152 " --> pdb=" O ASNAB 148 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N TYRAB 153 " --> pdb=" O ARGAB 149 " (cutoff:3.500A) removed outlier: 5.619A pdb=" N LEUAB 154 " --> pdb=" O GLNAB 150 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLYAB 163 " --> pdb=" O ALAAB 159 " (cutoff:3.500A) Processing helix chain 'AB' and resid 178 through 183 removed outlier: 3.853A pdb=" N LEUAB 182 " --> pdb=" O ASNAB 178 " (cutoff:3.500A) Processing helix chain 'AB' and resid 207 through 216 Processing helix chain 'AB' and resid 242 through 274 removed outlier: 3.568A pdb=" N VALAB 246 " --> pdb=" O SERAB 242 " (cutoff:3.500A) Processing helix chain 'AC' and resid 52 through 57 removed outlier: 3.701A pdb=" N HISAC 57 " --> pdb=" O TYRAC 53 " (cutoff:3.500A) Processing helix chain 'AC' and resid 81 through 101 removed outlier: 3.648A pdb=" N ARGAC 85 " --> pdb=" O HISAC 81 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYSAC 94 " --> pdb=" O VALAC 90 " (cutoff:3.500A) Proline residue: AC 101 - end of helix Processing helix chain 'AC' and resid 128 through 148 Processing helix chain 'AC' and resid 61 through 66 Processing helix chain 'AD' and resid 88 through 93 removed outlier: 4.117A pdb=" N LYSAD 92 " --> pdb=" O SERAD 88 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N LEUAD 93 " --> pdb=" O PHEAD 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'AD' and resid 88 through 93' Processing helix chain 'AD' and resid 94 through 104 removed outlier: 3.702A pdb=" N LEUAD 98 " --> pdb=" O THRAD 94 " (cutoff:3.500A) Processing helix chain 'AD' and resid 161 through 185 removed outlier: 3.726A pdb=" N METAD 185 " --> pdb=" O ARGAD 181 " (cutoff:3.500A) Processing helix chain 'AD' and resid 263 through 279 removed outlier: 4.080A pdb=" N LEUAD 279 " --> pdb=" O ALAAD 275 " (cutoff:3.500A) Processing helix chain 'AD' and resid 317 through 328 Processing helix chain 'AD' and resid 341 through 356 removed outlier: 3.718A pdb=" N GLNAD 356 " --> pdb=" O GLYAD 352 " (cutoff:3.500A) Processing helix chain 'AD' and resid 358 through 367 Processing helix chain 'AD' and resid 407 through 416 removed outlier: 3.599A pdb=" N VALAD 411 " --> pdb=" O ASPAD 407 " (cutoff:3.500A) Processing helix chain 'AE' and resid 14 through 33 Processing helix chain 'AE' and resid 73 through 86 removed outlier: 4.458A pdb=" N SERAE 77 " --> pdb=" O ALAAE 73 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ILEAE 86 " --> pdb=" O LEUAE 82 " (cutoff:3.500A) Processing helix chain 'AE' and resid 96 through 101 removed outlier: 4.400A pdb=" N GLNAE 100 " --> pdb=" O HISAE 96 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N GLUAE 101 " --> pdb=" O PROAE 97 " (cutoff:3.500A) No H-bonds generated for 'chain 'AE' and resid 96 through 101' Processing helix chain 'AF' and resid 47 through 53 removed outlier: 4.494A pdb=" N TYRAF 51 " --> pdb=" O ASPAF 47 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ARGAF 52 " --> pdb=" O LYSAF 48 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N LYSAF 53 " --> pdb=" O GLUAF 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'AF' and resid 47 through 53' Processing helix chain 'AF' and resid 61 through 73 removed outlier: 4.746A pdb=" N LEUAF 73 " --> pdb=" O LYSAF 69 " (cutoff:3.500A) Processing helix chain 'AF' and resid 88 through 100 removed outlier: 5.476A pdb=" N ILEAF 100 " --> pdb=" O ASNAF 96 " (cutoff:3.500A) Processing helix chain 'AF' and resid 103 through 127 removed outlier: 3.788A pdb=" N ALAAF 107 " --> pdb=" O ASNAF 103 " (cutoff:3.500A) Processing helix chain 'AF' and resid 140 through 153 Processing helix chain 'AF' and resid 175 through 193 Processing helix chain 'AF' and resid 200 through 215 removed outlier: 3.681A pdb=" N LYSAF 204 " --> pdb=" O LEUAF 200 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N HISAF 214 " --> pdb=" O LEUAF 210 " (cutoff:3.500A) Processing helix chain 'AF' and resid 217 through 234 Processing helix chain 'AG' and resid 71 through 93 removed outlier: 4.927A pdb=" N GLYAG 93 " --> pdb=" O ALAAG 89 " (cutoff:3.500A) Processing helix chain 'AG' and resid 100 through 112 Processing helix chain 'AG' and resid 118 through 123 removed outlier: 3.630A pdb=" N ARGAG 122 " --> pdb=" O GLUAG 118 " (cutoff:3.500A) Proline residue: AG 123 - end of helix No H-bonds generated for 'chain 'AG' and resid 118 through 123' Processing helix chain 'AG' and resid 127 through 132 removed outlier: 3.716A pdb=" N ILEAG 131 " --> pdb=" O HISAG 127 " (cutoff:3.500A) Processing helix chain 'AG' and resid 155 through 176 Processing helix chain 'AG' and resid 201 through 210 Processing helix chain 'AG' and resid 214 through 232 removed outlier: 3.972A pdb=" N GLNAG 232 " --> pdb=" O LEUAG 228 " (cutoff:3.500A) Processing helix chain 'AG' and resid 234 through 246 removed outlier: 4.081A pdb=" N PHEAG 244 " --> pdb=" O PHEAG 240 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ARGAG 246 " --> pdb=" O GLNAG 242 " (cutoff:3.500A) Processing helix chain 'AG' and resid 299 through 305 Proline residue: AG 305 - end of helix Processing helix chain 'AG' and resid 306 through 321 Proline residue: AG 316 - end of helix Processing helix chain 'AG' and resid 336 through 356 removed outlier: 3.961A pdb=" N PHEAG 355 " --> pdb=" O ALAAG 351 " (cutoff:3.500A) Processing helix chain 'AG' and resid 357 through 368 Processing helix chain 'AH' and resid 84 through 103 Processing helix chain 'AH' and resid 149 through 164 removed outlier: 4.064A pdb=" N ASNAH 163 " --> pdb=" O TYRAH 159 " (cutoff:3.500A) Processing helix chain 'AI' and resid 79 through 84 Proline residue: AI 84 - end of helix Processing helix chain 'AI' and resid 111 through 116 removed outlier: 4.942A pdb=" N GLYAI 116 " --> pdb=" O CYSAI 112 " (cutoff:3.500A) Processing helix chain 'AI' and resid 119 through 124 removed outlier: 4.337A pdb=" N GLYAI 123 " --> pdb=" O ASNAI 119 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N THRAI 124 " --> pdb=" O ALAAI 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'AI' and resid 119 through 124' Processing helix chain 'AI' and resid 125 through 143 removed outlier: 3.809A pdb=" N LYSAI 142 " --> pdb=" O ARGAI 138 " (cutoff:3.500A) Processing helix chain 'AI' and resid 156 through 169 removed outlier: 4.282A pdb=" N SERAI 160 " --> pdb=" O PROAI 156 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ALAAI 161 " --> pdb=" O GLYAI 157 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N METAI 162 " --> pdb=" O ARGAI 158 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 32 through 40 Processing helix chain 'AK' and resid 31 through 48 Processing helix chain 'AK' and resid 49 through 60 removed outlier: 4.791A pdb=" N ASNAK 60 " --> pdb=" O SERAK 56 " (cutoff:3.500A) Processing helix chain 'AK' and resid 64 through 79 removed outlier: 3.630A pdb=" N GLNAK 68 " --> pdb=" O PROAK 64 " (cutoff:3.500A) Proline residue: AK 79 - end of helix Processing helix chain 'AK' and resid 107 through 118 removed outlier: 3.827A pdb=" N ARGAK 112 " --> pdb=" O ARGAK 108 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HISAK 117 " --> pdb=" O HISAK 113 " (cutoff:3.500A) Processing helix chain 'AL' and resid 73 through 78 removed outlier: 3.920A pdb=" N GLNAL 77 " --> pdb=" O LEUAL 73 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ASNAL 78 " --> pdb=" O LYSAL 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'AL' and resid 73 through 78' Processing helix chain 'AL' and resid 86 through 94 Processing helix chain 'AL' and resid 99 through 115 removed outlier: 3.809A pdb=" N METAL 103 " --> pdb=" O ASNAL 99 " (cutoff:3.500A) Processing helix chain 'AL' and resid 124 through 146 removed outlier: 4.292A pdb=" N LYSAL 145 " --> pdb=" O GLUAL 141 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N HISAL 146 " --> pdb=" O HISAL 142 " (cutoff:3.500A) Processing helix chain 'AL' and resid 149 through 174 removed outlier: 3.669A pdb=" N LYSAL 153 " --> pdb=" O ASPAL 149 " (cutoff:3.500A) Processing helix chain 'AL' and resid 175 through 186 Processing helix chain 'AL' and resid 200 through 229 removed outlier: 4.095A pdb=" N ALAAL 229 " --> pdb=" O ARGAL 225 " (cutoff:3.500A) Processing helix chain 'AM' and resid 69 through 80 removed outlier: 3.520A pdb=" N HISAM 75 " --> pdb=" O ASPAM 71 " (cutoff:3.500A) Processing helix chain 'AM' and resid 84 through 95 Processing helix chain 'AM' and resid 100 through 125 Processing helix chain 'AO' and resid 55 through 61 removed outlier: 6.933A pdb=" N LEUAO 59 " --> pdb=" O PROAO 55 " (cutoff:3.500A) Processing helix chain 'AO' and resid 62 through 68 Processing helix chain 'AO' and resid 105 through 111 removed outlier: 4.574A pdb=" N ASPAO 110 " --> pdb=" O PROAO 106 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N HISAO 111 " --> pdb=" O ILEAO 107 " (cutoff:3.500A) Processing helix chain 'AO' and resid 119 through 128 removed outlier: 3.667A pdb=" N VALAO 127 " --> pdb=" O LEUAO 123 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N CYSAO 128 " --> pdb=" O GLUAO 124 " (cutoff:3.500A) Processing helix chain 'AO' and resid 136 through 141 removed outlier: 4.108A pdb=" N THRAO 140 " --> pdb=" O TYRAO 136 " (cutoff:3.500A) Processing helix chain 'AO' and resid 143 through 161 Processing helix chain 'AO' and resid 190 through 196 Processing helix chain 'AO' and resid 209 through 221 removed outlier: 3.580A pdb=" N LEUAO 213 " --> pdb=" O PROAO 209 " (cutoff:3.500A) Processing helix chain 'AP' and resid 76 through 85 removed outlier: 3.893A pdb=" N LEUAP 80 " --> pdb=" O ASNAP 76 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHEAP 83 " --> pdb=" O LEUAP 79 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VALAP 84 " --> pdb=" O LEUAP 80 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N SERAP 85 " --> pdb=" O SERAP 81 " (cutoff:3.500A) Processing helix chain 'AP' and resid 93 through 98 Processing helix chain 'AP' and resid 100 through 118 Processing helix chain 'AP' and resid 126 through 131 removed outlier: 4.084A pdb=" N LEUAP 130 " --> pdb=" O ASPAP 126 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N LYSAP 131 " --> pdb=" O PROAP 127 " (cutoff:3.500A) No H-bonds generated for 'chain 'AP' and resid 126 through 131' Processing helix chain 'AQ' and resid 18 through 34 removed outlier: 5.864A pdb=" N ALAAQ 22 " --> pdb=" O ASNAQ 18 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 35 through 45 removed outlier: 4.775A pdb=" N TYRAQ 44 " --> pdb=" O LYSAQ 40 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N TYRAQ 45 " --> pdb=" O HISAQ 41 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 47 through 77 removed outlier: 4.280A pdb=" N ARGAQ 77 " --> pdb=" O ASNAQ 73 " (cutoff:3.500A) Processing helix chain 'AR' and resid 72 through 84 removed outlier: 4.516A pdb=" N GLYAR 84 " --> pdb=" O THRAR 80 " (cutoff:3.500A) Processing helix chain 'AR' and resid 86 through 92 Processing helix chain 'AR' and resid 107 through 128 removed outlier: 4.584A pdb=" N METAR 128 " --> pdb=" O VALAR 124 " (cutoff:3.500A) Processing helix chain 'AR' and resid 185 through 197 Processing helix chain 'AR' and resid 211 through 222 removed outlier: 3.923A pdb=" N ASPAR 222 " --> pdb=" O METAR 218 " (cutoff:3.500A) Processing helix chain 'AR' and resid 223 through 235 removed outlier: 4.249A pdb=" N VALAR 227 " --> pdb=" O ARGAR 223 " (cutoff:3.500A) Processing helix chain 'AR' and resid 239 through 257 removed outlier: 3.622A pdb=" N ILEAR 243 " --> pdb=" O SERAR 239 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ARGAR 256 " --> pdb=" O ASPAR 252 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLYAR 257 " --> pdb=" O ILEAR 253 " (cutoff:3.500A) Processing helix chain 'AR' and resid 258 through 263 removed outlier: 4.872A pdb=" N LEUAR 262 " --> pdb=" O LYSAR 258 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ARGAR 263 " --> pdb=" O TYRAR 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'AR' and resid 258 through 263' Processing helix chain 'AR' and resid 270 through 279 removed outlier: 3.733A pdb=" N TYRAR 274 " --> pdb=" O GLYAR 270 " (cutoff:3.500A) Processing helix chain 'AR' and resid 281 through 292 Processing helix chain 'AR' and resid 293 through 308 Processing helix chain 'AS' and resid 11 through 23 Processing helix chain 'AS' and resid 29 through 39 removed outlier: 4.427A pdb=" N ASPAS 33 " --> pdb=" O PROAS 29 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N VALAS 34 " --> pdb=" O LEUAS 30 " (cutoff:3.500A) Proline residue: AS 39 - end of helix Processing helix chain 'AS' and resid 65 through 78 removed outlier: 4.486A pdb=" N ARGAS 69 " --> pdb=" O TYRAS 65 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ILEAS 70 " --> pdb=" O HISAS 66 " (cutoff:3.500A) Processing helix chain 'AS' and resid 94 through 107 Processing helix chain 'AS' and resid 114 through 127 Processing helix chain 'AT' and resid 8 through 13 removed outlier: 4.419A pdb=" N THRAT 12 " --> pdb=" O PROAT 8 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N LEUAT 13 " --> pdb=" O ILEAT 9 " (cutoff:3.500A) No H-bonds generated for 'chain 'AT' and resid 8 through 13' Processing helix chain 'AT' and resid 14 through 19 removed outlier: 3.624A pdb=" N GLYAT 19 " --> pdb=" O TYRAT 15 " (cutoff:3.500A) Processing helix chain 'AT' and resid 41 through 50 removed outlier: 3.867A pdb=" N ARGAT 45 " --> pdb=" O GLYAT 41 " (cutoff:3.500A) Processing helix chain 'AT' and resid 51 through 60 Proline residue: AT 60 - end of helix Processing helix chain 'AT' and resid 94 through 106 Processing helix chain 'AT' and resid 109 through 125 removed outlier: 4.539A pdb=" N HISAT 125 " --> pdb=" O LYSAT 121 " (cutoff:3.500A) Processing helix chain 'AT' and resid 139 through 144 removed outlier: 4.409A pdb=" N VALAT 143 " --> pdb=" O CYSAT 139 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N GLUAT 144 " --> pdb=" O ILEAT 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'AT' and resid 139 through 144' Processing helix chain 'AU' and resid 35 through 41 removed outlier: 3.939A pdb=" N ILEAU 39 " --> pdb=" O ALAAU 35 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N GLUAU 40 " --> pdb=" O LYSAU 36 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N ARGAU 41 " --> pdb=" O SERAU 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'AU' and resid 35 through 41' Processing helix chain 'AU' and resid 50 through 87 Processing helix chain 'AU' and resid 89 through 154 removed outlier: 3.969A pdb=" N ARGAU 141 " --> pdb=" O LEUAU 137 " (cutoff:3.500A) Processing helix chain 'AU' and resid 156 through 161 Processing helix chain 'AU' and resid 172 through 184 removed outlier: 5.356A pdb=" N ARGAU 176 " --> pdb=" O ASNAU 172 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N ARGAU 184 " --> pdb=" O ALAAU 180 " (cutoff:3.500A) Processing helix chain 'AV' and resid 37 through 42 removed outlier: 4.863A pdb=" N ALAAV 42 " --> pdb=" O HISAV 38 " (cutoff:3.500A) Processing helix chain 'AV' and resid 49 through 64 removed outlier: 4.042A pdb=" N LEUAV 53 " --> pdb=" O CYSAV 49 " (cutoff:3.500A) Processing helix chain 'AV' and resid 68 through 79 removed outlier: 3.875A pdb=" N ILEAV 72 " --> pdb=" O SERAV 68 " (cutoff:3.500A) Processing helix chain 'AV' and resid 81 through 99 removed outlier: 3.611A pdb=" N SERAV 98 " --> pdb=" O LYSAV 94 " (cutoff:3.500A) Proline residue: AV 99 - end of helix Processing helix chain 'AV' and resid 105 through 120 Processing helix chain 'AV' and resid 121 through 132 removed outlier: 4.822A pdb=" N LEUAV 126 " --> pdb=" O GLNAV 122 " (cutoff:3.500A) Processing helix chain 'AV' and resid 141 through 155 removed outlier: 4.085A pdb=" N ASNAV 145 " --> pdb=" O ASNAV 141 " (cutoff:3.500A) Processing helix chain 'AV' and resid 156 through 171 removed outlier: 3.758A pdb=" N ALAAV 160 " --> pdb=" O ASNAV 156 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLUAV 171 " --> pdb=" O VALAV 167 " (cutoff:3.500A) Processing helix chain 'AV' and resid 176 through 193 removed outlier: 4.382A pdb=" N LEUAV 180 " --> pdb=" O PROAV 176 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LYSAV 193 " --> pdb=" O CYSAV 189 " (cutoff:3.500A) Processing helix chain 'AV' and resid 198 through 212 Proline residue: AV 211 - end of helix Processing helix chain 'AV' and resid 217 through 238 removed outlier: 3.754A pdb=" N PHEAV 221 " --> pdb=" O ASNAV 217 " (cutoff:3.500A) Processing helix chain 'AV' and resid 239 through 245 removed outlier: 3.903A pdb=" N VALAV 243 " --> pdb=" O GLYAV 239 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N TYRAV 244 " --> pdb=" O LEUAV 240 " (cutoff:3.500A) Processing helix chain 'AV' and resid 254 through 269 removed outlier: 3.841A pdb=" N ARGAV 258 " --> pdb=" O GLYAV 254 " (cutoff:3.500A) Processing helix chain 'AV' and resid 278 through 291 removed outlier: 4.936A pdb=" N THRAV 291 " --> pdb=" O LEUAV 287 " (cutoff:3.500A) Processing helix chain 'AV' and resid 322 through 345 removed outlier: 3.812A pdb=" N LYSAV 326 " --> pdb=" O THRAV 322 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N LEUAV 327 " --> pdb=" O GLUAV 323 " (cutoff:3.500A) Proline residue: AV 328 - end of helix Processing helix chain 'AV' and resid 355 through 367 removed outlier: 4.055A pdb=" N CYSAV 367 " --> pdb=" O LYSAV 363 " (cutoff:3.500A) Processing helix chain 'AV' and resid 371 through 400 Processing helix chain 'AW' and resid 79 through 87 removed outlier: 4.682A pdb=" N METAW 83 " --> pdb=" O SERAW 79 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SERAW 87 " --> pdb=" O METAW 83 " (cutoff:3.500A) Processing helix chain 'AW' and resid 88 through 93 removed outlier: 3.625A pdb=" N GLYAW 93 " --> pdb=" O LEUAW 89 " (cutoff:3.500A) Processing helix chain 'AW' and resid 130 through 135 removed outlier: 3.942A pdb=" N TYRAW 134 " --> pdb=" O ASPAW 130 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N GLNAW 135 " --> pdb=" O GLYAW 131 " (cutoff:3.500A) No H-bonds generated for 'chain 'AW' and resid 130 through 135' Processing helix chain 'AX' and resid 71 through 78 removed outlier: 4.374A pdb=" N GLUAX 76 " --> pdb=" O PROAX 72 " (cutoff:3.500A) Processing helix chain 'AX' and resid 84 through 95 Processing helix chain 'AX' and resid 102 through 115 removed outlier: 3.798A pdb=" N THRAX 115 " --> pdb=" O TYRAX 111 " (cutoff:3.500A) Processing helix chain 'AX' and resid 133 through 149 removed outlier: 3.949A pdb=" N SERAX 137 " --> pdb=" O GLYAX 133 " (cutoff:3.500A) Processing helix chain 'AX' and resid 157 through 163 removed outlier: 4.275A pdb=" N TRPAX 161 " --> pdb=" O ASPAX 157 " (cutoff:3.500A) Processing helix chain 'AX' and resid 180 through 195 removed outlier: 3.864A pdb=" N ALAAX 184 " --> pdb=" O GLNAX 180 " (cutoff:3.500A) Processing helix chain 'AX' and resid 220 through 232 removed outlier: 4.052A pdb=" N GLUAX 224 " --> pdb=" O SERAX 220 " (cutoff:3.500A) Processing helix chain 'AX' and resid 233 through 251 removed outlier: 4.784A pdb=" N THRAX 237 " --> pdb=" O VALAX 233 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N ASPAX 238 " --> pdb=" O ARGAX 234 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N SERAX 251 " --> pdb=" O LEUAX 247 " (cutoff:3.500A) Processing helix chain 'AX' and resid 264 through 271 removed outlier: 4.247A pdb=" N LEUAX 268 " --> pdb=" O GLYAX 264 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N TRPAX 269 " --> pdb=" O ILEAX 265 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N ARGAX 271 " --> pdb=" O ALAAX 267 " (cutoff:3.500A) Processing helix chain 'AX' and resid 287 through 299 removed outlier: 3.543A pdb=" N LYSAX 298 " --> pdb=" O ARGAX 294 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ASNAX 299 " --> pdb=" O LYSAX 295 " (cutoff:3.500A) Processing helix chain 'AX' and resid 330 through 338 removed outlier: 4.896A pdb=" N ASPAX 338 " --> pdb=" O PHEAX 334 " (cutoff:3.500A) Processing helix chain 'AX' and resid 349 through 364 Processing helix chain 'AX' and resid 373 through 385 removed outlier: 3.789A pdb=" N LYSAX 377 " --> pdb=" O THRAX 373 " (cutoff:3.500A) Processing helix chain 'AX' and resid 387 through 398 Processing helix chain 'AY' and resid 276 through 291 Processing helix chain 'AY' and resid 296 through 308 Processing helix chain 'AY' and resid 327 through 333 removed outlier: 5.607A pdb=" N HISAY 331 " --> pdb=" O GLUAY 327 " (cutoff:3.500A) Processing helix chain 'AY' and resid 334 through 339 removed outlier: 3.861A pdb=" N LEUAY 338 " --> pdb=" O LEUAY 334 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N GLUAY 339 " --> pdb=" O GLUAY 335 " (cutoff:3.500A) No H-bonds generated for 'chain 'AY' and resid 334 through 339' Processing helix chain 'AY' and resid 345 through 362 removed outlier: 3.520A pdb=" N HISAY 349 " --> pdb=" O GLYAY 345 " (cutoff:3.500A) Proline residue: AY 362 - end of helix Processing helix chain 'AY' and resid 365 through 383 removed outlier: 3.568A pdb=" N LYSAY 369 " --> pdb=" O SERAY 365 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 5 through 20 Processing helix chain 'AZ' and resid 27 through 40 removed outlier: 3.797A pdb=" N METAZ 31 " --> pdb=" O ASNAZ 27 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LYSAZ 32 " --> pdb=" O SERAZ 28 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N VALAZ 33 " --> pdb=" O LYSAZ 29 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N VALAZ 34 " --> pdb=" O SERAZ 30 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEUAZ 40 " --> pdb=" O LEUAZ 36 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 45 through 50 removed outlier: 3.702A pdb=" N ASPAZ 50 " --> pdb=" O LYSAZ 46 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 54 through 69 removed outlier: 5.718A pdb=" N TYRAZ 58 " --> pdb=" O ASNAZ 54 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 73 through 90 Processing helix chain 'A0' and resid 9 through 26 removed outlier: 3.584A pdb=" N GLUA0 13 " --> pdb=" O ARGA0 9 " (cutoff:3.500A) Processing helix chain 'A0' and resid 29 through 35 removed outlier: 4.613A pdb=" N LEUA0 33 " --> pdb=" O ARGA0 29 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ALAA0 35 " --> pdb=" O SERA0 31 " (cutoff:3.500A) Processing helix chain 'A0' and resid 51 through 61 removed outlier: 4.133A pdb=" N TRPA0 55 " --> pdb=" O PROA0 51 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N ALAA0 56 " --> pdb=" O VALA0 52 " (cutoff:3.500A) removed outlier: 5.679A pdb=" N ASPA0 57 " --> pdb=" O ARGA0 53 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N VALA0 58 " --> pdb=" O ALAA0 54 " (cutoff:3.500A) Processing helix chain 'A0' and resid 63 through 71 removed outlier: 3.980A pdb=" N ARGA0 70 " --> pdb=" O GLNA0 66 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N LEUA0 71 " --> pdb=" O LEUA0 67 " (cutoff:3.500A) Processing helix chain 'A0' and resid 82 through 89 Processing helix chain 'A0' and resid 146 through 152 removed outlier: 3.584A pdb=" N PHEA0 150 " --> pdb=" O GLUA0 146 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ALAA0 152 " --> pdb=" O GLUA0 148 " (cutoff:3.500A) Processing helix chain 'A0' and resid 167 through 182 Processing helix chain 'A0' and resid 206 through 211 removed outlier: 3.609A pdb=" N LYSA0 210 " --> pdb=" O LYSA0 206 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N GLYA0 211 " --> pdb=" O GLNA0 207 " (cutoff:3.500A) No H-bonds generated for 'chain 'A0' and resid 206 through 211' Processing helix chain 'A1' and resid 55 through 60 removed outlier: 6.408A pdb=" N LYSA1 59 " --> pdb=" O PROA1 55 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N META1 60 " --> pdb=" O ARGA1 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'A1' and resid 55 through 60' Processing helix chain 'A1' and resid 65 through 71 removed outlier: 4.221A pdb=" N VALA1 69 " --> pdb=" O ASPA1 65 " (cutoff:3.500A) Proline residue: A1 71 - end of helix Processing helix chain 'A1' and resid 77 through 82 Proline residue: A1 82 - end of helix Processing helix chain 'A1' and resid 102 through 109 removed outlier: 3.859A pdb=" N LEUA1 106 " --> pdb=" O ASNA1 102 " (cutoff:3.500A) Proline residue: A1 109 - end of helix Processing helix chain 'A1' and resid 115 through 127 Processing helix chain 'A1' and resid 140 through 147 Processing helix chain 'A1' and resid 165 through 170 removed outlier: 4.546A pdb=" N ARGA1 169 " --> pdb=" O ASNA1 165 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N VALA1 170 " --> pdb=" O PROA1 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'A1' and resid 165 through 170' Processing helix chain 'A1' and resid 176 through 181 removed outlier: 3.698A pdb=" N ASNA1 181 " --> pdb=" O LEUA1 177 " (cutoff:3.500A) Processing helix chain 'A1' and resid 184 through 195 removed outlier: 4.390A pdb=" N LYSA1 188 " --> pdb=" O ASPA1 184 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILEA1 191 " --> pdb=" O LYSA1 187 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LYSA1 192 " --> pdb=" O LYSA1 188 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLYA1 195 " --> pdb=" O ILEA1 191 " (cutoff:3.500A) Processing helix chain 'A1' and resid 214 through 236 removed outlier: 3.521A pdb=" N ASNA1 218 " --> pdb=" O LEUA1 214 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N THRA1 236 " --> pdb=" O GLUA1 232 " (cutoff:3.500A) Processing helix chain 'A1' and resid 244 through 249 removed outlier: 4.279A pdb=" N META1 248 " --> pdb=" O THRA1 244 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N GLUA1 249 " --> pdb=" O GLUA1 245 " (cutoff:3.500A) No H-bonds generated for 'chain 'A1' and resid 244 through 249' Processing helix chain 'A1' and resid 255 through 270 Processing helix chain 'A1' and resid 287 through 302 removed outlier: 4.515A pdb=" N GLUA1 302 " --> pdb=" O SERA1 298 " (cutoff:3.500A) Processing helix chain 'A1' and resid 305 through 320 Processing helix chain 'A1' and resid 237 through 243 removed outlier: 3.976A pdb=" N GLUA1 240 " --> pdb=" O GLUA1 237 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYSA1 241 " --> pdb=" O GLUA1 238 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LYSA1 243 " --> pdb=" O GLUA1 240 " (cutoff:3.500A) Processing helix chain 'A2' and resid 45 through 60 removed outlier: 3.511A pdb=" N META2 52 " --> pdb=" O GLUA2 48 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N GLUA2 60 " --> pdb=" O TRPA2 56 " (cutoff:3.500A) Processing helix chain 'A2' and resid 62 through 93 removed outlier: 4.012A pdb=" N CYSA2 66 " --> pdb=" O ARGA2 62 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LYSA2 68 " --> pdb=" O ASPA2 64 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N GLUA2 69 " --> pdb=" O ALAA2 65 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLYA2 72 " --> pdb=" O LYSA2 68 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N THRA2 92 " --> pdb=" O SERA2 88 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N LEUA2 93 " --> pdb=" O ILEA2 89 " (cutoff:3.500A) Processing helix chain 'A2' and resid 100 through 112 Proline residue: A2 112 - end of helix Processing helix chain 'A3' and resid 130 through 151 removed outlier: 3.628A pdb=" N ARGA3 135 " --> pdb=" O LEUA3 131 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARGA3 136 " --> pdb=" O LYSA3 132 " (cutoff:3.500A) Processing helix chain 'A3' and resid 152 through 181 Processing helix chain 'A4' and resid 68 through 79 removed outlier: 4.432A pdb=" N ASNA4 79 " --> pdb=" O ALAA4 75 " (cutoff:3.500A) Processing helix chain 'A4' and resid 99 through 125 Proline residue: A4 125 - end of helix Processing helix chain 'A4' and resid 368 through 380 removed outlier: 3.515A pdb=" N TYRA4 372 " --> pdb=" O SERA4 368 " (cutoff:3.500A) Processing helix chain 'A4' and resid 414 through 426 Processing helix chain 'A4' and resid 430 through 441 Processing helix chain 'A4' and resid 450 through 468 removed outlier: 3.914A pdb=" N ARGA4 454 " --> pdb=" O PROA4 450 " (cutoff:3.500A) Processing helix chain 'A4' and resid 471 through 482 Processing helix chain 'A4' and resid 490 through 503 Processing helix chain 'A4' and resid 508 through 518 Processing helix chain 'A4' and resid 525 through 537 Processing helix chain 'A4' and resid 544 through 561 Processing helix chain 'A4' and resid 574 through 586 Processing helix chain 'A4' and resid 590 through 602 Processing helix chain 'A4' and resid 610 through 621 Processing helix chain 'A4' and resid 625 through 639 Processing sheet with id= 1, first strand: chain 'D' and resid 128 through 131 removed outlier: 3.598A pdb=" N GLN D 128 " --> pdb=" O LEU D 141 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N LEU D 141 " --> pdb=" O ILE D 127 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N PHE D 122 " --> pdb=" O ASN D 165 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP D 161 " --> pdb=" O VAL D 126 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'D' and resid 190 through 194 removed outlier: 4.406A pdb=" N THR D 191 " --> pdb=" O LEU D 216 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N ILE D 225 " --> pdb=" O LEU D 217 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ARG D 232 " --> pdb=" O LEU D 228 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N LEU D 237 " --> pdb=" O TYR D 295 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'D' and resid 139 through 144 removed outlier: 3.594A pdb=" N ARG D 147 " --> pdb=" O GLY D 144 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'E' and resid 98 through 101 Processing sheet with id= 5, first strand: chain 'E' and resid 105 through 111 removed outlier: 4.058A pdb=" N GLY E 105 " --> pdb=" O LEU E 121 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR E 111 " --> pdb=" O GLN E 115 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N GLN E 115 " --> pdb=" O THR E 111 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ASN E 281 " --> pdb=" O VAL E 124 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG E 275 " --> pdb=" O TYR E 284 " (cutoff:3.500A) removed outlier: 7.687A pdb=" N GLU E 330 " --> pdb=" O THR E 278 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'E' and resid 127 through 130 removed outlier: 5.618A pdb=" N HIS E 128 " --> pdb=" O GLY E 148 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N SER E 146 " --> pdb=" O LEU E 130 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'E' and resid 202 through 205 removed outlier: 4.068A pdb=" N GLN E 202 " --> pdb=" O VAL E 273 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'E' and resid 143 through 149 removed outlier: 3.646A pdb=" N ALA E 143 " --> pdb=" O ILE E 181 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY E 149 " --> pdb=" O THR E 175 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N THR E 175 " --> pdb=" O GLY E 149 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'F' and resid 47 through 50 removed outlier: 4.882A pdb=" N VAL F 47 " --> pdb=" O VAL F 77 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ARG F 49 " --> pdb=" O LEU F 79 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLY F 78 " --> pdb=" O VAL F 66 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'F' and resid 186 through 189 removed outlier: 3.781A pdb=" N VAL F 216 " --> pdb=" O THR F 239 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'H' and resid 109 through 114 removed outlier: 4.490A pdb=" N ASP H 110 " --> pdb=" O LEU H 98 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU H 98 " --> pdb=" O ASP H 110 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N GLU H 95 " --> pdb=" O ALA H 132 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA H 132 " --> pdb=" O GLU H 95 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N LEU H 128 " --> pdb=" O THR H 99 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'I' and resid 94 through 100 Processing sheet with id= 13, first strand: chain 'J' and resid 19 through 25 removed outlier: 4.099A pdb=" N ILE J 20 " --> pdb=" O ILE J 70 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE J 70 " --> pdb=" O ILE J 20 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL J 24 " --> pdb=" O LEU J 66 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU J 66 " --> pdb=" O VAL J 24 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLY J 83 " --> pdb=" O PRO J 67 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N LYS J 81 " --> pdb=" O LYS J 69 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS J 73 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N THR J 77 " --> pdb=" O LYS J 73 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'K' and resid 17 through 22 Processing sheet with id= 15, first strand: chain 'K' and resid 77 through 81 removed outlier: 3.510A pdb=" N THR K 81 " --> pdb=" O GLY K 86 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N GLY K 86 " --> pdb=" O THR K 81 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'L' and resid 73 through 76 Processing sheet with id= 17, first strand: chain 'M' and resid 93 through 96 Processing sheet with id= 18, first strand: chain 'M' and resid 273 through 277 Processing sheet with id= 19, first strand: chain 'N' and resid 118 through 123 removed outlier: 6.192A pdb=" N VAL N 160 " --> pdb=" O ARG N 123 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N VAL N 161 " --> pdb=" O ILE N 89 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ALA N 186 " --> pdb=" O LEU N 92 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'N' and resid 128 through 131 No H-bonds generated for sheet with id= 20 Processing sheet with id= 21, first strand: chain 'O' and resid 41 through 45 removed outlier: 4.731A pdb=" N MET O 120 " --> pdb=" O ILE O 110 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ILE O 110 " --> pdb=" O MET O 120 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'P' and resid 78 through 84 removed outlier: 6.762A pdb=" N VAL P 89 " --> pdb=" O THR P 106 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR P 106 " --> pdb=" O VAL P 89 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL P 102 " --> pdb=" O VAL P 93 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'Q' and resid 129 through 135 removed outlier: 4.960A pdb=" N LYS Q 129 " --> pdb=" O ASP Q 123 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ILE Q 116 " --> pdb=" O VAL Q 177 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU Q 173 " --> pdb=" O THR Q 120 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'Q' and resid 139 through 143 removed outlier: 3.979A pdb=" N GLN Q 139 " --> pdb=" O ILE Q 150 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N ARG Q 143 " --> pdb=" O GLY Q 146 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLY Q 146 " --> pdb=" O ARG Q 143 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'S' and resid 105 through 109 removed outlier: 7.538A pdb=" N LEU S 134 " --> pdb=" O GLY S 145 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLY S 145 " --> pdb=" O LEU S 134 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE S 141 " --> pdb=" O ALA S 138 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'S' and resid 112 through 117 removed outlier: 3.580A pdb=" N ASP S 112 " --> pdb=" O ILE S 195 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VAL S 192 " --> pdb=" O ILE S 161 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N GLU S 157 " --> pdb=" O ASN S 196 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N VAL S 156 " --> pdb=" O LEU S 130 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL S 160 " --> pdb=" O GLU S 126 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N GLU S 126 " --> pdb=" O VAL S 160 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'S' and resid 162 through 166 removed outlier: 3.686A pdb=" N GLU S 162 " --> pdb=" O VAL S 192 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N THR S 188 " --> pdb=" O SER S 166 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'S' and resid 168 through 175 removed outlier: 4.526A pdb=" N PHE S 180 " --> pdb=" O ARG S 175 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'T' and resid 71 through 78 removed outlier: 4.553A pdb=" N ALA T 71 " --> pdb=" O GLU T 180 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N LYS T 177 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'T' and resid 152 through 159 No H-bonds generated for sheet with id= 30 Processing sheet with id= 31, first strand: chain 'V' and resid 78 through 81 removed outlier: 3.548A pdb=" N GLN V 78 " --> pdb=" O VAL V 87 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'V' and resid 92 through 98 removed outlier: 5.828A pdb=" N ASN V 92 " --> pdb=" O ALA V 113 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'W' and resid 81 through 84 removed outlier: 3.551A pdb=" N TYR W 90 " --> pdb=" O GLY W 82 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N CYS W 88 " --> pdb=" O GLY W 84 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'W' and resid 97 through 102 Processing sheet with id= 35, first strand: chain 'X' and resid 85 through 91 Processing sheet with id= 36, first strand: chain 'Y' and resid 165 through 170 Processing sheet with id= 37, first strand: chain 'Z' and resid 97 through 101 removed outlier: 4.758A pdb=" N LEU Z 66 " --> pdb=" O LEU Z 122 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N LEU Z 116 " --> pdb=" O ILE Z 72 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain '0' and resid 155 through 160 Processing sheet with id= 39, first strand: chain '1' and resid 29 through 34 removed outlier: 4.473A pdb=" N ARG 1 19 " --> pdb=" O LYS 1 59 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N LEU 1 41 " --> pdb=" O GLU 1 58 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain '1' and resid 15 through 18 removed outlier: 4.195A pdb=" N ARG 1 63 " --> pdb=" O LEU 1 17 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain '3' and resid 122 through 125 removed outlier: 5.657A pdb=" N TRP 3 122 " --> pdb=" O CYS 3 150 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain '4' and resid 79 through 84 removed outlier: 6.770A pdb=" N TRP 4 88 " --> pdb=" O GLN 4 102 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain '5' and resid 126 through 130 removed outlier: 4.311A pdb=" N VAL 5 351 " --> pdb=" O ASP 5 348 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ASP 5 348 " --> pdb=" O VAL 5 351 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N HIS 5 353 " --> pdb=" O GLY 5 346 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU 5 293 " --> pdb=" O VAL 5 345 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N THR 5 347 " --> pdb=" O LEU 5 293 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ASP 5 295 " --> pdb=" O THR 5 347 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain '5' and resid 208 through 214 removed outlier: 4.475A pdb=" N LEU 5 219 " --> pdb=" O ALA 5 103 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain '5' and resid 389 through 392 No H-bonds generated for sheet with id= 45 Processing sheet with id= 46, first strand: chain '5' and resid 230 through 233 removed outlier: 6.814A pdb=" N LEU 5 230 " --> pdb=" O HIS 5 289 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain '6' and resid 183 through 187 removed outlier: 4.398A pdb=" N VAL 6 175 " --> pdb=" O VAL 6 187 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain '6' and resid 231 through 234 removed outlier: 6.579A pdb=" N LEU 6 218 " --> pdb=" O HIS 6 234 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N TRP 6 235 " --> pdb=" O LEU 6 218 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain '6' and resid 311 through 314 removed outlier: 3.721A pdb=" N THR 6 312 " --> pdb=" O LYS 6 274 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N LEU 6 272 " --> pdb=" O ALA 6 314 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain '6' and resid 213 through 220 removed outlier: 4.416A pdb=" N LEU 6 213 " --> pdb=" O GLN 6 275 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR 6 215 " --> pdb=" O PHE 6 273 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N PHE 6 273 " --> pdb=" O THR 6 215 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain '7' and resid 77 through 82 removed outlier: 4.287A pdb=" N THR 7 77 " --> pdb=" O HIS 7 69 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N CYS 7 123 " --> pdb=" O GLU 7 66 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N PHE 7 127 " --> pdb=" O VAL 7 70 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LEU 7 105 " --> pdb=" O LEU 7 128 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain '7' and resid 178 through 184 removed outlier: 6.933A pdb=" N GLN 7 298 " --> pdb=" O SER 7 281 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N SER 7 281 " --> pdb=" O GLN 7 298 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain '7' and resid 217 through 221 Processing sheet with id= 54, first strand: chain 'a' and resid 44 through 51 removed outlier: 5.205A pdb=" N ASN a 44 " --> pdb=" O VAL a 65 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'b' and resid 61 through 68 removed outlier: 3.817A pdb=" N LEU b 29 " --> pdb=" O VAL b 62 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N VAL b 33 " --> pdb=" O ASN b 66 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ALA b 83 " --> pdb=" O TYR b 79 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'c' and resid 254 through 257 removed outlier: 3.668A pdb=" N ARG c 256 " --> pdb=" O GLY c 273 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N SER c 261 " --> pdb=" O LEU c 269 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'c' and resid 269 through 275 removed outlier: 3.716A pdb=" N ALA c 282 " --> pdb=" O LEU c 274 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'd' and resid 192 through 195 removed outlier: 6.374A pdb=" N THR d 213 " --> pdb=" O VAL d 195 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N VAL d 247 " --> pdb=" O HIS d 262 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'e' and resid 168 through 171 removed outlier: 4.670A pdb=" N GLN e 168 " --> pdb=" O PHE e 165 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N ARG e 155 " --> pdb=" O PRO e 57 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N LEU e 159 " --> pdb=" O LEU e 53 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N LEU e 53 " --> pdb=" O LEU e 159 " (cutoff:3.500A) removed outlier: 8.598A pdb=" N VAL e 161 " --> pdb=" O LEU e 51 " (cutoff:3.500A) removed outlier: 11.603A pdb=" N LEU e 51 " --> pdb=" O VAL e 161 " (cutoff:3.500A) removed outlier: 13.279A pdb=" N GLU e 163 " --> pdb=" O GLY e 49 " (cutoff:3.500A) removed outlier: 15.156A pdb=" N GLY e 49 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 16.414A pdb=" N PHE e 165 " --> pdb=" O LEU e 47 " (cutoff:3.500A) removed outlier: 18.726A pdb=" N LEU e 47 " --> pdb=" O PHE e 165 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'e' and resid 211 through 217 removed outlier: 4.013A pdb=" N PHE e 215 " --> pdb=" O ALA e 229 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N LEU e 227 " --> pdb=" O PHE e 217 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N THR e 240 " --> pdb=" O GLU e 201 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'e' and resid 158 through 162 removed outlier: 4.850A pdb=" N HIS e 251 " --> pdb=" O ARG e 162 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'f' and resid 123 through 127 removed outlier: 4.618A pdb=" N GLU f 123 " --> pdb=" O GLN f 158 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N TYR f 125 " --> pdb=" O VAL f 156 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N GLU f 154 " --> pdb=" O MET f 127 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL f 157 " --> pdb=" O ILE f 93 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE f 93 " --> pdb=" O VAL f 157 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'g' and resid 96 through 101 removed outlier: 5.805A pdb=" N ARG g 105 " --> pdb=" O THR g 101 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'k' and resid 49 through 55 removed outlier: 5.191A pdb=" N SER k 50 " --> pdb=" O LYS k 14 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N VAL k 16 " --> pdb=" O SER k 50 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N VAL k 18 " --> pdb=" O ILE k 52 " (cutoff:3.500A) removed outlier: 5.812A pdb=" N ASP k 65 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N GLN k 19 " --> pdb=" O CYS k 63 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N CYS k 63 " --> pdb=" O GLN k 19 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N VAL k 64 " --> pdb=" O MET k 76 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'm' and resid 63 through 67 removed outlier: 3.694A pdb=" N VAL m 57 " --> pdb=" O LEU m 75 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'p' and resid 78 through 82 removed outlier: 3.947A pdb=" N VAL p 101 " --> pdb=" O LEU p 135 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'r' and resid 35 through 41 removed outlier: 3.631A pdb=" N PHE r 35 " --> pdb=" O THR r 54 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N ILE r 48 " --> pdb=" O THR r 41 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 's' and resid 112 through 116 removed outlier: 5.607A pdb=" N LYS s 390 " --> pdb=" O ASN s 375 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N ASN s 375 " --> pdb=" O LYS s 390 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N PHE s 369 " --> pdb=" O THR s 396 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N THR s 297 " --> pdb=" O ILE s 241 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 's' and resid 213 through 216 removed outlier: 4.581A pdb=" N GLY s 213 " --> pdb=" O LEU s 229 " (cutoff:3.500A) removed outlier: 8.170A pdb=" N MET s 89 " --> pdb=" O ASP s 228 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N ARG s 230 " --> pdb=" O MET s 89 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N PHE s 274 " --> pdb=" O MET s 92 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 's' and resid 241 through 244 removed outlier: 6.195A pdb=" N ILE s 241 " --> pdb=" O HIS s 296 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 's' and resid 365 through 368 removed outlier: 8.141A pdb=" N LYS s 365 " --> pdb=" O LEU s 401 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'AB' and resid 164 through 168 removed outlier: 3.665A pdb=" N SERAB 146 " --> pdb=" O HISAB 167 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'AC' and resid 69 through 72 removed outlier: 5.635A pdb=" N LEUAC 69 " --> pdb=" O LEUAC 108 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ARGAC 113 " --> pdb=" O GLNAC 116 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLNAC 116 " --> pdb=" O ARGAC 113 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEUAC 117 " --> pdb=" O PROAC 150 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ARGAC 152 " --> pdb=" O LEUAC 117 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N ILEAC 119 " --> pdb=" O ARGAC 152 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'AD' and resid 138 through 141 removed outlier: 5.640A pdb=" N GLYAD 138 " --> pdb=" O ARGAD 160 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALAAD 158 " --> pdb=" O LEUAD 140 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'AD' and resid 219 through 223 removed outlier: 6.541A pdb=" N LEUAD 244 " --> pdb=" O LEUAD 223 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'AD' and resid 292 through 297 removed outlier: 7.382A pdb=" N HISAD 292 " --> pdb=" O LYSAD 307 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N LYSAD 307 " --> pdb=" O HISAD 292 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'AD' and resid 370 through 373 removed outlier: 6.866A pdb=" N VALAD 370 " --> pdb=" O VALAD 384 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'AD' and resid 241 through 248 Processing sheet with id= 79, first strand: chain 'AE' and resid 38 through 43 removed outlier: 3.705A pdb=" N ASPAE 38 " --> pdb=" O ASPAE 67 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N TYRAE 63 " --> pdb=" O LEUAE 42 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASNAE 92 " --> pdb=" O ALAAE 7 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARGAE 90 " --> pdb=" O ILEAE 9 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'AF' and resid 156 through 162 Processing sheet with id= 81, first strand: chain 'AG' and resid 268 through 275 removed outlier: 4.843A pdb=" N ALAAG 268 " --> pdb=" O LYSAG 287 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ASPAG 327 " --> pdb=" O TYRAG 286 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N HISAG 326 " --> pdb=" O SERAG 290 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ARGAG 292 " --> pdb=" O HISAG 326 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'AH' and resid 113 through 121 removed outlier: 4.088A pdb=" N GLUAH 116 " --> pdb=" O METAH 136 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VALAH 78 " --> pdb=" O LEUAH 143 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N HISAH 83 " --> pdb=" O VALAH 168 " (cutoff:3.500A) removed outlier: 8.630A pdb=" N VALAH 168 " --> pdb=" O HISAH 83 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'AI' and resid 95 through 100 removed outlier: 6.966A pdb=" N VALAI 149 " --> pdb=" O ILEAI 173 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'AI' and resid 148 through 152 Processing sheet with id= 85, first strand: chain 'AJ' and resid 57 through 61 removed outlier: 5.241A pdb=" N LEUAJ 109 " --> pdb=" O VALAJ 126 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLUAJ 111 " --> pdb=" O THRAJ 124 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'AJ' and resid 64 through 69 removed outlier: 3.788A pdb=" N ARGAJ 82 " --> pdb=" O CYSAJ 64 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N PHEAJ 66 " --> pdb=" O CYSAJ 80 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N LYSAJ 79 " --> pdb=" O ILEAJ 95 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'AM' and resid 31 through 34 removed outlier: 4.049A pdb=" N ILEAM 34 " --> pdb=" O GLYAM 52 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLYAM 52 " --> pdb=" O ILEAM 34 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N SERAM 53 " --> pdb=" O ALAAM 67 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEUAM 65 " --> pdb=" O ASPAM 55 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'AN' and resid 12 through 16 Processing sheet with id= 89, first strand: chain 'AN' and resid 24 through 35 No H-bonds generated for sheet with id= 89 Processing sheet with id= 90, first strand: chain 'AR' and resid 155 through 160 removed outlier: 4.901A pdb=" N PHEAR 171 " --> pdb=" O ASPAR 160 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLUAR 176 " --> pdb=" O THRAR 180 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N THRAR 180 " --> pdb=" O GLUAR 176 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'AT' and resid 62 through 68 removed outlier: 3.534A pdb=" N METAT 65 " --> pdb=" O METAT 30 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VALAT 86 " --> pdb=" O PHEAT 78 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'AW' and resid 99 through 102 Processing sheet with id= 93, first strand: chain 'AW' and resid 110 through 115 removed outlier: 7.255A pdb=" N ASNAW 110 " --> pdb=" O ARGAW 126 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'AX' and resid 122 through 127 removed outlier: 5.939A pdb=" N ILEAX 122 " --> pdb=" O GLYAX 304 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEUAX 126 " --> pdb=" O SERAX 308 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ALAAX 305 " --> pdb=" O LEUAX 258 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N VALAX 260 " --> pdb=" O ALAAX 305 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VALAX 262 " --> pdb=" O VALAX 307 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LEUAX 151 " --> pdb=" O HISAX 257 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N LEUAX 259 " --> pdb=" O LEUAX 151 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ASPAX 263 " --> pdb=" O ILEAX 155 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'A0' and resid 78 through 81 removed outlier: 4.887A pdb=" N ARGA0 78 " --> pdb=" O LEUA0 97 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'A0' and resid 162 through 165 removed outlier: 5.862A pdb=" N ALAA0 162 " --> pdb=" O VALA0 193 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'A1' and resid 171 through 175 removed outlier: 3.644A pdb=" N ILEA1 207 " --> pdb=" O LEUA1 173 " (cutoff:3.500A) 4250 hydrogen bonds defined for protein. 12627 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1629 hydrogen bonds 2910 hydrogen bond angles 0 basepair planarities 662 basepair parallelities 1142 stacking parallelities Total time for adding SS restraints: 170.46 Time building geometry restraints manager: 55.53 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 20463 1.32 - 1.44: 58931 1.44 - 1.57: 81796 1.57 - 1.70: 4902 1.70 - 1.82: 748 Bond restraints: 166840 Sorted by residual: bond pdb=" CA VAL E 58 " pdb=" CB VAL E 58 " ideal model delta sigma weight residual 1.537 1.564 -0.027 5.00e-03 4.00e+04 3.00e+01 bond pdb=" C GLN K 26 " pdb=" N PRO K 27 " ideal model delta sigma weight residual 1.329 1.390 -0.061 1.18e-02 7.18e+03 2.66e+01 bond pdb=" CD GLUAY 371 " pdb=" OE1 GLUAY 371 " ideal model delta sigma weight residual 1.249 1.345 -0.096 1.90e-02 2.77e+03 2.56e+01 bond pdb=" CA THRAR 265 " pdb=" C THRAR 265 " ideal model delta sigma weight residual 1.528 1.589 -0.061 1.23e-02 6.61e+03 2.46e+01 bond pdb=" C THR 0 164 " pdb=" N PRO 0 165 " ideal model delta sigma weight residual 1.331 1.389 -0.058 1.20e-02 6.94e+03 2.35e+01 ... (remaining 166835 not shown) Histogram of bond angle deviations from ideal: 98.33 - 106.67: 19001 106.67 - 115.02: 103146 115.02 - 123.36: 91554 123.36 - 131.70: 22360 131.70 - 140.04: 1091 Bond angle restraints: 237152 Sorted by residual: angle pdb=" CA THRAR 265 " pdb=" C THRAR 265 " pdb=" N ARGAR 266 " ideal model delta sigma weight residual 116.52 129.13 -12.61 1.17e+00 7.31e-01 1.16e+02 angle pdb=" CA ILE O 86 " pdb=" C ILE O 86 " pdb=" N PRO O 87 " ideal model delta sigma weight residual 120.83 114.43 6.40 6.10e-01 2.69e+00 1.10e+02 angle pdb=" O3' UAA 953 " pdb=" C3' UAA 953 " pdb=" C2' UAA 953 " ideal model delta sigma weight residual 109.50 125.02 -15.52 1.50e+00 4.44e-01 1.07e+02 angle pdb=" N GLY N 225 " pdb=" CA GLY N 225 " pdb=" C GLY N 225 " ideal model delta sigma weight residual 115.30 101.46 13.84 1.44e+00 4.82e-01 9.24e+01 angle pdb=" O3' CAA 722 " pdb=" C3' CAA 722 " pdb=" C2' CAA 722 " ideal model delta sigma weight residual 109.50 123.71 -14.21 1.50e+00 4.44e-01 8.98e+01 ... (remaining 237147 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.99: 94579 35.99 - 71.98: 7554 71.98 - 107.98: 922 107.98 - 143.97: 46 143.97 - 179.96: 102 Dihedral angle restraints: 103203 sinusoidal: 65078 harmonic: 38125 Sorted by residual: dihedral pdb=" CA PHEAX 94 " pdb=" C PHEAX 94 " pdb=" N SERAX 95 " pdb=" CA SERAX 95 " ideal model delta harmonic sigma weight residual -180.00 -104.97 -75.03 0 5.00e+00 4.00e-02 2.25e+02 dihedral pdb=" CA SERAX 95 " pdb=" C SERAX 95 " pdb=" N GLUAX 96 " pdb=" CA GLUAX 96 " ideal model delta harmonic sigma weight residual 180.00 105.98 74.02 0 5.00e+00 4.00e-02 2.19e+02 dihedral pdb=" C5' UAA1189 " pdb=" C4' UAA1189 " pdb=" C3' UAA1189 " pdb=" O3' UAA1189 " ideal model delta sinusoidal sigma weight residual 147.00 65.47 81.53 1 8.00e+00 1.56e-02 1.28e+02 ... (remaining 103200 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.155: 24548 0.155 - 0.309: 3357 0.309 - 0.464: 82 0.464 - 0.619: 22 0.619 - 0.773: 9 Chirality restraints: 28018 Sorted by residual: chirality pdb=" C3' AAA1166 " pdb=" C4' AAA1166 " pdb=" O3' AAA1166 " pdb=" C2' AAA1166 " both_signs ideal model delta sigma weight residual False -2.74 -1.97 -0.77 2.00e-01 2.50e+01 1.49e+01 chirality pdb=" C2' UAA 974 " pdb=" C3' UAA 974 " pdb=" O2' UAA 974 " pdb=" C1' UAA 974 " both_signs ideal model delta sigma weight residual False -2.52 -1.76 -0.76 2.00e-01 2.50e+01 1.45e+01 chirality pdb=" C3' GAA 717 " pdb=" C4' GAA 717 " pdb=" O3' GAA 717 " pdb=" C2' GAA 717 " both_signs ideal model delta sigma weight residual False -2.74 -2.00 -0.74 2.00e-01 2.50e+01 1.38e+01 ... (remaining 28015 not shown) Planarity restraints: 21290 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' AAA1596 " -0.113 2.00e-02 2.50e+03 5.13e-02 7.24e+01 pdb=" N9 AAA1596 " 0.079 2.00e-02 2.50e+03 pdb=" C8 AAA1596 " 0.040 2.00e-02 2.50e+03 pdb=" N7 AAA1596 " -0.001 2.00e-02 2.50e+03 pdb=" C5 AAA1596 " -0.003 2.00e-02 2.50e+03 pdb=" C6 AAA1596 " -0.068 2.00e-02 2.50e+03 pdb=" N6 AAA1596 " -0.001 2.00e-02 2.50e+03 pdb=" N1 AAA1596 " -0.000 2.00e-02 2.50e+03 pdb=" C2 AAA1596 " 0.002 2.00e-02 2.50e+03 pdb=" N3 AAA1596 " 0.062 2.00e-02 2.50e+03 pdb=" C4 AAA1596 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' UAA1325 " 0.094 2.00e-02 2.50e+03 5.21e-02 6.12e+01 pdb=" N1 UAA1325 " -0.057 2.00e-02 2.50e+03 pdb=" C2 UAA1325 " -0.060 2.00e-02 2.50e+03 pdb=" O2 UAA1325 " 0.002 2.00e-02 2.50e+03 pdb=" N3 UAA1325 " 0.002 2.00e-02 2.50e+03 pdb=" C4 UAA1325 " 0.073 2.00e-02 2.50e+03 pdb=" O4 UAA1325 " 0.001 2.00e-02 2.50e+03 pdb=" C5 UAA1325 " 0.002 2.00e-02 2.50e+03 pdb=" C6 UAA1325 " -0.058 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' UAA 947 " -0.074 2.00e-02 2.50e+03 4.56e-02 4.69e+01 pdb=" N1 UAA 947 " 0.109 2.00e-02 2.50e+03 pdb=" C2 UAA 947 " 0.006 2.00e-02 2.50e+03 pdb=" O2 UAA 947 " -0.001 2.00e-02 2.50e+03 pdb=" N3 UAA 947 " -0.003 2.00e-02 2.50e+03 pdb=" C4 UAA 947 " -0.038 2.00e-02 2.50e+03 pdb=" O4 UAA 947 " -0.000 2.00e-02 2.50e+03 pdb=" C5 UAA 947 " 0.000 2.00e-02 2.50e+03 pdb=" C6 UAA 947 " -0.000 2.00e-02 2.50e+03 ... (remaining 21287 not shown) Histogram of nonbonded interaction distances: 1.44 - 2.13: 72 2.13 - 2.83: 37361 2.83 - 3.52: 224758 3.52 - 4.21: 425607 4.21 - 4.90: 648044 Nonbonded interactions: 1335842 Sorted by model distance: nonbonded pdb=" CE MET M 204 " pdb=" CD2 TYR q 93 " model vdw 1.443 3.760 nonbonded pdb=" N1 A A2676 " pdb=" O4 U A3100 " model vdw 1.481 2.496 nonbonded pdb=" CG GLU M 208 " pdb=" CE MET q 99 " model vdw 1.507 3.860 nonbonded pdb=" O4 U A2193 " pdb=" N1 A A2196 " model vdw 1.573 2.496 nonbonded pdb=" O4 U A2731 " pdb=" N1 A A2918 " model vdw 1.600 2.496 ... (remaining 1335837 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: 1.410 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 12.960 Check model and map are aligned: 1.700 Set scattering table: 1.070 Process input model: 507.030 Find NCS groups from input model: 5.560 Set up NCS constraints: 0.490 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:2.700 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 533.060 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7388 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 : 0.007 0.096 166840 Z= 0.466 Angle : 1.349 18.463 237152 Z= 0.940 Chirality : 0.094 0.773 28018 Planarity : 0.006 0.103 21290 Dihedral : 22.506 179.961 78454 Min Nonbonded Distance : 1.443 Molprobity Statistics. All-atom Clashscore : 5.66 Ramachandran Plot: Outliers : 2.37 % Allowed : 8.23 % Favored : 89.40 % Rotamer: Outliers : 9.06 % Allowed : 12.17 % Favored : 78.77 % Cbeta Deviations : 0.31 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.18 % Twisted Proline : 0.38 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.06), residues: 12628 helix: 0.97 (0.06), residues: 4883 sheet: -2.52 (0.12), residues: 1317 loop : -2.65 (0.07), residues: 6428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.003 TRPAV 107 HIS 0.011 0.002 HIS P 78 PHE 0.048 0.003 PHEAZ 37 TYR 0.046 0.003 TYRAV 93 ARG 0.022 0.001 ARG D 85 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5574 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1028 poor density : 4546 time to evaluate : 10.202 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 68 SER cc_start: 0.8853 (t) cc_final: 0.8599 (p) REVERT: D 71 LYS cc_start: 0.8303 (OUTLIER) cc_final: 0.7871 (mtpp) REVERT: D 79 MET cc_start: 0.8786 (ttm) cc_final: 0.8546 (ttp) REVERT: D 101 LYS cc_start: 0.8221 (mttt) cc_final: 0.7839 (mtpp) REVERT: D 105 ARG cc_start: 0.7650 (mpt180) cc_final: 0.7395 (mtm-85) REVERT: D 110 LEU cc_start: 0.8684 (tp) cc_final: 0.8462 (tp) REVERT: D 123 GLU cc_start: 0.8361 (mm-30) cc_final: 0.8091 (mm-30) REVERT: D 128 GLN cc_start: 0.8130 (tt0) cc_final: 0.7771 (tt0) REVERT: D 157 MET cc_start: 0.8816 (ttp) cc_final: 0.8350 (mtm) REVERT: D 163 ILE cc_start: 0.7953 (mt) cc_final: 0.7628 (mm) REVERT: D 164 LEU cc_start: 0.8237 (tp) cc_final: 0.7954 (tp) REVERT: D 177 ARG cc_start: 0.7244 (mtt180) cc_final: 0.6596 (mpt180) REVERT: D 180 ASP cc_start: 0.7959 (p0) cc_final: 0.7526 (p0) REVERT: D 237 LEU cc_start: 0.7991 (mt) cc_final: 0.7641 (mp) REVERT: D 253 ASN cc_start: 0.8403 (t0) cc_final: 0.8186 (t0) REVERT: E 82 ASP cc_start: 0.7776 (OUTLIER) cc_final: 0.7441 (t0) REVERT: E 84 PRO cc_start: 0.8798 (Cg_endo) cc_final: 0.8562 (Cg_exo) REVERT: E 113 ASP cc_start: 0.8230 (m-30) cc_final: 0.7956 (m-30) REVERT: E 156 ARG cc_start: 0.8428 (mmt-90) cc_final: 0.8148 (mpt180) REVERT: E 160 SER cc_start: 0.7758 (p) cc_final: 0.7474 (t) REVERT: E 238 ARG cc_start: 0.8515 (mtp180) cc_final: 0.8244 (mtt-85) REVERT: E 257 MET cc_start: 0.9271 (mtt) cc_final: 0.9025 (mtt) REVERT: E 274 TRP cc_start: 0.8717 (m100) cc_final: 0.8408 (m100) REVERT: E 278 THR cc_start: 0.8203 (m) cc_final: 0.7942 (p) REVERT: E 279 LYS cc_start: 0.7851 (tttt) cc_final: 0.7006 (tptt) REVERT: E 288 SER cc_start: 0.9250 (m) cc_final: 0.8836 (p) REVERT: E 293 LYS cc_start: 0.7740 (mttt) cc_final: 0.7511 (mtpt) REVERT: E 322 ASP cc_start: 0.6827 (m-30) cc_final: 0.6506 (m-30) REVERT: F 59 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.7376 (ptm160) REVERT: F 60 ARG cc_start: 0.7996 (mtt180) cc_final: 0.7751 (mmt180) REVERT: F 63 GLN cc_start: 0.8786 (mt0) cc_final: 0.8270 (mm-40) REVERT: F 75 GLU cc_start: 0.8664 (mt-10) cc_final: 0.8226 (mt-10) REVERT: F 81 ASP cc_start: 0.7829 (p0) cc_final: 0.7475 (p0) REVERT: F 125 ARG cc_start: 0.7887 (OUTLIER) cc_final: 0.7650 (ptt90) REVERT: F 167 MET cc_start: 0.8603 (OUTLIER) cc_final: 0.8088 (ttp) REVERT: F 194 GLU cc_start: 0.7357 (OUTLIER) cc_final: 0.6747 (mt-10) REVERT: F 208 HIS cc_start: 0.8300 (t-90) cc_final: 0.7768 (t-170) REVERT: F 224 GLU cc_start: 0.7266 (mp0) cc_final: 0.6665 (mm-30) REVERT: F 232 GLU cc_start: 0.8215 (tp30) cc_final: 0.7821 (mm-30) REVERT: F 272 LYS cc_start: 0.7888 (mptt) cc_final: 0.7476 (mmmt) REVERT: F 276 GLN cc_start: 0.8332 (mm-40) cc_final: 0.7676 (mm-40) REVERT: H 70 LYS cc_start: 0.8359 (mttt) cc_final: 0.7249 (ttpt) REVERT: H 84 GLU cc_start: 0.7611 (tt0) cc_final: 0.7012 (tt0) REVERT: H 89 ARG cc_start: 0.7683 (ttt180) cc_final: 0.7058 (ttm-80) REVERT: H 118 LEU cc_start: 0.7357 (mt) cc_final: 0.7154 (tt) REVERT: H 121 ASN cc_start: 0.7744 (m-40) cc_final: 0.7490 (m-40) REVERT: H 130 VAL cc_start: 0.7650 (t) cc_final: 0.7386 (t) REVERT: H 138 LYS cc_start: 0.7546 (mmmt) cc_final: 0.7231 (mtmm) REVERT: I 63 SER cc_start: 0.8686 (p) cc_final: 0.8247 (m) REVERT: I 81 LEU cc_start: 0.7590 (OUTLIER) cc_final: 0.6997 (mt) REVERT: I 90 PHE cc_start: 0.6295 (OUTLIER) cc_final: 0.5999 (t80) REVERT: I 95 MET cc_start: 0.5162 (OUTLIER) cc_final: 0.3691 (mpp) REVERT: I 99 CYS cc_start: 0.7745 (m) cc_final: 0.7263 (t) REVERT: I 100 GLN cc_start: 0.7304 (mt0) cc_final: 0.6437 (mt0) REVERT: I 116 LEU cc_start: 0.6539 (mp) cc_final: 0.6299 (mp) REVERT: I 147 PHE cc_start: 0.7050 (m-80) cc_final: 0.6407 (m-80) REVERT: I 191 PHE cc_start: 0.3312 (OUTLIER) cc_final: 0.2927 (m-80) REVERT: J 38 VAL cc_start: 0.5598 (p) cc_final: 0.5361 (m) REVERT: J 46 ILE cc_start: 0.5560 (mt) cc_final: 0.5348 (mt) REVERT: J 116 HIS cc_start: 0.6400 (OUTLIER) cc_final: 0.5802 (t70) REVERT: K 24 LYS cc_start: 0.8230 (OUTLIER) cc_final: 0.7971 (tppt) REVERT: K 25 MET cc_start: 0.8780 (mmm) cc_final: 0.8171 (tpp) REVERT: K 44 LYS cc_start: 0.8717 (mttt) cc_final: 0.8474 (mttt) REVERT: K 52 ASP cc_start: 0.8506 (t0) cc_final: 0.8167 (t0) REVERT: K 60 MET cc_start: 0.8276 (ptp) cc_final: 0.8017 (ptm) REVERT: K 63 ARG cc_start: 0.7854 (ttm110) cc_final: 0.7484 (ttp-170) REVERT: K 73 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.7733 (mp0) REVERT: K 88 ARG cc_start: 0.7908 (mtt90) cc_final: 0.7260 (mmp80) REVERT: K 111 MET cc_start: 0.7824 (mmt) cc_final: 0.7516 (mmt) REVERT: K 135 GLU cc_start: 0.8413 (mm-30) cc_final: 0.8124 (tp30) REVERT: K 139 LYS cc_start: 0.8049 (mttt) cc_final: 0.7685 (mtpp) REVERT: K 143 GLU cc_start: 0.7607 (mt-10) cc_final: 0.7404 (mt-10) REVERT: K 158 TYR cc_start: 0.6961 (OUTLIER) cc_final: 0.5787 (m-10) REVERT: K 176 TYR cc_start: 0.7418 (t80) cc_final: 0.7209 (t80) REVERT: L 44 SER cc_start: 0.7871 (m) cc_final: 0.7500 (m) REVERT: L 66 VAL cc_start: 0.8961 (t) cc_final: 0.8650 (p) REVERT: L 77 ILE cc_start: 0.8654 (mt) cc_final: 0.8344 (mt) REVERT: M 15 LEU cc_start: 0.8350 (mt) cc_final: 0.8122 (mt) REVERT: M 19 LEU cc_start: 0.8541 (mp) cc_final: 0.8301 (mp) REVERT: M 23 SER cc_start: 0.8439 (p) cc_final: 0.8228 (t) REVERT: M 59 ARG cc_start: 0.8483 (OUTLIER) cc_final: 0.7906 (mtt180) REVERT: M 91 ARG cc_start: 0.8225 (mtt90) cc_final: 0.7551 (mtm110) REVERT: M 92 GLN cc_start: 0.8148 (OUTLIER) cc_final: 0.7709 (mt0) REVERT: M 103 TYR cc_start: 0.7621 (t80) cc_final: 0.7383 (t80) REVERT: M 111 ASP cc_start: 0.7123 (t0) cc_final: 0.6854 (t0) REVERT: M 116 ILE cc_start: 0.8036 (mm) cc_final: 0.7527 (mm) REVERT: M 120 GLN cc_start: 0.7635 (mm-40) cc_final: 0.7323 (mp10) REVERT: M 151 LYS cc_start: 0.8660 (tttt) cc_final: 0.7586 (tppt) REVERT: M 154 ILE cc_start: 0.8379 (mt) cc_final: 0.8103 (tp) REVERT: M 157 GLN cc_start: 0.8589 (OUTLIER) cc_final: 0.8207 (mm110) REVERT: M 170 ASN cc_start: 0.7802 (m-40) cc_final: 0.7355 (m-40) REVERT: M 198 GLN cc_start: 0.8135 (mt0) cc_final: 0.7106 (mp10) REVERT: M 214 TYR cc_start: 0.8137 (m-80) cc_final: 0.7704 (m-80) REVERT: M 225 ASP cc_start: 0.7893 (OUTLIER) cc_final: 0.6886 (p0) REVERT: M 277 MET cc_start: 0.8565 (mmm) cc_final: 0.8269 (mmm) REVERT: N 54 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7972 (pt0) REVERT: N 118 MET cc_start: 0.8027 (mtm) cc_final: 0.7801 (ptp) REVERT: N 123 ARG cc_start: 0.8706 (OUTLIER) cc_final: 0.6934 (mmm-85) REVERT: N 162 GLU cc_start: 0.7556 (mt-10) cc_final: 0.6902 (mt-10) REVERT: N 170 GLU cc_start: 0.8700 (mt-10) cc_final: 0.8270 (mp0) REVERT: N 171 GLU cc_start: 0.7396 (mt-10) cc_final: 0.6928 (mt-10) REVERT: N 208 ASN cc_start: 0.7855 (m-40) cc_final: 0.7293 (m-40) REVERT: N 249 LYS cc_start: 0.8501 (mttt) cc_final: 0.8124 (mmmt) REVERT: O 15 PHE cc_start: 0.7897 (m-10) cc_final: 0.7642 (m-10) REVERT: O 33 LEU cc_start: 0.7928 (tt) cc_final: 0.7688 (tt) REVERT: O 51 GLU cc_start: 0.8210 (OUTLIER) cc_final: 0.7961 (mm-30) REVERT: O 60 ILE cc_start: 0.8021 (OUTLIER) cc_final: 0.7693 (mt) REVERT: O 69 ASN cc_start: 0.8378 (t0) cc_final: 0.7951 (t0) REVERT: O 73 MET cc_start: 0.8337 (tpp) cc_final: 0.8122 (tpp) REVERT: O 82 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7291 (mt-10) REVERT: O 129 CYS cc_start: 0.7481 (p) cc_final: 0.7272 (p) REVERT: O 139 ASP cc_start: 0.8834 (m-30) cc_final: 0.8602 (m-30) REVERT: P 60 VAL cc_start: 0.8571 (t) cc_final: 0.8338 (m) REVERT: P 74 ARG cc_start: 0.8182 (mtt90) cc_final: 0.7948 (mmt90) REVERT: P 79 ARG cc_start: 0.7095 (ttm170) cc_final: 0.6850 (ptm160) REVERT: P 94 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7456 (mt-10) REVERT: P 112 LYS cc_start: 0.5097 (ttpt) cc_final: 0.4872 (ttmt) REVERT: P 135 CYS cc_start: 0.7997 (m) cc_final: 0.7793 (m) REVERT: P 164 MET cc_start: 0.8118 (mmm) cc_final: 0.7339 (mmp) REVERT: Q 102 ARG cc_start: 0.7655 (OUTLIER) cc_final: 0.7356 (tpt-90) REVERT: Q 111 PHE cc_start: 0.8838 (p90) cc_final: 0.8280 (p90) REVERT: Q 130 ILE cc_start: 0.8984 (mt) cc_final: 0.8726 (mm) REVERT: Q 131 SER cc_start: 0.8171 (m) cc_final: 0.7478 (p) REVERT: Q 161 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7234 (mt-10) REVERT: Q 168 ASN cc_start: 0.8450 (OUTLIER) cc_final: 0.7085 (m110) REVERT: Q 178 LYS cc_start: 0.8127 (mttt) cc_final: 0.7912 (mtpp) REVERT: Q 180 GLU cc_start: 0.7250 (mt-10) cc_final: 0.7019 (mm-30) REVERT: Q 192 ASP cc_start: 0.7610 (m-30) cc_final: 0.7182 (m-30) REVERT: Q 214 LYS cc_start: 0.8434 (mttt) cc_final: 0.8135 (tptp) REVERT: Q 224 MET cc_start: 0.8941 (mmm) cc_final: 0.8178 (tpp) REVERT: Q 225 LYS cc_start: 0.8130 (mtpt) cc_final: 0.7713 (mtmm) REVERT: Q 234 GLU cc_start: 0.8526 (pt0) cc_final: 0.8200 (pt0) REVERT: Q 244 ARG cc_start: 0.6341 (ttt-90) cc_final: 0.6129 (ttm-80) REVERT: Q 253 GLN cc_start: 0.7795 (mm-40) cc_final: 0.7560 (mt0) REVERT: Q 254 MET cc_start: 0.7809 (tpt) cc_final: 0.7537 (tpp) REVERT: Q 266 GLU cc_start: 0.7725 (tt0) cc_final: 0.7155 (pt0) REVERT: Q 270 MET cc_start: 0.8624 (tpt) cc_final: 0.8244 (mmm) REVERT: Q 283 TRP cc_start: 0.7615 (m100) cc_final: 0.6863 (m100) REVERT: R 16 ASP cc_start: 0.8420 (t70) cc_final: 0.7911 (t70) REVERT: R 109 GLU cc_start: 0.8832 (mt-10) cc_final: 0.8515 (mt-10) REVERT: R 144 ARG cc_start: 0.8033 (mtm110) cc_final: 0.7789 (mtm180) REVERT: S 56 LEU cc_start: 0.8256 (mt) cc_final: 0.7937 (mt) REVERT: S 81 LYS cc_start: 0.8200 (tttt) cc_final: 0.7924 (mmmt) REVERT: S 131 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7906 (mp0) REVERT: S 144 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8172 (pp) REVERT: S 162 GLU cc_start: 0.8044 (pt0) cc_final: 0.7694 (pt0) REVERT: S 176 LYS cc_start: 0.8300 (mttt) cc_final: 0.7287 (mtmt) REVERT: S 178 LYS cc_start: 0.8535 (OUTLIER) cc_final: 0.7082 (mptt) REVERT: S 184 ARG cc_start: 0.7443 (OUTLIER) cc_final: 0.7217 (ttt180) REVERT: S 197 SER cc_start: 0.8625 (p) cc_final: 0.8424 (p) REVERT: S 199 GLU cc_start: 0.8321 (mt-10) cc_final: 0.7850 (mt-10) REVERT: T 63 LEU cc_start: 0.7602 (mt) cc_final: 0.7330 (tt) REVERT: T 97 MET cc_start: 0.8699 (mtm) cc_final: 0.8455 (mtp) REVERT: T 112 LYS cc_start: 0.7888 (tttp) cc_final: 0.7671 (tttm) REVERT: T 133 ASN cc_start: 0.8064 (t0) cc_final: 0.7643 (t0) REVERT: T 163 ARG cc_start: 0.5957 (mtt-85) cc_final: 0.5665 (mtt180) REVERT: U 3 ARG cc_start: 0.7798 (ptp-170) cc_final: 0.7526 (ttp-110) REVERT: U 10 TYR cc_start: 0.8192 (t80) cc_final: 0.7589 (t80) REVERT: U 23 ASN cc_start: 0.8516 (t0) cc_final: 0.8261 (t0) REVERT: U 37 GLU cc_start: 0.7656 (mm-30) cc_final: 0.7411 (pt0) REVERT: U 48 MET cc_start: 0.9048 (ttt) cc_final: 0.8749 (ttm) REVERT: U 71 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8448 (ttt-90) REVERT: U 79 ARG cc_start: 0.8039 (ttm170) cc_final: 0.7305 (ttp80) REVERT: U 83 ARG cc_start: 0.7952 (mtt-85) cc_final: 0.7581 (mtm-85) REVERT: V 33 ARG cc_start: 0.7395 (ttt180) cc_final: 0.6683 (tmt-80) REVERT: V 40 ARG cc_start: 0.7286 (OUTLIER) cc_final: 0.7059 (ttm-80) REVERT: V 72 LYS cc_start: 0.6494 (mttt) cc_final: 0.6054 (mtpp) REVERT: V 98 ILE cc_start: 0.8061 (tt) cc_final: 0.7805 (mt) REVERT: V 108 MET cc_start: 0.8233 (OUTLIER) cc_final: 0.6272 (tmt) REVERT: V 112 GLU cc_start: 0.7644 (mt-10) cc_final: 0.7417 (mp0) REVERT: V 119 GLN cc_start: 0.7691 (mt0) cc_final: 0.7043 (mm110) REVERT: V 129 LYS cc_start: 0.6519 (tptt) cc_final: 0.5637 (mptt) REVERT: V 148 THR cc_start: 0.5500 (p) cc_final: 0.4531 (m) REVERT: V 186 THR cc_start: 0.8394 (p) cc_final: 0.8100 (p) REVERT: V 207 THR cc_start: 0.8534 (p) cc_final: 0.8101 (p) REVERT: V 211 LYS cc_start: 0.8330 (tptt) cc_final: 0.7920 (mttp) REVERT: W 56 MET cc_start: 0.8945 (mmt) cc_final: 0.8455 (mmm) REVERT: W 109 ARG cc_start: 0.7156 (mtt180) cc_final: 0.6661 (ptt180) REVERT: W 122 LYS cc_start: 0.8346 (OUTLIER) cc_final: 0.8126 (tppt) REVERT: W 143 LYS cc_start: 0.8419 (mttt) cc_final: 0.8122 (mttm) REVERT: X 30 ARG cc_start: 0.8117 (mtt180) cc_final: 0.7686 (mtm-85) REVERT: X 33 GLU cc_start: 0.8485 (mt-10) cc_final: 0.7772 (tm-30) REVERT: X 58 GLN cc_start: 0.8074 (mm-40) cc_final: 0.7089 (mm-40) REVERT: X 85 TRP cc_start: 0.8770 (m-10) cc_final: 0.8549 (m-10) REVERT: X 95 ASP cc_start: 0.7645 (p0) cc_final: 0.7159 (p0) REVERT: X 98 SER cc_start: 0.8986 (p) cc_final: 0.8748 (p) REVERT: X 124 THR cc_start: 0.8110 (p) cc_final: 0.7563 (t) REVERT: X 129 MET cc_start: 0.6729 (ttt) cc_final: 0.6395 (tmm) REVERT: X 136 ASP cc_start: 0.7151 (m-30) cc_final: 0.6745 (m-30) REVERT: X 152 ASP cc_start: 0.7641 (t70) cc_final: 0.7243 (m-30) REVERT: X 162 LYS cc_start: 0.6876 (OUTLIER) cc_final: 0.6364 (ttmt) REVERT: X 189 ASP cc_start: 0.8517 (m-30) cc_final: 0.8122 (m-30) REVERT: Y 95 ASN cc_start: 0.7941 (m-40) cc_final: 0.7585 (m110) REVERT: Y 175 ARG cc_start: 0.8627 (OUTLIER) cc_final: 0.8308 (mtm-85) REVERT: Y 176 ILE cc_start: 0.8513 (mt) cc_final: 0.8183 (mm) REVERT: Y 192 LYS cc_start: 0.8561 (tttt) cc_final: 0.8067 (ttpt) REVERT: Y 196 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.7528 (mtm-85) REVERT: Y 225 ASN cc_start: 0.7855 (t0) cc_final: 0.7336 (t0) REVERT: Z 65 LYS cc_start: 0.8855 (mtmt) cc_final: 0.8619 (mtpt) REVERT: Z 70 THR cc_start: 0.8519 (OUTLIER) cc_final: 0.8297 (m) REVERT: Z 73 LYS cc_start: 0.8489 (tptm) cc_final: 0.8202 (tptt) REVERT: Z 137 THR cc_start: 0.8480 (p) cc_final: 0.7959 (p) REVERT: Z 145 LEU cc_start: 0.6926 (OUTLIER) cc_final: 0.6714 (tp) REVERT: Z 146 VAL cc_start: 0.8091 (t) cc_final: 0.7799 (p) REVERT: 0 93 ARG cc_start: 0.8103 (OUTLIER) cc_final: 0.7105 (ttm-80) REVERT: 0 98 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7976 (tt0) REVERT: 0 102 LYS cc_start: 0.8153 (mttt) cc_final: 0.7905 (mmmm) REVERT: 0 113 CYS cc_start: 0.7686 (OUTLIER) cc_final: 0.7296 (p) REVERT: 0 125 TYR cc_start: 0.8576 (t80) cc_final: 0.7983 (t80) REVERT: 0 141 ILE cc_start: 0.8128 (mt) cc_final: 0.7757 (mp) REVERT: 0 176 GLU cc_start: 0.8198 (mp0) cc_final: 0.7958 (tm-30) REVERT: 1 15 ASN cc_start: 0.7638 (m-40) cc_final: 0.7281 (m-40) REVERT: 1 20 MET cc_start: 0.7882 (mmm) cc_final: 0.7482 (tpp) REVERT: 1 30 PHE cc_start: 0.8134 (p90) cc_final: 0.7639 (p90) REVERT: 1 60 LYS cc_start: 0.8523 (mttt) cc_final: 0.8220 (tttt) REVERT: 2 49 ARG cc_start: 0.7238 (OUTLIER) cc_final: 0.6955 (ttt-90) REVERT: 2 77 GLN cc_start: 0.8085 (OUTLIER) cc_final: 0.7357 (mt0) REVERT: 2 87 ARG cc_start: 0.8723 (mtt180) cc_final: 0.8225 (mmt180) REVERT: 3 100 ARG cc_start: 0.7830 (mtt180) cc_final: 0.7309 (mmm160) REVERT: 3 101 LYS cc_start: 0.8352 (mmmt) cc_final: 0.8028 (mmtp) REVERT: 3 112 ASP cc_start: 0.7796 (t0) cc_final: 0.7229 (t0) REVERT: 3 124 ARG cc_start: 0.8688 (ptt90) cc_final: 0.8287 (ptm-80) REVERT: 3 185 ASN cc_start: 0.8639 (t0) cc_final: 0.7953 (t0) REVERT: 3 186 LEU cc_start: 0.8006 (mt) cc_final: 0.7777 (tp) REVERT: 4 93 LYS cc_start: 0.7946 (mttt) cc_final: 0.7663 (mtpp) REVERT: 5 46 LEU cc_start: 0.8470 (mt) cc_final: 0.8202 (mt) REVERT: 5 59 THR cc_start: 0.9069 (p) cc_final: 0.8698 (t) REVERT: 5 87 PHE cc_start: 0.8626 (m-80) cc_final: 0.8393 (m-80) REVERT: 5 95 GLU cc_start: 0.6818 (tm-30) cc_final: 0.6579 (mp0) REVERT: 5 102 GLN cc_start: 0.7822 (OUTLIER) cc_final: 0.7585 (tt0) REVERT: 5 108 HIS cc_start: 0.8442 (OUTLIER) cc_final: 0.8095 (p90) REVERT: 5 111 CYS cc_start: 0.8038 (m) cc_final: 0.7132 (m) REVERT: 5 169 GLU cc_start: 0.8373 (mp0) cc_final: 0.8152 (mp0) REVERT: 5 223 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.8350 (mmm160) REVERT: 5 242 ARG cc_start: 0.7844 (mtm180) cc_final: 0.7578 (mmm-85) REVERT: 5 275 ASN cc_start: 0.7574 (OUTLIER) cc_final: 0.7122 (p0) REVERT: 5 331 ASN cc_start: 0.8517 (p0) cc_final: 0.8265 (p0) REVERT: 5 377 ASP cc_start: 0.7117 (m-30) cc_final: 0.6703 (m-30) REVERT: 5 383 TYR cc_start: 0.8943 (p90) cc_final: 0.8714 (p90) REVERT: 6 37 ASN cc_start: 0.8188 (OUTLIER) cc_final: 0.7892 (m-40) REVERT: 6 39 ASP cc_start: 0.6944 (p0) cc_final: 0.6238 (m-30) REVERT: 6 46 GLU cc_start: 0.8084 (mt-10) cc_final: 0.7689 (mm-30) REVERT: 6 55 ASP cc_start: 0.7118 (t0) cc_final: 0.6861 (t0) REVERT: 6 76 GLU cc_start: 0.8705 (mm-30) cc_final: 0.8269 (tt0) REVERT: 6 153 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7622 (mm-30) REVERT: 6 154 TYR cc_start: 0.7892 (t80) cc_final: 0.7691 (t80) REVERT: 6 189 CYS cc_start: 0.8119 (OUTLIER) cc_final: 0.7686 (m) REVERT: 6 191 ASN cc_start: 0.7615 (t0) cc_final: 0.6890 (t0) REVERT: 6 203 GLU cc_start: 0.7328 (mt-10) cc_final: 0.6903 (mm-30) REVERT: 6 247 GLU cc_start: 0.5088 (mt-10) cc_final: 0.4477 (mt-10) REVERT: 6 277 GLN cc_start: 0.6477 (OUTLIER) cc_final: 0.5852 (tm-30) REVERT: 6 311 MET cc_start: 0.6436 (mmm) cc_final: 0.6226 (mmm) REVERT: 6 328 THR cc_start: 0.7235 (OUTLIER) cc_final: 0.6784 (m) REVERT: 6 336 ASP cc_start: 0.7745 (m-30) cc_final: 0.7389 (t0) REVERT: 6 337 MET cc_start: 0.7530 (ptt) cc_final: 0.5738 (ttt) REVERT: 6 343 GLU cc_start: 0.8889 (tt0) cc_final: 0.8598 (mt-10) REVERT: 7 40 LEU cc_start: 0.6960 (mt) cc_final: 0.6553 (tp) REVERT: 7 43 MET cc_start: 0.7262 (mmm) cc_final: 0.6849 (ptt) REVERT: 7 51 GLU cc_start: 0.7585 (tp30) cc_final: 0.7374 (tp30) REVERT: 7 63 GLU cc_start: 0.8206 (tt0) cc_final: 0.7708 (tt0) REVERT: 7 74 ASP cc_start: 0.8396 (t70) cc_final: 0.8177 (m-30) REVERT: 7 78 VAL cc_start: 0.8521 (m) cc_final: 0.8247 (p) REVERT: 7 99 TYR cc_start: 0.7600 (m-80) cc_final: 0.6881 (m-80) REVERT: 7 124 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7297 (mp0) REVERT: 7 142 TYR cc_start: 0.8529 (t80) cc_final: 0.7917 (t80) REVERT: 7 155 GLU cc_start: 0.7820 (tt0) cc_final: 0.7578 (tt0) REVERT: 7 156 ARG cc_start: 0.7822 (mtt90) cc_final: 0.7335 (mpt-90) REVERT: 7 165 ASN cc_start: 0.4261 (t0) cc_final: 0.3843 (t0) REVERT: 7 176 SER cc_start: 0.9232 (t) cc_final: 0.8910 (p) REVERT: 7 180 CYS cc_start: 0.8396 (m) cc_final: 0.8028 (m) REVERT: 7 218 THR cc_start: 0.8345 (p) cc_final: 0.8117 (m) REVERT: 7 220 GLU cc_start: 0.7321 (mt-10) cc_final: 0.6988 (mt-10) REVERT: 7 221 VAL cc_start: 0.7617 (t) cc_final: 0.7416 (p) REVERT: 7 243 LYS cc_start: 0.8559 (mmtt) cc_final: 0.8186 (mtmt) REVERT: 7 279 GLU cc_start: 0.8512 (mm-30) cc_final: 0.7894 (mm-30) REVERT: 8 168 LEU cc_start: 0.5600 (mt) cc_final: 0.4921 (tt) REVERT: 8 172 GLU cc_start: 0.7761 (mt-10) cc_final: 0.7247 (tp30) REVERT: 9 45 THR cc_start: 0.8971 (p) cc_final: 0.8716 (p) REVERT: 9 46 SER cc_start: 0.8806 (t) cc_final: 0.8331 (p) REVERT: 9 76 TYR cc_start: 0.8488 (m-80) cc_final: 0.8141 (m-80) REVERT: 9 126 LYS cc_start: 0.7645 (tttt) cc_final: 0.7438 (ttpp) REVERT: 9 134 ASN cc_start: 0.8569 (m-40) cc_final: 0.8177 (m110) REVERT: a 73 LYS cc_start: 0.7565 (mttt) cc_final: 0.7296 (mtmm) REVERT: a 118 THR cc_start: 0.9145 (OUTLIER) cc_final: 0.8923 (p) REVERT: a 134 LYS cc_start: 0.7353 (ttmt) cc_final: 0.7103 (tttm) REVERT: a 136 LEU cc_start: 0.8735 (mt) cc_final: 0.7975 (pt) REVERT: a 140 LYS cc_start: 0.8013 (mptt) cc_final: 0.7732 (tttt) REVERT: b 36 ASP cc_start: 0.8071 (m-30) cc_final: 0.7792 (m-30) REVERT: b 78 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7550 (mt-10) REVERT: b 85 ARG cc_start: 0.7698 (OUTLIER) cc_final: 0.7030 (mmm160) REVERT: b 140 PHE cc_start: 0.8347 (t80) cc_final: 0.8057 (t80) REVERT: b 141 ARG cc_start: 0.7838 (ttm-80) cc_final: 0.7598 (ttm110) REVERT: c 33 LYS cc_start: 0.8553 (OUTLIER) cc_final: 0.7911 (mtmm) REVERT: c 44 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6810 (mm-30) REVERT: c 99 LYS cc_start: 0.8107 (mttt) cc_final: 0.7841 (tttt) REVERT: c 154 LYS cc_start: 0.8141 (mttt) cc_final: 0.7013 (tppt) REVERT: c 158 ASP cc_start: 0.8577 (m-30) cc_final: 0.7962 (m-30) REVERT: c 182 GLU cc_start: 0.8029 (tt0) cc_final: 0.7484 (tt0) REVERT: c 209 GLU cc_start: 0.7334 (mt-10) cc_final: 0.6526 (tm-30) REVERT: c 213 LEU cc_start: 0.7187 (mt) cc_final: 0.6891 (mt) REVERT: c 217 ASP cc_start: 0.7501 (m-30) cc_final: 0.7246 (m-30) REVERT: c 233 LYS cc_start: 0.7455 (pttt) cc_final: 0.7103 (mtmm) REVERT: c 270 TYR cc_start: 0.7972 (m-80) cc_final: 0.7076 (m-80) REVERT: c 309 GLU cc_start: 0.7576 (mm-30) cc_final: 0.7064 (mm-30) REVERT: d 122 ILE cc_start: 0.6346 (mt) cc_final: 0.5786 (mm) REVERT: d 126 LYS cc_start: 0.7044 (mttt) cc_final: 0.6778 (pttt) REVERT: d 159 ARG cc_start: 0.8103 (mmm160) cc_final: 0.7859 (ttt90) REVERT: d 172 MET cc_start: 0.7469 (ptm) cc_final: 0.5975 (mtt) REVERT: d 190 GLU cc_start: 0.6746 (mt-10) cc_final: 0.6014 (pt0) REVERT: d 207 ASN cc_start: 0.2035 (OUTLIER) cc_final: 0.1732 (p0) REVERT: d 252 LEU cc_start: 0.2862 (mt) cc_final: 0.2202 (mt) REVERT: d 276 ILE cc_start: 0.7320 (mt) cc_final: 0.6793 (mt) REVERT: d 278 LYS cc_start: 0.8331 (pttp) cc_final: 0.8131 (pttp) REVERT: e 53 LEU cc_start: 0.7535 (tp) cc_final: 0.6944 (tt) REVERT: e 55 ARG cc_start: 0.5800 (OUTLIER) cc_final: 0.4383 (tpt-90) REVERT: e 96 GLN cc_start: 0.7287 (mt0) cc_final: 0.6823 (tm-30) REVERT: e 122 ASP cc_start: 0.8197 (m-30) cc_final: 0.7882 (m-30) REVERT: e 126 GLN cc_start: 0.7233 (OUTLIER) cc_final: 0.6679 (tp-100) REVERT: e 127 LYS cc_start: 0.7077 (mttt) cc_final: 0.6839 (mtpt) REVERT: e 128 PHE cc_start: 0.6088 (t80) cc_final: 0.5751 (t80) REVERT: e 143 LYS cc_start: 0.7665 (tttt) cc_final: 0.7223 (tptt) REVERT: e 157 LEU cc_start: 0.6021 (OUTLIER) cc_final: 0.5125 (mt) REVERT: e 173 LEU cc_start: 0.5881 (tp) cc_final: 0.5535 (tt) REVERT: e 253 VAL cc_start: 0.3794 (t) cc_final: 0.3541 (t) REVERT: e 257 LYS cc_start: 0.4194 (tptt) cc_final: 0.3914 (tmtt) REVERT: e 271 GLN cc_start: 0.6085 (mt0) cc_final: 0.5548 (tt0) REVERT: e 273 ARG cc_start: 0.7226 (ptt180) cc_final: 0.7021 (tpp-160) REVERT: f 64 LYS cc_start: 0.7364 (mttt) cc_final: 0.6819 (mtpp) REVERT: f 88 TYR cc_start: 0.7868 (m-10) cc_final: 0.7544 (m-10) REVERT: f 99 ASP cc_start: 0.7377 (m-30) cc_final: 0.6839 (t0) REVERT: f 100 MET cc_start: 0.6434 (mmm) cc_final: 0.6227 (mmt) REVERT: f 122 GLU cc_start: 0.7990 (mt-10) cc_final: 0.7671 (mt-10) REVERT: f 123 GLU cc_start: 0.6065 (mt-10) cc_final: 0.5719 (mt-10) REVERT: f 168 GLU cc_start: 0.6803 (mt-10) cc_final: 0.6534 (mt-10) REVERT: f 170 PHE cc_start: 0.7856 (t80) cc_final: 0.7555 (t80) REVERT: f 188 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.6130 (pm20) REVERT: g 68 THR cc_start: 0.8342 (m) cc_final: 0.8096 (p) REVERT: g 81 ASN cc_start: 0.8194 (p0) cc_final: 0.7608 (t0) REVERT: g 114 GLU cc_start: 0.7967 (tt0) cc_final: 0.7721 (tt0) REVERT: h 73 TYR cc_start: 0.5864 (m-80) cc_final: 0.5600 (m-80) REVERT: h 123 VAL cc_start: 0.7944 (t) cc_final: 0.7552 (p) REVERT: h 156 TRP cc_start: 0.8341 (OUTLIER) cc_final: 0.7908 (m100) REVERT: i 49 GLU cc_start: 0.8172 (tp30) cc_final: 0.7739 (pm20) REVERT: i 81 ARG cc_start: 0.8186 (ttp-170) cc_final: 0.7878 (tpp80) REVERT: i 95 ARG cc_start: 0.8258 (OUTLIER) cc_final: 0.8004 (ttp-170) REVERT: j 40 TYR cc_start: 0.8547 (OUTLIER) cc_final: 0.8250 (p90) REVERT: j 48 ASP cc_start: 0.8691 (m-30) cc_final: 0.8489 (m-30) REVERT: k 80 HIS cc_start: 0.6986 (m-70) cc_final: 0.6781 (m-70) REVERT: l 121 LEU cc_start: 0.7973 (OUTLIER) cc_final: 0.7728 (tp) REVERT: l 125 ASN cc_start: 0.8465 (m-40) cc_final: 0.8054 (m110) REVERT: l 129 HIS cc_start: 0.7287 (t-90) cc_final: 0.6918 (t-90) REVERT: m 52 TYR cc_start: 0.5867 (m-80) cc_final: 0.5408 (m-80) REVERT: m 64 ILE cc_start: 0.8144 (mt) cc_final: 0.7934 (mm) REVERT: o 35 MET cc_start: 0.8153 (mmm) cc_final: 0.7498 (tpt) REVERT: o 57 GLU cc_start: 0.8525 (mm-30) cc_final: 0.8126 (tp30) REVERT: o 59 GLU cc_start: 0.8607 (OUTLIER) cc_final: 0.8120 (pp20) REVERT: o 60 ARG cc_start: 0.7661 (tpt90) cc_final: 0.7302 (tpp80) REVERT: o 93 ASP cc_start: 0.8626 (t0) cc_final: 0.8189 (m-30) REVERT: o 96 ASN cc_start: 0.8523 (m-40) cc_final: 0.8215 (m110) REVERT: o 100 LYS cc_start: 0.8165 (mmtt) cc_final: 0.7562 (mtpt) REVERT: p 96 ASN cc_start: 0.6149 (OUTLIER) cc_final: 0.5450 (t0) REVERT: p 105 LEU cc_start: 0.7861 (tm) cc_final: 0.7624 (tp) REVERT: p 124 LYS cc_start: 0.8942 (OUTLIER) cc_final: 0.8643 (ptpp) REVERT: p 129 ARG cc_start: 0.6368 (OUTLIER) cc_final: 0.6108 (tmm-80) REVERT: p 140 SER cc_start: 0.8296 (m) cc_final: 0.7909 (t) REVERT: p 153 LYS cc_start: 0.7999 (mttm) cc_final: 0.7725 (mmmt) REVERT: p 185 ARG cc_start: 0.6811 (OUTLIER) cc_final: 0.6584 (mtm110) REVERT: p 186 GLU cc_start: 0.7802 (mt-10) cc_final: 0.7553 (mm-30) REVERT: q 25 TYR cc_start: 0.7758 (m-80) cc_final: 0.7506 (m-10) REVERT: q 32 ARG cc_start: 0.8190 (mtt180) cc_final: 0.7582 (ttm-80) REVERT: q 33 ARG cc_start: 0.6950 (mtm-85) cc_final: 0.5593 (mmm160) REVERT: q 41 ASP cc_start: 0.7464 (t0) cc_final: 0.7140 (t0) REVERT: q 43 GLU cc_start: 0.5717 (OUTLIER) cc_final: 0.4489 (mm-30) REVERT: q 50 TRP cc_start: 0.7843 (p-90) cc_final: 0.7106 (p-90) REVERT: q 83 ARG cc_start: 0.7136 (ttm-80) cc_final: 0.6791 (ttm110) REVERT: q 90 ARG cc_start: 0.7630 (mtt180) cc_final: 0.6983 (mmp-170) REVERT: q 114 ARG cc_start: 0.6869 (OUTLIER) cc_final: 0.6375 (ttm170) REVERT: r 37 GLU cc_start: 0.5961 (OUTLIER) cc_final: 0.5643 (pm20) REVERT: r 69 GLN cc_start: 0.8405 (mm-40) cc_final: 0.7728 (mp10) REVERT: r 81 TYR cc_start: 0.8801 (p90) cc_final: 0.8129 (p90) REVERT: r 99 MET cc_start: 0.7116 (mmm) cc_final: 0.6849 (mmm) REVERT: r 103 LYS cc_start: 0.8315 (mttt) cc_final: 0.7936 (tttp) REVERT: r 164 LYS cc_start: 0.8582 (mttt) cc_final: 0.8189 (mttp) REVERT: r 169 TRP cc_start: 0.8762 (p-90) cc_final: 0.8442 (p-90) REVERT: r 173 ARG cc_start: 0.8279 (mtt-85) cc_final: 0.7994 (mmm-85) REVERT: r 183 ASP cc_start: 0.8486 (m-30) cc_final: 0.8207 (p0) REVERT: r 184 ASN cc_start: 0.8850 (m-40) cc_final: 0.8609 (m110) REVERT: s 92 MET cc_start: 0.7561 (ttp) cc_final: 0.7026 (ptm) REVERT: s 143 ARG cc_start: 0.7660 (ttt180) cc_final: 0.7232 (ttp80) REVERT: s 149 CYS cc_start: 0.8123 (m) cc_final: 0.7459 (m) REVERT: s 161 ARG cc_start: 0.7640 (ttt180) cc_final: 0.7234 (ptm-80) REVERT: s 164 HIS cc_start: 0.7229 (m-70) cc_final: 0.7024 (m90) REVERT: s 165 ARG cc_start: 0.8056 (ttt180) cc_final: 0.7820 (ttp80) REVERT: s 168 GLU cc_start: 0.7912 (tt0) cc_final: 0.7547 (mt-10) REVERT: s 226 ILE cc_start: 0.8476 (mt) cc_final: 0.8050 (mm) REVERT: s 227 ASP cc_start: 0.6784 (t70) cc_final: 0.6488 (t70) REVERT: s 265 LYS cc_start: 0.8041 (mttt) cc_final: 0.7482 (mmmt) REVERT: s 347 SER cc_start: 0.8889 (p) cc_final: 0.8637 (t) REVERT: s 363 ASP cc_start: 0.6907 (OUTLIER) cc_final: 0.6260 (p0) REVERT: s 373 GLN cc_start: 0.8354 (OUTLIER) cc_final: 0.7533 (tm-30) REVERT: s 375 ASN cc_start: 0.8493 (m-40) cc_final: 0.7022 (m-40) REVERT: s 396 THR cc_start: 0.8910 (p) cc_final: 0.8682 (t) REVERT: s 403 GLU cc_start: 0.8913 (tp30) cc_final: 0.8575 (tp30) REVERT: s 404 THR cc_start: 0.7918 (OUTLIER) cc_final: 0.7474 (p) REVERT: s 409 ASP cc_start: 0.6356 (t0) cc_final: 0.5492 (t70) REVERT: s 414 ASN cc_start: 0.7575 (t0) cc_final: 0.6674 (t0) REVERT: s 427 ASN cc_start: 0.8612 (OUTLIER) cc_final: 0.8399 (p0) REVERT: AB 69 HIS cc_start: 0.6577 (m-70) cc_final: 0.6335 (m170) REVERT: AB 71 ASP cc_start: 0.7607 (m-30) cc_final: 0.7174 (t0) REVERT: AB 76 LYS cc_start: 0.7455 (pttt) cc_final: 0.7074 (ptmt) REVERT: AB 86 ASP cc_start: 0.8842 (m-30) cc_final: 0.8537 (m-30) REVERT: AB 91 LEU cc_start: 0.8270 (OUTLIER) cc_final: 0.8015 (mt) REVERT: AB 168 THR cc_start: 0.8776 (p) cc_final: 0.8522 (t) REVERT: AB 204 GLU cc_start: 0.7919 (tt0) cc_final: 0.7483 (tt0) REVERT: AB 207 VAL cc_start: 0.8129 (OUTLIER) cc_final: 0.7908 (t) REVERT: AB 246 VAL cc_start: 0.8299 (t) cc_final: 0.7831 (t) REVERT: AB 249 TYR cc_start: 0.7943 (m-80) cc_final: 0.7652 (m-80) REVERT: AC 76 LEU cc_start: 0.7542 (mt) cc_final: 0.7308 (mp) REVERT: AC 140 GLU cc_start: 0.6650 (mt-10) cc_final: 0.6340 (mt-10) REVERT: AD 126 LEU cc_start: 0.5665 (tt) cc_final: 0.4766 (tt) REVERT: AD 177 GLU cc_start: 0.7301 (mt-10) cc_final: 0.7066 (tp30) REVERT: AD 188 LYS cc_start: 0.8077 (tttt) cc_final: 0.7813 (mmtt) REVERT: AD 190 GLU cc_start: 0.7409 (pt0) cc_final: 0.6883 (mm-30) REVERT: AD 194 SER cc_start: 0.8801 (m) cc_final: 0.8435 (p) REVERT: AD 219 ASP cc_start: 0.7941 (t70) cc_final: 0.7293 (m-30) REVERT: AD 221 ARG cc_start: 0.8104 (mtt-85) cc_final: 0.7898 (mtt90) REVERT: AD 231 MET cc_start: 0.7385 (mmm) cc_final: 0.6745 (mmm) REVERT: AD 258 ILE cc_start: 0.9039 (pt) cc_final: 0.8735 (tp) REVERT: AD 265 MET cc_start: 0.7388 (mmm) cc_final: 0.7123 (mmm) REVERT: AD 290 ILE cc_start: 0.8979 (mt) cc_final: 0.8582 (pt) REVERT: AD 298 PHE cc_start: 0.8475 (t80) cc_final: 0.8207 (t80) REVERT: AD 312 TYR cc_start: 0.7921 (t80) cc_final: 0.6858 (t80) REVERT: AD 331 ASP cc_start: 0.8688 (p0) cc_final: 0.8396 (p0) REVERT: AD 333 TYR cc_start: 0.8000 (t80) cc_final: 0.7648 (t80) REVERT: AD 342 MET cc_start: 0.7812 (mmm) cc_final: 0.7476 (tpp) REVERT: AD 354 SER cc_start: 0.8672 (m) cc_final: 0.8366 (p) REVERT: AD 372 GLU cc_start: 0.8239 (pt0) cc_final: 0.7666 (pt0) REVERT: AD 398 GLU cc_start: 0.6651 (OUTLIER) cc_final: 0.6288 (mp0) REVERT: AD 405 LYS cc_start: 0.8601 (mttt) cc_final: 0.8360 (ptmt) REVERT: AE 11 LYS cc_start: 0.5678 (OUTLIER) cc_final: 0.5270 (mttm) REVERT: AE 40 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7316 (mm-30) REVERT: AF 37 TYR cc_start: 0.6662 (m-80) cc_final: 0.6077 (m-10) REVERT: AF 65 VAL cc_start: 0.7321 (t) cc_final: 0.6982 (t) REVERT: AF 67 GLU cc_start: 0.7769 (tt0) cc_final: 0.7481 (mt-10) REVERT: AF 70 LYS cc_start: 0.7971 (mttt) cc_final: 0.7192 (tptt) REVERT: AF 125 LYS cc_start: 0.6863 (mttt) cc_final: 0.6588 (ttpt) REVERT: AF 132 GLU cc_start: 0.5663 (OUTLIER) cc_final: 0.5283 (pm20) REVERT: AF 155 MET cc_start: 0.8215 (mpt) cc_final: 0.7453 (mpp) REVERT: AF 201 MET cc_start: 0.6623 (OUTLIER) cc_final: 0.6112 (tpp) REVERT: AF 234 ARG cc_start: 0.7128 (OUTLIER) cc_final: 0.6687 (mtm-85) REVERT: AF 242 TRP cc_start: 0.7024 (p90) cc_final: 0.6646 (p90) REVERT: AG 119 LYS cc_start: 0.8364 (mttt) cc_final: 0.8146 (mmtm) REVERT: AG 123 PRO cc_start: 0.7965 (Cg_endo) cc_final: 0.6884 (Cg_exo) REVERT: AG 125 MET cc_start: 0.7822 (OUTLIER) cc_final: 0.7585 (ppp) REVERT: AG 127 HIS cc_start: 0.7597 (t-170) cc_final: 0.5859 (t70) REVERT: AG 134 ARG cc_start: 0.6005 (ptt90) cc_final: 0.4430 (tpp-160) REVERT: AG 136 ARG cc_start: 0.7309 (ttm170) cc_final: 0.7077 (tpp80) REVERT: AG 164 ASP cc_start: 0.8020 (m-30) cc_final: 0.7796 (m-30) REVERT: AG 216 LEU cc_start: 0.7163 (mt) cc_final: 0.6955 (mm) REVERT: AG 220 GLN cc_start: 0.6811 (mm-40) cc_final: 0.6563 (mm-40) REVERT: AG 239 GLU cc_start: 0.8489 (mt-10) cc_final: 0.8147 (tm-30) REVERT: AG 259 PRO cc_start: 0.6302 (Cg_exo) cc_final: 0.5443 (Cg_endo) REVERT: AG 263 ASP cc_start: 0.7572 (OUTLIER) cc_final: 0.7348 (m-30) REVERT: AG 275 LYS cc_start: 0.7686 (mttt) cc_final: 0.7339 (mtpp) REVERT: AG 284 ILE cc_start: 0.7037 (mt) cc_final: 0.6685 (mt) REVERT: AG 292 ARG cc_start: 0.7278 (ptp-170) cc_final: 0.6833 (ptp90) REVERT: AG 302 LEU cc_start: 0.7450 (mm) cc_final: 0.7176 (mm) REVERT: AG 306 ILE cc_start: 0.6176 (mm) cc_final: 0.5908 (mp) REVERT: AG 309 ASP cc_start: 0.7900 (m-30) cc_final: 0.7424 (m-30) REVERT: AG 312 GLN cc_start: 0.8182 (OUTLIER) cc_final: 0.7574 (mp10) REVERT: AG 384 GLN cc_start: 0.7716 (mt0) cc_final: 0.7373 (mt0) REVERT: AH 91 TYR cc_start: 0.6594 (t80) cc_final: 0.6239 (t80) REVERT: AH 110 GLU cc_start: 0.7013 (pt0) cc_final: 0.6740 (pt0) REVERT: AH 115 ILE cc_start: 0.7929 (mt) cc_final: 0.7512 (mt) REVERT: AH 122 GLN cc_start: 0.6026 (tt0) cc_final: 0.5655 (tt0) REVERT: AH 128 LYS cc_start: 0.8246 (tptt) cc_final: 0.7910 (tptp) REVERT: AH 138 THR cc_start: 0.8499 (t) cc_final: 0.8115 (p) REVERT: AH 144 GLU cc_start: 0.7717 (pt0) cc_final: 0.7417 (tm-30) REVERT: AH 149 THR cc_start: 0.6388 (m) cc_final: 0.6130 (p) REVERT: AH 164 LEU cc_start: 0.6238 (OUTLIER) cc_final: 0.6038 (pt) REVERT: AH 178 GLU cc_start: 0.6184 (mt-10) cc_final: 0.4267 (mm-30) REVERT: AI 62 ILE cc_start: 0.8106 (OUTLIER) cc_final: 0.7851 (mp) REVERT: AI 74 ARG cc_start: 0.7264 (mpt90) cc_final: 0.7019 (mpt180) REVERT: AI 82 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7637 (mp0) REVERT: AI 101 SER cc_start: 0.9066 (m) cc_final: 0.8710 (p) REVERT: AI 159 LEU cc_start: 0.7495 (OUTLIER) cc_final: 0.7254 (pt) REVERT: AI 171 GLU cc_start: 0.7544 (OUTLIER) cc_final: 0.7305 (tp30) REVERT: AI 184 ASN cc_start: 0.7762 (m-40) cc_final: 0.7546 (m-40) REVERT: AJ 59 LYS cc_start: 0.7241 (ttmt) cc_final: 0.6942 (ttmt) REVERT: AJ 67 THR cc_start: 0.8521 (p) cc_final: 0.8235 (t) REVERT: AL 71 THR cc_start: 0.8098 (p) cc_final: 0.7662 (t) REVERT: AL 97 MET cc_start: 0.8318 (OUTLIER) cc_final: 0.7788 (mmm) REVERT: AL 103 MET cc_start: 0.7696 (ttt) cc_final: 0.7392 (tmm) REVERT: AL 104 LEU cc_start: 0.7754 (OUTLIER) cc_final: 0.7444 (mp) REVERT: AL 109 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.7817 (tp30) REVERT: AL 123 ARG cc_start: 0.8141 (tpp-160) cc_final: 0.7209 (ptt-90) REVERT: AL 140 GLU cc_start: 0.8288 (mm-30) cc_final: 0.8080 (mm-30) REVERT: AL 141 GLU cc_start: 0.8145 (tt0) cc_final: 0.7612 (mt-10) REVERT: AL 161 ASP cc_start: 0.8407 (OUTLIER) cc_final: 0.7904 (t0) REVERT: AL 201 ARG cc_start: 0.7965 (mtt90) cc_final: 0.7670 (ttm110) REVERT: AM 49 GLU cc_start: 0.8315 (tt0) cc_final: 0.7904 (tm-30) REVERT: AM 50 GLN cc_start: 0.8738 (OUTLIER) cc_final: 0.7041 (tt0) REVERT: AM 69 ASN cc_start: 0.8290 (OUTLIER) cc_final: 0.7598 (p0) REVERT: AM 106 ASN cc_start: 0.7371 (m110) cc_final: 0.6798 (m110) REVERT: AN 34 VAL cc_start: 0.7696 (t) cc_final: 0.7264 (m) REVERT: AN 53 ASP cc_start: 0.6672 (t0) cc_final: 0.5563 (t0) REVERT: AN 69 LEU cc_start: 0.8223 (mt) cc_final: 0.7990 (mt) REVERT: AN 88 VAL cc_start: 0.7535 (t) cc_final: 0.7312 (t) REVERT: AN 95 VAL cc_start: 0.8123 (OUTLIER) cc_final: 0.7895 (t) REVERT: AN 98 LYS cc_start: 0.8131 (mttm) cc_final: 0.7705 (mttt) REVERT: AN 107 GLU cc_start: 0.8311 (tp30) cc_final: 0.7514 (mp0) REVERT: AO 57 LYS cc_start: 0.7365 (mttt) cc_final: 0.7037 (pttm) REVERT: AO 89 ARG cc_start: 0.8039 (ptt-90) cc_final: 0.7620 (ptp90) REVERT: AO 93 THR cc_start: 0.8454 (p) cc_final: 0.8229 (m) REVERT: AO 108 CYS cc_start: 0.6162 (m) cc_final: 0.5894 (m) REVERT: AO 113 LEU cc_start: 0.8206 (mt) cc_final: 0.8005 (mt) REVERT: AO 124 GLU cc_start: 0.8507 (mt-10) cc_final: 0.7731 (tm-30) REVERT: AO 136 TYR cc_start: 0.8387 (p90) cc_final: 0.8094 (p90) REVERT: AO 149 ARG cc_start: 0.8057 (OUTLIER) cc_final: 0.7846 (mtt180) REVERT: AO 155 GLN cc_start: 0.8056 (tt0) cc_final: 0.7379 (tm-30) REVERT: AO 156 LYS cc_start: 0.7285 (mttt) cc_final: 0.7034 (mtmt) REVERT: AO 167 ILE cc_start: 0.8379 (mt) cc_final: 0.8015 (mt) REVERT: AO 170 VAL cc_start: 0.8454 (m) cc_final: 0.8005 (p) REVERT: AO 202 TRP cc_start: 0.8145 (p-90) cc_final: 0.7807 (p-90) REVERT: AO 227 GLU cc_start: 0.5730 (OUTLIER) cc_final: 0.4380 (tt0) REVERT: AP 50 LEU cc_start: 0.8086 (mt) cc_final: 0.7429 (pp) REVERT: AP 54 MET cc_start: 0.7548 (tmm) cc_final: 0.7173 (ttm) REVERT: AP 78 GLN cc_start: 0.7679 (OUTLIER) cc_final: 0.7259 (tt0) REVERT: AP 85 SER cc_start: 0.9386 (t) cc_final: 0.9094 (m) REVERT: AP 96 ILE cc_start: 0.8748 (mt) cc_final: 0.8546 (mm) REVERT: AQ 67 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7862 (mm-30) REVERT: AQ 78 LYS cc_start: 0.7937 (mmtt) cc_final: 0.7522 (mmmm) REVERT: AR 81 LYS cc_start: 0.8463 (mttt) cc_final: 0.8155 (mtmt) REVERT: AR 92 LYS cc_start: 0.7111 (ttmt) cc_final: 0.6801 (ttpp) REVERT: AR 96 GLN cc_start: 0.7321 (mt0) cc_final: 0.6824 (pm20) REVERT: AR 113 GLU cc_start: 0.8247 (mt-10) cc_final: 0.7900 (tm-30) REVERT: AR 138 ILE cc_start: 0.6471 (mt) cc_final: 0.6200 (mt) REVERT: AR 147 ILE cc_start: 0.7505 (mt) cc_final: 0.6746 (tt) REVERT: AR 183 LYS cc_start: 0.7105 (OUTLIER) cc_final: 0.6176 (tttt) REVERT: AR 239 SER cc_start: 0.8215 (t) cc_final: 0.7824 (p) REVERT: AR 250 TYR cc_start: 0.6493 (m-10) cc_final: 0.6200 (m-80) REVERT: AR 256 ARG cc_start: 0.7548 (mtm180) cc_final: 0.7251 (ptt180) REVERT: AR 259 TYR cc_start: 0.5853 (OUTLIER) cc_final: 0.4399 (m-10) REVERT: AR 288 GLN cc_start: 0.7288 (mm-40) cc_final: 0.6960 (mm-40) REVERT: AR 299 ASN cc_start: 0.6180 (m-40) cc_final: 0.5778 (m110) REVERT: AR 303 LEU cc_start: 0.8518 (mt) cc_final: 0.8278 (mt) REVERT: AS 21 ARG cc_start: 0.7028 (mtp85) cc_final: 0.6637 (mtp-110) REVERT: AS 38 PHE cc_start: 0.7740 (m-80) cc_final: 0.7444 (m-10) REVERT: AS 48 ARG cc_start: 0.7703 (mtt180) cc_final: 0.7325 (ttp-110) REVERT: AS 61 GLN cc_start: 0.7781 (OUTLIER) cc_final: 0.7533 (tm-30) REVERT: AS 89 ASN cc_start: 0.7040 (OUTLIER) cc_final: 0.6739 (p0) REVERT: AS 92 PHE cc_start: 0.6652 (t80) cc_final: 0.6308 (t80) REVERT: AS 99 PHE cc_start: 0.7654 (t80) cc_final: 0.7380 (t80) REVERT: AS 103 TYR cc_start: 0.7638 (t80) cc_final: 0.7400 (t80) REVERT: AS 108 LYS cc_start: 0.5173 (OUTLIER) cc_final: 0.4972 (mptt) REVERT: AS 118 PHE cc_start: 0.7084 (t80) cc_final: 0.6560 (t80) REVERT: AT 40 LEU cc_start: 0.8427 (tt) cc_final: 0.8197 (tp) REVERT: AT 45 ARG cc_start: 0.7911 (OUTLIER) cc_final: 0.7610 (mtm110) REVERT: AT 46 LYS cc_start: 0.7623 (mmtt) cc_final: 0.7314 (mttt) REVERT: AT 61 TRP cc_start: 0.7439 (m100) cc_final: 0.6904 (m-90) REVERT: AT 66 MET cc_start: 0.8625 (OUTLIER) cc_final: 0.8363 (mmm) REVERT: AT 86 VAL cc_start: 0.8299 (t) cc_final: 0.7964 (t) REVERT: AT 87 LEU cc_start: 0.8919 (tp) cc_final: 0.8630 (tp) REVERT: AT 94 SER cc_start: 0.8082 (t) cc_final: 0.7437 (p) REVERT: AT 101 HIS cc_start: 0.7845 (t-90) cc_final: 0.7618 (t-90) REVERT: AT 103 ARG cc_start: 0.7781 (tmm-80) cc_final: 0.7470 (mtp-110) REVERT: AT 114 ARG cc_start: 0.8880 (OUTLIER) cc_final: 0.8566 (mmm160) REVERT: AT 116 GLU cc_start: 0.8865 (mt-10) cc_final: 0.8481 (mt-10) REVERT: AT 142 GLU cc_start: 0.8086 (mt-10) cc_final: 0.7854 (mt-10) REVERT: AT 144 GLU cc_start: 0.8538 (OUTLIER) cc_final: 0.8304 (tm-30) REVERT: AT 159 MET cc_start: 0.5674 (ptt) cc_final: 0.5441 (ptt) REVERT: AU 32 ASP cc_start: 0.8157 (OUTLIER) cc_final: 0.7841 (p0) REVERT: AU 43 ASN cc_start: 0.2591 (OUTLIER) cc_final: 0.1085 (t0) REVERT: AU 54 PHE cc_start: 0.8219 (t80) cc_final: 0.7927 (t80) REVERT: AU 65 GLN cc_start: 0.7144 (mt0) cc_final: 0.6831 (mt0) REVERT: AU 83 HIS cc_start: 0.8634 (t-90) cc_final: 0.8256 (m-70) REVERT: AU 110 GLN cc_start: 0.7911 (OUTLIER) cc_final: 0.7462 (mt0) REVERT: AU 130 GLU cc_start: 0.7171 (mt-10) cc_final: 0.6692 (mm-30) REVERT: AU 132 GLU cc_start: 0.7754 (mt-10) cc_final: 0.6771 (mt-10) REVERT: AU 160 LEU cc_start: 0.8389 (OUTLIER) cc_final: 0.8124 (tt) REVERT: AU 169 THR cc_start: 0.8341 (t) cc_final: 0.7500 (t) REVERT: AU 184 ARG cc_start: 0.7911 (ttm170) cc_final: 0.7511 (mtt90) REVERT: AV 58 ASP cc_start: 0.7540 (t70) cc_final: 0.6803 (t0) REVERT: AV 90 TYR cc_start: 0.2851 (OUTLIER) cc_final: 0.1810 (t80) REVERT: AV 106 ASN cc_start: 0.6734 (OUTLIER) cc_final: 0.6490 (p0) REVERT: AV 138 PHE cc_start: 0.3523 (m-80) cc_final: 0.3294 (m-80) REVERT: AV 143 THR cc_start: 0.4737 (p) cc_final: 0.4444 (m) REVERT: AV 204 PHE cc_start: 0.7257 (m-80) cc_final: 0.6869 (m-10) REVERT: AV 215 GLN cc_start: 0.5657 (OUTLIER) cc_final: 0.3399 (tt0) REVERT: AV 217 ASN cc_start: 0.2955 (OUTLIER) cc_final: 0.2394 (p0) REVERT: AV 262 VAL cc_start: 0.6132 (t) cc_final: 0.5909 (t) REVERT: AV 280 LEU cc_start: 0.8304 (tm) cc_final: 0.8025 (mp) REVERT: AV 322 THR cc_start: 0.5546 (m) cc_final: 0.5113 (p) REVERT: AV 333 ARG cc_start: 0.6636 (mtm180) cc_final: 0.6105 (mtp85) REVERT: AV 358 GLN cc_start: 0.7412 (mt0) cc_final: 0.7117 (tt0) REVERT: AV 376 GLU cc_start: 0.7364 (OUTLIER) cc_final: 0.6349 (pt0) REVERT: AW 103 ARG cc_start: 0.5813 (OUTLIER) cc_final: 0.5428 (ptt180) REVERT: AW 133 LYS cc_start: 0.8384 (OUTLIER) cc_final: 0.8067 (tptp) REVERT: AW 142 LEU cc_start: 0.7920 (OUTLIER) cc_final: 0.7653 (mt) REVERT: AW 166 ASN cc_start: 0.7873 (t0) cc_final: 0.7558 (t0) REVERT: AW 168 VAL cc_start: 0.6958 (t) cc_final: 0.6513 (p) REVERT: AX 62 GLN cc_start: 0.5294 (OUTLIER) cc_final: 0.4825 (mm-40) REVERT: AX 74 ASP cc_start: 0.7927 (m-30) cc_final: 0.7032 (m-30) REVERT: AX 76 GLU cc_start: 0.7515 (OUTLIER) cc_final: 0.7263 (pt0) REVERT: AX 114 ASN cc_start: 0.6695 (m110) cc_final: 0.5413 (p0) REVERT: AX 135 THR cc_start: 0.4285 (m) cc_final: 0.4083 (p) REVERT: AX 147 LYS cc_start: 0.6106 (mmpt) cc_final: 0.5549 (ttpt) REVERT: AX 179 ASP cc_start: 0.5213 (OUTLIER) cc_final: 0.4765 (t70) REVERT: AX 180 GLN cc_start: 0.6707 (OUTLIER) cc_final: 0.6190 (pm20) REVERT: AX 183 GLU cc_start: 0.6823 (pt0) cc_final: 0.6124 (mp0) REVERT: AX 225 VAL cc_start: 0.6617 (OUTLIER) cc_final: 0.6275 (p) REVERT: AX 240 VAL cc_start: 0.6859 (OUTLIER) cc_final: 0.6612 (p) REVERT: AX 242 ILE cc_start: 0.5411 (OUTLIER) cc_final: 0.4661 (mm) REVERT: AX 275 LYS cc_start: 0.7916 (mttt) cc_final: 0.7680 (mmtm) REVERT: AX 299 ASN cc_start: 0.5360 (t0) cc_final: 0.4425 (t0) REVERT: AX 364 ASN cc_start: 0.4788 (m-40) cc_final: 0.4408 (m110) REVERT: AX 377 LYS cc_start: 0.6578 (mttt) cc_final: 0.6345 (tmtt) REVERT: AY 303 GLN cc_start: 0.8152 (OUTLIER) cc_final: 0.7488 (mm110) REVERT: AY 314 PRO cc_start: 0.5631 (Cg_endo) cc_final: 0.4949 (Cg_exo) REVERT: AY 338 LEU cc_start: 0.5570 (tm) cc_final: 0.5317 (mt) REVERT: AY 347 ILE cc_start: 0.4882 (mt) cc_final: 0.4665 (mt) REVERT: AY 367 LYS cc_start: 0.6729 (mttt) cc_final: 0.6475 (tptm) REVERT: AY 377 ARG cc_start: 0.3351 (OUTLIER) cc_final: 0.2677 (ptm-80) REVERT: AZ 14 LEU cc_start: 0.7143 (OUTLIER) cc_final: 0.6917 (tp) REVERT: AZ 33 VAL cc_start: 0.6611 (t) cc_final: 0.6408 (t) REVERT: AZ 40 LEU cc_start: 0.7061 (mt) cc_final: 0.6828 (mt) REVERT: AZ 60 GLU cc_start: 0.7702 (mm-30) cc_final: 0.6987 (mp0) REVERT: AZ 62 MET cc_start: 0.5540 (OUTLIER) cc_final: 0.4871 (mmm) REVERT: AZ 76 GLN cc_start: 0.6663 (OUTLIER) cc_final: 0.6173 (tp40) REVERT: AZ 88 LEU cc_start: 0.6897 (mt) cc_final: 0.6667 (tt) REVERT: A0 33 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.8123 (tt) REVERT: A0 55 TRP cc_start: 0.6613 (m-10) cc_final: 0.5604 (m-10) REVERT: A0 64 LEU cc_start: 0.6644 (tm) cc_final: 0.6210 (tp) REVERT: A0 124 THR cc_start: 0.6089 (p) cc_final: 0.5820 (p) REVERT: A0 139 TRP cc_start: 0.7290 (m100) cc_final: 0.6852 (m100) REVERT: A1 55 PRO cc_start: 0.6124 (Cg_endo) cc_final: 0.5680 (Cg_exo) REVERT: A1 87 MET cc_start: 0.6263 (tpt) cc_final: 0.5062 (tpt) REVERT: A1 120 LYS cc_start: 0.7539 (mttt) cc_final: 0.7338 (mmmt) REVERT: A1 124 GLU cc_start: 0.6938 (mt-10) cc_final: 0.6629 (mm-30) REVERT: A1 132 GLU cc_start: 0.6334 (mt-10) cc_final: 0.6018 (mm-30) REVERT: A1 144 GLU cc_start: 0.8294 (mt-10) cc_final: 0.8079 (tt0) REVERT: A1 165 ASN cc_start: 0.7739 (t0) cc_final: 0.6899 (t0) REVERT: A1 169 ARG cc_start: 0.7358 (ptt-90) cc_final: 0.7054 (ptt90) REVERT: A1 174 ARG cc_start: 0.8315 (mtm-85) cc_final: 0.8106 (mtm-85) REVERT: A1 185 HIS cc_start: 0.5743 (t-90) cc_final: 0.5480 (t70) REVERT: A1 197 ARG cc_start: 0.5934 (mpt180) cc_final: 0.5727 (mpp80) REVERT: A1 211 ARG cc_start: 0.6318 (OUTLIER) cc_final: 0.5817 (mtm-85) REVERT: A1 212 CYS cc_start: 0.6992 (OUTLIER) cc_final: 0.6503 (p) REVERT: A1 249 GLU cc_start: 0.6239 (OUTLIER) cc_final: 0.5925 (pt0) REVERT: A1 265 THR cc_start: 0.6674 (p) cc_final: 0.6116 (p) REVERT: A1 266 LEU cc_start: 0.8237 (mt) cc_final: 0.7757 (tp) REVERT: A1 291 GLU cc_start: 0.5757 (mt-10) cc_final: 0.5482 (mp0) REVERT: A2 21 LEU cc_start: 0.8365 (mt) cc_final: 0.8009 (mp) REVERT: A2 24 ASN cc_start: 0.8257 (OUTLIER) cc_final: 0.7800 (p0) REVERT: A2 25 LYS cc_start: 0.8641 (mttt) cc_final: 0.7979 (mmmt) REVERT: A2 29 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8492 (pt) REVERT: A2 36 ARG cc_start: 0.8105 (ptt90) cc_final: 0.7499 (tpt90) REVERT: A2 48 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7399 (tt0) REVERT: A3 132 LYS cc_start: 0.7374 (mttt) cc_final: 0.7157 (mtpp) REVERT: A3 148 LYS cc_start: 0.7663 (tttt) cc_final: 0.7271 (tttt) REVERT: A3 177 TRP cc_start: 0.6322 (m-10) cc_final: 0.5828 (m-90) REVERT: A4 74 LEU cc_start: 0.6859 (OUTLIER) cc_final: 0.6644 (mt) REVERT: A4 102 GLU cc_start: 0.8321 (mm-30) cc_final: 0.7809 (tp30) REVERT: A4 110 LYS cc_start: 0.7747 (tttt) cc_final: 0.7123 (ttpt) REVERT: A4 457 TYR cc_start: 0.7000 (t80) cc_final: 0.6433 (t80) REVERT: A4 529 GLU cc_start: 0.6585 (mt-10) cc_final: 0.6260 (tp30) REVERT: A4 556 LYS cc_start: 0.6180 (mttt) cc_final: 0.5851 (ttmt) outliers start: 1028 outliers final: 208 residues processed: 5135 average time/residue: 1.5377 time to fit residues: 13384.9712 Evaluate side-chains 3273 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 2926 time to evaluate : 9.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 74 ILE Chi-restraints excluded: chain D residue 232 ARG Chi-restraints excluded: chain D residue 243 THR Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 82 ASP Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 100 ILE Chi-restraints excluded: chain E residue 121 LEU Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 237 HIS Chi-restraints excluded: chain E residue 276 ILE Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 297 VAL Chi-restraints excluded: chain E residue 300 LYS Chi-restraints excluded: chain E residue 318 THR Chi-restraints excluded: chain E residue 324 ASP Chi-restraints excluded: chain F residue 59 ARG Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 167 MET Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 239 THR Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 95 MET Chi-restraints excluded: chain I residue 191 PHE Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain K residue 13 THR Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 24 LYS Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 108 ILE Chi-restraints excluded: chain M residue 59 ARG Chi-restraints excluded: chain M residue 92 GLN Chi-restraints excluded: chain M residue 132 LEU Chi-restraints excluded: chain M residue 157 GLN Chi-restraints excluded: chain M residue 209 GLU Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 222 TYR Chi-restraints excluded: chain M residue 225 ASP Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 255 MET Chi-restraints excluded: chain M residue 273 TRP Chi-restraints excluded: chain N residue 54 GLU Chi-restraints excluded: chain N residue 123 ARG Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 151 VAL Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 51 GLU Chi-restraints excluded: chain O residue 60 ILE Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 104 TYR Chi-restraints excluded: chain O residue 110 ILE Chi-restraints excluded: chain O residue 122 VAL Chi-restraints excluded: chain O residue 130 LEU Chi-restraints excluded: chain P residue 50 ARG Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain Q residue 102 ARG Chi-restraints excluded: chain Q residue 168 ASN Chi-restraints excluded: chain Q residue 194 LEU Chi-restraints excluded: chain Q residue 275 THR Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 11 ARG Chi-restraints excluded: chain R residue 34 ARG Chi-restraints excluded: chain S residue 131 GLU Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 144 LEU Chi-restraints excluded: chain S residue 153 LEU Chi-restraints excluded: chain S residue 178 LYS Chi-restraints excluded: chain S residue 184 ARG Chi-restraints excluded: chain T residue 146 THR Chi-restraints excluded: chain U residue 25 PHE Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 71 ARG Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain V residue 40 ARG Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 117 HIS Chi-restraints excluded: chain W residue 41 ASN Chi-restraints excluded: chain W residue 70 GLN Chi-restraints excluded: chain W residue 88 CYS Chi-restraints excluded: chain W residue 122 LYS Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 162 LYS Chi-restraints excluded: chain Y residue 175 ARG Chi-restraints excluded: chain Y residue 196 ARG Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 145 LEU Chi-restraints excluded: chain 0 residue 93 ARG Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 98 GLN Chi-restraints excluded: chain 0 residue 113 CYS Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 1 residue 16 ILE Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 2 residue 49 ARG Chi-restraints excluded: chain 2 residue 77 GLN Chi-restraints excluded: chain 4 residue 87 ARG Chi-restraints excluded: chain 5 residue 102 GLN Chi-restraints excluded: chain 5 residue 106 ILE Chi-restraints excluded: chain 5 residue 108 HIS Chi-restraints excluded: chain 5 residue 113 LEU Chi-restraints excluded: chain 5 residue 115 GLU Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 223 ARG Chi-restraints excluded: chain 5 residue 251 HIS Chi-restraints excluded: chain 5 residue 256 PHE Chi-restraints excluded: chain 5 residue 262 ILE Chi-restraints excluded: chain 5 residue 275 ASN Chi-restraints excluded: chain 5 residue 294 LEU Chi-restraints excluded: chain 5 residue 345 VAL Chi-restraints excluded: chain 5 residue 365 ASP Chi-restraints excluded: chain 6 residue 37 ASN Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 189 CYS Chi-restraints excluded: chain 6 residue 233 LEU Chi-restraints excluded: chain 6 residue 277 GLN Chi-restraints excluded: chain 6 residue 328 THR Chi-restraints excluded: chain 6 residue 334 LEU Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 143 TRP Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 9 residue 17 ARG Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain a residue 118 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 71 CYS Chi-restraints excluded: chain b residue 85 ARG Chi-restraints excluded: chain c residue 33 LYS Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 88 LEU Chi-restraints excluded: chain c residue 220 ILE Chi-restraints excluded: chain c residue 269 LEU Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 280 LEU Chi-restraints excluded: chain c residue 283 GLU Chi-restraints excluded: chain c residue 310 ASN Chi-restraints excluded: chain d residue 166 GLU Chi-restraints excluded: chain d residue 207 ASN Chi-restraints excluded: chain d residue 272 PRO Chi-restraints excluded: chain e residue 55 ARG Chi-restraints excluded: chain e residue 126 GLN Chi-restraints excluded: chain e residue 139 GLU Chi-restraints excluded: chain e residue 157 LEU Chi-restraints excluded: chain f residue 188 GLU Chi-restraints excluded: chain g residue 107 MET Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 144 THR Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 35 ARG Chi-restraints excluded: chain i residue 63 LEU Chi-restraints excluded: chain i residue 88 LEU Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 37 VAL Chi-restraints excluded: chain k residue 42 VAL Chi-restraints excluded: chain l residue 121 LEU Chi-restraints excluded: chain o residue 42 GLU Chi-restraints excluded: chain o residue 59 GLU Chi-restraints excluded: chain p residue 96 ASN Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 129 ARG Chi-restraints excluded: chain p residue 160 GLU Chi-restraints excluded: chain p residue 185 ARG Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 114 ARG Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 37 GLU Chi-restraints excluded: chain r residue 108 CYS Chi-restraints excluded: chain s residue 66 TRP Chi-restraints excluded: chain s residue 103 ASP Chi-restraints excluded: chain s residue 187 LEU Chi-restraints excluded: chain s residue 306 LEU Chi-restraints excluded: chain s residue 336 THR Chi-restraints excluded: chain s residue 363 ASP Chi-restraints excluded: chain s residue 368 SER Chi-restraints excluded: chain s residue 373 GLN Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 427 ASN Chi-restraints excluded: chain AB residue 91 LEU Chi-restraints excluded: chain AB residue 207 VAL Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AD residue 91 THR Chi-restraints excluded: chain AD residue 106 THR Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 230 THR Chi-restraints excluded: chain AD residue 276 VAL Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 356 GLN Chi-restraints excluded: chain AD residue 398 GLU Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 78 MET Chi-restraints excluded: chain AF residue 43 ASP Chi-restraints excluded: chain AF residue 132 GLU Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 201 MET Chi-restraints excluded: chain AF residue 231 GLU Chi-restraints excluded: chain AF residue 234 ARG Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 125 MET Chi-restraints excluded: chain AG residue 233 CYS Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 263 ASP Chi-restraints excluded: chain AG residue 312 GLN Chi-restraints excluded: chain AG residue 323 LEU Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 72 LEU Chi-restraints excluded: chain AH residue 97 LEU Chi-restraints excluded: chain AH residue 119 THR Chi-restraints excluded: chain AH residue 120 LEU Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 164 LEU Chi-restraints excluded: chain AI residue 62 ILE Chi-restraints excluded: chain AI residue 66 ILE Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 159 LEU Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AJ residue 49 LEU Chi-restraints excluded: chain AK residue 63 LEU Chi-restraints excluded: chain AK residue 72 ASP Chi-restraints excluded: chain AK residue 128 TRP Chi-restraints excluded: chain AL residue 97 MET Chi-restraints excluded: chain AL residue 99 ASN Chi-restraints excluded: chain AL residue 104 LEU Chi-restraints excluded: chain AL residue 109 GLU Chi-restraints excluded: chain AL residue 125 LEU Chi-restraints excluded: chain AL residue 161 ASP Chi-restraints excluded: chain AL residue 181 ILE Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AM residue 34 ILE Chi-restraints excluded: chain AM residue 50 GLN Chi-restraints excluded: chain AM residue 59 ASN Chi-restraints excluded: chain AM residue 69 ASN Chi-restraints excluded: chain AM residue 74 ARG Chi-restraints excluded: chain AN residue 65 LEU Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AN residue 95 VAL Chi-restraints excluded: chain AN residue 110 LEU Chi-restraints excluded: chain AO residue 76 ASP Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 91 ARG Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 143 CYS Chi-restraints excluded: chain AO residue 149 ARG Chi-restraints excluded: chain AO residue 227 GLU Chi-restraints excluded: chain AP residue 68 CYS Chi-restraints excluded: chain AP residue 78 GLN Chi-restraints excluded: chain AP residue 103 LYS Chi-restraints excluded: chain AP residue 107 ILE Chi-restraints excluded: chain AP residue 138 ILE Chi-restraints excluded: chain AP residue 140 TYR Chi-restraints excluded: chain AR residue 115 THR Chi-restraints excluded: chain AR residue 135 ARG Chi-restraints excluded: chain AR residue 159 THR Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 209 ILE Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 259 TYR Chi-restraints excluded: chain AR residue 266 ARG Chi-restraints excluded: chain AR residue 267 TYR Chi-restraints excluded: chain AR residue 307 LEU Chi-restraints excluded: chain AS residue 61 GLN Chi-restraints excluded: chain AS residue 89 ASN Chi-restraints excluded: chain AS residue 108 LYS Chi-restraints excluded: chain AS residue 111 GLU Chi-restraints excluded: chain AS residue 121 THR Chi-restraints excluded: chain AT residue 33 ASN Chi-restraints excluded: chain AT residue 45 ARG Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 66 MET Chi-restraints excluded: chain AT residue 98 ILE Chi-restraints excluded: chain AT residue 114 ARG Chi-restraints excluded: chain AT residue 144 GLU Chi-restraints excluded: chain AU residue 32 ASP Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 110 GLN Chi-restraints excluded: chain AU residue 160 LEU Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AV residue 90 TYR Chi-restraints excluded: chain AV residue 100 ASN Chi-restraints excluded: chain AV residue 106 ASN Chi-restraints excluded: chain AV residue 215 GLN Chi-restraints excluded: chain AV residue 217 ASN Chi-restraints excluded: chain AV residue 375 TYR Chi-restraints excluded: chain AV residue 376 GLU Chi-restraints excluded: chain AW residue 103 ARG Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 133 LYS Chi-restraints excluded: chain AW residue 142 LEU Chi-restraints excluded: chain AW residue 163 LEU Chi-restraints excluded: chain AX residue 62 GLN Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 75 LEU Chi-restraints excluded: chain AX residue 76 GLU Chi-restraints excluded: chain AX residue 79 PHE Chi-restraints excluded: chain AX residue 94 PHE Chi-restraints excluded: chain AX residue 179 ASP Chi-restraints excluded: chain AX residue 180 GLN Chi-restraints excluded: chain AX residue 225 VAL Chi-restraints excluded: chain AX residue 240 VAL Chi-restraints excluded: chain AX residue 242 ILE Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 306 ILE Chi-restraints excluded: chain AX residue 357 ILE Chi-restraints excluded: chain AY residue 303 GLN Chi-restraints excluded: chain AY residue 377 ARG Chi-restraints excluded: chain AZ residue 14 LEU Chi-restraints excluded: chain AZ residue 62 MET Chi-restraints excluded: chain AZ residue 76 GLN Chi-restraints excluded: chain A0 residue 33 LEU Chi-restraints excluded: chain A0 residue 107 GLN Chi-restraints excluded: chain A0 residue 164 VAL Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 113 HIS Chi-restraints excluded: chain A1 residue 211 ARG Chi-restraints excluded: chain A1 residue 212 CYS Chi-restraints excluded: chain A1 residue 247 ASP Chi-restraints excluded: chain A1 residue 249 GLU Chi-restraints excluded: chain A2 residue 12 ARG Chi-restraints excluded: chain A2 residue 24 ASN Chi-restraints excluded: chain A2 residue 29 LEU Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 153 LEU Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 74 LEU Chi-restraints excluded: chain A4 residue 420 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 1242 optimal weight: 6.9990 chunk 1115 optimal weight: 2.9990 chunk 619 optimal weight: 9.9990 chunk 381 optimal weight: 0.8980 chunk 752 optimal weight: 0.3980 chunk 596 optimal weight: 3.9990 chunk 1153 optimal weight: 5.9990 chunk 446 optimal weight: 4.9990 chunk 701 optimal weight: 0.4980 chunk 858 optimal weight: 6.9990 chunk 1336 optimal weight: 7.9990 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 205 GLN D 235 GLN D 276 HIS E 184 ASN F 74 GLN F 97 HIS ** F 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 100 GLN K 9 GLN K 117 HIS ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 43 ASN L 111 ASN M 26 ASN M 130 GLN M 153 ASN ** M 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 237 HIS O 39 HIS O 112 ASN O 154 GLN P 87 HIS P 114 HIS P 120 ASN P 133 GLN P 146 GLN Q 212 ASN Q 213 GLN R 27 HIS R 30 HIS R 79 HIS S 91 GLN S 140 ASN U 4 ASN U 41 GLN V 117 HIS X 76 GLN X 175 GLN X 241 GLN Y 73 ASN Y 88 GLN ** Y 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 157 GLN Y 183 GLN Y 189 HIS 0 170 GLN 1 15 ASN 5 65 HIS 5 102 GLN 5 205 GLN 5 206 ASN 5 269 ASN 5 280 GLN ** 5 353 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 224 HIS ** 6 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 277 GLN 6 307 HIS 6 320 GLN 6 354 GLN 7 165 ASN 7 247 ASN 9 52 GLN a 62 HIS b 129 GLN c 172 ASN d 149 HIS d 207 ASN e 67 GLN ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 155 GLN h 99 ASN h 110 HIS h 135 GLN i 89 GLN j 36 ASN ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 26 ASN ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 59 GLN m 65 HIS o 85 HIS p 123 HIS p 143 GLN p 146 ASN q 107 GLN q 137 GLN r 65 ASN r 112 HIS r 148 ASN s 191 HIS ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 280 ASN s 296 HIS ** s 300 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 315 ASN s 343 GLN s 358 GLN AB 69 HIS AB 90 HIS AB 134 HIS ** AB 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 167 HIS AB 201 ASN AB 265 GLN AC 156 GLN AD 155 GLN AD 196 ASN AD 308 GLN AD 341 ASN AD 356 GLN AD 369 HIS ** AE 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AE 58 HIS AE 96 HIS AF 196 HIS AG 77 GLN AG 90 ASN AG 127 HIS AG 163 HIS AG 171 ASN AG 312 GLN ** AH 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AI 98 GLN AI 129 GLN AL 108 GLN AL 146 HIS AM 38 HIS AM 59 ASN AN 56 GLN AO 160 HIS AO 166 HIS AQ 41 HIS AR 221 GLN AS 89 ASN AT 56 GLN AT 69 ASN AT 122 GLN AT 125 HIS AT 146 GLN ** AV 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AV 238 GLN AV 329 GLN AW 121 HIS AX 63 HIS AX 164 ASN AX 291 HIS AX 394 HIS AY 303 GLN AZ 56 HIS A0 66 GLN A0 108 ASN ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 15 ASN A2 58 GLN A2 105 ASN A3 158 GLN Total number of N/Q/H flips: 141 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7461 moved from start: 0.2897 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 166840 Z= 0.247 Angle : 0.770 16.149 237152 Z= 0.390 Chirality : 0.043 0.385 28018 Planarity : 0.006 0.095 21290 Dihedral : 22.231 179.568 52058 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 9.92 Ramachandran Plot: Outliers : 0.79 % Allowed : 6.18 % Favored : 93.03 % Rotamer: Outliers : 6.36 % Allowed : 18.15 % Favored : 75.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.18 % Twisted Proline : 0.13 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.08), residues: 12628 helix: 2.99 (0.07), residues: 4948 sheet: -1.85 (0.12), residues: 1413 loop : -2.14 (0.07), residues: 6267 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRPAV 198 HIS 0.023 0.001 HISAF 207 PHE 0.039 0.002 PHE I 126 TYR 0.042 0.002 TYRAR 219 ARG 0.013 0.001 ARGA1 167 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3963 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 722 poor density : 3241 time to evaluate : 10.260 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 68 SER cc_start: 0.8861 (t) cc_final: 0.8345 (p) REVERT: D 71 LYS cc_start: 0.8444 (OUTLIER) cc_final: 0.7978 (mtpp) REVERT: D 74 ILE cc_start: 0.8526 (OUTLIER) cc_final: 0.8198 (tt) REVERT: D 101 LYS cc_start: 0.8274 (mttt) cc_final: 0.7856 (mtpt) REVERT: D 115 GLU cc_start: 0.8799 (mp0) cc_final: 0.8594 (mp0) REVERT: D 118 LYS cc_start: 0.7575 (mptt) cc_final: 0.7198 (mmpt) REVERT: D 124 GLU cc_start: 0.8624 (mt-10) cc_final: 0.8314 (mt-10) REVERT: D 130 ARG cc_start: 0.7473 (mtp-110) cc_final: 0.7026 (ttt-90) REVERT: D 157 MET cc_start: 0.8770 (OUTLIER) cc_final: 0.8313 (mtm) REVERT: D 163 ILE cc_start: 0.8066 (mt) cc_final: 0.7794 (mm) REVERT: D 164 LEU cc_start: 0.8363 (tp) cc_final: 0.8138 (tp) REVERT: D 177 ARG cc_start: 0.7143 (mtt180) cc_final: 0.6424 (mpt180) REVERT: D 253 ASN cc_start: 0.8234 (t0) cc_final: 0.7957 (m-40) REVERT: D 255 ARG cc_start: 0.8205 (ptt90) cc_final: 0.7913 (ppt90) REVERT: D 274 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.7174 (ttm-80) REVERT: E 84 PRO cc_start: 0.8814 (Cg_endo) cc_final: 0.8518 (Cg_exo) REVERT: E 113 ASP cc_start: 0.8335 (m-30) cc_final: 0.8056 (m-30) REVERT: E 141 LYS cc_start: 0.7327 (tttt) cc_final: 0.6988 (tppt) REVERT: E 225 LYS cc_start: 0.8539 (mttt) cc_final: 0.7796 (mtpt) REVERT: E 257 MET cc_start: 0.9329 (mtt) cc_final: 0.9106 (mtt) REVERT: E 279 LYS cc_start: 0.7607 (tttt) cc_final: 0.6967 (tptt) REVERT: E 288 SER cc_start: 0.9128 (m) cc_final: 0.8872 (p) REVERT: E 293 LYS cc_start: 0.7791 (mttt) cc_final: 0.7584 (mtpt) REVERT: E 308 LYS cc_start: 0.8491 (ttmt) cc_final: 0.8239 (ttpp) REVERT: F 60 ARG cc_start: 0.8048 (mtt180) cc_final: 0.7693 (mmt180) REVERT: F 63 GLN cc_start: 0.8752 (mt0) cc_final: 0.8335 (mm-40) REVERT: F 73 GLU cc_start: 0.7940 (tm-30) cc_final: 0.7475 (tm-30) REVERT: F 75 GLU cc_start: 0.8392 (mt-10) cc_final: 0.8058 (mt-10) REVERT: F 125 ARG cc_start: 0.8268 (OUTLIER) cc_final: 0.7696 (ptt180) REVERT: F 135 ARG cc_start: 0.8132 (mtt90) cc_final: 0.7615 (mtt-85) REVERT: F 167 MET cc_start: 0.8621 (OUTLIER) cc_final: 0.8282 (ttp) REVERT: F 194 GLU cc_start: 0.7015 (mt-10) cc_final: 0.6551 (mt-10) REVERT: F 208 HIS cc_start: 0.8426 (t-90) cc_final: 0.7886 (t-170) REVERT: F 223 HIS cc_start: 0.7397 (t-90) cc_final: 0.7124 (t70) REVERT: F 228 GLN cc_start: 0.6957 (tm-30) cc_final: 0.6496 (tm-30) REVERT: F 232 GLU cc_start: 0.8194 (tp30) cc_final: 0.7854 (mm-30) REVERT: F 272 LYS cc_start: 0.7907 (mptt) cc_final: 0.7607 (mmmt) REVERT: H 70 LYS cc_start: 0.8172 (mttt) cc_final: 0.7200 (ttpt) REVERT: H 89 ARG cc_start: 0.7667 (ttt180) cc_final: 0.7212 (ttm-80) REVERT: H 121 ASN cc_start: 0.7465 (m-40) cc_final: 0.7209 (m-40) REVERT: I 63 SER cc_start: 0.8642 (p) cc_final: 0.8348 (m) REVERT: I 81 LEU cc_start: 0.7335 (tm) cc_final: 0.6991 (pp) REVERT: I 90 PHE cc_start: 0.6142 (OUTLIER) cc_final: 0.5846 (t80) REVERT: I 95 MET cc_start: 0.6033 (OUTLIER) cc_final: 0.4063 (mpp) REVERT: I 96 ILE cc_start: 0.6956 (OUTLIER) cc_final: 0.5988 (pt) REVERT: I 121 ILE cc_start: 0.5565 (OUTLIER) cc_final: 0.5067 (tt) REVERT: I 140 TYR cc_start: 0.4783 (m-10) cc_final: 0.4177 (m-10) REVERT: I 154 LEU cc_start: 0.7078 (OUTLIER) cc_final: 0.6732 (mt) REVERT: I 164 MET cc_start: 0.7280 (ttt) cc_final: 0.6953 (ppp) REVERT: I 191 PHE cc_start: 0.3155 (OUTLIER) cc_final: 0.2746 (m-80) REVERT: J 30 MET cc_start: 0.5332 (OUTLIER) cc_final: 0.5096 (ttt) REVERT: J 116 HIS cc_start: 0.6363 (OUTLIER) cc_final: 0.5640 (t70) REVERT: K 25 MET cc_start: 0.8724 (mmm) cc_final: 0.8341 (mmm) REVERT: K 52 ASP cc_start: 0.8384 (t0) cc_final: 0.8174 (t0) REVERT: K 88 ARG cc_start: 0.8092 (mtt90) cc_final: 0.7470 (mmp80) REVERT: K 97 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8548 (mt) REVERT: K 111 MET cc_start: 0.7928 (mmt) cc_final: 0.7652 (mmt) REVERT: K 135 GLU cc_start: 0.8379 (mm-30) cc_final: 0.7836 (tp30) REVERT: K 143 GLU cc_start: 0.7431 (mt-10) cc_final: 0.7108 (mt-10) REVERT: L 34 LYS cc_start: 0.8114 (mtmm) cc_final: 0.7731 (mttt) REVERT: L 101 ASP cc_start: 0.8142 (OUTLIER) cc_final: 0.7358 (t70) REVERT: L 113 ASN cc_start: 0.8364 (t0) cc_final: 0.7830 (m-40) REVERT: L 118 ARG cc_start: 0.8475 (mtp85) cc_final: 0.8017 (mtp85) REVERT: M 15 LEU cc_start: 0.8526 (mt) cc_final: 0.8231 (mp) REVERT: M 19 LEU cc_start: 0.8464 (mp) cc_final: 0.8230 (mp) REVERT: M 23 SER cc_start: 0.8269 (p) cc_final: 0.7992 (t) REVERT: M 85 GLU cc_start: 0.8830 (tt0) cc_final: 0.8375 (tp30) REVERT: M 91 ARG cc_start: 0.8306 (mtt90) cc_final: 0.7835 (mtm110) REVERT: M 116 ILE cc_start: 0.8244 (mm) cc_final: 0.8039 (mm) REVERT: M 117 ASP cc_start: 0.6267 (t0) cc_final: 0.6050 (t0) REVERT: M 120 GLN cc_start: 0.7599 (mm-40) cc_final: 0.7274 (mp10) REVERT: M 151 LYS cc_start: 0.8608 (tttt) cc_final: 0.7265 (mttt) REVERT: M 154 ILE cc_start: 0.8220 (OUTLIER) cc_final: 0.7870 (tt) REVERT: M 157 GLN cc_start: 0.8337 (OUTLIER) cc_final: 0.8096 (mm-40) REVERT: M 198 GLN cc_start: 0.7792 (mt0) cc_final: 0.7204 (mp10) REVERT: M 203 ARG cc_start: 0.7727 (OUTLIER) cc_final: 0.7359 (ptt180) REVERT: M 250 ASP cc_start: 0.7247 (t70) cc_final: 0.6644 (t0) REVERT: M 267 PHE cc_start: 0.7438 (OUTLIER) cc_final: 0.7096 (t80) REVERT: M 284 LYS cc_start: 0.7424 (mttt) cc_final: 0.7124 (mttt) REVERT: N 166 ARG cc_start: 0.6895 (OUTLIER) cc_final: 0.4883 (mmt180) REVERT: N 170 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8301 (mp0) REVERT: N 173 GLN cc_start: 0.7890 (tp40) cc_final: 0.7597 (tp40) REVERT: N 192 ARG cc_start: 0.8005 (OUTLIER) cc_final: 0.7728 (ttm170) REVERT: N 204 GLU cc_start: 0.8365 (mm-30) cc_final: 0.7685 (mm-30) REVERT: N 208 ASN cc_start: 0.7597 (m-40) cc_final: 0.6971 (m110) REVERT: N 223 MET cc_start: 0.8635 (mmm) cc_final: 0.8078 (mmm) REVERT: O 18 MET cc_start: 0.8767 (mmp) cc_final: 0.8406 (mmm) REVERT: O 59 LEU cc_start: 0.7465 (OUTLIER) cc_final: 0.7193 (tm) REVERT: O 61 ASP cc_start: 0.8424 (m-30) cc_final: 0.8128 (m-30) REVERT: O 73 MET cc_start: 0.8390 (tpp) cc_final: 0.8181 (tpp) REVERT: O 124 GLU cc_start: 0.8133 (pt0) cc_final: 0.7912 (pt0) REVERT: O 139 ASP cc_start: 0.8776 (m-30) cc_final: 0.8448 (m-30) REVERT: O 154 GLN cc_start: 0.7688 (mt0) cc_final: 0.7480 (mm110) REVERT: P 55 LEU cc_start: 0.8307 (mm) cc_final: 0.8107 (mm) REVERT: P 79 ARG cc_start: 0.7511 (ttm170) cc_final: 0.6870 (ptm160) REVERT: P 157 MET cc_start: 0.8224 (mmm) cc_final: 0.7477 (mmt) REVERT: Q 111 PHE cc_start: 0.9014 (p90) cc_final: 0.8445 (p90) REVERT: Q 130 ILE cc_start: 0.9025 (mt) cc_final: 0.8773 (mm) REVERT: Q 131 SER cc_start: 0.8285 (m) cc_final: 0.7793 (p) REVERT: Q 161 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7445 (mt-10) REVERT: Q 180 GLU cc_start: 0.7149 (mt-10) cc_final: 0.6875 (mm-30) REVERT: Q 210 GLU cc_start: 0.8059 (mt-10) cc_final: 0.7331 (tm-30) REVERT: Q 224 MET cc_start: 0.8864 (mmm) cc_final: 0.8085 (tpp) REVERT: Q 244 ARG cc_start: 0.6530 (ttt-90) cc_final: 0.6278 (ttm-80) REVERT: Q 253 GLN cc_start: 0.8231 (mm-40) cc_final: 0.7911 (mt0) REVERT: Q 266 GLU cc_start: 0.8607 (tt0) cc_final: 0.7698 (pt0) REVERT: Q 267 PHE cc_start: 0.8269 (m-80) cc_final: 0.8060 (m-80) REVERT: Q 270 MET cc_start: 0.8613 (tpt) cc_final: 0.8174 (mmm) REVERT: Q 283 TRP cc_start: 0.7909 (m100) cc_final: 0.6899 (m100) REVERT: R 14 VAL cc_start: 0.9191 (t) cc_final: 0.8961 (p) REVERT: R 16 ASP cc_start: 0.8471 (t70) cc_final: 0.7954 (t70) REVERT: R 40 ARG cc_start: 0.7955 (ttm-80) cc_final: 0.7504 (ttm-80) REVERT: S 131 GLU cc_start: 0.8235 (OUTLIER) cc_final: 0.7892 (mp0) REVERT: S 162 GLU cc_start: 0.7800 (pt0) cc_final: 0.7473 (pt0) REVERT: S 176 LYS cc_start: 0.8395 (mttt) cc_final: 0.8119 (mtmt) REVERT: T 62 GLN cc_start: 0.7516 (mt0) cc_final: 0.7248 (mt0) REVERT: T 63 LEU cc_start: 0.7150 (mt) cc_final: 0.6878 (tp) REVERT: T 133 ASN cc_start: 0.8253 (t0) cc_final: 0.7684 (t0) REVERT: T 163 ARG cc_start: 0.5930 (mtt-85) cc_final: 0.5530 (mtt180) REVERT: U 3 ARG cc_start: 0.7933 (ptp-170) cc_final: 0.7684 (ptm-80) REVERT: U 23 ASN cc_start: 0.8416 (t0) cc_final: 0.7949 (t0) REVERT: U 28 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8530 (tp) REVERT: U 46 MET cc_start: 0.9037 (mmm) cc_final: 0.8546 (mmm) REVERT: U 60 ILE cc_start: 0.8870 (mt) cc_final: 0.8538 (mt) REVERT: U 79 ARG cc_start: 0.7779 (ttm170) cc_final: 0.7282 (ttp80) REVERT: U 83 ARG cc_start: 0.8211 (mtt-85) cc_final: 0.7809 (mtm180) REVERT: U 88 LYS cc_start: 0.8201 (tptt) cc_final: 0.7983 (tptt) REVERT: V 33 ARG cc_start: 0.7476 (ttt180) cc_final: 0.6805 (tmt-80) REVERT: V 57 PHE cc_start: 0.6766 (m-80) cc_final: 0.6345 (m-80) REVERT: V 72 LYS cc_start: 0.6152 (mttt) cc_final: 0.5911 (mttp) REVERT: V 98 ILE cc_start: 0.8334 (tt) cc_final: 0.8048 (mt) REVERT: V 111 SER cc_start: 0.7698 (t) cc_final: 0.7035 (p) REVERT: V 118 ARG cc_start: 0.7633 (mtp85) cc_final: 0.7283 (mtp85) REVERT: V 119 GLN cc_start: 0.7552 (mt0) cc_final: 0.6619 (mm110) REVERT: V 181 ASP cc_start: 0.8082 (m-30) cc_final: 0.7492 (m-30) REVERT: V 184 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7638 (tm-30) REVERT: V 186 THR cc_start: 0.8633 (p) cc_final: 0.8402 (t) REVERT: V 197 GLU cc_start: 0.8047 (tp30) cc_final: 0.7765 (tt0) REVERT: V 207 THR cc_start: 0.8387 (p) cc_final: 0.8135 (p) REVERT: V 211 LYS cc_start: 0.8425 (tptt) cc_final: 0.7899 (mttp) REVERT: W 53 ILE cc_start: 0.9263 (mt) cc_final: 0.8937 (tp) REVERT: W 109 ARG cc_start: 0.7601 (mtt180) cc_final: 0.6943 (ptt180) REVERT: W 143 LYS cc_start: 0.8535 (mttt) cc_final: 0.8272 (mttm) REVERT: X 33 GLU cc_start: 0.8301 (mt-10) cc_final: 0.7849 (tm-30) REVERT: X 58 GLN cc_start: 0.7937 (mm-40) cc_final: 0.7518 (mm-40) REVERT: X 83 GLU cc_start: 0.8476 (pt0) cc_final: 0.7876 (pt0) REVERT: X 124 THR cc_start: 0.7811 (p) cc_final: 0.7565 (t) REVERT: X 173 ASP cc_start: 0.7760 (m-30) cc_final: 0.7498 (m-30) REVERT: X 237 GLN cc_start: 0.6913 (mm110) cc_final: 0.6651 (tp40) REVERT: Y 70 ASP cc_start: 0.8076 (t0) cc_final: 0.7808 (t0) REVERT: Y 107 LYS cc_start: 0.8211 (mtmt) cc_final: 0.7884 (mttt) REVERT: Y 175 ARG cc_start: 0.8433 (OUTLIER) cc_final: 0.8174 (mtm-85) REVERT: Y 176 ILE cc_start: 0.8400 (mt) cc_final: 0.8107 (mm) REVERT: Y 192 LYS cc_start: 0.8569 (tttt) cc_final: 0.8136 (ttpt) REVERT: Y 224 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7655 (pt0) REVERT: Y 225 ASN cc_start: 0.7866 (t0) cc_final: 0.7383 (t0) REVERT: Y 226 LEU cc_start: 0.7722 (OUTLIER) cc_final: 0.7356 (mp) REVERT: Z 43 GLU cc_start: 0.8024 (tt0) cc_final: 0.7668 (tp30) REVERT: Z 70 THR cc_start: 0.8760 (OUTLIER) cc_final: 0.8463 (m) REVERT: Z 145 LEU cc_start: 0.7367 (OUTLIER) cc_final: 0.7091 (tp) REVERT: Z 146 VAL cc_start: 0.8459 (t) cc_final: 0.8162 (p) REVERT: Z 150 HIS cc_start: 0.5998 (m-70) cc_final: 0.5721 (m90) REVERT: 0 102 LYS cc_start: 0.8119 (mttt) cc_final: 0.7863 (mmmm) REVERT: 0 106 ASN cc_start: 0.8415 (m-40) cc_final: 0.7976 (m-40) REVERT: 0 112 GLU cc_start: 0.6847 (tp30) cc_final: 0.6632 (tp30) REVERT: 0 113 CYS cc_start: 0.7936 (OUTLIER) cc_final: 0.7714 (p) REVERT: 0 136 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7867 (mm-30) REVERT: 0 144 GLN cc_start: 0.7880 (mt0) cc_final: 0.7181 (tt0) REVERT: 0 159 LEU cc_start: 0.8829 (mt) cc_final: 0.8231 (mt) REVERT: 0 168 GLN cc_start: 0.6424 (tm-30) cc_final: 0.5834 (pp30) REVERT: 0 176 GLU cc_start: 0.8294 (mp0) cc_final: 0.7935 (tm-30) REVERT: 1 15 ASN cc_start: 0.7630 (m-40) cc_final: 0.7369 (m110) REVERT: 1 30 PHE cc_start: 0.7979 (p90) cc_final: 0.7214 (p90) REVERT: 1 52 GLN cc_start: 0.7000 (mt0) cc_final: 0.6761 (mm-40) REVERT: 1 60 LYS cc_start: 0.8680 (mttt) cc_final: 0.8467 (ttpt) REVERT: 2 83 MET cc_start: 0.8356 (mtp) cc_final: 0.8088 (mtp) REVERT: 3 100 ARG cc_start: 0.7877 (mtt180) cc_final: 0.7481 (mmm160) REVERT: 3 101 LYS cc_start: 0.8346 (mmmt) cc_final: 0.7954 (mmtp) REVERT: 3 112 ASP cc_start: 0.7842 (t0) cc_final: 0.7339 (t0) REVERT: 3 185 ASN cc_start: 0.8524 (OUTLIER) cc_final: 0.7781 (t0) REVERT: 4 93 LYS cc_start: 0.7973 (mttt) cc_final: 0.7718 (mttm) REVERT: 5 87 PHE cc_start: 0.8767 (m-80) cc_final: 0.8439 (m-80) REVERT: 5 114 LEU cc_start: 0.8852 (tt) cc_final: 0.8123 (tp) REVERT: 5 223 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.8097 (mmm160) REVERT: 5 232 THR cc_start: 0.7800 (m) cc_final: 0.7584 (p) REVERT: 5 308 GLN cc_start: 0.8221 (OUTLIER) cc_final: 0.7506 (mt0) REVERT: 5 329 TYR cc_start: 0.7416 (m-80) cc_final: 0.6788 (m-80) REVERT: 5 334 LYS cc_start: 0.6694 (pttm) cc_final: 0.6051 (ptpp) REVERT: 5 377 ASP cc_start: 0.7161 (m-30) cc_final: 0.6726 (m-30) REVERT: 5 384 GLN cc_start: 0.7073 (tp-100) cc_final: 0.6755 (tp-100) REVERT: 5 412 ARG cc_start: 0.8113 (mtm-85) cc_final: 0.7837 (mtp85) REVERT: 6 55 ASP cc_start: 0.7278 (t0) cc_final: 0.7041 (t0) REVERT: 6 153 GLU cc_start: 0.7735 (mt-10) cc_final: 0.7445 (mm-30) REVERT: 6 177 TYR cc_start: 0.8238 (m-80) cc_final: 0.7989 (m-80) REVERT: 6 203 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7155 (mm-30) REVERT: 6 311 MET cc_start: 0.6095 (mmm) cc_final: 0.5836 (mmt) REVERT: 6 337 MET cc_start: 0.7923 (ptt) cc_final: 0.6094 (ttt) REVERT: 6 343 GLU cc_start: 0.8725 (tt0) cc_final: 0.8396 (mt-10) REVERT: 6 355 LYS cc_start: 0.8482 (mtmm) cc_final: 0.8250 (mtpp) REVERT: 7 40 LEU cc_start: 0.7168 (mt) cc_final: 0.6819 (tp) REVERT: 7 51 GLU cc_start: 0.8143 (tp30) cc_final: 0.7871 (tp30) REVERT: 7 63 GLU cc_start: 0.8432 (tt0) cc_final: 0.7949 (mt-10) REVERT: 7 74 ASP cc_start: 0.8444 (t70) cc_final: 0.8123 (m-30) REVERT: 7 80 VAL cc_start: 0.8168 (OUTLIER) cc_final: 0.7937 (t) REVERT: 7 124 GLU cc_start: 0.7812 (mt-10) cc_final: 0.7329 (mp0) REVERT: 7 142 TYR cc_start: 0.8423 (t80) cc_final: 0.7834 (t80) REVERT: 7 176 SER cc_start: 0.9133 (t) cc_final: 0.8810 (p) REVERT: 7 180 CYS cc_start: 0.8301 (m) cc_final: 0.7744 (m) REVERT: 7 181 TYR cc_start: 0.7290 (t80) cc_final: 0.6828 (t80) REVERT: 7 205 ASP cc_start: 0.8226 (m-30) cc_final: 0.7621 (t0) REVERT: 7 218 THR cc_start: 0.8398 (p) cc_final: 0.8123 (t) REVERT: 7 219 LEU cc_start: 0.6683 (OUTLIER) cc_final: 0.5676 (mt) REVERT: 7 220 GLU cc_start: 0.7474 (mt-10) cc_final: 0.6884 (mm-30) REVERT: 7 241 GLU cc_start: 0.6839 (mt-10) cc_final: 0.6531 (mt-10) REVERT: 7 243 LYS cc_start: 0.8375 (mmtt) cc_final: 0.8087 (mtmt) REVERT: 7 257 ILE cc_start: 0.7478 (mt) cc_final: 0.7212 (mp) REVERT: 8 128 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7529 (tp30) REVERT: 8 148 GLU cc_start: 0.6929 (tp30) cc_final: 0.6699 (tp30) REVERT: 8 168 LEU cc_start: 0.5414 (mt) cc_final: 0.4997 (tt) REVERT: 8 172 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7175 (tp30) REVERT: 8 173 LYS cc_start: 0.7004 (tttp) cc_final: 0.6594 (tmtt) REVERT: 9 45 THR cc_start: 0.9086 (p) cc_final: 0.8884 (p) REVERT: 9 46 SER cc_start: 0.8825 (t) cc_final: 0.8293 (p) REVERT: 9 76 TYR cc_start: 0.8494 (m-80) cc_final: 0.8246 (m-80) REVERT: 9 134 ASN cc_start: 0.8094 (m-40) cc_final: 0.7834 (m110) REVERT: a 113 SER cc_start: 0.8202 (m) cc_final: 0.7770 (m) REVERT: a 118 THR cc_start: 0.9222 (OUTLIER) cc_final: 0.8884 (p) REVERT: a 134 LYS cc_start: 0.7226 (ttmt) cc_final: 0.6910 (tttm) REVERT: a 140 LYS cc_start: 0.8022 (mptt) cc_final: 0.7809 (tttt) REVERT: b 15 LEU cc_start: 0.8731 (mt) cc_final: 0.8529 (mt) REVERT: b 50 GLU cc_start: 0.8431 (mm-30) cc_final: 0.8179 (mm-30) REVERT: b 72 VAL cc_start: 0.9198 (t) cc_final: 0.8788 (p) REVERT: b 85 ARG cc_start: 0.7977 (OUTLIER) cc_final: 0.7353 (mtp180) REVERT: b 92 LYS cc_start: 0.8739 (mtpp) cc_final: 0.8486 (mtmm) REVERT: b 141 ARG cc_start: 0.7927 (ttm-80) cc_final: 0.7608 (ttm110) REVERT: c 44 GLU cc_start: 0.7099 (OUTLIER) cc_final: 0.6799 (tt0) REVERT: c 99 LYS cc_start: 0.8220 (mttt) cc_final: 0.7924 (ttmt) REVERT: c 154 LYS cc_start: 0.8310 (mttt) cc_final: 0.7714 (tppt) REVERT: c 213 LEU cc_start: 0.7164 (mt) cc_final: 0.6957 (mt) REVERT: c 217 ASP cc_start: 0.7270 (m-30) cc_final: 0.6971 (m-30) REVERT: c 233 LYS cc_start: 0.7630 (pttt) cc_final: 0.7281 (mtmm) REVERT: c 270 TYR cc_start: 0.8139 (m-80) cc_final: 0.7064 (m-80) REVERT: c 278 LYS cc_start: 0.8033 (mttt) cc_final: 0.7656 (mptt) REVERT: d 172 MET cc_start: 0.7622 (ptm) cc_final: 0.6009 (mtt) REVERT: d 190 GLU cc_start: 0.6950 (mt-10) cc_final: 0.6210 (pt0) REVERT: d 207 ASN cc_start: 0.2382 (OUTLIER) cc_final: 0.1980 (p0) REVERT: d 256 TYR cc_start: 0.7357 (m-80) cc_final: 0.7091 (m-80) REVERT: e 96 GLN cc_start: 0.7155 (mt0) cc_final: 0.6917 (pp30) REVERT: e 123 MET cc_start: 0.6312 (tmm) cc_final: 0.5856 (tmm) REVERT: e 126 GLN cc_start: 0.7089 (pt0) cc_final: 0.6443 (pp30) REVERT: e 130 GLN cc_start: 0.6943 (mt0) cc_final: 0.6492 (mm110) REVERT: e 173 LEU cc_start: 0.6516 (tp) cc_final: 0.6168 (tt) REVERT: e 238 LEU cc_start: 0.7942 (OUTLIER) cc_final: 0.7661 (pp) REVERT: e 257 LYS cc_start: 0.2740 (tptt) cc_final: 0.1486 (tmtt) REVERT: e 273 ARG cc_start: 0.7081 (ptt180) cc_final: 0.6769 (tpt170) REVERT: f 99 ASP cc_start: 0.7253 (m-30) cc_final: 0.6521 (t0) REVERT: f 104 GLU cc_start: 0.7315 (mt-10) cc_final: 0.6636 (tm-30) REVERT: f 109 TYR cc_start: 0.7201 (t80) cc_final: 0.6878 (t80) REVERT: f 154 GLU cc_start: 0.8010 (mt-10) cc_final: 0.7528 (mt-10) REVERT: f 166 PHE cc_start: 0.5067 (OUTLIER) cc_final: 0.4736 (t80) REVERT: f 170 PHE cc_start: 0.7866 (t80) cc_final: 0.7549 (t80) REVERT: f 188 GLU cc_start: 0.6688 (mp0) cc_final: 0.5838 (pm20) REVERT: g 81 ASN cc_start: 0.8132 (p0) cc_final: 0.7349 (t0) REVERT: g 114 GLU cc_start: 0.7588 (tt0) cc_final: 0.7004 (mt-10) REVERT: g 126 ASP cc_start: 0.8419 (OUTLIER) cc_final: 0.8139 (m-30) REVERT: h 73 TYR cc_start: 0.5436 (m-80) cc_final: 0.5213 (m-80) REVERT: h 103 HIS cc_start: 0.8351 (m-70) cc_final: 0.7859 (m-70) REVERT: h 140 PHE cc_start: 0.7648 (t80) cc_final: 0.7223 (t80) REVERT: h 156 TRP cc_start: 0.8254 (OUTLIER) cc_final: 0.7722 (m100) REVERT: i 35 ARG cc_start: 0.8387 (OUTLIER) cc_final: 0.7820 (ptm-80) REVERT: i 46 ARG cc_start: 0.7832 (mmt-90) cc_final: 0.7556 (mmt-90) REVERT: i 60 ILE cc_start: 0.7687 (tt) cc_final: 0.7473 (tt) REVERT: j 48 ASP cc_start: 0.8671 (m-30) cc_final: 0.8170 (m-30) REVERT: j 61 LYS cc_start: 0.7403 (OUTLIER) cc_final: 0.7065 (mptt) REVERT: j 85 ASP cc_start: 0.7995 (m-30) cc_final: 0.7473 (m-30) REVERT: k 76 MET cc_start: 0.7942 (mtm) cc_final: 0.7586 (mtm) REVERT: l 125 ASN cc_start: 0.8593 (m-40) cc_final: 0.8034 (m110) REVERT: l 129 HIS cc_start: 0.7311 (t-90) cc_final: 0.7055 (t70) REVERT: m 64 ILE cc_start: 0.8118 (mt) cc_final: 0.7866 (mm) REVERT: o 33 GLN cc_start: 0.8213 (mt0) cc_final: 0.7982 (mt0) REVERT: o 35 MET cc_start: 0.8185 (mmm) cc_final: 0.7749 (tpp) REVERT: o 39 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.8056 (mp) REVERT: o 59 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7744 (pp20) REVERT: o 93 ASP cc_start: 0.7824 (t0) cc_final: 0.7588 (m-30) REVERT: o 100 LYS cc_start: 0.8160 (mmtt) cc_final: 0.7557 (mtpt) REVERT: p 43 TYR cc_start: 0.7950 (m-80) cc_final: 0.7245 (m-80) REVERT: p 70 ASP cc_start: 0.6395 (p0) cc_final: 0.6135 (p0) REVERT: p 96 ASN cc_start: 0.6396 (OUTLIER) cc_final: 0.6065 (t0) REVERT: p 104 HIS cc_start: 0.8111 (t-170) cc_final: 0.7833 (t-90) REVERT: p 117 GLN cc_start: 0.6659 (mm-40) cc_final: 0.6272 (mm-40) REVERT: p 124 LYS cc_start: 0.9054 (OUTLIER) cc_final: 0.8605 (pttm) REVERT: p 129 ARG cc_start: 0.6504 (OUTLIER) cc_final: 0.6002 (ttt180) REVERT: p 140 SER cc_start: 0.8604 (m) cc_final: 0.8376 (t) REVERT: p 186 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7542 (mm-30) REVERT: q 26 ARG cc_start: 0.7986 (OUTLIER) cc_final: 0.7096 (mtp180) REVERT: q 41 ASP cc_start: 0.7503 (t0) cc_final: 0.7299 (t0) REVERT: q 43 GLU cc_start: 0.6076 (OUTLIER) cc_final: 0.4548 (mm-30) REVERT: q 49 ARG cc_start: 0.6988 (mtt180) cc_final: 0.6658 (mtt90) REVERT: q 50 TRP cc_start: 0.7549 (p-90) cc_final: 0.6861 (p-90) REVERT: q 83 ARG cc_start: 0.7311 (ttm-80) cc_final: 0.6998 (ttm110) REVERT: q 88 GLU cc_start: 0.7741 (tt0) cc_final: 0.7294 (tm-30) REVERT: q 114 ARG cc_start: 0.6750 (OUTLIER) cc_final: 0.6501 (ttm170) REVERT: q 115 ARG cc_start: 0.7394 (mtt90) cc_final: 0.7103 (mtm110) REVERT: q 128 MET cc_start: 0.8155 (mmm) cc_final: 0.7549 (mtp) REVERT: r 37 GLU cc_start: 0.6239 (OUTLIER) cc_final: 0.5797 (pm20) REVERT: r 69 GLN cc_start: 0.8414 (mm-40) cc_final: 0.7704 (mp10) REVERT: r 81 TYR cc_start: 0.8802 (p90) cc_final: 0.8066 (p90) REVERT: r 99 MET cc_start: 0.7100 (mmm) cc_final: 0.6889 (mmm) REVERT: r 103 LYS cc_start: 0.8294 (mttt) cc_final: 0.8061 (tttp) REVERT: r 154 TRP cc_start: 0.8778 (m100) cc_final: 0.8492 (m100) REVERT: r 164 LYS cc_start: 0.8381 (mttt) cc_final: 0.8095 (mttp) REVERT: r 183 ASP cc_start: 0.8327 (m-30) cc_final: 0.8032 (p0) REVERT: r 184 ASN cc_start: 0.9090 (m-40) cc_final: 0.8868 (m110) REVERT: s 143 ARG cc_start: 0.7818 (ttt180) cc_final: 0.7436 (ttp-110) REVERT: s 161 ARG cc_start: 0.7524 (ttt180) cc_final: 0.7043 (ptm-80) REVERT: s 165 ARG cc_start: 0.8228 (ttt180) cc_final: 0.7822 (ttm110) REVERT: s 168 GLU cc_start: 0.7636 (tt0) cc_final: 0.7231 (mt-10) REVERT: s 201 ASP cc_start: 0.8445 (m-30) cc_final: 0.7948 (m-30) REVERT: s 227 ASP cc_start: 0.6947 (t70) cc_final: 0.6663 (t70) REVERT: s 264 ILE cc_start: 0.7305 (OUTLIER) cc_final: 0.7048 (tp) REVERT: s 265 LYS cc_start: 0.7998 (mttt) cc_final: 0.7557 (mmmt) REVERT: s 352 THR cc_start: 0.8966 (p) cc_final: 0.8710 (t) REVERT: s 396 THR cc_start: 0.8864 (p) cc_final: 0.7924 (t) REVERT: s 403 GLU cc_start: 0.8990 (tp30) cc_final: 0.8614 (tp30) REVERT: s 404 THR cc_start: 0.7931 (OUTLIER) cc_final: 0.7211 (p) REVERT: AB 86 ASP cc_start: 0.8910 (m-30) cc_final: 0.8624 (m-30) REVERT: AB 117 ASP cc_start: 0.8391 (t0) cc_final: 0.8156 (t0) REVERT: AB 168 THR cc_start: 0.8678 (p) cc_final: 0.8451 (t) REVERT: AB 169 ARG cc_start: 0.8278 (mpt-90) cc_final: 0.7989 (mmt-90) REVERT: AB 204 GLU cc_start: 0.7884 (tt0) cc_final: 0.7665 (tt0) REVERT: AB 249 TYR cc_start: 0.8133 (m-80) cc_final: 0.7867 (m-80) REVERT: AC 64 HIS cc_start: 0.8337 (m-70) cc_final: 0.8014 (m-70) REVERT: AC 111 LYS cc_start: 0.6466 (mttt) cc_final: 0.6117 (mttm) REVERT: AC 167 LEU cc_start: 0.6416 (OUTLIER) cc_final: 0.6167 (tp) REVERT: AD 127 ASN cc_start: 0.6644 (t0) cc_final: 0.6336 (t0) REVERT: AD 177 GLU cc_start: 0.7536 (mt-10) cc_final: 0.7175 (mm-30) REVERT: AD 190 GLU cc_start: 0.7469 (pt0) cc_final: 0.7145 (mm-30) REVERT: AD 194 SER cc_start: 0.8732 (m) cc_final: 0.8347 (p) REVERT: AD 219 ASP cc_start: 0.7050 (t70) cc_final: 0.6649 (m-30) REVERT: AD 231 MET cc_start: 0.7160 (mmm) cc_final: 0.6722 (mmm) REVERT: AD 265 MET cc_start: 0.7451 (mmm) cc_final: 0.7117 (mmm) REVERT: AD 331 ASP cc_start: 0.8748 (OUTLIER) cc_final: 0.8307 (p0) REVERT: AD 333 TYR cc_start: 0.7966 (t80) cc_final: 0.7558 (t80) REVERT: AD 342 MET cc_start: 0.7711 (mmm) cc_final: 0.7302 (tpp) REVERT: AD 354 SER cc_start: 0.8693 (m) cc_final: 0.8314 (p) REVERT: AD 394 ASP cc_start: 0.8003 (m-30) cc_final: 0.7589 (t0) REVERT: AD 398 GLU cc_start: 0.7128 (pt0) cc_final: 0.6473 (mp0) REVERT: AD 405 LYS cc_start: 0.8412 (mttt) cc_final: 0.8171 (ptmt) REVERT: AE 5 GLU cc_start: 0.7835 (mt-10) cc_final: 0.7262 (tt0) REVERT: AE 11 LYS cc_start: 0.5173 (OUTLIER) cc_final: 0.4810 (mttm) REVERT: AE 30 MET cc_start: 0.8414 (mmm) cc_final: 0.8138 (mmm) REVERT: AE 40 GLU cc_start: 0.8114 (mt-10) cc_final: 0.7305 (mm-30) REVERT: AF 63 LYS cc_start: 0.5990 (mptt) cc_final: 0.5471 (pttp) REVERT: AF 67 GLU cc_start: 0.7521 (tt0) cc_final: 0.7208 (mt-10) REVERT: AF 70 LYS cc_start: 0.8052 (mttt) cc_final: 0.7181 (tptt) REVERT: AF 95 THR cc_start: 0.8744 (m) cc_final: 0.8414 (p) REVERT: AF 123 PHE cc_start: 0.7354 (m-80) cc_final: 0.6845 (m-80) REVERT: AF 155 MET cc_start: 0.8194 (mpt) cc_final: 0.7540 (mpp) REVERT: AF 185 LYS cc_start: 0.7554 (tttt) cc_final: 0.7251 (ttpp) REVERT: AF 187 MET cc_start: 0.8607 (tpp) cc_final: 0.8233 (mmm) REVERT: AF 194 LYS cc_start: 0.7405 (mttt) cc_final: 0.7162 (tptt) REVERT: AF 201 MET cc_start: 0.6752 (OUTLIER) cc_final: 0.6356 (tpt) REVERT: AF 205 LEU cc_start: 0.7619 (OUTLIER) cc_final: 0.6848 (mm) REVERT: AG 119 LYS cc_start: 0.8820 (mttt) cc_final: 0.8541 (mtmm) REVERT: AG 122 ARG cc_start: 0.7956 (mtt-85) cc_final: 0.7700 (mpp80) REVERT: AG 125 MET cc_start: 0.7412 (pp-130) cc_final: 0.6944 (ppp) REVERT: AG 164 ASP cc_start: 0.8104 (m-30) cc_final: 0.7832 (m-30) REVERT: AG 211 GLU cc_start: 0.6636 (OUTLIER) cc_final: 0.6197 (mt-10) REVERT: AG 239 GLU cc_start: 0.8445 (mt-10) cc_final: 0.8062 (tm-30) REVERT: AG 242 GLN cc_start: 0.7390 (tp-100) cc_final: 0.6636 (mp10) REVERT: AG 248 VAL cc_start: 0.4145 (OUTLIER) cc_final: 0.3833 (p) REVERT: AG 253 LYS cc_start: 0.6635 (mttt) cc_final: 0.6154 (mmtp) REVERT: AG 275 LYS cc_start: 0.7528 (mttt) cc_final: 0.7224 (mtpp) REVERT: AG 292 ARG cc_start: 0.7344 (ptp-170) cc_final: 0.6953 (ptp90) REVERT: AG 315 PHE cc_start: 0.7467 (t80) cc_final: 0.7113 (t80) REVERT: AG 384 GLN cc_start: 0.7718 (mt0) cc_final: 0.7353 (mp10) REVERT: AH 101 GLU cc_start: 0.5772 (tp30) cc_final: 0.4827 (tp30) REVERT: AH 144 GLU cc_start: 0.8185 (pt0) cc_final: 0.7883 (pt0) REVERT: AH 148 LEU cc_start: 0.6591 (OUTLIER) cc_final: 0.5835 (pp) REVERT: AH 157 LEU cc_start: 0.7025 (tt) cc_final: 0.6504 (mt) REVERT: AH 166 GLU cc_start: 0.7473 (pm20) cc_final: 0.6531 (pm20) REVERT: AH 170 MET cc_start: 0.4728 (tmm) cc_final: 0.4448 (tmm) REVERT: AH 178 GLU cc_start: 0.6371 (mt-10) cc_final: 0.4927 (mm-30) REVERT: AI 74 ARG cc_start: 0.7309 (mpt90) cc_final: 0.7037 (mmt-90) REVERT: AI 82 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7466 (tp30) REVERT: AI 112 CYS cc_start: 0.8137 (m) cc_final: 0.7612 (m) REVERT: AI 159 LEU cc_start: 0.7583 (OUTLIER) cc_final: 0.7158 (pt) REVERT: AI 171 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7302 (tp30) REVERT: AJ 59 LYS cc_start: 0.6968 (ttmt) cc_final: 0.6746 (ttmt) REVERT: AJ 68 ARG cc_start: 0.7568 (mtt180) cc_final: 0.7195 (mtp180) REVERT: AJ 107 ILE cc_start: 0.8085 (mt) cc_final: 0.7847 (mt) REVERT: AK 63 LEU cc_start: 0.5298 (OUTLIER) cc_final: 0.4934 (tt) REVERT: AK 93 MET cc_start: 0.8533 (mmm) cc_final: 0.8296 (mmt) REVERT: AK 114 LEU cc_start: 0.8196 (OUTLIER) cc_final: 0.7969 (mm) REVERT: AK 117 HIS cc_start: 0.8193 (m-70) cc_final: 0.7889 (m-70) REVERT: AL 97 MET cc_start: 0.8512 (OUTLIER) cc_final: 0.7874 (mmm) REVERT: AL 102 GLU cc_start: 0.7359 (mm-30) cc_final: 0.6975 (mm-30) REVERT: AL 103 MET cc_start: 0.7753 (ttt) cc_final: 0.7551 (tmm) REVERT: AL 104 LEU cc_start: 0.7609 (OUTLIER) cc_final: 0.7357 (mp) REVERT: AL 109 GLU cc_start: 0.8250 (OUTLIER) cc_final: 0.8048 (pp20) REVERT: AL 123 ARG cc_start: 0.7929 (tpp-160) cc_final: 0.7167 (ttm110) REVERT: AL 141 GLU cc_start: 0.8466 (tt0) cc_final: 0.7879 (mt-10) REVERT: AL 158 MET cc_start: 0.7387 (mtm) cc_final: 0.7106 (mtm) REVERT: AL 161 ASP cc_start: 0.8627 (m-30) cc_final: 0.8229 (t0) REVERT: AL 198 ARG cc_start: 0.8229 (OUTLIER) cc_final: 0.8006 (ptm160) REVERT: AL 223 ARG cc_start: 0.6507 (tpp80) cc_final: 0.6117 (ttp80) REVERT: AM 33 ARG cc_start: 0.7400 (OUTLIER) cc_final: 0.7184 (mtm-85) REVERT: AM 35 VAL cc_start: 0.8592 (OUTLIER) cc_final: 0.8203 (m) REVERT: AM 49 GLU cc_start: 0.8230 (tt0) cc_final: 0.7915 (tm-30) REVERT: AM 50 GLN cc_start: 0.8589 (OUTLIER) cc_final: 0.7756 (tt0) REVERT: AM 63 GLU cc_start: 0.8066 (mm-30) cc_final: 0.7804 (mt-10) REVERT: AM 69 ASN cc_start: 0.7876 (p0) cc_final: 0.6763 (p0) REVERT: AM 74 ARG cc_start: 0.7439 (OUTLIER) cc_final: 0.7106 (mtp-110) REVERT: AM 90 LEU cc_start: 0.8847 (tp) cc_final: 0.8618 (tp) REVERT: AM 106 ASN cc_start: 0.6991 (m110) cc_final: 0.6592 (m110) REVERT: AN 23 GLN cc_start: 0.8097 (mm-40) cc_final: 0.7577 (mm-40) REVERT: AN 34 VAL cc_start: 0.7873 (t) cc_final: 0.7347 (m) REVERT: AN 69 LEU cc_start: 0.8181 (mt) cc_final: 0.7931 (mt) REVERT: AN 98 LYS cc_start: 0.8175 (mttm) cc_final: 0.7803 (mttp) REVERT: AN 107 GLU cc_start: 0.8232 (tp30) cc_final: 0.7097 (mp0) REVERT: AO 89 ARG cc_start: 0.8129 (ptt-90) cc_final: 0.7844 (ptp90) REVERT: AO 91 ARG cc_start: 0.7247 (OUTLIER) cc_final: 0.7016 (ptp90) REVERT: AO 114 HIS cc_start: 0.7569 (m-70) cc_final: 0.7002 (m-70) REVERT: AO 124 GLU cc_start: 0.8269 (mt-10) cc_final: 0.7638 (tm-30) REVERT: AO 136 TYR cc_start: 0.8527 (p90) cc_final: 0.8291 (p90) REVERT: AO 149 ARG cc_start: 0.8373 (mtt180) cc_final: 0.8170 (mtt180) REVERT: AO 155 GLN cc_start: 0.8240 (tt0) cc_final: 0.7564 (tm-30) REVERT: AO 171 GLU cc_start: 0.8265 (mp0) cc_final: 0.7680 (mp0) REVERT: AO 227 GLU cc_start: 0.5453 (OUTLIER) cc_final: 0.4528 (tt0) REVERT: AP 66 ILE cc_start: 0.8766 (pt) cc_final: 0.8470 (pt) REVERT: AP 78 GLN cc_start: 0.8059 (OUTLIER) cc_final: 0.7680 (tt0) REVERT: AP 85 SER cc_start: 0.9386 (t) cc_final: 0.8949 (m) REVERT: AP 96 ILE cc_start: 0.8552 (mt) cc_final: 0.8350 (mm) REVERT: AP 99 LEU cc_start: 0.8099 (mt) cc_final: 0.7732 (mt) REVERT: AQ 60 CYS cc_start: 0.8703 (t) cc_final: 0.8423 (m) REVERT: AQ 85 GLN cc_start: 0.8121 (tp40) cc_final: 0.7838 (tp40) REVERT: AR 78 ILE cc_start: 0.6134 (tt) cc_final: 0.5763 (tt) REVERT: AR 81 LYS cc_start: 0.8576 (mttt) cc_final: 0.8037 (mttp) REVERT: AR 97 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7469 (mt-10) REVERT: AR 113 GLU cc_start: 0.8465 (mt-10) cc_final: 0.7835 (tm-30) REVERT: AR 183 LYS cc_start: 0.7087 (OUTLIER) cc_final: 0.6633 (mttm) REVERT: AR 200 GLU cc_start: 0.7724 (mm-30) cc_final: 0.7470 (tp30) REVERT: AR 212 GLU cc_start: 0.7455 (mm-30) cc_final: 0.7022 (mp0) REVERT: AR 239 SER cc_start: 0.8175 (t) cc_final: 0.7566 (p) REVERT: AR 256 ARG cc_start: 0.7865 (mtm180) cc_final: 0.7395 (ptm160) REVERT: AR 259 TYR cc_start: 0.4642 (OUTLIER) cc_final: 0.4304 (m-10) REVERT: AR 279 LYS cc_start: 0.7309 (pptt) cc_final: 0.6980 (tptt) REVERT: AR 302 GLN cc_start: 0.7380 (tm-30) cc_final: 0.7158 (tm-30) REVERT: AR 303 LEU cc_start: 0.8173 (mt) cc_final: 0.7932 (mt) REVERT: AS 17 ARG cc_start: 0.7701 (ttp80) cc_final: 0.7419 (ptm-80) REVERT: AS 38 PHE cc_start: 0.7888 (m-80) cc_final: 0.7507 (m-10) REVERT: AS 46 PHE cc_start: 0.8470 (t80) cc_final: 0.8128 (t80) REVERT: AS 48 ARG cc_start: 0.7868 (mtt180) cc_final: 0.7533 (ttp-110) REVERT: AS 61 GLN cc_start: 0.8138 (OUTLIER) cc_final: 0.7794 (tm-30) REVERT: AS 97 GLN cc_start: 0.8459 (tp40) cc_final: 0.8251 (tp-100) REVERT: AS 103 TYR cc_start: 0.7734 (t80) cc_final: 0.7321 (t80) REVERT: AS 108 LYS cc_start: 0.5645 (OUTLIER) cc_final: 0.5353 (mmtm) REVERT: AS 118 PHE cc_start: 0.7432 (t80) cc_final: 0.6695 (t80) REVERT: AT 46 LYS cc_start: 0.7773 (mmtt) cc_final: 0.7562 (mttt) REVERT: AT 66 MET cc_start: 0.8679 (OUTLIER) cc_final: 0.8133 (mmm) REVERT: AT 70 MET cc_start: 0.8225 (mmt) cc_final: 0.7900 (mmt) REVERT: AT 76 LEU cc_start: 0.8540 (mt) cc_final: 0.8296 (mp) REVERT: AT 92 THR cc_start: 0.7800 (m) cc_final: 0.7498 (p) REVERT: AT 103 ARG cc_start: 0.7793 (tmm-80) cc_final: 0.7526 (mtp-110) REVERT: AT 114 ARG cc_start: 0.8921 (OUTLIER) cc_final: 0.8467 (mmm160) REVERT: AT 116 GLU cc_start: 0.8930 (mt-10) cc_final: 0.8527 (mt-10) REVERT: AU 58 GLU cc_start: 0.7749 (tp30) cc_final: 0.7348 (tp30) REVERT: AU 83 HIS cc_start: 0.8547 (t-90) cc_final: 0.8295 (m-70) REVERT: AU 94 LYS cc_start: 0.7868 (pttp) cc_final: 0.6803 (mptt) REVERT: AU 129 ARG cc_start: 0.6924 (ptp-170) cc_final: 0.6713 (ptt180) REVERT: AU 169 THR cc_start: 0.7754 (t) cc_final: 0.7396 (p) REVERT: AU 182 ASP cc_start: 0.7998 (m-30) cc_final: 0.7617 (m-30) REVERT: AU 184 ARG cc_start: 0.7505 (ttm170) cc_final: 0.7171 (mtt90) REVERT: AV 58 ASP cc_start: 0.7174 (t70) cc_final: 0.6820 (t0) REVERT: AV 90 TYR cc_start: 0.3416 (OUTLIER) cc_final: 0.2243 (t80) REVERT: AV 106 ASN cc_start: 0.6762 (OUTLIER) cc_final: 0.6515 (p0) REVERT: AV 124 LYS cc_start: 0.4967 (mtpt) cc_final: 0.4346 (mtmm) REVERT: AV 144 PHE cc_start: 0.6013 (m-10) cc_final: 0.5420 (m-10) REVERT: AV 155 GLU cc_start: 0.4976 (mm-30) cc_final: 0.4730 (pt0) REVERT: AV 169 MET cc_start: 0.7708 (tpp) cc_final: 0.7388 (tpp) REVERT: AV 214 LYS cc_start: 0.3354 (mmtt) cc_final: 0.3151 (mtmm) REVERT: AV 215 GLN cc_start: 0.5745 (OUTLIER) cc_final: 0.3672 (tt0) REVERT: AV 217 ASN cc_start: 0.3027 (OUTLIER) cc_final: 0.2367 (p0) REVERT: AV 280 LEU cc_start: 0.8349 (tm) cc_final: 0.8045 (mp) REVERT: AV 324 GLN cc_start: 0.6720 (tt0) cc_final: 0.5924 (mm-40) REVERT: AV 333 ARG cc_start: 0.6537 (mtm180) cc_final: 0.6122 (ttm-80) REVERT: AV 376 GLU cc_start: 0.7183 (OUTLIER) cc_final: 0.6223 (pt0) REVERT: AV 380 GLN cc_start: 0.6846 (mm110) cc_final: 0.6417 (pt0) REVERT: AW 92 MET cc_start: 0.8663 (ptm) cc_final: 0.8230 (ptm) REVERT: AW 103 ARG cc_start: 0.5631 (OUTLIER) cc_final: 0.5221 (ptt180) REVERT: AW 112 LEU cc_start: 0.7276 (mp) cc_final: 0.6913 (mp) REVERT: AW 114 ILE cc_start: 0.8315 (mt) cc_final: 0.8110 (mp) REVERT: AW 166 ASN cc_start: 0.8102 (t0) cc_final: 0.7710 (t0) REVERT: AW 170 LEU cc_start: 0.8085 (mm) cc_final: 0.7871 (mm) REVERT: AX 76 GLU cc_start: 0.7696 (tm-30) cc_final: 0.7006 (pt0) REVERT: AX 79 PHE cc_start: 0.5516 (OUTLIER) cc_final: 0.4950 (p90) REVERT: AX 114 ASN cc_start: 0.6414 (m110) cc_final: 0.5240 (p0) REVERT: AX 178 PHE cc_start: 0.4587 (p90) cc_final: 0.3340 (m-80) REVERT: AX 234 ARG cc_start: 0.3561 (mpt180) cc_final: 0.3028 (tpp80) REVERT: AX 321 LYS cc_start: 0.5877 (mttm) cc_final: 0.5665 (tppt) REVERT: AX 326 GLN cc_start: 0.8463 (tt0) cc_final: 0.7872 (mm-40) REVERT: AX 334 PHE cc_start: 0.6419 (t80) cc_final: 0.6114 (t80) REVERT: AX 341 ILE cc_start: 0.5589 (OUTLIER) cc_final: 0.5207 (pp) REVERT: AX 357 ILE cc_start: 0.7614 (OUTLIER) cc_final: 0.7272 (pt) REVERT: AX 377 LYS cc_start: 0.6839 (mttt) cc_final: 0.6541 (tmtt) REVERT: AY 303 GLN cc_start: 0.8411 (tt0) cc_final: 0.7738 (mm-40) REVERT: AY 327 GLU cc_start: 0.6807 (mp0) cc_final: 0.6083 (mp0) REVERT: AY 351 MET cc_start: 0.5902 (mmm) cc_final: 0.5655 (mmm) REVERT: AY 376 PHE cc_start: 0.5622 (OUTLIER) cc_final: 0.5223 (t80) REVERT: AY 377 ARG cc_start: 0.3641 (mpt180) cc_final: 0.3421 (mmt180) REVERT: AY 380 PHE cc_start: 0.6535 (m-10) cc_final: 0.6062 (m-10) REVERT: AZ 60 GLU cc_start: 0.7667 (mm-30) cc_final: 0.7006 (mp0) REVERT: AZ 72 ARG cc_start: 0.6062 (ttp-170) cc_final: 0.5789 (mtp180) REVERT: A0 107 GLN cc_start: 0.7400 (OUTLIER) cc_final: 0.6470 (mp10) REVERT: A0 132 GLU cc_start: 0.7500 (tm-30) cc_final: 0.6477 (mt-10) REVERT: A0 169 LEU cc_start: 0.7696 (tt) cc_final: 0.6939 (mp) REVERT: A1 59 LYS cc_start: 0.6217 (pttt) cc_final: 0.5989 (ptpp) REVERT: A1 111 PHE cc_start: 0.6767 (m-10) cc_final: 0.6403 (m-10) REVERT: A1 132 GLU cc_start: 0.6434 (mt-10) cc_final: 0.6005 (mm-30) REVERT: A1 183 ASP cc_start: 0.6053 (p0) cc_final: 0.5601 (p0) REVERT: A1 191 ILE cc_start: 0.8158 (tt) cc_final: 0.7948 (pt) REVERT: A1 203 ASP cc_start: 0.7801 (m-30) cc_final: 0.6841 (p0) REVERT: A1 239 TRP cc_start: 0.5625 (p90) cc_final: 0.5055 (p90) REVERT: A1 249 GLU cc_start: 0.6239 (OUTLIER) cc_final: 0.5701 (pt0) REVERT: A1 260 ARG cc_start: 0.7709 (mmt180) cc_final: 0.7377 (mtm110) REVERT: A2 7 ARG cc_start: 0.8234 (ttm170) cc_final: 0.7646 (ttp-170) REVERT: A2 12 ARG cc_start: 0.8015 (OUTLIER) cc_final: 0.7282 (mmt-90) REVERT: A2 24 ASN cc_start: 0.8713 (OUTLIER) cc_final: 0.8289 (p0) REVERT: A2 25 LYS cc_start: 0.8580 (mttt) cc_final: 0.7970 (mmmt) REVERT: A2 36 ARG cc_start: 0.8109 (ptt90) cc_final: 0.7168 (tpt90) REVERT: A2 48 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7690 (tt0) REVERT: A2 85 LYS cc_start: 0.6570 (mmmm) cc_final: 0.6317 (mmpt) REVERT: A2 116 TYR cc_start: 0.7896 (p90) cc_final: 0.6989 (p90) REVERT: A3 132 LYS cc_start: 0.7881 (mttt) cc_final: 0.7637 (mtpp) REVERT: A3 163 ARG cc_start: 0.7765 (mtt180) cc_final: 0.7397 (mmt-90) REVERT: A3 177 TRP cc_start: 0.6446 (m-10) cc_final: 0.6025 (m-10) REVERT: A4 74 LEU cc_start: 0.7331 (mt) cc_final: 0.7032 (mp) REVERT: A4 102 GLU cc_start: 0.8296 (mm-30) cc_final: 0.7790 (tp30) REVERT: A4 110 LYS cc_start: 0.7544 (tttt) cc_final: 0.7272 (ttpt) REVERT: A4 420 MET cc_start: 0.6803 (OUTLIER) cc_final: 0.6155 (mmm) REVERT: A4 457 TYR cc_start: 0.6752 (t80) cc_final: 0.6206 (t80) REVERT: A4 477 TRP cc_start: 0.5689 (m100) cc_final: 0.5284 (m100) REVERT: A4 529 GLU cc_start: 0.6493 (mt-10) cc_final: 0.6239 (tp30) REVERT: A4 532 LEU cc_start: 0.6630 (mt) cc_final: 0.6332 (mt) REVERT: A4 533 MET cc_start: 0.5461 (mtt) cc_final: 0.5199 (mtt) outliers start: 722 outliers final: 328 residues processed: 3693 average time/residue: 1.4519 time to fit residues: 9317.1335 Evaluate side-chains 3151 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 428 poor density : 2723 time to evaluate : 10.027 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 74 ILE Chi-restraints excluded: chain D residue 82 SER Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 157 MET Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 205 GLN Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 100 ILE Chi-restraints excluded: chain E residue 121 LEU Chi-restraints excluded: chain E residue 134 SER Chi-restraints excluded: chain E residue 153 SER Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 304 LEU Chi-restraints excluded: chain E residue 318 THR Chi-restraints excluded: chain E residue 336 ASN Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 141 ILE Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 167 MET Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 292 ASP Chi-restraints excluded: chain H residue 62 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 91 LYS Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 95 MET Chi-restraints excluded: chain I residue 96 ILE Chi-restraints excluded: chain I residue 98 VAL Chi-restraints excluded: chain I residue 121 ILE Chi-restraints excluded: chain I residue 154 LEU Chi-restraints excluded: chain I residue 168 LEU Chi-restraints excluded: chain I residue 191 PHE Chi-restraints excluded: chain J residue 30 MET Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 84 GLN Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain K residue 13 THR Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 97 LEU Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 111 ASN Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 125 THR Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain M residue 43 ARG Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 105 ILE Chi-restraints excluded: chain M residue 132 LEU Chi-restraints excluded: chain M residue 154 ILE Chi-restraints excluded: chain M residue 157 GLN Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 203 ARG Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 243 ILE Chi-restraints excluded: chain M residue 267 PHE Chi-restraints excluded: chain M residue 273 TRP Chi-restraints excluded: chain N residue 53 ILE Chi-restraints excluded: chain N residue 59 VAL Chi-restraints excluded: chain N residue 121 ILE Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 166 ARG Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 181 HIS Chi-restraints excluded: chain N residue 192 ARG Chi-restraints excluded: chain N residue 199 ARG Chi-restraints excluded: chain N residue 214 THR Chi-restraints excluded: chain N residue 220 THR Chi-restraints excluded: chain O residue 26 ILE Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 60 ILE Chi-restraints excluded: chain O residue 104 TYR Chi-restraints excluded: chain O residue 110 ILE Chi-restraints excluded: chain O residue 130 LEU Chi-restraints excluded: chain P residue 50 ARG Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain P residue 97 ASN Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain P residue 162 SER Chi-restraints excluded: chain Q residue 79 GLU Chi-restraints excluded: chain Q residue 148 THR Chi-restraints excluded: chain Q residue 181 LYS Chi-restraints excluded: chain Q residue 194 LEU Chi-restraints excluded: chain S residue 64 VAL Chi-restraints excluded: chain S residue 131 GLU Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 153 LEU Chi-restraints excluded: chain S residue 166 SER Chi-restraints excluded: chain T residue 48 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 146 THR Chi-restraints excluded: chain T residue 168 GLU Chi-restraints excluded: chain T residue 211 THR Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 204 ILE Chi-restraints excluded: chain W residue 70 GLN Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain W residue 88 CYS Chi-restraints excluded: chain X residue 64 ASP Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 75 SER Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain X residue 207 THR Chi-restraints excluded: chain Y residue 87 CYS Chi-restraints excluded: chain Y residue 175 ARG Chi-restraints excluded: chain Y residue 226 LEU Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 135 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain Z residue 145 LEU Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 113 CYS Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 1 residue 50 VAL Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 3 residue 98 SER Chi-restraints excluded: chain 3 residue 185 ASN Chi-restraints excluded: chain 4 residue 82 VAL Chi-restraints excluded: chain 5 residue 67 VAL Chi-restraints excluded: chain 5 residue 94 HIS Chi-restraints excluded: chain 5 residue 106 ILE Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 180 ILE Chi-restraints excluded: chain 5 residue 187 LEU Chi-restraints excluded: chain 5 residue 208 THR Chi-restraints excluded: chain 5 residue 212 THR Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 223 ARG Chi-restraints excluded: chain 5 residue 251 HIS Chi-restraints excluded: chain 5 residue 256 PHE Chi-restraints excluded: chain 5 residue 308 GLN Chi-restraints excluded: chain 5 residue 345 VAL Chi-restraints excluded: chain 5 residue 371 LYS Chi-restraints excluded: chain 5 residue 373 LEU Chi-restraints excluded: chain 5 residue 381 LEU Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 151 LEU Chi-restraints excluded: chain 6 residue 245 VAL Chi-restraints excluded: chain 6 residue 334 LEU Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 67 VAL Chi-restraints excluded: chain 7 residue 73 THR Chi-restraints excluded: chain 7 residue 80 VAL Chi-restraints excluded: chain 7 residue 103 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 143 TRP Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 7 residue 184 VAL Chi-restraints excluded: chain 7 residue 219 LEU Chi-restraints excluded: chain 7 residue 259 ASP Chi-restraints excluded: chain 7 residue 263 VAL Chi-restraints excluded: chain 7 residue 275 CYS Chi-restraints excluded: chain 8 residue 107 THR Chi-restraints excluded: chain 8 residue 147 LEU Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain a residue 118 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 71 CYS Chi-restraints excluded: chain b residue 85 ARG Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 65 ASN Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 88 LEU Chi-restraints excluded: chain c residue 203 LEU Chi-restraints excluded: chain c residue 220 ILE Chi-restraints excluded: chain c residue 235 ILE Chi-restraints excluded: chain c residue 255 SER Chi-restraints excluded: chain c residue 261 SER Chi-restraints excluded: chain c residue 269 LEU Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 280 LEU Chi-restraints excluded: chain c residue 283 GLU Chi-restraints excluded: chain c residue 310 ASN Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 207 ASN Chi-restraints excluded: chain d residue 218 THR Chi-restraints excluded: chain d residue 231 LEU Chi-restraints excluded: chain d residue 232 MET Chi-restraints excluded: chain e residue 55 ARG Chi-restraints excluded: chain e residue 116 LEU Chi-restraints excluded: chain e residue 137 ILE Chi-restraints excluded: chain e residue 238 LEU Chi-restraints excluded: chain f residue 95 LEU Chi-restraints excluded: chain f residue 127 MET Chi-restraints excluded: chain f residue 166 PHE Chi-restraints excluded: chain g residue 41 SER Chi-restraints excluded: chain g residue 107 MET Chi-restraints excluded: chain g residue 126 ASP Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 35 ARG Chi-restraints excluded: chain i residue 36 LEU Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 63 LEU Chi-restraints excluded: chain i residue 65 ASN Chi-restraints excluded: chain i residue 105 ASP Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 61 LYS Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 27 VAL Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 42 GLU Chi-restraints excluded: chain o residue 50 SER Chi-restraints excluded: chain o residue 59 GLU Chi-restraints excluded: chain o residue 74 ILE Chi-restraints excluded: chain p residue 44 SER Chi-restraints excluded: chain p residue 96 ASN Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 129 ARG Chi-restraints excluded: chain p residue 160 GLU Chi-restraints excluded: chain q residue 26 ARG Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 47 THR Chi-restraints excluded: chain q residue 102 SER Chi-restraints excluded: chain q residue 114 ARG Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 37 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 53 ILE Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 108 CYS Chi-restraints excluded: chain r residue 165 LYS Chi-restraints excluded: chain s residue 66 TRP Chi-restraints excluded: chain s residue 204 CYS Chi-restraints excluded: chain s residue 243 ILE Chi-restraints excluded: chain s residue 256 SER Chi-restraints excluded: chain s residue 264 ILE Chi-restraints excluded: chain s residue 318 ASP Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 415 ASP Chi-restraints excluded: chain AB residue 75 VAL Chi-restraints excluded: chain AB residue 109 SER Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AC residue 167 LEU Chi-restraints excluded: chain AD residue 106 THR Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 156 THR Chi-restraints excluded: chain AD residue 159 GLN Chi-restraints excluded: chain AD residue 161 SER Chi-restraints excluded: chain AD residue 196 ASN Chi-restraints excluded: chain AD residue 217 ASP Chi-restraints excluded: chain AD residue 230 THR Chi-restraints excluded: chain AD residue 241 ILE Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 331 ASP Chi-restraints excluded: chain AD residue 413 THR Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 26 ILE Chi-restraints excluded: chain AE residue 95 LYS Chi-restraints excluded: chain AE residue 105 CYS Chi-restraints excluded: chain AF residue 74 ILE Chi-restraints excluded: chain AF residue 92 SER Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 201 MET Chi-restraints excluded: chain AF residue 205 LEU Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 211 GLU Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 301 GLN Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 97 LEU Chi-restraints excluded: chain AH residue 106 ILE Chi-restraints excluded: chain AH residue 120 LEU Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 160 ILE Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 149 VAL Chi-restraints excluded: chain AI residue 159 LEU Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AJ residue 49 LEU Chi-restraints excluded: chain AK residue 63 LEU Chi-restraints excluded: chain AK residue 82 SER Chi-restraints excluded: chain AK residue 110 VAL Chi-restraints excluded: chain AK residue 114 LEU Chi-restraints excluded: chain AK residue 128 TRP Chi-restraints excluded: chain AL residue 85 VAL Chi-restraints excluded: chain AL residue 97 MET Chi-restraints excluded: chain AL residue 104 LEU Chi-restraints excluded: chain AL residue 109 GLU Chi-restraints excluded: chain AL residue 181 ILE Chi-restraints excluded: chain AL residue 198 ARG Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AM residue 21 LEU Chi-restraints excluded: chain AM residue 33 ARG Chi-restraints excluded: chain AM residue 34 ILE Chi-restraints excluded: chain AM residue 35 VAL Chi-restraints excluded: chain AM residue 50 GLN Chi-restraints excluded: chain AM residue 53 SER Chi-restraints excluded: chain AM residue 74 ARG Chi-restraints excluded: chain AM residue 99 LEU Chi-restraints excluded: chain AN residue 31 THR Chi-restraints excluded: chain AN residue 65 LEU Chi-restraints excluded: chain AN residue 77 VAL Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AN residue 91 VAL Chi-restraints excluded: chain AN residue 95 VAL Chi-restraints excluded: chain AO residue 80 ASN Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 91 ARG Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 163 LEU Chi-restraints excluded: chain AO residue 199 TRP Chi-restraints excluded: chain AO residue 227 GLU Chi-restraints excluded: chain AP residue 78 GLN Chi-restraints excluded: chain AP residue 103 LYS Chi-restraints excluded: chain AP residue 130 LEU Chi-restraints excluded: chain AP residue 137 ASN Chi-restraints excluded: chain AP residue 140 TYR Chi-restraints excluded: chain AR residue 136 VAL Chi-restraints excluded: chain AR residue 159 THR Chi-restraints excluded: chain AR residue 165 ILE Chi-restraints excluded: chain AR residue 171 PHE Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 225 VAL Chi-restraints excluded: chain AR residue 230 LEU Chi-restraints excluded: chain AR residue 240 THR Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 259 TYR Chi-restraints excluded: chain AR residue 266 ARG Chi-restraints excluded: chain AR residue 294 ILE Chi-restraints excluded: chain AR residue 307 LEU Chi-restraints excluded: chain AS residue 16 THR Chi-restraints excluded: chain AS residue 25 LEU Chi-restraints excluded: chain AS residue 61 GLN Chi-restraints excluded: chain AS residue 66 HIS Chi-restraints excluded: chain AS residue 108 LYS Chi-restraints excluded: chain AS residue 121 THR Chi-restraints excluded: chain AT residue 21 VAL Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 66 MET Chi-restraints excluded: chain AT residue 114 ARG Chi-restraints excluded: chain AU residue 29 THR Chi-restraints excluded: chain AU residue 34 LEU Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 138 GLU Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AU residue 168 ILE Chi-restraints excluded: chain AV residue 77 ASP Chi-restraints excluded: chain AV residue 90 TYR Chi-restraints excluded: chain AV residue 106 ASN Chi-restraints excluded: chain AV residue 108 THR Chi-restraints excluded: chain AV residue 123 ASP Chi-restraints excluded: chain AV residue 215 GLN Chi-restraints excluded: chain AV residue 217 ASN Chi-restraints excluded: chain AV residue 372 ILE Chi-restraints excluded: chain AV residue 376 GLU Chi-restraints excluded: chain AW residue 103 ARG Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 144 LEU Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 75 LEU Chi-restraints excluded: chain AX residue 79 PHE Chi-restraints excluded: chain AX residue 93 THR Chi-restraints excluded: chain AX residue 108 LEU Chi-restraints excluded: chain AX residue 122 ILE Chi-restraints excluded: chain AX residue 165 CYS Chi-restraints excluded: chain AX residue 182 LEU Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 302 HIS Chi-restraints excluded: chain AX residue 313 THR Chi-restraints excluded: chain AX residue 341 ILE Chi-restraints excluded: chain AX residue 357 ILE Chi-restraints excluded: chain AY residue 326 SER Chi-restraints excluded: chain AY residue 376 PHE Chi-restraints excluded: chain AZ residue 56 HIS Chi-restraints excluded: chain AZ residue 57 THR Chi-restraints excluded: chain A0 residue 107 GLN Chi-restraints excluded: chain A1 residue 64 GLN Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 113 HIS Chi-restraints excluded: chain A1 residue 147 PHE Chi-restraints excluded: chain A1 residue 170 VAL Chi-restraints excluded: chain A1 residue 211 ARG Chi-restraints excluded: chain A1 residue 247 ASP Chi-restraints excluded: chain A1 residue 249 GLU Chi-restraints excluded: chain A1 residue 255 ASN Chi-restraints excluded: chain A1 residue 322 VAL Chi-restraints excluded: chain A2 residue 12 ARG Chi-restraints excluded: chain A2 residue 24 ASN Chi-restraints excluded: chain A2 residue 47 THR Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 128 LYS Chi-restraints excluded: chain A3 residue 153 LEU Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 78 VAL Chi-restraints excluded: chain A4 residue 88 VAL Chi-restraints excluded: chain A4 residue 105 SER Chi-restraints excluded: chain A4 residue 420 MET Chi-restraints excluded: chain A4 residue 478 TYR Chi-restraints excluded: chain A4 residue 561 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 742 optimal weight: 20.0000 chunk 414 optimal weight: 6.9990 chunk 1112 optimal weight: 4.9990 chunk 910 optimal weight: 5.9990 chunk 368 optimal weight: 5.9990 chunk 1339 optimal weight: 5.9990 chunk 1446 optimal weight: 9.9990 chunk 1192 optimal weight: 0.9980 chunk 1327 optimal weight: 20.0000 chunk 456 optimal weight: 5.9990 chunk 1074 optimal weight: 6.9990 overall best weight: 4.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 156 ASN D 195 ASN D 205 GLN E 52 HIS E 123 GLN E 184 ASN F 153 HIS ** F 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 GLN L 104 ASN ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 133 GLN Q 139 GLN R 89 ASN ** S 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 75 HIS T 125 GLN T 151 GLN U 4 ASN U 55 ASN U 74 HIS V 35 ASN V 92 ASN V 94 HIS X 215 GLN Y 89 GLN Z 150 HIS 3 154 GLN ** 5 289 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 353 HIS 6 149 GLN 6 174 HIS ** 6 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 69 HIS 7 298 GLN 8 126 GLN ** 9 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 71 HIS ** b 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 123 ASN c 69 HIS d 251 GLN e 87 HIS ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 175 GLN e 271 GLN i 120 HIS ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 26 ASN ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 146 ASN ** p 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 60 GLN q 100 GLN r 148 ASN s 191 HIS ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 300 HIS s 314 GLN s 343 GLN AC 72 HIS AC 126 GLN AC 156 GLN AD 317 HIS ** AE 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AF 127 HIS ** AG 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AH 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AK 113 HIS AK 117 HIS AL 108 GLN AM 106 ASN AN 9 HIS AN 56 GLN AN 79 HIS ** AQ 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AR 214 ASN AR 224 HIS ** AR 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 302 GLN AT 51 ASN ** AT 101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 161 GLN AV 97 HIS ** AV 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 188 HIS AV 224 GLN AX 164 ASN ** AX 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AY 337 HIS A0 26 ASN A1 181 ASN ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 15 ASN A2 58 GLN A2 59 ASN A2 105 ASN Total number of N/Q/H flips: 76 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7570 moved from start: 0.4150 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.129 166840 Z= 0.438 Angle : 0.821 16.212 237152 Z= 0.414 Chirality : 0.047 0.370 28018 Planarity : 0.007 0.103 21290 Dihedral : 21.934 179.989 51668 Min Nonbonded Distance : 1.749 Molprobity Statistics. All-atom Clashscore : 12.29 Ramachandran Plot: Outliers : 0.71 % Allowed : 7.54 % Favored : 91.75 % Rotamer: Outliers : 7.43 % Allowed : 19.51 % Favored : 73.06 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.18 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.30 (0.08), residues: 12628 helix: 2.26 (0.07), residues: 4932 sheet: -1.72 (0.12), residues: 1458 loop : -1.97 (0.07), residues: 6238 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRPAO 202 HIS 0.034 0.002 HISAZ 56 PHE 0.035 0.003 PHE e 128 TYR 0.031 0.003 TYR 5 383 ARG 0.023 0.001 ARGAU 86 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3705 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 843 poor density : 2862 time to evaluate : 10.217 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: D 71 LYS cc_start: 0.8448 (OUTLIER) cc_final: 0.7994 (mtpp) REVERT: D 101 LYS cc_start: 0.8349 (mttt) cc_final: 0.7975 (mtmt) REVERT: D 115 GLU cc_start: 0.8743 (mp0) cc_final: 0.8307 (mp0) REVERT: D 118 LYS cc_start: 0.7623 (mptt) cc_final: 0.7223 (mmpt) REVERT: D 123 GLU cc_start: 0.8687 (mm-30) cc_final: 0.8471 (mm-30) REVERT: D 128 GLN cc_start: 0.8270 (tt0) cc_final: 0.7966 (tt0) REVERT: D 163 ILE cc_start: 0.8020 (mt) cc_final: 0.7639 (mm) REVERT: D 178 GLU cc_start: 0.7855 (tt0) cc_final: 0.7409 (tp30) REVERT: D 248 SER cc_start: 0.8634 (t) cc_final: 0.8332 (p) REVERT: D 274 ARG cc_start: 0.7990 (OUTLIER) cc_final: 0.7467 (ttm-80) REVERT: E 82 ASP cc_start: 0.7705 (OUTLIER) cc_final: 0.7498 (m-30) REVERT: E 84 PRO cc_start: 0.8791 (Cg_endo) cc_final: 0.8574 (Cg_exo) REVERT: E 141 LYS cc_start: 0.7509 (tttt) cc_final: 0.7209 (tppt) REVERT: E 225 LYS cc_start: 0.8627 (mttt) cc_final: 0.7874 (mtpt) REVERT: E 257 MET cc_start: 0.9216 (mtt) cc_final: 0.8951 (mtt) REVERT: E 279 LYS cc_start: 0.7637 (tttt) cc_final: 0.6924 (tptt) REVERT: E 293 LYS cc_start: 0.7695 (mttt) cc_final: 0.7480 (mtpt) REVERT: E 319 TYR cc_start: 0.8755 (t80) cc_final: 0.8502 (t80) REVERT: F 63 GLN cc_start: 0.8856 (mt0) cc_final: 0.8133 (mm-40) REVERT: F 73 GLU cc_start: 0.7999 (tm-30) cc_final: 0.7443 (tm-30) REVERT: F 75 GLU cc_start: 0.8352 (mt-10) cc_final: 0.8055 (mt-10) REVERT: F 81 ASP cc_start: 0.7691 (p0) cc_final: 0.7388 (p0) REVERT: F 108 ARG cc_start: 0.8630 (OUTLIER) cc_final: 0.6990 (tmt90) REVERT: F 194 GLU cc_start: 0.7166 (mt-10) cc_final: 0.6662 (mt-10) REVERT: F 202 TYR cc_start: 0.8182 (t80) cc_final: 0.7859 (t80) REVERT: F 208 HIS cc_start: 0.8565 (t-90) cc_final: 0.8038 (t-170) REVERT: F 228 GLN cc_start: 0.6968 (tm-30) cc_final: 0.6767 (tm-30) REVERT: F 253 MET cc_start: 0.7747 (mtp) cc_final: 0.7527 (mtp) REVERT: F 272 LYS cc_start: 0.7984 (mptt) cc_final: 0.7748 (mmmt) REVERT: H 70 LYS cc_start: 0.8319 (mttt) cc_final: 0.7378 (ttpt) REVERT: H 84 GLU cc_start: 0.7393 (tt0) cc_final: 0.6841 (tt0) REVERT: H 89 ARG cc_start: 0.7757 (ttt180) cc_final: 0.7275 (ttm-80) REVERT: H 103 GLU cc_start: 0.7042 (OUTLIER) cc_final: 0.6821 (mm-30) REVERT: I 61 HIS cc_start: 0.8378 (t-90) cc_final: 0.8171 (t-90) REVERT: I 81 LEU cc_start: 0.7435 (tm) cc_final: 0.7112 (pp) REVERT: I 90 PHE cc_start: 0.6378 (OUTLIER) cc_final: 0.6137 (t80) REVERT: I 191 PHE cc_start: 0.3484 (OUTLIER) cc_final: 0.3270 (m-80) REVERT: J 112 VAL cc_start: 0.7802 (t) cc_final: 0.7402 (p) REVERT: K 21 LEU cc_start: 0.8032 (OUTLIER) cc_final: 0.7571 (tt) REVERT: K 22 ASP cc_start: 0.7385 (t0) cc_final: 0.7176 (t0) REVERT: K 52 ASP cc_start: 0.8227 (t0) cc_final: 0.7963 (t0) REVERT: K 65 ILE cc_start: 0.7790 (mt) cc_final: 0.7498 (mm) REVERT: K 88 ARG cc_start: 0.8144 (mtt90) cc_final: 0.7523 (mmp80) REVERT: K 111 MET cc_start: 0.8173 (mmt) cc_final: 0.7744 (mmt) REVERT: K 139 LYS cc_start: 0.8527 (mttm) cc_final: 0.8259 (mtpp) REVERT: K 143 GLU cc_start: 0.7642 (mt-10) cc_final: 0.7347 (mt-10) REVERT: K 147 GLN cc_start: 0.8500 (mt0) cc_final: 0.8173 (mt0) REVERT: K 153 LYS cc_start: 0.8837 (ttmt) cc_final: 0.8512 (tppt) REVERT: K 157 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8025 (mt-10) REVERT: L 113 ASN cc_start: 0.8607 (t0) cc_final: 0.8195 (m-40) REVERT: L 118 ARG cc_start: 0.8472 (mtp85) cc_final: 0.8191 (mtp85) REVERT: L 134 TYR cc_start: 0.8829 (m-80) cc_final: 0.8568 (m-80) REVERT: M 23 SER cc_start: 0.8408 (p) cc_final: 0.8072 (t) REVERT: M 30 ASN cc_start: 0.8346 (t0) cc_final: 0.8061 (t0) REVERT: M 33 SER cc_start: 0.9462 (m) cc_final: 0.9111 (p) REVERT: M 59 ARG cc_start: 0.8928 (OUTLIER) cc_final: 0.8558 (mtt180) REVERT: M 91 ARG cc_start: 0.8308 (mtt90) cc_final: 0.7920 (mtm110) REVERT: M 117 ASP cc_start: 0.6711 (t0) cc_final: 0.6388 (t0) REVERT: M 151 LYS cc_start: 0.8835 (tttt) cc_final: 0.7473 (mttt) REVERT: M 154 ILE cc_start: 0.8427 (OUTLIER) cc_final: 0.8164 (tt) REVERT: M 157 GLN cc_start: 0.8606 (OUTLIER) cc_final: 0.8166 (mm-40) REVERT: M 158 LEU cc_start: 0.7588 (OUTLIER) cc_final: 0.7316 (mp) REVERT: M 161 GLU cc_start: 0.7591 (pm20) cc_final: 0.7214 (tt0) REVERT: M 162 LEU cc_start: 0.7064 (OUTLIER) cc_final: 0.6803 (tt) REVERT: M 203 ARG cc_start: 0.7703 (OUTLIER) cc_final: 0.6751 (ptt-90) REVERT: M 208 GLU cc_start: 0.8147 (mp0) cc_final: 0.7806 (mp0) REVERT: M 209 GLU cc_start: 0.8563 (OUTLIER) cc_final: 0.7966 (pt0) REVERT: M 273 TRP cc_start: 0.7630 (OUTLIER) cc_final: 0.7123 (m-10) REVERT: N 166 ARG cc_start: 0.6899 (OUTLIER) cc_final: 0.5200 (mmt90) REVERT: N 170 GLU cc_start: 0.8683 (mt-10) cc_final: 0.8454 (mp0) REVERT: N 173 GLN cc_start: 0.8054 (tp40) cc_final: 0.7490 (tp40) REVERT: N 208 ASN cc_start: 0.7407 (m-40) cc_final: 0.6996 (m110) REVERT: N 214 THR cc_start: 0.8097 (OUTLIER) cc_final: 0.7896 (t) REVERT: N 224 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8826 (mm) REVERT: O 59 LEU cc_start: 0.7404 (OUTLIER) cc_final: 0.7199 (tm) REVERT: O 61 ASP cc_start: 0.8242 (m-30) cc_final: 0.7851 (m-30) REVERT: O 73 MET cc_start: 0.8476 (tpp) cc_final: 0.8257 (tpp) REVERT: O 139 ASP cc_start: 0.8992 (m-30) cc_final: 0.8257 (m-30) REVERT: P 79 ARG cc_start: 0.8074 (OUTLIER) cc_final: 0.7458 (ptm160) REVERT: P 141 ASN cc_start: 0.8572 (OUTLIER) cc_final: 0.8102 (m-40) REVERT: P 157 MET cc_start: 0.8490 (mmm) cc_final: 0.7869 (mmt) REVERT: Q 111 PHE cc_start: 0.9069 (p90) cc_final: 0.8568 (p90) REVERT: Q 131 SER cc_start: 0.8290 (m) cc_final: 0.7774 (p) REVERT: Q 224 MET cc_start: 0.8884 (mmm) cc_final: 0.8519 (tpp) REVERT: Q 244 ARG cc_start: 0.6582 (ttt-90) cc_final: 0.6353 (ttm170) REVERT: Q 253 GLN cc_start: 0.8303 (mm-40) cc_final: 0.8024 (mt0) REVERT: Q 266 GLU cc_start: 0.8663 (tt0) cc_final: 0.8368 (pt0) REVERT: Q 268 ASP cc_start: 0.8146 (t0) cc_final: 0.7678 (t0) REVERT: Q 270 MET cc_start: 0.8437 (tpt) cc_final: 0.7767 (mmm) REVERT: Q 274 ASP cc_start: 0.7432 (t0) cc_final: 0.7104 (t0) REVERT: R 14 VAL cc_start: 0.9277 (t) cc_final: 0.9064 (p) REVERT: R 16 ASP cc_start: 0.8531 (t70) cc_final: 0.8068 (t70) REVERT: S 111 GLU cc_start: 0.8786 (mt-10) cc_final: 0.8381 (mt-10) REVERT: S 131 GLU cc_start: 0.8327 (OUTLIER) cc_final: 0.7929 (mp0) REVERT: S 162 GLU cc_start: 0.7976 (pt0) cc_final: 0.7644 (pt0) REVERT: S 176 LYS cc_start: 0.8218 (mttt) cc_final: 0.7971 (mtmt) REVERT: T 82 TYR cc_start: 0.8128 (OUTLIER) cc_final: 0.6800 (t80) REVERT: T 83 SER cc_start: 0.8306 (p) cc_final: 0.8060 (t) REVERT: T 110 ASP cc_start: 0.8523 (p0) cc_final: 0.8260 (p0) REVERT: T 133 ASN cc_start: 0.8450 (t0) cc_final: 0.7780 (t0) REVERT: T 153 LEU cc_start: 0.7073 (mt) cc_final: 0.6857 (mp) REVERT: T 163 ARG cc_start: 0.5660 (mtt-85) cc_final: 0.5134 (mtt180) REVERT: U 16 GLN cc_start: 0.8160 (tp40) cc_final: 0.7812 (tp40) REVERT: U 46 MET cc_start: 0.8928 (mmm) cc_final: 0.8436 (mmm) REVERT: U 79 ARG cc_start: 0.8041 (ttm170) cc_final: 0.7251 (ttp80) REVERT: U 83 ARG cc_start: 0.8248 (mtt-85) cc_final: 0.7704 (mtm180) REVERT: V 33 ARG cc_start: 0.7472 (ttt180) cc_final: 0.6880 (tmt-80) REVERT: V 95 TYR cc_start: 0.8007 (m-80) cc_final: 0.6701 (m-80) REVERT: V 98 ILE cc_start: 0.8143 (tt) cc_final: 0.7899 (mt) REVERT: V 108 MET cc_start: 0.8324 (OUTLIER) cc_final: 0.6342 (tmt) REVERT: V 129 LYS cc_start: 0.5667 (tptt) cc_final: 0.5173 (mttt) REVERT: V 146 VAL cc_start: 0.7966 (OUTLIER) cc_final: 0.7764 (p) REVERT: V 204 ILE cc_start: 0.8232 (OUTLIER) cc_final: 0.7991 (tp) REVERT: V 207 THR cc_start: 0.8231 (p) cc_final: 0.8010 (p) REVERT: V 211 LYS cc_start: 0.8629 (tptt) cc_final: 0.7936 (mttp) REVERT: W 53 ILE cc_start: 0.9137 (mt) cc_final: 0.8904 (tp) REVERT: W 70 GLN cc_start: 0.8560 (OUTLIER) cc_final: 0.5913 (pp30) REVERT: W 109 ARG cc_start: 0.8094 (mtt180) cc_final: 0.6829 (ptt180) REVERT: W 143 LYS cc_start: 0.8571 (mttt) cc_final: 0.8353 (mttm) REVERT: X 9 TRP cc_start: 0.8768 (p-90) cc_final: 0.8354 (p-90) REVERT: X 14 LEU cc_start: 0.7748 (OUTLIER) cc_final: 0.7499 (mm) REVERT: X 51 LYS cc_start: 0.8281 (pttt) cc_final: 0.7711 (ttmm) REVERT: X 58 GLN cc_start: 0.8088 (mm-40) cc_final: 0.7769 (mm-40) REVERT: X 76 GLN cc_start: 0.8934 (mm110) cc_final: 0.8592 (mm-40) REVERT: X 147 LYS cc_start: 0.7421 (mtmt) cc_final: 0.7130 (mtmt) REVERT: X 173 ASP cc_start: 0.7652 (m-30) cc_final: 0.7370 (m-30) REVERT: X 221 LYS cc_start: 0.8609 (mtpt) cc_final: 0.7632 (tmmt) REVERT: Y 70 ASP cc_start: 0.8240 (t0) cc_final: 0.7911 (t0) REVERT: Y 175 ARG cc_start: 0.8471 (OUTLIER) cc_final: 0.8226 (mtm-85) REVERT: Y 192 LYS cc_start: 0.8530 (tttt) cc_final: 0.8185 (ttpt) REVERT: Y 204 TYR cc_start: 0.8817 (p90) cc_final: 0.8537 (p90) REVERT: Y 224 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7520 (pt0) REVERT: Y 225 ASN cc_start: 0.7935 (t0) cc_final: 0.7582 (t0) REVERT: Z 99 VAL cc_start: 0.7820 (OUTLIER) cc_final: 0.7518 (p) REVERT: Z 146 VAL cc_start: 0.8772 (t) cc_final: 0.8568 (p) REVERT: Z 148 GLN cc_start: 0.7468 (mt0) cc_final: 0.6990 (mm110) REVERT: 0 85 ARG cc_start: 0.8387 (OUTLIER) cc_final: 0.7250 (mtt90) REVERT: 0 102 LYS cc_start: 0.8169 (mttt) cc_final: 0.7823 (mmmm) REVERT: 0 106 ASN cc_start: 0.8412 (m-40) cc_final: 0.8014 (m-40) REVERT: 0 136 GLU cc_start: 0.8510 (mm-30) cc_final: 0.7904 (mm-30) REVERT: 0 176 GLU cc_start: 0.8510 (mp0) cc_final: 0.7982 (tm-30) REVERT: 1 40 LYS cc_start: 0.6978 (tttp) cc_final: 0.6636 (tttp) REVERT: 1 52 GLN cc_start: 0.6789 (mt0) cc_final: 0.6574 (mm-40) REVERT: 1 58 GLU cc_start: 0.7914 (tm-30) cc_final: 0.7532 (tt0) REVERT: 1 60 LYS cc_start: 0.8720 (mttt) cc_final: 0.8421 (tttt) REVERT: 2 78 VAL cc_start: 0.8213 (t) cc_final: 0.7947 (p) REVERT: 3 101 LYS cc_start: 0.8422 (mmmt) cc_final: 0.7877 (mmtp) REVERT: 3 159 ASP cc_start: 0.8388 (m-30) cc_final: 0.8133 (m-30) REVERT: 3 170 ASN cc_start: 0.8217 (m-40) cc_final: 0.7744 (m110) REVERT: 3 178 GLN cc_start: 0.7475 (tt0) cc_final: 0.7271 (tp40) REVERT: 3 185 ASN cc_start: 0.8655 (t0) cc_final: 0.7954 (t0) REVERT: 3 187 LYS cc_start: 0.8081 (mttp) cc_final: 0.7364 (mtmm) REVERT: 5 59 THR cc_start: 0.9213 (p) cc_final: 0.8976 (t) REVERT: 5 87 PHE cc_start: 0.8902 (m-80) cc_final: 0.8612 (m-80) REVERT: 5 112 ARG cc_start: 0.8617 (OUTLIER) cc_final: 0.6886 (ttp80) REVERT: 5 114 LEU cc_start: 0.9116 (tt) cc_final: 0.8877 (tp) REVERT: 5 115 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7751 (mm-30) REVERT: 5 156 ASN cc_start: 0.7659 (m-40) cc_final: 0.6713 (t0) REVERT: 5 157 VAL cc_start: 0.8399 (t) cc_final: 0.8127 (t) REVERT: 5 172 LYS cc_start: 0.7578 (mtpt) cc_final: 0.7269 (mmtm) REVERT: 5 304 LEU cc_start: 0.7921 (OUTLIER) cc_final: 0.6991 (mm) REVERT: 5 308 GLN cc_start: 0.8429 (OUTLIER) cc_final: 0.7054 (mt0) REVERT: 5 328 LEU cc_start: 0.6801 (tp) cc_final: 0.6481 (mt) REVERT: 5 329 TYR cc_start: 0.7648 (m-80) cc_final: 0.6936 (m-80) REVERT: 5 377 ASP cc_start: 0.7965 (m-30) cc_final: 0.7589 (m-30) REVERT: 5 384 GLN cc_start: 0.7561 (tp-100) cc_final: 0.7311 (tp40) REVERT: 5 412 ARG cc_start: 0.7951 (mtm-85) cc_final: 0.7642 (mtp-110) REVERT: 6 28 ARG cc_start: 0.7957 (tpp-160) cc_final: 0.7196 (ttm170) REVERT: 6 37 ASN cc_start: 0.8318 (OUTLIER) cc_final: 0.8020 (m-40) REVERT: 6 136 ARG cc_start: 0.7524 (mtp-110) cc_final: 0.7252 (mmm-85) REVERT: 6 177 TYR cc_start: 0.8406 (m-80) cc_final: 0.8112 (m-80) REVERT: 6 184 LEU cc_start: 0.8275 (mt) cc_final: 0.7990 (mp) REVERT: 6 191 ASN cc_start: 0.7944 (t0) cc_final: 0.7474 (t0) REVERT: 6 203 GLU cc_start: 0.7381 (mt-10) cc_final: 0.7065 (mm-30) REVERT: 6 343 GLU cc_start: 0.8686 (tt0) cc_final: 0.8450 (mt-10) REVERT: 6 355 LYS cc_start: 0.8195 (mtmm) cc_final: 0.7979 (mtpp) REVERT: 7 51 GLU cc_start: 0.7989 (tp30) cc_final: 0.7709 (tp30) REVERT: 7 55 GLN cc_start: 0.6961 (mm-40) cc_final: 0.6620 (mm-40) REVERT: 7 61 ARG cc_start: 0.7425 (mmp80) cc_final: 0.5986 (ptp90) REVERT: 7 63 GLU cc_start: 0.8353 (tt0) cc_final: 0.7897 (mt-10) REVERT: 7 74 ASP cc_start: 0.8587 (t0) cc_final: 0.8329 (m-30) REVERT: 7 176 SER cc_start: 0.9180 (t) cc_final: 0.8889 (p) REVERT: 7 180 CYS cc_start: 0.8055 (m) cc_final: 0.7733 (m) REVERT: 7 181 TYR cc_start: 0.7570 (t80) cc_final: 0.7164 (t80) REVERT: 7 218 THR cc_start: 0.8393 (p) cc_final: 0.8165 (t) REVERT: 7 220 GLU cc_start: 0.7809 (mt-10) cc_final: 0.7273 (tt0) REVERT: 7 241 GLU cc_start: 0.6984 (mt-10) cc_final: 0.6673 (mt-10) REVERT: 7 243 LYS cc_start: 0.8465 (mmtt) cc_final: 0.8201 (mtmt) REVERT: 7 279 GLU cc_start: 0.8233 (mm-30) cc_final: 0.8023 (mm-30) REVERT: 7 310 PHE cc_start: 0.7032 (t80) cc_final: 0.6809 (t80) REVERT: 8 128 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7645 (tp30) REVERT: 8 172 GLU cc_start: 0.7333 (mt-10) cc_final: 0.6716 (tp30) REVERT: 9 45 THR cc_start: 0.9024 (p) cc_final: 0.8794 (p) REVERT: 9 46 SER cc_start: 0.8842 (t) cc_final: 0.8386 (p) REVERT: a 54 ASP cc_start: 0.8704 (m-30) cc_final: 0.8449 (p0) REVERT: a 60 CYS cc_start: 0.8093 (m) cc_final: 0.7812 (m) REVERT: a 113 SER cc_start: 0.8294 (m) cc_final: 0.8008 (m) REVERT: a 134 LYS cc_start: 0.7396 (ttmt) cc_final: 0.7062 (tttm) REVERT: b 50 GLU cc_start: 0.8289 (mm-30) cc_final: 0.8078 (mm-30) REVERT: b 85 ARG cc_start: 0.8250 (OUTLIER) cc_final: 0.7493 (mtp180) REVERT: b 141 ARG cc_start: 0.7934 (ttm-80) cc_final: 0.7614 (ttm110) REVERT: c 44 GLU cc_start: 0.7078 (OUTLIER) cc_final: 0.6758 (tt0) REVERT: c 65 ASN cc_start: 0.7440 (OUTLIER) cc_final: 0.6600 (p0) REVERT: c 99 LYS cc_start: 0.8293 (mttt) cc_final: 0.8050 (tttt) REVERT: c 136 CYS cc_start: 0.7091 (OUTLIER) cc_final: 0.6826 (m) REVERT: c 154 LYS cc_start: 0.8568 (mttt) cc_final: 0.7967 (tppt) REVERT: c 158 ASP cc_start: 0.8328 (m-30) cc_final: 0.7924 (t0) REVERT: c 203 LEU cc_start: 0.8270 (OUTLIER) cc_final: 0.7964 (tt) REVERT: c 227 GLU cc_start: 0.8347 (OUTLIER) cc_final: 0.8004 (pm20) REVERT: c 233 LYS cc_start: 0.7802 (pttt) cc_final: 0.7431 (mtmm) REVERT: c 309 GLU cc_start: 0.8179 (mm-30) cc_final: 0.7940 (mm-30) REVERT: d 122 ILE cc_start: 0.4855 (mm) cc_final: 0.4563 (mm) REVERT: d 172 MET cc_start: 0.7532 (ptm) cc_final: 0.6275 (mtt) REVERT: d 190 GLU cc_start: 0.6750 (mt-10) cc_final: 0.5973 (tt0) REVERT: e 56 PRO cc_start: 0.7181 (Cg_endo) cc_final: 0.6530 (Cg_exo) REVERT: e 84 TYR cc_start: 0.5398 (OUTLIER) cc_final: 0.4817 (p90) REVERT: e 123 MET cc_start: 0.7007 (tmm) cc_final: 0.6697 (tmm) REVERT: e 126 GLN cc_start: 0.7206 (pt0) cc_final: 0.6590 (pp30) REVERT: e 173 LEU cc_start: 0.6451 (tp) cc_final: 0.6075 (tt) REVERT: e 204 PHE cc_start: 0.6432 (m-80) cc_final: 0.6129 (m-80) REVERT: e 243 PHE cc_start: 0.3602 (OUTLIER) cc_final: 0.3242 (m-80) REVERT: f 58 LYS cc_start: 0.7941 (mttt) cc_final: 0.7586 (mtmm) REVERT: f 64 LYS cc_start: 0.7147 (mtpp) cc_final: 0.6923 (mtmm) REVERT: f 88 TYR cc_start: 0.7399 (m-10) cc_final: 0.7073 (m-80) REVERT: f 98 TYR cc_start: 0.6721 (m-80) cc_final: 0.6447 (m-80) REVERT: f 99 ASP cc_start: 0.7190 (m-30) cc_final: 0.6554 (t0) REVERT: f 109 TYR cc_start: 0.7254 (t80) cc_final: 0.6972 (t80) REVERT: f 166 PHE cc_start: 0.5801 (OUTLIER) cc_final: 0.5554 (t80) REVERT: f 170 PHE cc_start: 0.7778 (t80) cc_final: 0.7450 (t80) REVERT: f 188 GLU cc_start: 0.5714 (mp0) cc_final: 0.5044 (pm20) REVERT: g 81 ASN cc_start: 0.8191 (p0) cc_final: 0.7510 (t0) REVERT: g 116 ASP cc_start: 0.7925 (OUTLIER) cc_final: 0.7557 (t70) REVERT: h 103 HIS cc_start: 0.8230 (m-70) cc_final: 0.7823 (m-70) REVERT: i 35 ARG cc_start: 0.8594 (OUTLIER) cc_final: 0.7780 (ptm-80) REVERT: j 46 LEU cc_start: 0.8776 (mt) cc_final: 0.8162 (mt) REVERT: j 83 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7418 (mt-10) REVERT: j 85 ASP cc_start: 0.8036 (m-30) cc_final: 0.7584 (m-30) REVERT: j 100 GLU cc_start: 0.7796 (mt-10) cc_final: 0.7464 (mm-30) REVERT: k 41 LYS cc_start: 0.6492 (mmmt) cc_final: 0.6114 (mmmt) REVERT: k 76 MET cc_start: 0.7657 (mtm) cc_final: 0.7411 (mtt) REVERT: l 125 ASN cc_start: 0.8583 (m-40) cc_final: 0.8365 (m110) REVERT: l 129 HIS cc_start: 0.7422 (t-90) cc_final: 0.7202 (t70) REVERT: m 40 LEU cc_start: 0.6183 (mt) cc_final: 0.5968 (mt) REVERT: o 16 GLN cc_start: 0.8529 (mt0) cc_final: 0.8209 (mt0) REVERT: o 23 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7646 (ttm170) REVERT: o 33 GLN cc_start: 0.8498 (mt0) cc_final: 0.8246 (mt0) REVERT: o 35 MET cc_start: 0.8132 (OUTLIER) cc_final: 0.6896 (tmm) REVERT: o 59 GLU cc_start: 0.8858 (OUTLIER) cc_final: 0.8310 (pp20) REVERT: o 81 LYS cc_start: 0.7508 (ttpt) cc_final: 0.7200 (ttpt) REVERT: o 100 LYS cc_start: 0.8326 (mmtt) cc_final: 0.7381 (mtpt) REVERT: o 101 TRP cc_start: 0.8744 (OUTLIER) cc_final: 0.8230 (m-10) REVERT: p 70 ASP cc_start: 0.5957 (p0) cc_final: 0.5710 (p0) REVERT: p 117 GLN cc_start: 0.7284 (mm-40) cc_final: 0.7025 (mm-40) REVERT: p 124 LYS cc_start: 0.9141 (OUTLIER) cc_final: 0.8581 (pttm) REVERT: p 129 ARG cc_start: 0.6330 (OUTLIER) cc_final: 0.6080 (tmm-80) REVERT: p 144 PHE cc_start: 0.7409 (m-80) cc_final: 0.7159 (m-80) REVERT: q 43 GLU cc_start: 0.6092 (OUTLIER) cc_final: 0.4185 (mm-30) REVERT: q 49 ARG cc_start: 0.7015 (mtt180) cc_final: 0.6619 (mtt90) REVERT: q 50 TRP cc_start: 0.7622 (p-90) cc_final: 0.6959 (p-90) REVERT: q 84 GLU cc_start: 0.7756 (mt-10) cc_final: 0.7543 (mp0) REVERT: q 90 ARG cc_start: 0.7969 (mtt180) cc_final: 0.7221 (mmp-170) REVERT: q 100 GLN cc_start: 0.7628 (mt0) cc_final: 0.7418 (mt0) REVERT: q 110 GLU cc_start: 0.6824 (pt0) cc_final: 0.6433 (pp20) REVERT: q 114 ARG cc_start: 0.6699 (ttt90) cc_final: 0.6295 (ttm170) REVERT: q 115 ARG cc_start: 0.7254 (mtt90) cc_final: 0.6859 (mtm110) REVERT: r 37 GLU cc_start: 0.6236 (OUTLIER) cc_final: 0.5901 (pm20) REVERT: r 69 GLN cc_start: 0.8542 (mm-40) cc_final: 0.8020 (mp10) REVERT: r 81 TYR cc_start: 0.8891 (p90) cc_final: 0.8659 (p90) REVERT: r 103 LYS cc_start: 0.8371 (mttt) cc_final: 0.8022 (tttp) REVERT: r 118 CYS cc_start: 0.8951 (m) cc_final: 0.8621 (t) REVERT: r 147 LEU cc_start: 0.7648 (OUTLIER) cc_final: 0.7392 (mt) REVERT: r 154 TRP cc_start: 0.8900 (m100) cc_final: 0.8439 (m100) REVERT: r 164 LYS cc_start: 0.8659 (mttt) cc_final: 0.8312 (mttp) REVERT: r 170 ASN cc_start: 0.9040 (t0) cc_final: 0.8809 (t0) REVERT: r 173 ARG cc_start: 0.8345 (mtt-85) cc_final: 0.8015 (mmm-85) REVERT: r 183 ASP cc_start: 0.8421 (m-30) cc_final: 0.8055 (p0) REVERT: s 92 MET cc_start: 0.8332 (OUTLIER) cc_final: 0.7900 (ptm) REVERT: s 143 ARG cc_start: 0.7937 (ttt180) cc_final: 0.7521 (ttp-110) REVERT: s 161 ARG cc_start: 0.7554 (ttt180) cc_final: 0.7115 (ptm-80) REVERT: s 165 ARG cc_start: 0.8361 (ttt180) cc_final: 0.7883 (ttm110) REVERT: s 168 GLU cc_start: 0.7508 (tt0) cc_final: 0.7130 (mt-10) REVERT: s 170 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7780 (mp0) REVERT: s 200 LEU cc_start: 0.8463 (OUTLIER) cc_final: 0.8104 (tt) REVERT: s 201 ASP cc_start: 0.8390 (m-30) cc_final: 0.7569 (m-30) REVERT: s 227 ASP cc_start: 0.7106 (t70) cc_final: 0.6792 (t70) REVERT: s 242 ARG cc_start: 0.8042 (OUTLIER) cc_final: 0.7330 (mtp85) REVERT: s 244 SER cc_start: 0.8591 (p) cc_final: 0.8370 (m) REVERT: s 305 LYS cc_start: 0.7840 (mtpp) cc_final: 0.7546 (tttm) REVERT: s 403 GLU cc_start: 0.9042 (tp30) cc_final: 0.8545 (tp30) REVERT: s 404 THR cc_start: 0.7951 (OUTLIER) cc_final: 0.7625 (p) REVERT: s 414 ASN cc_start: 0.7690 (OUTLIER) cc_final: 0.6680 (t0) REVERT: s 423 HIS cc_start: 0.8363 (m-70) cc_final: 0.7884 (m90) REVERT: AB 77 GLU cc_start: 0.8218 (tm-30) cc_final: 0.7952 (tm-30) REVERT: AB 86 ASP cc_start: 0.8844 (m-30) cc_final: 0.8576 (m-30) REVERT: AB 117 ASP cc_start: 0.8574 (t0) cc_final: 0.8248 (t0) REVERT: AB 126 GLN cc_start: 0.8171 (tp40) cc_final: 0.7764 (tp40) REVERT: AB 204 GLU cc_start: 0.7841 (tt0) cc_final: 0.7640 (tt0) REVERT: AB 234 TYR cc_start: 0.8350 (m-80) cc_final: 0.7899 (m-80) REVERT: AB 249 TYR cc_start: 0.8247 (m-80) cc_final: 0.7900 (m-80) REVERT: AC 43 ARG cc_start: 0.7680 (mtt-85) cc_final: 0.7252 (mtt-85) REVERT: AC 65 ARG cc_start: 0.7641 (mtt180) cc_final: 0.7071 (mtt180) REVERT: AC 140 GLU cc_start: 0.7074 (mt-10) cc_final: 0.6824 (tt0) REVERT: AD 177 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7250 (mm-30) REVERT: AD 190 GLU cc_start: 0.7176 (pt0) cc_final: 0.6951 (mm-30) REVERT: AD 194 SER cc_start: 0.8612 (m) cc_final: 0.8237 (p) REVERT: AD 219 ASP cc_start: 0.7569 (t70) cc_final: 0.6891 (m-30) REVERT: AD 310 LYS cc_start: 0.7957 (mttt) cc_final: 0.7717 (mtpp) REVERT: AD 331 ASP cc_start: 0.8340 (p0) cc_final: 0.8109 (p0) REVERT: AD 333 TYR cc_start: 0.8228 (t80) cc_final: 0.8005 (t80) REVERT: AD 342 MET cc_start: 0.7709 (mmm) cc_final: 0.7217 (tpp) REVERT: AD 354 SER cc_start: 0.8786 (m) cc_final: 0.8444 (p) REVERT: AD 365 LYS cc_start: 0.8542 (tptt) cc_final: 0.7878 (ttmm) REVERT: AD 394 ASP cc_start: 0.8374 (m-30) cc_final: 0.7729 (t0) REVERT: AD 403 ASP cc_start: 0.6531 (t0) cc_final: 0.6104 (t0) REVERT: AE 30 MET cc_start: 0.8490 (mmm) cc_final: 0.8203 (mmm) REVERT: AE 40 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7364 (mm-30) REVERT: AF 63 LYS cc_start: 0.6470 (mptt) cc_final: 0.5876 (pttp) REVERT: AF 67 GLU cc_start: 0.7797 (tt0) cc_final: 0.7424 (mt-10) REVERT: AF 70 LYS cc_start: 0.7925 (mttt) cc_final: 0.7082 (tptt) REVERT: AF 72 GLN cc_start: 0.8038 (mt0) cc_final: 0.7817 (mt0) REVERT: AF 153 GLU cc_start: 0.6811 (mm-30) cc_final: 0.6425 (tt0) REVERT: AF 155 MET cc_start: 0.8217 (mpt) cc_final: 0.7818 (mmm) REVERT: AF 187 MET cc_start: 0.8578 (tpp) cc_final: 0.8356 (tpp) REVERT: AF 201 MET cc_start: 0.6207 (OUTLIER) cc_final: 0.5936 (tpt) REVERT: AG 118 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.7232 (mt-10) REVERT: AG 134 ARG cc_start: 0.5541 (ptt-90) cc_final: 0.3545 (tpp-160) REVERT: AG 162 MET cc_start: 0.7618 (mmm) cc_final: 0.7291 (tpp) REVERT: AG 164 ASP cc_start: 0.8097 (m-30) cc_final: 0.7830 (m-30) REVERT: AG 239 GLU cc_start: 0.8345 (mt-10) cc_final: 0.7925 (tm-30) REVERT: AG 242 GLN cc_start: 0.7560 (tp-100) cc_final: 0.6757 (mp10) REVERT: AG 253 LYS cc_start: 0.6439 (mttt) cc_final: 0.5944 (mttt) REVERT: AG 275 LYS cc_start: 0.7896 (mttt) cc_final: 0.7449 (mtpp) REVERT: AG 292 ARG cc_start: 0.7227 (ptp-170) cc_final: 0.6812 (ptp90) REVERT: AH 97 LEU cc_start: 0.6205 (OUTLIER) cc_final: 0.5889 (tm) REVERT: AH 110 GLU cc_start: 0.8060 (pt0) cc_final: 0.7701 (pt0) REVERT: AH 125 HIS cc_start: 0.7517 (t-90) cc_final: 0.7300 (t-170) REVERT: AH 135 GLU cc_start: 0.7555 (pt0) cc_final: 0.7294 (pt0) REVERT: AH 146 GLU cc_start: 0.6075 (mp0) cc_final: 0.5850 (mp0) REVERT: AH 148 LEU cc_start: 0.7129 (OUTLIER) cc_final: 0.6328 (pp) REVERT: AH 149 THR cc_start: 0.5226 (OUTLIER) cc_final: 0.4577 (p) REVERT: AH 152 THR cc_start: 0.5730 (p) cc_final: 0.5495 (p) REVERT: AH 158 GLU cc_start: 0.6576 (tp30) cc_final: 0.6110 (mm-30) REVERT: AH 166 GLU cc_start: 0.7751 (pm20) cc_final: 0.6540 (pm20) REVERT: AH 178 GLU cc_start: 0.5971 (mt-10) cc_final: 0.4838 (mm-30) REVERT: AI 74 ARG cc_start: 0.7393 (mpt90) cc_final: 0.7027 (mmt-90) REVERT: AI 112 CYS cc_start: 0.8172 (m) cc_final: 0.7605 (m) REVERT: AI 171 GLU cc_start: 0.7673 (OUTLIER) cc_final: 0.7330 (tp30) REVERT: AI 172 VAL cc_start: 0.9061 (OUTLIER) cc_final: 0.8685 (m) REVERT: AJ 38 ARG cc_start: 0.7498 (mtm180) cc_final: 0.7257 (mtm110) REVERT: AJ 59 LYS cc_start: 0.7313 (ttmt) cc_final: 0.7041 (ttmt) REVERT: AJ 68 ARG cc_start: 0.7545 (mtt180) cc_final: 0.7317 (mtt-85) REVERT: AK 43 MET cc_start: 0.5230 (OUTLIER) cc_final: 0.4242 (tpp) REVERT: AL 97 MET cc_start: 0.8426 (OUTLIER) cc_final: 0.6945 (mpt) REVERT: AL 102 GLU cc_start: 0.7292 (mm-30) cc_final: 0.6848 (mm-30) REVERT: AL 103 MET cc_start: 0.7922 (ttt) cc_final: 0.7684 (tmm) REVERT: AL 123 ARG cc_start: 0.7939 (tpp-160) cc_final: 0.7252 (ttm110) REVERT: AL 132 LEU cc_start: 0.7734 (OUTLIER) cc_final: 0.7294 (tt) REVERT: AL 141 GLU cc_start: 0.8607 (tt0) cc_final: 0.7903 (mt-10) REVERT: AL 158 MET cc_start: 0.7684 (mtm) cc_final: 0.7371 (mtm) REVERT: AL 161 ASP cc_start: 0.8635 (m-30) cc_final: 0.8255 (t0) REVERT: AM 33 ARG cc_start: 0.8036 (OUTLIER) cc_final: 0.7739 (mtm-85) REVERT: AM 35 VAL cc_start: 0.8567 (OUTLIER) cc_final: 0.8170 (m) REVERT: AM 63 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7635 (mt-10) REVERT: AM 65 LEU cc_start: 0.8614 (mp) cc_final: 0.8315 (mp) REVERT: AM 69 ASN cc_start: 0.7971 (OUTLIER) cc_final: 0.6861 (p0) REVERT: AM 106 ASN cc_start: 0.7611 (m-40) cc_final: 0.7165 (m110) REVERT: AM 118 VAL cc_start: 0.5646 (OUTLIER) cc_final: 0.5411 (p) REVERT: AN 34 VAL cc_start: 0.7973 (t) cc_final: 0.7553 (m) REVERT: AN 98 LYS cc_start: 0.8017 (mttm) cc_final: 0.7785 (mttt) REVERT: AN 107 GLU cc_start: 0.8087 (tp30) cc_final: 0.6877 (mp0) REVERT: AO 57 LYS cc_start: 0.5920 (pttm) cc_final: 0.5578 (ptpt) REVERT: AO 89 ARG cc_start: 0.8215 (ptt-90) cc_final: 0.7682 (ptp90) REVERT: AO 124 GLU cc_start: 0.8491 (mt-10) cc_final: 0.7822 (tm-30) REVERT: AO 149 ARG cc_start: 0.8422 (mtt180) cc_final: 0.8201 (mtt180) REVERT: AO 155 GLN cc_start: 0.8329 (tt0) cc_final: 0.7634 (tm-30) REVERT: AO 171 GLU cc_start: 0.8416 (mp0) cc_final: 0.7857 (mp0) REVERT: AP 56 ASN cc_start: 0.6499 (OUTLIER) cc_final: 0.6261 (p0) REVERT: AP 78 GLN cc_start: 0.8284 (OUTLIER) cc_final: 0.7735 (tt0) REVERT: AQ 6 LYS cc_start: 0.8442 (mmtt) cc_final: 0.8214 (mmtm) REVERT: AQ 12 VAL cc_start: 0.8444 (t) cc_final: 0.8078 (p) REVERT: AQ 13 MET cc_start: 0.8270 (mmm) cc_final: 0.7856 (mmm) REVERT: AQ 20 GLU cc_start: 0.8251 (tp30) cc_final: 0.7949 (tm-30) REVERT: AQ 60 CYS cc_start: 0.8603 (t) cc_final: 0.8386 (m) REVERT: AQ 67 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8714 (mm-30) REVERT: AR 78 ILE cc_start: 0.6115 (tt) cc_final: 0.5651 (tt) REVERT: AR 81 LYS cc_start: 0.8756 (mttt) cc_final: 0.8131 (mttp) REVERT: AR 97 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7461 (mt-10) REVERT: AR 113 GLU cc_start: 0.8576 (mt-10) cc_final: 0.7876 (tm-30) REVERT: AR 192 MET cc_start: 0.7640 (tpp) cc_final: 0.7210 (mpp) REVERT: AR 200 GLU cc_start: 0.7917 (mm-30) cc_final: 0.7541 (tp30) REVERT: AR 256 ARG cc_start: 0.7890 (mtm180) cc_final: 0.7331 (ptm160) REVERT: AS 17 ARG cc_start: 0.7813 (ttp80) cc_final: 0.7366 (ptm-80) REVERT: AS 48 ARG cc_start: 0.7914 (mtt180) cc_final: 0.7505 (ttp-110) REVERT: AS 61 GLN cc_start: 0.8209 (OUTLIER) cc_final: 0.7905 (tt0) REVERT: AS 103 TYR cc_start: 0.7718 (t80) cc_final: 0.7322 (t80) REVERT: AS 108 LYS cc_start: 0.5888 (OUTLIER) cc_final: 0.5616 (mmtp) REVERT: AS 118 PHE cc_start: 0.7634 (t80) cc_final: 0.6635 (t80) REVERT: AT 45 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.7883 (mtm110) REVERT: AT 46 LYS cc_start: 0.7938 (mmtt) cc_final: 0.7665 (mttt) REVERT: AT 80 LEU cc_start: 0.7306 (mm) cc_final: 0.6996 (mt) REVERT: AT 98 ILE cc_start: 0.8536 (OUTLIER) cc_final: 0.8291 (pt) REVERT: AT 114 ARG cc_start: 0.8901 (ttp-170) cc_final: 0.8196 (mmm160) REVERT: AT 116 GLU cc_start: 0.8775 (mt-10) cc_final: 0.8290 (mp0) REVERT: AU 36 LYS cc_start: 0.6964 (mttt) cc_final: 0.6689 (mmtm) REVERT: AU 58 GLU cc_start: 0.7749 (tp30) cc_final: 0.7336 (tp30) REVERT: AU 94 LYS cc_start: 0.8018 (pttp) cc_final: 0.6987 (mptt) REVERT: AU 106 MET cc_start: 0.8907 (mmm) cc_final: 0.8651 (mmm) REVERT: AU 169 THR cc_start: 0.7661 (t) cc_final: 0.7321 (p) REVERT: AU 184 ARG cc_start: 0.7730 (ttm170) cc_final: 0.7412 (mtt90) REVERT: AU 185 LYS cc_start: 0.6938 (OUTLIER) cc_final: 0.6629 (tptm) REVERT: AV 58 ASP cc_start: 0.7261 (t70) cc_final: 0.6953 (t0) REVERT: AV 90 TYR cc_start: 0.3843 (OUTLIER) cc_final: 0.2146 (t80) REVERT: AV 155 GLU cc_start: 0.5604 (mm-30) cc_final: 0.5070 (pt0) REVERT: AV 188 HIS cc_start: 0.7226 (m90) cc_final: 0.6421 (m90) REVERT: AV 217 ASN cc_start: 0.2686 (OUTLIER) cc_final: 0.2159 (p0) REVERT: AV 246 ASN cc_start: 0.5679 (m-40) cc_final: 0.5322 (t0) REVERT: AV 314 VAL cc_start: 0.5825 (t) cc_final: 0.5494 (t) REVERT: AV 324 GLN cc_start: 0.7194 (tt0) cc_final: 0.6219 (mm-40) REVERT: AV 333 ARG cc_start: 0.6604 (mtm180) cc_final: 0.6033 (mtp85) REVERT: AW 78 GLU cc_start: 0.8577 (mp0) cc_final: 0.8257 (pm20) REVERT: AW 103 ARG cc_start: 0.6340 (OUTLIER) cc_final: 0.5802 (ptt180) REVERT: AW 114 ILE cc_start: 0.8189 (mt) cc_final: 0.7980 (mp) REVERT: AW 148 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8432 (mt-10) REVERT: AW 159 ASP cc_start: 0.9039 (OUTLIER) cc_final: 0.8835 (p0) REVERT: AW 166 ASN cc_start: 0.8004 (t0) cc_final: 0.7624 (t0) REVERT: AX 76 GLU cc_start: 0.7607 (tm-30) cc_final: 0.7053 (pt0) REVERT: AX 79 PHE cc_start: 0.5485 (OUTLIER) cc_final: 0.4744 (p90) REVERT: AX 114 ASN cc_start: 0.6685 (m110) cc_final: 0.5510 (p0) REVERT: AX 178 PHE cc_start: 0.4357 (p90) cc_final: 0.3354 (m-80) REVERT: AX 234 ARG cc_start: 0.3751 (mpt180) cc_final: 0.3055 (tmm160) REVERT: AX 253 LEU cc_start: 0.7386 (mt) cc_final: 0.6990 (pt) REVERT: AX 296 MET cc_start: 0.7942 (tmm) cc_final: 0.7611 (tpp) REVERT: AX 321 LYS cc_start: 0.5897 (mttm) cc_final: 0.5456 (tppt) REVERT: AX 326 GLN cc_start: 0.8379 (tt0) cc_final: 0.7879 (mm-40) REVERT: AX 334 PHE cc_start: 0.6698 (t80) cc_final: 0.6476 (t80) REVERT: AX 377 LYS cc_start: 0.7171 (mttt) cc_final: 0.6752 (tmtt) REVERT: AY 303 GLN cc_start: 0.8336 (tt0) cc_final: 0.7657 (mm-40) REVERT: AY 334 LEU cc_start: 0.6541 (OUTLIER) cc_final: 0.5659 (tp) REVERT: AZ 37 PHE cc_start: 0.6827 (m-80) cc_final: 0.6408 (m-80) REVERT: AZ 42 LEU cc_start: 0.7166 (OUTLIER) cc_final: 0.6893 (mp) REVERT: AZ 49 TYR cc_start: 0.7990 (p90) cc_final: 0.7515 (p90) REVERT: A0 34 TYR cc_start: 0.7440 (m-10) cc_final: 0.7071 (m-80) REVERT: A0 55 TRP cc_start: 0.6415 (m-10) cc_final: 0.6169 (m-10) REVERT: A0 132 GLU cc_start: 0.7635 (tm-30) cc_final: 0.7399 (mt-10) REVERT: A0 133 HIS cc_start: 0.7929 (m90) cc_final: 0.7446 (m-70) REVERT: A1 59 LYS cc_start: 0.6183 (pttt) cc_final: 0.5861 (ptpp) REVERT: A1 132 GLU cc_start: 0.6722 (mt-10) cc_final: 0.6034 (mm-30) REVERT: A1 181 ASN cc_start: 0.5157 (OUTLIER) cc_final: 0.4859 (t0) REVERT: A1 203 ASP cc_start: 0.7668 (m-30) cc_final: 0.6629 (p0) REVERT: A1 249 GLU cc_start: 0.6630 (OUTLIER) cc_final: 0.6132 (pt0) REVERT: A1 260 ARG cc_start: 0.7702 (mmt180) cc_final: 0.7097 (mtp-110) REVERT: A2 12 ARG cc_start: 0.8012 (OUTLIER) cc_final: 0.7361 (mmt-90) REVERT: A2 24 ASN cc_start: 0.8978 (OUTLIER) cc_final: 0.8498 (p0) REVERT: A2 25 LYS cc_start: 0.8614 (mttt) cc_final: 0.7870 (mmtt) REVERT: A2 36 ARG cc_start: 0.8323 (ptt90) cc_final: 0.7272 (tpt90) REVERT: A2 48 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7677 (tt0) REVERT: A2 85 LYS cc_start: 0.6332 (mmmm) cc_final: 0.6123 (mmpt) REVERT: A2 109 GLN cc_start: 0.8047 (mt0) cc_final: 0.7324 (pt0) REVERT: A2 116 TYR cc_start: 0.8183 (p90) cc_final: 0.7635 (p90) REVERT: A3 132 LYS cc_start: 0.8066 (mttt) cc_final: 0.7723 (mtpp) REVERT: A3 163 ARG cc_start: 0.7622 (mtt180) cc_final: 0.7229 (mmt-90) REVERT: A4 91 ASP cc_start: 0.4430 (t0) cc_final: 0.2962 (t0) REVERT: A4 96 MET cc_start: 0.4938 (ptm) cc_final: 0.4532 (ptt) REVERT: A4 102 GLU cc_start: 0.8395 (mm-30) cc_final: 0.7838 (tp30) REVERT: A4 110 LYS cc_start: 0.7606 (tttt) cc_final: 0.7304 (ttpt) REVERT: A4 420 MET cc_start: 0.7036 (OUTLIER) cc_final: 0.6190 (mmm) REVERT: A4 457 TYR cc_start: 0.6548 (t80) cc_final: 0.5789 (t80) REVERT: A4 529 GLU cc_start: 0.6597 (mt-10) cc_final: 0.6317 (tp30) outliers start: 843 outliers final: 486 residues processed: 3399 average time/residue: 1.3137 time to fit residues: 7728.4990 Evaluate side-chains 3196 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 581 poor density : 2615 time to evaluate : 9.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 82 SER Chi-restraints excluded: chain D residue 91 ILE Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 243 THR Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 82 ASP Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 121 LEU Chi-restraints excluded: chain E residue 134 SER Chi-restraints excluded: chain E residue 153 SER Chi-restraints excluded: chain E residue 166 ARG Chi-restraints excluded: chain E residue 175 THR Chi-restraints excluded: chain E residue 184 ASN Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 297 VAL Chi-restraints excluded: chain E residue 304 LEU Chi-restraints excluded: chain E residue 318 THR Chi-restraints excluded: chain E residue 336 ASN Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 131 LYS Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 141 ILE Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 176 VAL Chi-restraints excluded: chain F residue 292 ASP Chi-restraints excluded: chain H residue 54 VAL Chi-restraints excluded: chain H residue 62 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 91 LYS Chi-restraints excluded: chain H residue 103 GLU Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 96 ILE Chi-restraints excluded: chain I residue 98 VAL Chi-restraints excluded: chain I residue 168 LEU Chi-restraints excluded: chain I residue 191 PHE Chi-restraints excluded: chain J residue 30 MET Chi-restraints excluded: chain J residue 46 ILE Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 84 GLN Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain J residue 147 SER Chi-restraints excluded: chain K residue 13 THR Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain L residue 33 GLN Chi-restraints excluded: chain L residue 42 ASP Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 125 THR Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain M residue 43 ARG Chi-restraints excluded: chain M residue 59 ARG Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 105 ILE Chi-restraints excluded: chain M residue 130 GLN Chi-restraints excluded: chain M residue 132 LEU Chi-restraints excluded: chain M residue 153 ASN Chi-restraints excluded: chain M residue 154 ILE Chi-restraints excluded: chain M residue 157 GLN Chi-restraints excluded: chain M residue 158 LEU Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 203 ARG Chi-restraints excluded: chain M residue 209 GLU Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 273 TRP Chi-restraints excluded: chain N residue 59 VAL Chi-restraints excluded: chain N residue 132 THR Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 166 ARG Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 181 HIS Chi-restraints excluded: chain N residue 199 ARG Chi-restraints excluded: chain N residue 214 THR Chi-restraints excluded: chain N residue 220 THR Chi-restraints excluded: chain N residue 224 LEU Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain O residue 26 ILE Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 42 ILE Chi-restraints excluded: chain O residue 59 LEU Chi-restraints excluded: chain O residue 60 ILE Chi-restraints excluded: chain O residue 104 TYR Chi-restraints excluded: chain O residue 110 ILE Chi-restraints excluded: chain O residue 128 ASN Chi-restraints excluded: chain O residue 130 LEU Chi-restraints excluded: chain P residue 50 ARG Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain P residue 97 ASN Chi-restraints excluded: chain P residue 122 VAL Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain P residue 162 SER Chi-restraints excluded: chain Q residue 79 GLU Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 220 LEU Chi-restraints excluded: chain Q residue 250 THR Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain S residue 64 VAL Chi-restraints excluded: chain S residue 116 ILE Chi-restraints excluded: chain S residue 131 GLU Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 142 THR Chi-restraints excluded: chain S residue 153 LEU Chi-restraints excluded: chain S residue 154 VAL Chi-restraints excluded: chain S residue 166 SER Chi-restraints excluded: chain T residue 47 ILE Chi-restraints excluded: chain T residue 82 TYR Chi-restraints excluded: chain T residue 146 THR Chi-restraints excluded: chain T residue 152 CYS Chi-restraints excluded: chain T residue 205 SER Chi-restraints excluded: chain T residue 209 VAL Chi-restraints excluded: chain T residue 211 THR Chi-restraints excluded: chain U residue 39 THR Chi-restraints excluded: chain U residue 76 SER Chi-restraints excluded: chain U residue 87 ILE Chi-restraints excluded: chain V residue 39 ILE Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 69 ASP Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 111 SER Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 171 ILE Chi-restraints excluded: chain V residue 177 THR Chi-restraints excluded: chain V residue 194 LEU Chi-restraints excluded: chain V residue 204 ILE Chi-restraints excluded: chain W residue 69 THR Chi-restraints excluded: chain W residue 70 GLN Chi-restraints excluded: chain W residue 86 ASN Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 20 ILE Chi-restraints excluded: chain X residue 64 ASP Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 75 SER Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain X residue 142 ASP Chi-restraints excluded: chain X residue 155 SER Chi-restraints excluded: chain X residue 196 ILE Chi-restraints excluded: chain Y residue 98 LEU Chi-restraints excluded: chain Y residue 136 VAL Chi-restraints excluded: chain Y residue 146 VAL Chi-restraints excluded: chain Y residue 175 ARG Chi-restraints excluded: chain Y residue 190 LEU Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 93 LYS Chi-restraints excluded: chain Z residue 99 VAL Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 124 LEU Chi-restraints excluded: chain Z residue 135 SER Chi-restraints excluded: chain Z residue 138 CYS Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain Z residue 145 LEU Chi-restraints excluded: chain 0 residue 85 ARG Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 107 ILE Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 0 residue 157 VAL Chi-restraints excluded: chain 0 residue 158 VAL Chi-restraints excluded: chain 1 residue 50 VAL Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 3 residue 94 LEU Chi-restraints excluded: chain 3 residue 98 SER Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 5 residue 67 VAL Chi-restraints excluded: chain 5 residue 94 HIS Chi-restraints excluded: chain 5 residue 106 ILE Chi-restraints excluded: chain 5 residue 111 CYS Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 180 ILE Chi-restraints excluded: chain 5 residue 187 LEU Chi-restraints excluded: chain 5 residue 208 THR Chi-restraints excluded: chain 5 residue 212 THR Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 225 SER Chi-restraints excluded: chain 5 residue 251 HIS Chi-restraints excluded: chain 5 residue 256 PHE Chi-restraints excluded: chain 5 residue 262 ILE Chi-restraints excluded: chain 5 residue 275 ASN Chi-restraints excluded: chain 5 residue 294 LEU Chi-restraints excluded: chain 5 residue 304 LEU Chi-restraints excluded: chain 5 residue 305 GLN Chi-restraints excluded: chain 5 residue 308 GLN Chi-restraints excluded: chain 5 residue 331 ASN Chi-restraints excluded: chain 5 residue 344 SER Chi-restraints excluded: chain 5 residue 345 VAL Chi-restraints excluded: chain 5 residue 371 LYS Chi-restraints excluded: chain 5 residue 373 LEU Chi-restraints excluded: chain 5 residue 381 LEU Chi-restraints excluded: chain 6 residue 37 ASN Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 151 LEU Chi-restraints excluded: chain 6 residue 255 LEU Chi-restraints excluded: chain 6 residue 265 ILE Chi-restraints excluded: chain 6 residue 302 ASP Chi-restraints excluded: chain 6 residue 316 LEU Chi-restraints excluded: chain 6 residue 328 THR Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 62 THR Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 67 VAL Chi-restraints excluded: chain 7 residue 73 THR Chi-restraints excluded: chain 7 residue 103 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 7 residue 182 ASP Chi-restraints excluded: chain 7 residue 184 VAL Chi-restraints excluded: chain 7 residue 252 VAL Chi-restraints excluded: chain 7 residue 259 ASP Chi-restraints excluded: chain 7 residue 263 VAL Chi-restraints excluded: chain 7 residue 301 SER Chi-restraints excluded: chain 8 residue 107 THR Chi-restraints excluded: chain 8 residue 128 GLU Chi-restraints excluded: chain 8 residue 147 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 122 THR Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 70 CYS Chi-restraints excluded: chain b residue 71 CYS Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 78 GLU Chi-restraints excluded: chain b residue 85 ARG Chi-restraints excluded: chain b residue 112 VAL Chi-restraints excluded: chain b residue 123 ASN Chi-restraints excluded: chain b residue 134 THR Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 53 CYS Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 65 ASN Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 88 LEU Chi-restraints excluded: chain c residue 136 CYS Chi-restraints excluded: chain c residue 203 LEU Chi-restraints excluded: chain c residue 220 ILE Chi-restraints excluded: chain c residue 227 GLU Chi-restraints excluded: chain c residue 235 ILE Chi-restraints excluded: chain c residue 255 SER Chi-restraints excluded: chain c residue 260 GLN Chi-restraints excluded: chain c residue 265 THR Chi-restraints excluded: chain c residue 269 LEU Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 307 PHE Chi-restraints excluded: chain c residue 310 ASN Chi-restraints excluded: chain d residue 128 TYR Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 192 SER Chi-restraints excluded: chain d residue 218 THR Chi-restraints excluded: chain d residue 221 THR Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain e residue 84 TYR Chi-restraints excluded: chain e residue 137 ILE Chi-restraints excluded: chain e residue 139 GLU Chi-restraints excluded: chain e residue 154 ASP Chi-restraints excluded: chain e residue 243 PHE Chi-restraints excluded: chain e residue 253 VAL Chi-restraints excluded: chain f residue 95 LEU Chi-restraints excluded: chain f residue 127 MET Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 166 PHE Chi-restraints excluded: chain g residue 57 ILE Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain g residue 107 MET Chi-restraints excluded: chain g residue 116 ASP Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain g residue 146 THR Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 138 SER Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 35 ARG Chi-restraints excluded: chain i residue 36 LEU Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 65 ASN Chi-restraints excluded: chain i residue 73 LEU Chi-restraints excluded: chain i residue 74 ILE Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 27 VAL Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain o residue 12 ILE Chi-restraints excluded: chain o residue 18 ILE Chi-restraints excluded: chain o residue 23 ARG Chi-restraints excluded: chain o residue 35 MET Chi-restraints excluded: chain o residue 50 SER Chi-restraints excluded: chain o residue 59 GLU Chi-restraints excluded: chain o residue 74 ILE Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 101 TRP Chi-restraints excluded: chain p residue 44 SER Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 105 LEU Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 129 ARG Chi-restraints excluded: chain p residue 157 MET Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 47 THR Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 102 SER Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 37 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 76 ASN Chi-restraints excluded: chain r residue 108 CYS Chi-restraints excluded: chain r residue 119 VAL Chi-restraints excluded: chain r residue 147 LEU Chi-restraints excluded: chain s residue 66 TRP Chi-restraints excluded: chain s residue 69 THR Chi-restraints excluded: chain s residue 92 MET Chi-restraints excluded: chain s residue 200 LEU Chi-restraints excluded: chain s residue 204 CYS Chi-restraints excluded: chain s residue 242 ARG Chi-restraints excluded: chain s residue 243 ILE Chi-restraints excluded: chain s residue 259 ILE Chi-restraints excluded: chain s residue 279 GLU Chi-restraints excluded: chain s residue 284 VAL Chi-restraints excluded: chain s residue 292 CYS Chi-restraints excluded: chain s residue 306 LEU Chi-restraints excluded: chain s residue 322 VAL Chi-restraints excluded: chain s residue 336 THR Chi-restraints excluded: chain s residue 362 THR Chi-restraints excluded: chain s residue 379 LEU Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 407 ASP Chi-restraints excluded: chain s residue 409 ASP Chi-restraints excluded: chain s residue 414 ASN Chi-restraints excluded: chain s residue 416 ASP Chi-restraints excluded: chain s residue 418 LEU Chi-restraints excluded: chain AB residue 186 THR Chi-restraints excluded: chain AB residue 198 THR Chi-restraints excluded: chain AB residue 207 VAL Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AB residue 226 ASN Chi-restraints excluded: chain AB residue 240 ASP Chi-restraints excluded: chain AB residue 246 VAL Chi-restraints excluded: chain AC residue 37 ASN Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AC residue 163 VAL Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 159 GLN Chi-restraints excluded: chain AD residue 161 SER Chi-restraints excluded: chain AD residue 202 SER Chi-restraints excluded: chain AD residue 207 ASP Chi-restraints excluded: chain AD residue 214 THR Chi-restraints excluded: chain AD residue 241 ILE Chi-restraints excluded: chain AD residue 247 VAL Chi-restraints excluded: chain AD residue 258 ILE Chi-restraints excluded: chain AD residue 289 THR Chi-restraints excluded: chain AD residue 295 SER Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 370 VAL Chi-restraints excluded: chain AD residue 386 SER Chi-restraints excluded: chain AD residue 413 THR Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 44 GLU Chi-restraints excluded: chain AE residue 95 LYS Chi-restraints excluded: chain AE residue 105 CYS Chi-restraints excluded: chain AF residue 90 VAL Chi-restraints excluded: chain AF residue 92 SER Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 193 ASP Chi-restraints excluded: chain AF residue 201 MET Chi-restraints excluded: chain AG residue 72 ASP Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 118 GLU Chi-restraints excluded: chain AG residue 172 LEU Chi-restraints excluded: chain AG residue 211 GLU Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 301 GLN Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 80 VAL Chi-restraints excluded: chain AH residue 97 LEU Chi-restraints excluded: chain AH residue 106 ILE Chi-restraints excluded: chain AH residue 119 THR Chi-restraints excluded: chain AH residue 120 LEU Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 149 THR Chi-restraints excluded: chain AH residue 160 ILE Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 100 VAL Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AI residue 172 VAL Chi-restraints excluded: chain AK residue 43 MET Chi-restraints excluded: chain AK residue 82 SER Chi-restraints excluded: chain AK residue 85 VAL Chi-restraints excluded: chain AK residue 110 VAL Chi-restraints excluded: chain AK residue 128 TRP Chi-restraints excluded: chain AL residue 97 MET Chi-restraints excluded: chain AL residue 132 LEU Chi-restraints excluded: chain AL residue 181 ILE Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AM residue 21 LEU Chi-restraints excluded: chain AM residue 33 ARG Chi-restraints excluded: chain AM residue 34 ILE Chi-restraints excluded: chain AM residue 35 VAL Chi-restraints excluded: chain AM residue 51 LEU Chi-restraints excluded: chain AM residue 53 SER Chi-restraints excluded: chain AM residue 60 SER Chi-restraints excluded: chain AM residue 69 ASN Chi-restraints excluded: chain AM residue 110 LEU Chi-restraints excluded: chain AM residue 118 VAL Chi-restraints excluded: chain AN residue 22 MET Chi-restraints excluded: chain AN residue 28 VAL Chi-restraints excluded: chain AN residue 31 THR Chi-restraints excluded: chain AN residue 56 GLN Chi-restraints excluded: chain AN residue 77 VAL Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AN residue 92 ILE Chi-restraints excluded: chain AN residue 95 VAL Chi-restraints excluded: chain AN residue 103 THR Chi-restraints excluded: chain AO residue 80 ASN Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 91 ARG Chi-restraints excluded: chain AO residue 95 ILE Chi-restraints excluded: chain AO residue 100 VAL Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 108 CYS Chi-restraints excluded: chain AO residue 115 VAL Chi-restraints excluded: chain AO residue 151 THR Chi-restraints excluded: chain AP residue 52 ILE Chi-restraints excluded: chain AP residue 56 ASN Chi-restraints excluded: chain AP residue 72 VAL Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AP residue 78 GLN Chi-restraints excluded: chain AP residue 130 LEU Chi-restraints excluded: chain AP residue 138 ILE Chi-restraints excluded: chain AP residue 140 TYR Chi-restraints excluded: chain AQ residue 16 GLU Chi-restraints excluded: chain AR residue 83 THR Chi-restraints excluded: chain AR residue 136 VAL Chi-restraints excluded: chain AR residue 165 ILE Chi-restraints excluded: chain AR residue 171 PHE Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 225 VAL Chi-restraints excluded: chain AR residue 230 LEU Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 267 TYR Chi-restraints excluded: chain AR residue 294 ILE Chi-restraints excluded: chain AS residue 7 GLU Chi-restraints excluded: chain AS residue 12 ILE Chi-restraints excluded: chain AS residue 16 THR Chi-restraints excluded: chain AS residue 25 LEU Chi-restraints excluded: chain AS residue 61 GLN Chi-restraints excluded: chain AS residue 66 HIS Chi-restraints excluded: chain AS residue 67 GLU Chi-restraints excluded: chain AS residue 108 LYS Chi-restraints excluded: chain AS residue 121 THR Chi-restraints excluded: chain AT residue 21 VAL Chi-restraints excluded: chain AT residue 45 ARG Chi-restraints excluded: chain AT residue 52 ILE Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 66 MET Chi-restraints excluded: chain AT residue 88 VAL Chi-restraints excluded: chain AT residue 98 ILE Chi-restraints excluded: chain AU residue 32 ASP Chi-restraints excluded: chain AU residue 34 LEU Chi-restraints excluded: chain AU residue 42 VAL Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 138 GLU Chi-restraints excluded: chain AU residue 153 LYS Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AU residue 168 ILE Chi-restraints excluded: chain AU residue 185 LYS Chi-restraints excluded: chain AU residue 196 LEU Chi-restraints excluded: chain AV residue 72 ILE Chi-restraints excluded: chain AV residue 77 ASP Chi-restraints excluded: chain AV residue 81 SER Chi-restraints excluded: chain AV residue 90 TYR Chi-restraints excluded: chain AV residue 110 HIS Chi-restraints excluded: chain AV residue 116 CYS Chi-restraints excluded: chain AV residue 123 ASP Chi-restraints excluded: chain AV residue 178 THR Chi-restraints excluded: chain AV residue 217 ASN Chi-restraints excluded: chain AV residue 240 LEU Chi-restraints excluded: chain AV residue 247 MET Chi-restraints excluded: chain AV residue 251 TRP Chi-restraints excluded: chain AV residue 266 VAL Chi-restraints excluded: chain AV residue 322 THR Chi-restraints excluded: chain AW residue 103 ARG Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 107 ILE Chi-restraints excluded: chain AW residue 135 GLN Chi-restraints excluded: chain AW residue 144 LEU Chi-restraints excluded: chain AW residue 159 ASP Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 75 LEU Chi-restraints excluded: chain AX residue 77 THR Chi-restraints excluded: chain AX residue 79 PHE Chi-restraints excluded: chain AX residue 108 LEU Chi-restraints excluded: chain AX residue 122 ILE Chi-restraints excluded: chain AX residue 165 CYS Chi-restraints excluded: chain AX residue 182 LEU Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 279 LYS Chi-restraints excluded: chain AX residue 302 HIS Chi-restraints excluded: chain AX residue 313 THR Chi-restraints excluded: chain AX residue 345 VAL Chi-restraints excluded: chain AX residue 349 ASN Chi-restraints excluded: chain AX residue 383 LEU Chi-restraints excluded: chain AX residue 391 LEU Chi-restraints excluded: chain AY residue 334 LEU Chi-restraints excluded: chain AY residue 366 VAL Chi-restraints excluded: chain AZ residue 33 VAL Chi-restraints excluded: chain AZ residue 42 LEU Chi-restraints excluded: chain AZ residue 57 THR Chi-restraints excluded: chain A0 residue 50 LEU Chi-restraints excluded: chain A0 residue 91 GLU Chi-restraints excluded: chain A0 residue 164 VAL Chi-restraints excluded: chain A0 residue 198 MET Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 133 TRP Chi-restraints excluded: chain A1 residue 140 ASP Chi-restraints excluded: chain A1 residue 147 PHE Chi-restraints excluded: chain A1 residue 170 VAL Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 181 ASN Chi-restraints excluded: chain A1 residue 202 THR Chi-restraints excluded: chain A1 residue 209 THR Chi-restraints excluded: chain A1 residue 247 ASP Chi-restraints excluded: chain A1 residue 249 GLU Chi-restraints excluded: chain A1 residue 255 ASN Chi-restraints excluded: chain A1 residue 297 VAL Chi-restraints excluded: chain A1 residue 322 VAL Chi-restraints excluded: chain A2 residue 12 ARG Chi-restraints excluded: chain A2 residue 24 ASN Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 61 PHE Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 128 LYS Chi-restraints excluded: chain A3 residue 153 LEU Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 78 VAL Chi-restraints excluded: chain A4 residue 88 VAL Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A4 residue 105 SER Chi-restraints excluded: chain A4 residue 415 PHE Chi-restraints excluded: chain A4 residue 420 MET Chi-restraints excluded: chain A4 residue 472 ASP Chi-restraints excluded: chain A4 residue 475 LEU Chi-restraints excluded: chain A4 residue 478 TYR Chi-restraints excluded: chain A4 residue 481 LEU Chi-restraints excluded: chain A4 residue 500 LEU Chi-restraints excluded: chain A4 residue 508 VAL Chi-restraints excluded: chain A4 residue 526 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 1323 optimal weight: 6.9990 chunk 1006 optimal weight: 0.7980 chunk 694 optimal weight: 1.9990 chunk 148 optimal weight: 10.0000 chunk 639 optimal weight: 0.8980 chunk 899 optimal weight: 0.9980 chunk 1343 optimal weight: 4.9990 chunk 1422 optimal weight: 20.0000 chunk 702 optimal weight: 0.7980 chunk 1273 optimal weight: 6.9990 chunk 383 optimal weight: 3.9990 overall best weight: 1.0982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 235 GLN E 174 GLN E 184 ASN F 153 HIS ** F 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 93 ASN ** I 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 GLN L 52 HIS L 111 ASN M 157 GLN ** M 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 198 GLN O 154 GLN ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 252 GLN Q 258 GLN ** S 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 62 GLN V 35 ASN 3 154 GLN ** 5 289 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 66 GLN 6 174 HIS ** 6 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 298 GLN b 127 GLN c 260 GLN d 207 ASN ** e 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 175 GLN e 198 ASN e 271 GLN f 175 GLN ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 51 GLN q 119 GLN ** r 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 127 ASN AD 196 ASN ** AE 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AG 156 GLN AG 171 ASN AG 220 GLN AH 133 GLN AI 96 GLN AK 28 HIS AM 75 HIS AO 125 GLN ** AQ 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AT 51 ASN ** AV 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 106 HIS AX 164 ASN ** AX 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 331 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AY 372 HIS AZ 56 HIS A1 181 ASN ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 15 ASN A4 455 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7500 moved from start: 0.4436 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 166840 Z= 0.180 Angle : 0.663 15.232 237152 Z= 0.332 Chirality : 0.039 0.294 28018 Planarity : 0.005 0.078 21290 Dihedral : 21.784 179.990 51554 Min Nonbonded Distance : 1.839 Molprobity Statistics. All-atom Clashscore : 11.28 Ramachandran Plot: Outliers : 0.62 % Allowed : 5.80 % Favored : 93.59 % Rotamer: Outliers : 5.58 % Allowed : 21.70 % Favored : 72.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.18 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.08), residues: 12628 helix: 2.50 (0.07), residues: 4913 sheet: -1.41 (0.13), residues: 1454 loop : -1.67 (0.08), residues: 6261 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.001 TRPAV 198 HIS 0.015 0.001 HISAZ 56 PHE 0.023 0.002 PHEAG 315 TYR 0.043 0.002 TYRAR 250 ARG 0.013 0.000 ARGAB 169 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3462 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 633 poor density : 2829 time to evaluate : 9.100 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: D 101 LYS cc_start: 0.8245 (mttt) cc_final: 0.7906 (mtmt) REVERT: D 115 GLU cc_start: 0.8756 (mp0) cc_final: 0.8321 (mp0) REVERT: D 118 LYS cc_start: 0.7271 (mptt) cc_final: 0.6925 (mmpt) REVERT: D 128 GLN cc_start: 0.8215 (tt0) cc_final: 0.7839 (tt0) REVERT: D 163 ILE cc_start: 0.8046 (mt) cc_final: 0.7648 (mm) REVERT: D 237 LEU cc_start: 0.8041 (mt) cc_final: 0.7662 (mm) REVERT: D 248 SER cc_start: 0.8485 (t) cc_final: 0.8216 (p) REVERT: E 84 PRO cc_start: 0.8776 (Cg_endo) cc_final: 0.8491 (Cg_exo) REVERT: E 141 LYS cc_start: 0.7324 (tttt) cc_final: 0.7000 (tppt) REVERT: E 163 GLU cc_start: 0.7455 (mt-10) cc_final: 0.7112 (tp30) REVERT: E 257 MET cc_start: 0.9205 (mtt) cc_final: 0.8986 (mtt) REVERT: E 279 LYS cc_start: 0.7651 (tttt) cc_final: 0.6970 (tptt) REVERT: E 288 SER cc_start: 0.8944 (m) cc_final: 0.8618 (p) REVERT: E 293 LYS cc_start: 0.7704 (mttt) cc_final: 0.7498 (mtpt) REVERT: E 319 TYR cc_start: 0.8762 (t80) cc_final: 0.8537 (t80) REVERT: E 331 ASP cc_start: 0.8720 (OUTLIER) cc_final: 0.8164 (p0) REVERT: F 60 ARG cc_start: 0.8236 (mpp80) cc_final: 0.7277 (mmt180) REVERT: F 63 GLN cc_start: 0.8882 (mt0) cc_final: 0.8371 (mm-40) REVERT: F 73 GLU cc_start: 0.7627 (tm-30) cc_final: 0.7053 (tm-30) REVERT: F 75 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7814 (mt-10) REVERT: F 81 ASP cc_start: 0.7584 (p0) cc_final: 0.7278 (p0) REVERT: F 108 ARG cc_start: 0.8663 (OUTLIER) cc_final: 0.6417 (tmt90) REVERT: F 135 ARG cc_start: 0.8546 (mtt90) cc_final: 0.7938 (mtp85) REVERT: F 137 ARG cc_start: 0.8263 (OUTLIER) cc_final: 0.7587 (ptp-170) REVERT: F 194 GLU cc_start: 0.6881 (mt-10) cc_final: 0.6400 (mt-10) REVERT: F 208 HIS cc_start: 0.8489 (t-90) cc_final: 0.7939 (t-170) REVERT: F 249 ASN cc_start: 0.7966 (p0) cc_final: 0.7437 (p0) REVERT: F 272 LYS cc_start: 0.7971 (mptt) cc_final: 0.7750 (mmmt) REVERT: H 70 LYS cc_start: 0.8277 (mttt) cc_final: 0.7364 (ttpt) REVERT: H 84 GLU cc_start: 0.7466 (tt0) cc_final: 0.7016 (tt0) REVERT: H 89 ARG cc_start: 0.7670 (ttt180) cc_final: 0.7050 (ttm-80) REVERT: I 61 HIS cc_start: 0.8352 (t-90) cc_final: 0.8115 (t-90) REVERT: I 81 LEU cc_start: 0.7369 (tm) cc_final: 0.7047 (pp) REVERT: I 90 PHE cc_start: 0.6490 (OUTLIER) cc_final: 0.6245 (t80) REVERT: J 112 VAL cc_start: 0.7730 (t) cc_final: 0.7348 (p) REVERT: J 116 HIS cc_start: 0.6431 (OUTLIER) cc_final: 0.5832 (t70) REVERT: K 52 ASP cc_start: 0.8369 (t0) cc_final: 0.8046 (t0) REVERT: K 88 ARG cc_start: 0.8287 (mtt90) cc_final: 0.7696 (mmp80) REVERT: K 89 GLN cc_start: 0.8969 (mt0) cc_final: 0.8421 (mt0) REVERT: K 97 LEU cc_start: 0.8696 (OUTLIER) cc_final: 0.8488 (mt) REVERT: K 135 GLU cc_start: 0.7924 (tp30) cc_final: 0.7467 (tp30) REVERT: K 143 GLU cc_start: 0.7386 (mt-10) cc_final: 0.7153 (mt-10) REVERT: K 147 GLN cc_start: 0.8262 (mt0) cc_final: 0.7945 (mt0) REVERT: K 176 TYR cc_start: 0.7342 (t80) cc_final: 0.7069 (t80) REVERT: L 113 ASN cc_start: 0.8636 (t0) cc_final: 0.8215 (m-40) REVERT: L 118 ARG cc_start: 0.8331 (mtp85) cc_final: 0.8040 (mtp85) REVERT: M 11 ARG cc_start: 0.7318 (mtt180) cc_final: 0.6357 (ttp-170) REVERT: M 23 SER cc_start: 0.8521 (p) cc_final: 0.8198 (t) REVERT: M 91 ARG cc_start: 0.8278 (mtt90) cc_final: 0.7868 (mtm110) REVERT: M 111 ASP cc_start: 0.7299 (t0) cc_final: 0.7017 (t0) REVERT: M 117 ASP cc_start: 0.6677 (t0) cc_final: 0.6162 (t0) REVERT: M 151 LYS cc_start: 0.8867 (tttt) cc_final: 0.7776 (mmtt) REVERT: M 154 ILE cc_start: 0.8499 (mt) cc_final: 0.8294 (tt) REVERT: M 157 GLN cc_start: 0.8621 (mp10) cc_final: 0.7646 (mm-40) REVERT: M 158 LEU cc_start: 0.7709 (OUTLIER) cc_final: 0.7427 (mp) REVERT: M 161 GLU cc_start: 0.7497 (pm20) cc_final: 0.7182 (tt0) REVERT: M 162 LEU cc_start: 0.6983 (OUTLIER) cc_final: 0.6638 (tt) REVERT: M 208 GLU cc_start: 0.8152 (mp0) cc_final: 0.7873 (mp0) REVERT: M 209 GLU cc_start: 0.8546 (OUTLIER) cc_final: 0.7950 (pt0) REVERT: M 273 TRP cc_start: 0.7507 (OUTLIER) cc_final: 0.7052 (m-10) REVERT: N 150 TYR cc_start: 0.8932 (m-80) cc_final: 0.8626 (m-80) REVERT: N 166 ARG cc_start: 0.7035 (OUTLIER) cc_final: 0.5420 (mmt180) REVERT: N 170 GLU cc_start: 0.8721 (mt-10) cc_final: 0.8457 (mp0) REVERT: N 173 GLN cc_start: 0.7965 (tp40) cc_final: 0.7204 (tp40) REVERT: N 204 GLU cc_start: 0.8478 (mm-30) cc_final: 0.8118 (mm-30) REVERT: N 208 ASN cc_start: 0.7385 (m-40) cc_final: 0.7112 (m110) REVERT: N 223 MET cc_start: 0.8900 (mmm) cc_final: 0.7895 (mmm) REVERT: O 53 ARG cc_start: 0.7341 (OUTLIER) cc_final: 0.7134 (ttm170) REVERT: O 61 ASP cc_start: 0.7980 (m-30) cc_final: 0.7722 (m-30) REVERT: P 50 ARG cc_start: 0.7580 (OUTLIER) cc_final: 0.7199 (ptt-90) REVERT: P 79 ARG cc_start: 0.8102 (OUTLIER) cc_final: 0.7584 (ptm160) REVERT: P 141 ASN cc_start: 0.8627 (OUTLIER) cc_final: 0.8235 (m-40) REVERT: P 173 GLU cc_start: 0.8311 (tt0) cc_final: 0.7704 (tp30) REVERT: Q 111 PHE cc_start: 0.9044 (p90) cc_final: 0.8583 (p90) REVERT: Q 131 SER cc_start: 0.8221 (m) cc_final: 0.7832 (p) REVERT: Q 180 GLU cc_start: 0.7604 (mt-10) cc_final: 0.6911 (mm-30) REVERT: Q 224 MET cc_start: 0.8909 (mmm) cc_final: 0.8236 (tpp) REVERT: Q 253 GLN cc_start: 0.8346 (mm-40) cc_final: 0.8019 (mt0) REVERT: Q 254 MET cc_start: 0.7546 (tpp) cc_final: 0.7134 (mpp) REVERT: Q 266 GLU cc_start: 0.8676 (tt0) cc_final: 0.8111 (pt0) REVERT: Q 268 ASP cc_start: 0.8187 (t0) cc_final: 0.7809 (t0) REVERT: R 40 ARG cc_start: 0.8056 (ttm-80) cc_final: 0.7797 (ttm-80) REVERT: S 111 GLU cc_start: 0.8782 (mt-10) cc_final: 0.8421 (mt-10) REVERT: S 144 LEU cc_start: 0.8583 (pt) cc_final: 0.8346 (pp) REVERT: S 151 LYS cc_start: 0.7693 (mtpp) cc_final: 0.7400 (mtpt) REVERT: S 162 GLU cc_start: 0.7914 (pt0) cc_final: 0.7535 (pt0) REVERT: S 176 LYS cc_start: 0.8291 (mttt) cc_final: 0.8078 (mtmt) REVERT: T 63 LEU cc_start: 0.6751 (mp) cc_final: 0.6251 (tt) REVERT: T 110 ASP cc_start: 0.8576 (p0) cc_final: 0.8258 (p0) REVERT: T 123 GLU cc_start: 0.7393 (mt-10) cc_final: 0.7183 (mt-10) REVERT: T 133 ASN cc_start: 0.8425 (t0) cc_final: 0.7821 (t0) REVERT: T 163 ARG cc_start: 0.5825 (OUTLIER) cc_final: 0.5282 (mtt180) REVERT: U 4 ASN cc_start: 0.8436 (m-40) cc_final: 0.8105 (m-40) REVERT: U 79 ARG cc_start: 0.8012 (ttm170) cc_final: 0.7405 (ttp80) REVERT: U 83 ARG cc_start: 0.8168 (mtt-85) cc_final: 0.7646 (mtm180) REVERT: U 88 LYS cc_start: 0.8433 (tptt) cc_final: 0.8056 (tptt) REVERT: V 33 ARG cc_start: 0.7600 (ttt180) cc_final: 0.6847 (tmt-80) REVERT: V 40 ARG cc_start: 0.8231 (OUTLIER) cc_final: 0.7432 (mtp-110) REVERT: V 57 PHE cc_start: 0.6908 (m-80) cc_final: 0.6522 (m-80) REVERT: V 95 TYR cc_start: 0.8156 (m-80) cc_final: 0.6799 (m-80) REVERT: V 98 ILE cc_start: 0.8296 (tt) cc_final: 0.7807 (pt) REVERT: V 108 MET cc_start: 0.8222 (OUTLIER) cc_final: 0.6206 (tmt) REVERT: V 118 ARG cc_start: 0.7662 (mtp85) cc_final: 0.7261 (mtp85) REVERT: V 119 GLN cc_start: 0.7545 (mt0) cc_final: 0.6689 (mm110) REVERT: V 129 LYS cc_start: 0.5739 (tptt) cc_final: 0.5208 (mttt) REVERT: V 204 ILE cc_start: 0.8215 (mt) cc_final: 0.7877 (pt) REVERT: V 207 THR cc_start: 0.8340 (p) cc_final: 0.8106 (p) REVERT: V 211 LYS cc_start: 0.8629 (tptt) cc_final: 0.7925 (mttp) REVERT: W 70 GLN cc_start: 0.8439 (OUTLIER) cc_final: 0.5628 (pp30) REVERT: W 109 ARG cc_start: 0.7998 (mtt180) cc_final: 0.6906 (ptt-90) REVERT: W 143 LYS cc_start: 0.8624 (mttt) cc_final: 0.8354 (mttm) REVERT: X 9 TRP cc_start: 0.8743 (p-90) cc_final: 0.8192 (p-90) REVERT: X 76 GLN cc_start: 0.8964 (mm110) cc_final: 0.8606 (mm-40) REVERT: X 83 GLU cc_start: 0.8433 (OUTLIER) cc_final: 0.7731 (pt0) REVERT: X 173 ASP cc_start: 0.7794 (m-30) cc_final: 0.7480 (m-30) REVERT: X 221 LYS cc_start: 0.8781 (mtpt) cc_final: 0.7737 (tmmt) REVERT: Y 70 ASP cc_start: 0.8178 (t0) cc_final: 0.7786 (t0) REVERT: Y 79 VAL cc_start: 0.8807 (t) cc_final: 0.8569 (m) REVERT: Y 107 LYS cc_start: 0.8196 (mtmt) cc_final: 0.7944 (mttt) REVERT: Y 115 LEU cc_start: 0.8222 (tp) cc_final: 0.7939 (tp) REVERT: Y 175 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.8218 (mtm-85) REVERT: Y 192 LYS cc_start: 0.8517 (tttt) cc_final: 0.8150 (ttpt) REVERT: Y 224 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7479 (pt0) REVERT: Y 225 ASN cc_start: 0.7977 (t0) cc_final: 0.7712 (t0) REVERT: Z 145 LEU cc_start: 0.7622 (OUTLIER) cc_final: 0.7131 (tt) REVERT: Z 146 VAL cc_start: 0.8685 (t) cc_final: 0.8431 (p) REVERT: 0 85 ARG cc_start: 0.8332 (OUTLIER) cc_final: 0.7096 (mtt90) REVERT: 0 102 LYS cc_start: 0.8136 (mttt) cc_final: 0.7794 (mmmm) REVERT: 0 106 ASN cc_start: 0.8313 (m-40) cc_final: 0.8001 (m-40) REVERT: 0 136 GLU cc_start: 0.8358 (mm-30) cc_final: 0.8033 (mm-30) REVERT: 0 168 GLN cc_start: 0.6733 (tm-30) cc_final: 0.5752 (pp30) REVERT: 0 176 GLU cc_start: 0.8423 (mp0) cc_final: 0.7961 (tm-30) REVERT: 1 52 GLN cc_start: 0.6787 (mt0) cc_final: 0.6378 (mm-40) REVERT: 1 60 LYS cc_start: 0.8709 (mttt) cc_final: 0.8414 (tttt) REVERT: 3 101 LYS cc_start: 0.8521 (mmmt) cc_final: 0.7981 (mmmm) REVERT: 3 170 ASN cc_start: 0.8196 (m-40) cc_final: 0.7645 (m110) REVERT: 3 172 TYR cc_start: 0.8905 (m-10) cc_final: 0.8613 (m-10) REVERT: 3 185 ASN cc_start: 0.8661 (OUTLIER) cc_final: 0.7975 (t0) REVERT: 3 187 LYS cc_start: 0.8201 (mttp) cc_final: 0.7459 (mtmm) REVERT: 5 83 LYS cc_start: 0.6881 (ptpp) cc_final: 0.6328 (ttmt) REVERT: 5 87 PHE cc_start: 0.8879 (m-80) cc_final: 0.8568 (m-80) REVERT: 5 112 ARG cc_start: 0.8520 (OUTLIER) cc_final: 0.6459 (ttp80) REVERT: 5 114 LEU cc_start: 0.9138 (tt) cc_final: 0.8775 (tp) REVERT: 5 115 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7373 (mm-30) REVERT: 5 157 VAL cc_start: 0.8428 (t) cc_final: 0.8209 (t) REVERT: 5 172 LYS cc_start: 0.7324 (mtpt) cc_final: 0.7062 (mmtt) REVERT: 5 304 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7040 (mm) REVERT: 5 308 GLN cc_start: 0.8249 (OUTLIER) cc_final: 0.7257 (mt0) REVERT: 5 328 LEU cc_start: 0.7182 (tp) cc_final: 0.6848 (mt) REVERT: 5 329 TYR cc_start: 0.7762 (m-80) cc_final: 0.7059 (m-80) REVERT: 5 331 ASN cc_start: 0.7877 (p0) cc_final: 0.7227 (t0) REVERT: 5 334 LYS cc_start: 0.6653 (pttm) cc_final: 0.5878 (ptpp) REVERT: 5 377 ASP cc_start: 0.7813 (m-30) cc_final: 0.7357 (m-30) REVERT: 5 384 GLN cc_start: 0.7735 (tp-100) cc_final: 0.7051 (tp-100) REVERT: 5 412 ARG cc_start: 0.7989 (mtm-85) cc_final: 0.7562 (mtp-110) REVERT: 6 136 ARG cc_start: 0.7605 (mtp-110) cc_final: 0.7239 (mmm-85) REVERT: 6 153 GLU cc_start: 0.8673 (mm-30) cc_final: 0.8431 (mm-30) REVERT: 6 191 ASN cc_start: 0.7926 (t0) cc_final: 0.7547 (t0) REVERT: 6 203 GLU cc_start: 0.7427 (mt-10) cc_final: 0.7144 (mm-30) REVERT: 6 229 ASP cc_start: 0.6880 (p0) cc_final: 0.6600 (p0) REVERT: 6 232 TYR cc_start: 0.4469 (m-10) cc_final: 0.4232 (m-80) REVERT: 7 51 GLU cc_start: 0.7981 (tp30) cc_final: 0.7657 (tp30) REVERT: 7 55 GLN cc_start: 0.6931 (mm-40) cc_final: 0.6537 (mm-40) REVERT: 7 61 ARG cc_start: 0.7483 (mmp80) cc_final: 0.6120 (ptp90) REVERT: 7 63 GLU cc_start: 0.8474 (tt0) cc_final: 0.8070 (mt-10) REVERT: 7 81 MET cc_start: 0.8218 (mmm) cc_final: 0.7942 (mmp) REVERT: 7 99 TYR cc_start: 0.8215 (m-80) cc_final: 0.6929 (m-80) REVERT: 7 142 TYR cc_start: 0.8354 (t80) cc_final: 0.8124 (t80) REVERT: 7 143 TRP cc_start: 0.8910 (OUTLIER) cc_final: 0.8360 (t-100) REVERT: 7 166 LEU cc_start: 0.8353 (mt) cc_final: 0.7939 (mt) REVERT: 7 176 SER cc_start: 0.9082 (t) cc_final: 0.8818 (p) REVERT: 7 180 CYS cc_start: 0.8373 (m) cc_final: 0.7867 (m) REVERT: 7 181 TYR cc_start: 0.7650 (t80) cc_final: 0.7285 (t80) REVERT: 7 205 ASP cc_start: 0.8115 (m-30) cc_final: 0.7658 (t0) REVERT: 7 220 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7411 (tt0) REVERT: 7 241 GLU cc_start: 0.6978 (mt-10) cc_final: 0.6652 (mt-10) REVERT: 7 243 LYS cc_start: 0.8394 (mmtt) cc_final: 0.8163 (mtmt) REVERT: 7 260 PHE cc_start: 0.7508 (t80) cc_final: 0.6771 (t80) REVERT: 7 262 ASP cc_start: 0.8339 (t0) cc_final: 0.7378 (m-30) REVERT: 8 128 GLU cc_start: 0.7853 (mt-10) cc_final: 0.7576 (tp30) REVERT: 8 172 GLU cc_start: 0.7093 (mt-10) cc_final: 0.6634 (tp30) REVERT: 9 46 SER cc_start: 0.8927 (t) cc_final: 0.8454 (p) REVERT: 9 134 ASN cc_start: 0.8247 (m110) cc_final: 0.7857 (m110) REVERT: a 54 ASP cc_start: 0.8637 (m-30) cc_final: 0.8429 (p0) REVERT: a 113 SER cc_start: 0.8257 (m) cc_final: 0.7866 (m) REVERT: a 134 LYS cc_start: 0.7361 (ttmt) cc_final: 0.7069 (tttm) REVERT: b 50 GLU cc_start: 0.8294 (mm-30) cc_final: 0.7995 (mm-30) REVERT: b 85 ARG cc_start: 0.8199 (OUTLIER) cc_final: 0.7455 (mtp180) REVERT: b 123 ASN cc_start: 0.8393 (m-40) cc_final: 0.8099 (p0) REVERT: b 141 ARG cc_start: 0.7954 (ttm-80) cc_final: 0.7604 (ttm110) REVERT: c 44 GLU cc_start: 0.7018 (OUTLIER) cc_final: 0.6670 (mm-30) REVERT: c 65 ASN cc_start: 0.7457 (OUTLIER) cc_final: 0.6580 (p0) REVERT: c 68 TYR cc_start: 0.8149 (t80) cc_final: 0.7872 (t80) REVERT: c 99 LYS cc_start: 0.8288 (mttt) cc_final: 0.8053 (tttt) REVERT: c 136 CYS cc_start: 0.7105 (m) cc_final: 0.6877 (m) REVERT: c 154 LYS cc_start: 0.8599 (mttt) cc_final: 0.7859 (tppt) REVERT: c 158 ASP cc_start: 0.8184 (m-30) cc_final: 0.7691 (t0) REVERT: c 203 LEU cc_start: 0.8195 (OUTLIER) cc_final: 0.7897 (tt) REVERT: c 227 GLU cc_start: 0.8387 (OUTLIER) cc_final: 0.8054 (pm20) REVERT: c 233 LYS cc_start: 0.7746 (pttt) cc_final: 0.7359 (mtmm) REVERT: c 270 TYR cc_start: 0.8281 (m-80) cc_final: 0.7380 (m-80) REVERT: c 309 GLU cc_start: 0.8082 (mm-30) cc_final: 0.7685 (mm-30) REVERT: d 150 LEU cc_start: 0.6729 (OUTLIER) cc_final: 0.6501 (mp) REVERT: d 172 MET cc_start: 0.7519 (ptm) cc_final: 0.6327 (mtt) REVERT: d 190 GLU cc_start: 0.6859 (mt-10) cc_final: 0.6099 (tt0) REVERT: d 235 GLN cc_start: 0.7461 (mp10) cc_final: 0.7240 (mp10) REVERT: d 250 LYS cc_start: 0.7467 (tmtt) cc_final: 0.7229 (tmtt) REVERT: e 68 GLU cc_start: 0.8860 (tp30) cc_final: 0.8036 (mt-10) REVERT: e 84 TYR cc_start: 0.5331 (OUTLIER) cc_final: 0.4955 (p90) REVERT: e 126 GLN cc_start: 0.7020 (pt0) cc_final: 0.6429 (pp30) REVERT: e 173 LEU cc_start: 0.6638 (tp) cc_final: 0.6193 (tt) REVERT: e 185 ARG cc_start: 0.6236 (mmm-85) cc_final: 0.5969 (mmm-85) REVERT: f 58 LYS cc_start: 0.7770 (mttt) cc_final: 0.7437 (mtmm) REVERT: f 88 TYR cc_start: 0.7543 (m-10) cc_final: 0.7093 (m-80) REVERT: f 99 ASP cc_start: 0.6985 (m-30) cc_final: 0.6418 (t0) REVERT: f 154 GLU cc_start: 0.6914 (mt-10) cc_final: 0.6558 (mt-10) REVERT: f 166 PHE cc_start: 0.5801 (OUTLIER) cc_final: 0.5600 (t80) REVERT: f 188 GLU cc_start: 0.5454 (mp0) cc_final: 0.4812 (pm20) REVERT: g 49 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7478 (mm-30) REVERT: g 81 ASN cc_start: 0.8141 (p0) cc_final: 0.7561 (t0) REVERT: g 126 ASP cc_start: 0.8475 (OUTLIER) cc_final: 0.8212 (m-30) REVERT: h 103 HIS cc_start: 0.8185 (m-70) cc_final: 0.7758 (m-70) REVERT: i 35 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.8234 (ptm-80) REVERT: j 46 LEU cc_start: 0.8589 (mt) cc_final: 0.8319 (mt) REVERT: j 48 ASP cc_start: 0.8858 (m-30) cc_final: 0.8413 (m-30) REVERT: j 61 LYS cc_start: 0.7058 (OUTLIER) cc_final: 0.6654 (mptt) REVERT: j 85 ASP cc_start: 0.7933 (m-30) cc_final: 0.7539 (m-30) REVERT: j 100 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7576 (mm-30) REVERT: k 67 LEU cc_start: 0.5272 (mp) cc_final: 0.4879 (mp) REVERT: l 125 ASN cc_start: 0.8541 (m-40) cc_final: 0.8302 (m110) REVERT: l 129 HIS cc_start: 0.7549 (t-90) cc_final: 0.7259 (t70) REVERT: m 77 MET cc_start: 0.6315 (tmm) cc_final: 0.6069 (tmm) REVERT: o 35 MET cc_start: 0.8113 (mmm) cc_final: 0.7584 (tpp) REVERT: o 39 LEU cc_start: 0.8486 (mt) cc_final: 0.8122 (mp) REVERT: o 42 GLU cc_start: 0.8275 (tp30) cc_final: 0.7847 (tt0) REVERT: o 44 GLU cc_start: 0.8518 (OUTLIER) cc_final: 0.8214 (tp30) REVERT: o 59 GLU cc_start: 0.8765 (OUTLIER) cc_final: 0.8094 (pp20) REVERT: o 81 LYS cc_start: 0.7484 (ttpt) cc_final: 0.7171 (ttpt) REVERT: p 104 HIS cc_start: 0.8252 (t-170) cc_final: 0.8003 (t-90) REVERT: p 117 GLN cc_start: 0.7188 (mm-40) cc_final: 0.6872 (mm-40) REVERT: p 124 LYS cc_start: 0.9102 (OUTLIER) cc_final: 0.8584 (pttm) REVERT: q 43 GLU cc_start: 0.5891 (OUTLIER) cc_final: 0.3937 (mm-30) REVERT: q 49 ARG cc_start: 0.6690 (mtt180) cc_final: 0.6322 (mtt90) REVERT: q 50 TRP cc_start: 0.7624 (p-90) cc_final: 0.6650 (p-90) REVERT: q 88 GLU cc_start: 0.7704 (tt0) cc_final: 0.7187 (tm-30) REVERT: q 90 ARG cc_start: 0.7962 (mtt180) cc_final: 0.7222 (mmp-170) REVERT: q 110 GLU cc_start: 0.7255 (pt0) cc_final: 0.6909 (pp20) REVERT: q 114 ARG cc_start: 0.6711 (ttt90) cc_final: 0.6448 (ttm170) REVERT: r 69 GLN cc_start: 0.8446 (mm-40) cc_final: 0.8072 (mp10) REVERT: r 81 TYR cc_start: 0.8865 (p90) cc_final: 0.6727 (p90) REVERT: r 103 LYS cc_start: 0.8370 (mttt) cc_final: 0.8031 (tttp) REVERT: r 154 TRP cc_start: 0.8888 (m100) cc_final: 0.8557 (m100) REVERT: r 164 LYS cc_start: 0.8541 (mttt) cc_final: 0.8201 (mttp) REVERT: r 170 ASN cc_start: 0.8981 (t0) cc_final: 0.8671 (t0) REVERT: r 173 ARG cc_start: 0.8357 (mtt-85) cc_final: 0.7973 (mmm-85) REVERT: r 183 ASP cc_start: 0.8127 (m-30) cc_final: 0.7787 (p0) REVERT: s 92 MET cc_start: 0.8084 (OUTLIER) cc_final: 0.7586 (ptm) REVERT: s 143 ARG cc_start: 0.7896 (ttt180) cc_final: 0.7480 (ttp-110) REVERT: s 161 ARG cc_start: 0.7618 (ttt180) cc_final: 0.7304 (ptm-80) REVERT: s 165 ARG cc_start: 0.8382 (ttt180) cc_final: 0.7916 (ttm110) REVERT: s 168 GLU cc_start: 0.7496 (tt0) cc_final: 0.6913 (mt-10) REVERT: s 170 GLU cc_start: 0.8329 (tm-30) cc_final: 0.7769 (mp0) REVERT: s 200 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.8130 (tt) REVERT: s 201 ASP cc_start: 0.8469 (m-30) cc_final: 0.7940 (m-30) REVERT: s 227 ASP cc_start: 0.6987 (t70) cc_final: 0.6695 (t70) REVERT: s 321 GLU cc_start: 0.8698 (mm-30) cc_final: 0.8389 (mm-30) REVERT: s 373 GLN cc_start: 0.8583 (OUTLIER) cc_final: 0.6834 (tm-30) REVERT: s 403 GLU cc_start: 0.8825 (tp30) cc_final: 0.8439 (tp30) REVERT: s 404 THR cc_start: 0.7884 (OUTLIER) cc_final: 0.7631 (p) REVERT: s 411 LYS cc_start: 0.8136 (tmtt) cc_final: 0.7882 (tmtt) REVERT: s 423 HIS cc_start: 0.8246 (m-70) cc_final: 0.7754 (m90) REVERT: AB 77 GLU cc_start: 0.8177 (tm-30) cc_final: 0.7822 (tm-30) REVERT: AB 86 ASP cc_start: 0.8730 (m-30) cc_final: 0.8451 (m-30) REVERT: AB 117 ASP cc_start: 0.8654 (t0) cc_final: 0.8352 (t0) REVERT: AB 126 GLN cc_start: 0.7999 (tp40) cc_final: 0.7666 (tp40) REVERT: AB 204 GLU cc_start: 0.8072 (tt0) cc_final: 0.7770 (tt0) REVERT: AB 249 TYR cc_start: 0.8130 (m-80) cc_final: 0.7856 (m-80) REVERT: AC 111 LYS cc_start: 0.6490 (mttt) cc_final: 0.6207 (mttt) REVERT: AD 165 GLN cc_start: 0.4751 (tt0) cc_final: 0.4500 (tt0) REVERT: AD 177 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7205 (mm-30) REVERT: AD 194 SER cc_start: 0.8547 (m) cc_final: 0.8163 (p) REVERT: AD 237 ARG cc_start: 0.7786 (ptp-170) cc_final: 0.7469 (mtp180) REVERT: AD 304 LYS cc_start: 0.7840 (ttmm) cc_final: 0.7559 (tttp) REVERT: AD 332 MET cc_start: 0.8654 (ptm) cc_final: 0.8204 (ptm) REVERT: AD 342 MET cc_start: 0.7738 (mmm) cc_final: 0.7525 (tpp) REVERT: AD 354 SER cc_start: 0.8943 (m) cc_final: 0.8622 (p) REVERT: AD 365 LYS cc_start: 0.8506 (tptt) cc_final: 0.7848 (ttmm) REVERT: AD 368 LEU cc_start: 0.8307 (mp) cc_final: 0.8051 (mt) REVERT: AD 394 ASP cc_start: 0.8257 (m-30) cc_final: 0.7595 (t0) REVERT: AD 398 GLU cc_start: 0.6953 (pt0) cc_final: 0.6209 (mp0) REVERT: AE 30 MET cc_start: 0.8423 (mmm) cc_final: 0.8100 (mmm) REVERT: AE 40 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7254 (mm-30) REVERT: AE 95 LYS cc_start: 0.8366 (OUTLIER) cc_final: 0.8041 (ptpt) REVERT: AF 63 LYS cc_start: 0.6469 (mptt) cc_final: 0.5849 (pttp) REVERT: AF 67 GLU cc_start: 0.7851 (tt0) cc_final: 0.7505 (mt-10) REVERT: AF 70 LYS cc_start: 0.7916 (mttt) cc_final: 0.7080 (tptt) REVERT: AF 153 GLU cc_start: 0.6720 (mm-30) cc_final: 0.6302 (tt0) REVERT: AF 155 MET cc_start: 0.8300 (mpt) cc_final: 0.7969 (mmm) REVERT: AG 125 MET cc_start: 0.7066 (tmm) cc_final: 0.6545 (ttp) REVERT: AG 132 PHE cc_start: 0.7739 (m-80) cc_final: 0.7432 (m-80) REVERT: AG 134 ARG cc_start: 0.5604 (ptt-90) cc_final: 0.3547 (tpp-160) REVERT: AG 162 MET cc_start: 0.7565 (mmm) cc_final: 0.7231 (tpp) REVERT: AG 164 ASP cc_start: 0.8112 (m-30) cc_final: 0.7843 (m-30) REVERT: AG 239 GLU cc_start: 0.8302 (mt-10) cc_final: 0.7905 (tm-30) REVERT: AG 242 GLN cc_start: 0.7461 (tp-100) cc_final: 0.6532 (mp10) REVERT: AG 253 LYS cc_start: 0.6482 (mttt) cc_final: 0.5932 (mmtp) REVERT: AG 275 LYS cc_start: 0.7783 (mttt) cc_final: 0.7287 (mtpp) REVERT: AG 292 ARG cc_start: 0.7252 (ptp-170) cc_final: 0.6781 (ptp90) REVERT: AG 312 GLN cc_start: 0.8082 (mt0) cc_final: 0.7362 (mp10) REVERT: AG 314 MET cc_start: 0.7693 (ttm) cc_final: 0.7457 (ttm) REVERT: AH 73 TYR cc_start: 0.5825 (m-80) cc_final: 0.5577 (m-10) REVERT: AH 110 GLU cc_start: 0.7963 (pt0) cc_final: 0.7604 (pt0) REVERT: AH 125 HIS cc_start: 0.7333 (t-90) cc_final: 0.6985 (t-170) REVERT: AH 131 ARG cc_start: 0.7870 (mmt90) cc_final: 0.7628 (mmt90) REVERT: AH 148 LEU cc_start: 0.6929 (OUTLIER) cc_final: 0.6242 (pp) REVERT: AH 149 THR cc_start: 0.4879 (OUTLIER) cc_final: 0.4347 (p) REVERT: AH 152 THR cc_start: 0.5691 (p) cc_final: 0.5469 (p) REVERT: AH 158 GLU cc_start: 0.6579 (tp30) cc_final: 0.6147 (mm-30) REVERT: AH 166 GLU cc_start: 0.7851 (pm20) cc_final: 0.6859 (pm20) REVERT: AI 69 GLU cc_start: 0.7075 (OUTLIER) cc_final: 0.6086 (mp0) REVERT: AI 74 ARG cc_start: 0.7496 (mpt90) cc_final: 0.7052 (mmt-90) REVERT: AI 112 CYS cc_start: 0.7935 (m) cc_final: 0.7410 (m) REVERT: AI 171 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7212 (tp30) REVERT: AI 172 VAL cc_start: 0.9047 (t) cc_final: 0.8786 (m) REVERT: AJ 55 ARG cc_start: 0.7748 (mtm-85) cc_final: 0.7532 (mtm-85) REVERT: AJ 68 ARG cc_start: 0.7519 (mtt180) cc_final: 0.7244 (mtt-85) REVERT: AK 28 HIS cc_start: 0.5833 (m-70) cc_final: 0.5557 (m90) REVERT: AL 97 MET cc_start: 0.8431 (OUTLIER) cc_final: 0.8209 (mmm) REVERT: AL 102 GLU cc_start: 0.7575 (mm-30) cc_final: 0.7063 (mm-30) REVERT: AL 103 MET cc_start: 0.7717 (ttt) cc_final: 0.7469 (tmm) REVERT: AL 106 ILE cc_start: 0.6969 (OUTLIER) cc_final: 0.6618 (mm) REVERT: AL 109 GLU cc_start: 0.8716 (pp20) cc_final: 0.8512 (pp20) REVERT: AL 123 ARG cc_start: 0.7912 (tpp-160) cc_final: 0.7292 (ttp-110) REVERT: AL 141 GLU cc_start: 0.8554 (tt0) cc_final: 0.7913 (mt-10) REVERT: AL 158 MET cc_start: 0.7477 (mtm) cc_final: 0.7219 (mtm) REVERT: AL 161 ASP cc_start: 0.8602 (m-30) cc_final: 0.8210 (t0) REVERT: AM 33 ARG cc_start: 0.7580 (OUTLIER) cc_final: 0.7144 (mtm-85) REVERT: AM 35 VAL cc_start: 0.8480 (OUTLIER) cc_final: 0.8122 (m) REVERT: AM 50 GLN cc_start: 0.8014 (tt0) cc_final: 0.7778 (tt0) REVERT: AM 63 GLU cc_start: 0.7982 (mm-30) cc_final: 0.7686 (mt-10) REVERT: AM 65 LEU cc_start: 0.8743 (mp) cc_final: 0.8492 (mp) REVERT: AM 69 ASN cc_start: 0.7795 (OUTLIER) cc_final: 0.6749 (p0) REVERT: AM 118 VAL cc_start: 0.5593 (t) cc_final: 0.5368 (p) REVERT: AN 34 VAL cc_start: 0.8027 (t) cc_final: 0.7606 (m) REVERT: AN 56 GLN cc_start: 0.7127 (mm110) cc_final: 0.6778 (mm-40) REVERT: AN 69 LEU cc_start: 0.8015 (mt) cc_final: 0.7799 (mt) REVERT: AN 98 LYS cc_start: 0.8064 (mttm) cc_final: 0.7813 (mttp) REVERT: AN 107 GLU cc_start: 0.8202 (tp30) cc_final: 0.6954 (mp0) REVERT: AO 54 GLU cc_start: 0.6529 (mp0) cc_final: 0.6283 (pp20) REVERT: AO 89 ARG cc_start: 0.8195 (ptt-90) cc_final: 0.7648 (ptp90) REVERT: AO 91 ARG cc_start: 0.7255 (OUTLIER) cc_final: 0.6854 (ptp90) REVERT: AO 124 GLU cc_start: 0.8508 (mt-10) cc_final: 0.7635 (tm-30) REVERT: AO 125 GLN cc_start: 0.8329 (mt0) cc_final: 0.8031 (mt0) REVERT: AO 149 ARG cc_start: 0.8395 (mtt180) cc_final: 0.8188 (mtt180) REVERT: AO 155 GLN cc_start: 0.8338 (tt0) cc_final: 0.7624 (tm-30) REVERT: AO 156 LYS cc_start: 0.7646 (OUTLIER) cc_final: 0.7296 (pttt) REVERT: AO 171 GLU cc_start: 0.8289 (mp0) cc_final: 0.7821 (mp0) REVERT: AO 200 TYR cc_start: 0.7959 (m-80) cc_final: 0.7478 (m-80) REVERT: AO 227 GLU cc_start: 0.6405 (pm20) cc_final: 0.5466 (tt0) REVERT: AP 78 GLN cc_start: 0.8223 (OUTLIER) cc_final: 0.7760 (tt0) REVERT: AP 140 TYR cc_start: 0.6912 (OUTLIER) cc_final: 0.6647 (p90) REVERT: AQ 6 LYS cc_start: 0.8508 (mmtt) cc_final: 0.8239 (mmtm) REVERT: AQ 13 MET cc_start: 0.8015 (mmm) cc_final: 0.7573 (mmm) REVERT: AQ 20 GLU cc_start: 0.8172 (tp30) cc_final: 0.7854 (tm-30) REVERT: AQ 60 CYS cc_start: 0.8561 (t) cc_final: 0.8322 (m) REVERT: AQ 67 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8659 (mm-30) REVERT: AR 81 LYS cc_start: 0.8767 (mttt) cc_final: 0.8243 (mtmt) REVERT: AR 97 GLU cc_start: 0.7924 (mm-30) cc_final: 0.7387 (mt-10) REVERT: AR 113 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8159 (tp30) REVERT: AR 133 GLU cc_start: 0.8213 (mt-10) cc_final: 0.7951 (pt0) REVERT: AR 183 LYS cc_start: 0.7291 (OUTLIER) cc_final: 0.6694 (mttm) REVERT: AR 192 MET cc_start: 0.7640 (tpp) cc_final: 0.7306 (mpp) REVERT: AR 200 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7498 (tp30) REVERT: AR 216 ARG cc_start: 0.8463 (mtm110) cc_final: 0.8232 (mmt180) REVERT: AR 256 ARG cc_start: 0.8051 (mtm180) cc_final: 0.7560 (ptm160) REVERT: AR 278 ASN cc_start: 0.6448 (t0) cc_final: 0.6245 (m-40) REVERT: AR 288 GLN cc_start: 0.7606 (mm110) cc_final: 0.7217 (mt0) REVERT: AR 304 TYR cc_start: 0.7224 (t80) cc_final: 0.6859 (t80) REVERT: AS 17 ARG cc_start: 0.7769 (ttp80) cc_final: 0.7364 (ptm-80) REVERT: AS 48 ARG cc_start: 0.7901 (mtt180) cc_final: 0.7520 (ttp-110) REVERT: AS 61 GLN cc_start: 0.8249 (OUTLIER) cc_final: 0.7982 (tt0) REVERT: AS 103 TYR cc_start: 0.7695 (t80) cc_final: 0.7318 (t80) REVERT: AS 108 LYS cc_start: 0.5839 (OUTLIER) cc_final: 0.5603 (mptt) REVERT: AS 118 PHE cc_start: 0.7434 (t80) cc_final: 0.6809 (t80) REVERT: AT 46 LYS cc_start: 0.7981 (mmtt) cc_final: 0.7679 (mttt) REVERT: AT 99 MET cc_start: 0.7928 (tpt) cc_final: 0.7411 (mmm) REVERT: AT 114 ARG cc_start: 0.8695 (ttp-170) cc_final: 0.8022 (mmm160) REVERT: AT 116 GLU cc_start: 0.8853 (mt-10) cc_final: 0.8047 (tp30) REVERT: AT 120 LYS cc_start: 0.7407 (pttt) cc_final: 0.7149 (pttt) REVERT: AU 36 LYS cc_start: 0.7137 (mttt) cc_final: 0.6860 (mmtm) REVERT: AU 49 ASP cc_start: 0.7409 (p0) cc_final: 0.6889 (p0) REVERT: AU 58 GLU cc_start: 0.7665 (tp30) cc_final: 0.7155 (tp30) REVERT: AU 94 LYS cc_start: 0.8028 (pttp) cc_final: 0.6954 (mptt) REVERT: AU 106 MET cc_start: 0.8926 (mmm) cc_final: 0.8703 (mmm) REVERT: AU 169 THR cc_start: 0.7720 (t) cc_final: 0.7425 (p) REVERT: AU 184 ARG cc_start: 0.7648 (ttm170) cc_final: 0.7279 (mtt90) REVERT: AV 58 ASP cc_start: 0.7133 (t70) cc_final: 0.6821 (t0) REVERT: AV 90 TYR cc_start: 0.3243 (OUTLIER) cc_final: 0.1465 (t80) REVERT: AV 118 LYS cc_start: 0.7312 (tttt) cc_final: 0.7062 (tmmt) REVERT: AV 140 ASP cc_start: 0.4502 (OUTLIER) cc_final: 0.3854 (m-30) REVERT: AV 148 MET cc_start: 0.5415 (mtp) cc_final: 0.4893 (mmm) REVERT: AV 155 GLU cc_start: 0.5379 (mm-30) cc_final: 0.4860 (pt0) REVERT: AV 170 GLN cc_start: 0.6854 (mt0) cc_final: 0.6068 (mt0) REVERT: AV 184 TYR cc_start: 0.6823 (t80) cc_final: 0.6500 (t80) REVERT: AV 188 HIS cc_start: 0.7014 (m90) cc_final: 0.6178 (m90) REVERT: AV 209 LEU cc_start: 0.5825 (OUTLIER) cc_final: 0.5568 (mm) REVERT: AV 290 LEU cc_start: 0.6647 (mp) cc_final: 0.6442 (tt) REVERT: AV 314 VAL cc_start: 0.5547 (t) cc_final: 0.5232 (t) REVERT: AV 321 GLU cc_start: 0.4138 (tp30) cc_final: 0.3584 (mm-30) REVERT: AV 324 GLN cc_start: 0.7161 (tt0) cc_final: 0.6194 (mm-40) REVERT: AV 333 ARG cc_start: 0.6779 (mtm180) cc_final: 0.6387 (ttm-80) REVERT: AV 376 GLU cc_start: 0.7163 (OUTLIER) cc_final: 0.6305 (pt0) REVERT: AV 380 GLN cc_start: 0.7093 (mm110) cc_final: 0.6610 (pt0) REVERT: AW 103 ARG cc_start: 0.6031 (OUTLIER) cc_final: 0.5550 (ptt180) REVERT: AW 114 ILE cc_start: 0.8195 (mt) cc_final: 0.7843 (mp) REVERT: AW 125 ARG cc_start: 0.8422 (mtt180) cc_final: 0.7950 (mtt-85) REVERT: AW 166 ASN cc_start: 0.8060 (t0) cc_final: 0.7713 (t0) REVERT: AX 62 GLN cc_start: 0.5145 (OUTLIER) cc_final: 0.4662 (mm-40) REVERT: AX 76 GLU cc_start: 0.7519 (tm-30) cc_final: 0.6938 (pt0) REVERT: AX 79 PHE cc_start: 0.5489 (OUTLIER) cc_final: 0.4925 (p90) REVERT: AX 83 LEU cc_start: 0.5575 (OUTLIER) cc_final: 0.5265 (mp) REVERT: AX 114 ASN cc_start: 0.6404 (m110) cc_final: 0.5372 (p0) REVERT: AX 147 LYS cc_start: 0.5559 (OUTLIER) cc_final: 0.4701 (ttpp) REVERT: AX 178 PHE cc_start: 0.4613 (p90) cc_final: 0.3711 (m-80) REVERT: AX 234 ARG cc_start: 0.3643 (mpt180) cc_final: 0.3066 (tmm160) REVERT: AX 321 LYS cc_start: 0.6284 (mttm) cc_final: 0.5521 (tppt) REVERT: AX 326 GLN cc_start: 0.8316 (tt0) cc_final: 0.7830 (mm-40) REVERT: AX 377 LYS cc_start: 0.7094 (mttt) cc_final: 0.6563 (tptt) REVERT: AX 379 GLU cc_start: 0.7675 (mm-30) cc_final: 0.7240 (mm-30) REVERT: AY 303 GLN cc_start: 0.8309 (tt0) cc_final: 0.7647 (mm-40) REVERT: AZ 37 PHE cc_start: 0.6817 (m-80) cc_final: 0.6200 (m-80) REVERT: AZ 42 LEU cc_start: 0.7041 (OUTLIER) cc_final: 0.6810 (mp) REVERT: AZ 62 MET cc_start: 0.4764 (mmm) cc_final: 0.4343 (mmm) REVERT: A0 26 ASN cc_start: 0.7976 (t0) cc_final: 0.6847 (p0) REVERT: A0 33 LEU cc_start: 0.8140 (pp) cc_final: 0.7811 (tt) REVERT: A0 138 ASP cc_start: 0.6834 (m-30) cc_final: 0.6606 (m-30) REVERT: A0 194 GLN cc_start: 0.8728 (mt0) cc_final: 0.7736 (tp40) REVERT: A1 59 LYS cc_start: 0.6318 (pttt) cc_final: 0.5916 (ptpp) REVERT: A1 60 MET cc_start: 0.7022 (ptp) cc_final: 0.6337 (ptm) REVERT: A1 83 LEU cc_start: 0.7796 (tp) cc_final: 0.7475 (tp) REVERT: A1 120 LYS cc_start: 0.7285 (OUTLIER) cc_final: 0.6849 (mmmt) REVERT: A1 124 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7341 (mm-30) REVERT: A1 132 GLU cc_start: 0.6718 (mt-10) cc_final: 0.6223 (mm-30) REVERT: A1 203 ASP cc_start: 0.7582 (m-30) cc_final: 0.6660 (p0) REVERT: A1 249 GLU cc_start: 0.6425 (OUTLIER) cc_final: 0.6074 (pt0) REVERT: A1 260 ARG cc_start: 0.7584 (mmt180) cc_final: 0.7310 (mtm110) REVERT: A2 7 ARG cc_start: 0.8156 (ttm170) cc_final: 0.7698 (ttp-170) REVERT: A2 12 ARG cc_start: 0.8041 (OUTLIER) cc_final: 0.7256 (mpt180) REVERT: A2 24 ASN cc_start: 0.8916 (OUTLIER) cc_final: 0.8388 (p0) REVERT: A2 25 LYS cc_start: 0.8528 (mttt) cc_final: 0.7783 (mmtt) REVERT: A2 36 ARG cc_start: 0.8123 (ptt90) cc_final: 0.7110 (tpt90) REVERT: A2 48 GLU cc_start: 0.8144 (mm-30) cc_final: 0.7651 (tt0) REVERT: A2 59 ASN cc_start: 0.5178 (t0) cc_final: 0.4958 (t0) REVERT: A2 85 LYS cc_start: 0.6181 (mmmm) cc_final: 0.5873 (mmpt) REVERT: A2 109 GLN cc_start: 0.8027 (mt0) cc_final: 0.7256 (pt0) REVERT: A2 116 TYR cc_start: 0.8110 (p90) cc_final: 0.7601 (p90) REVERT: A3 163 ARG cc_start: 0.7464 (mtt180) cc_final: 0.6969 (mmt90) REVERT: A4 96 MET cc_start: 0.4804 (ptm) cc_final: 0.4543 (ptt) REVERT: A4 102 GLU cc_start: 0.8345 (mm-30) cc_final: 0.7779 (tp30) REVERT: A4 110 LYS cc_start: 0.7644 (tttt) cc_final: 0.7440 (ttpt) REVERT: A4 420 MET cc_start: 0.6819 (OUTLIER) cc_final: 0.6312 (mmm) REVERT: A4 457 TYR cc_start: 0.6538 (t80) cc_final: 0.5786 (t80) REVERT: A4 529 GLU cc_start: 0.6429 (mt-10) cc_final: 0.6135 (tp30) outliers start: 633 outliers final: 371 residues processed: 3228 average time/residue: 1.2431 time to fit residues: 6952.6060 Evaluate side-chains 3063 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 450 poor density : 2613 time to evaluate : 9.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 82 SER Chi-restraints excluded: chain D residue 166 SER Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 113 ASP Chi-restraints excluded: chain E residue 121 LEU Chi-restraints excluded: chain E residue 153 SER Chi-restraints excluded: chain E residue 166 ARG Chi-restraints excluded: chain E residue 184 ASN Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 304 LEU Chi-restraints excluded: chain E residue 331 ASP Chi-restraints excluded: chain E residue 336 ASN Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 137 ARG Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 176 VAL Chi-restraints excluded: chain F residue 277 ASP Chi-restraints excluded: chain F residue 292 ASP Chi-restraints excluded: chain H residue 62 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 96 ILE Chi-restraints excluded: chain I residue 98 VAL Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 161 VAL Chi-restraints excluded: chain I residue 168 LEU Chi-restraints excluded: chain J residue 46 ILE Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 84 GLN Chi-restraints excluded: chain J residue 86 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain J residue 147 SER Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain K residue 13 THR Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 50 LEU Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 97 LEU Chi-restraints excluded: chain K residue 130 ASP Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 132 LEU Chi-restraints excluded: chain M residue 158 LEU Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 209 GLU Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 273 TRP Chi-restraints excluded: chain N residue 53 ILE Chi-restraints excluded: chain N residue 59 VAL Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 166 ARG Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 177 ASP Chi-restraints excluded: chain N residue 199 ARG Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain O residue 20 LEU Chi-restraints excluded: chain O residue 26 ILE Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 42 ILE Chi-restraints excluded: chain O residue 53 ARG Chi-restraints excluded: chain O residue 60 ILE Chi-restraints excluded: chain O residue 104 TYR Chi-restraints excluded: chain O residue 110 ILE Chi-restraints excluded: chain O residue 128 ASN Chi-restraints excluded: chain O residue 130 LEU Chi-restraints excluded: chain O residue 140 SER Chi-restraints excluded: chain P residue 50 ARG Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain P residue 97 ASN Chi-restraints excluded: chain P residue 112 LYS Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain Q residue 79 GLU Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 198 SER Chi-restraints excluded: chain Q residue 220 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain S residue 64 VAL Chi-restraints excluded: chain S residue 131 GLU Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 153 LEU Chi-restraints excluded: chain S residue 182 LYS Chi-restraints excluded: chain T residue 47 ILE Chi-restraints excluded: chain T residue 146 THR Chi-restraints excluded: chain T residue 152 CYS Chi-restraints excluded: chain T residue 163 ARG Chi-restraints excluded: chain T residue 211 THR Chi-restraints excluded: chain U residue 87 ILE Chi-restraints excluded: chain V residue 39 ILE Chi-restraints excluded: chain V residue 40 ARG Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 69 ASP Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 117 HIS Chi-restraints excluded: chain V residue 171 ILE Chi-restraints excluded: chain V residue 198 VAL Chi-restraints excluded: chain W residue 70 GLN Chi-restraints excluded: chain X residue 35 GLU Chi-restraints excluded: chain X residue 64 ASP Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 75 SER Chi-restraints excluded: chain X residue 83 GLU Chi-restraints excluded: chain X residue 101 LEU Chi-restraints excluded: chain X residue 109 LEU Chi-restraints excluded: chain X residue 142 ASP Chi-restraints excluded: chain X residue 155 SER Chi-restraints excluded: chain Y residue 69 ASP Chi-restraints excluded: chain Y residue 87 CYS Chi-restraints excluded: chain Y residue 175 ARG Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 99 VAL Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 114 LYS Chi-restraints excluded: chain Z residue 135 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain Z residue 145 LEU Chi-restraints excluded: chain 0 residue 85 ARG Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 3 residue 94 LEU Chi-restraints excluded: chain 3 residue 98 SER Chi-restraints excluded: chain 3 residue 112 ASP Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 3 residue 185 ASN Chi-restraints excluded: chain 4 residue 71 VAL Chi-restraints excluded: chain 5 residue 35 VAL Chi-restraints excluded: chain 5 residue 94 HIS Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 5 residue 140 VAL Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 180 ILE Chi-restraints excluded: chain 5 residue 208 THR Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 256 PHE Chi-restraints excluded: chain 5 residue 262 ILE Chi-restraints excluded: chain 5 residue 294 LEU Chi-restraints excluded: chain 5 residue 298 ASN Chi-restraints excluded: chain 5 residue 304 LEU Chi-restraints excluded: chain 5 residue 305 GLN Chi-restraints excluded: chain 5 residue 308 GLN Chi-restraints excluded: chain 5 residue 344 SER Chi-restraints excluded: chain 5 residue 361 THR Chi-restraints excluded: chain 5 residue 371 LYS Chi-restraints excluded: chain 5 residue 373 LEU Chi-restraints excluded: chain 5 residue 381 LEU Chi-restraints excluded: chain 5 residue 383 TYR Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 226 LEU Chi-restraints excluded: chain 6 residue 265 ILE Chi-restraints excluded: chain 6 residue 279 ILE Chi-restraints excluded: chain 6 residue 280 ASP Chi-restraints excluded: chain 6 residue 328 THR Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 73 THR Chi-restraints excluded: chain 7 residue 103 SER Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 143 TRP Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 7 residue 182 ASP Chi-restraints excluded: chain 7 residue 219 LEU Chi-restraints excluded: chain 7 residue 259 ASP Chi-restraints excluded: chain 7 residue 263 VAL Chi-restraints excluded: chain 8 residue 147 LEU Chi-restraints excluded: chain 8 residue 158 HIS Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 120 GLU Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain a residue 118 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 71 CYS Chi-restraints excluded: chain b residue 85 ARG Chi-restraints excluded: chain b residue 112 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 127 GLN Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 65 ASN Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 88 LEU Chi-restraints excluded: chain c residue 148 MET Chi-restraints excluded: chain c residue 153 ILE Chi-restraints excluded: chain c residue 203 LEU Chi-restraints excluded: chain c residue 220 ILE Chi-restraints excluded: chain c residue 227 GLU Chi-restraints excluded: chain c residue 235 ILE Chi-restraints excluded: chain c residue 240 LEU Chi-restraints excluded: chain c residue 249 ASN Chi-restraints excluded: chain c residue 261 SER Chi-restraints excluded: chain c residue 269 LEU Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 307 PHE Chi-restraints excluded: chain c residue 310 ASN Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 150 LEU Chi-restraints excluded: chain d residue 192 SER Chi-restraints excluded: chain d residue 218 THR Chi-restraints excluded: chain e residue 84 TYR Chi-restraints excluded: chain e residue 137 ILE Chi-restraints excluded: chain e residue 253 VAL Chi-restraints excluded: chain f residue 95 LEU Chi-restraints excluded: chain f residue 108 GLN Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 166 PHE Chi-restraints excluded: chain g residue 57 ILE Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain g residue 107 MET Chi-restraints excluded: chain g residue 126 ASP Chi-restraints excluded: chain g residue 132 LEU Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 123 VAL Chi-restraints excluded: chain h residue 138 SER Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 35 ARG Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 65 ASN Chi-restraints excluded: chain i residue 73 LEU Chi-restraints excluded: chain i residue 110 LEU Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 61 LYS Chi-restraints excluded: chain j residue 93 LEU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 27 VAL Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain o residue 12 ILE Chi-restraints excluded: chain o residue 44 GLU Chi-restraints excluded: chain o residue 50 SER Chi-restraints excluded: chain o residue 59 GLU Chi-restraints excluded: chain o residue 90 ASP Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 140 SER Chi-restraints excluded: chain p residue 157 MET Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 47 THR Chi-restraints excluded: chain q residue 102 SER Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 108 CYS Chi-restraints excluded: chain r residue 160 LYS Chi-restraints excluded: chain s residue 66 TRP Chi-restraints excluded: chain s residue 92 MET Chi-restraints excluded: chain s residue 200 LEU Chi-restraints excluded: chain s residue 204 CYS Chi-restraints excluded: chain s residue 239 ASN Chi-restraints excluded: chain s residue 243 ILE Chi-restraints excluded: chain s residue 259 ILE Chi-restraints excluded: chain s residue 306 LEU Chi-restraints excluded: chain s residue 318 ASP Chi-restraints excluded: chain s residue 323 VAL Chi-restraints excluded: chain s residue 336 THR Chi-restraints excluded: chain s residue 373 GLN Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 407 ASP Chi-restraints excluded: chain s residue 409 ASP Chi-restraints excluded: chain s residue 416 ASP Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AB residue 226 ASN Chi-restraints excluded: chain AB residue 240 ASP Chi-restraints excluded: chain AC residue 37 ASN Chi-restraints excluded: chain AC residue 138 TYR Chi-restraints excluded: chain AC residue 144 SER Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 156 THR Chi-restraints excluded: chain AD residue 159 GLN Chi-restraints excluded: chain AD residue 217 ASP Chi-restraints excluded: chain AD residue 220 THR Chi-restraints excluded: chain AD residue 258 ILE Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 336 VAL Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 44 GLU Chi-restraints excluded: chain AE residue 83 SER Chi-restraints excluded: chain AE residue 95 LYS Chi-restraints excluded: chain AE residue 105 CYS Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 193 ASP Chi-restraints excluded: chain AF residue 201 MET Chi-restraints excluded: chain AF residue 214 HIS Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 172 LEU Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 301 GLN Chi-restraints excluded: chain AG residue 392 THR Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 106 ILE Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 149 THR Chi-restraints excluded: chain AH residue 160 ILE Chi-restraints excluded: chain AI residue 69 GLU Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AJ residue 43 LYS Chi-restraints excluded: chain AK residue 50 GLU Chi-restraints excluded: chain AK residue 82 SER Chi-restraints excluded: chain AK residue 85 VAL Chi-restraints excluded: chain AK residue 128 TRP Chi-restraints excluded: chain AL residue 97 MET Chi-restraints excluded: chain AL residue 106 ILE Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AL residue 222 LYS Chi-restraints excluded: chain AM residue 21 LEU Chi-restraints excluded: chain AM residue 33 ARG Chi-restraints excluded: chain AM residue 34 ILE Chi-restraints excluded: chain AM residue 35 VAL Chi-restraints excluded: chain AM residue 53 SER Chi-restraints excluded: chain AM residue 69 ASN Chi-restraints excluded: chain AN residue 22 MET Chi-restraints excluded: chain AN residue 28 VAL Chi-restraints excluded: chain AN residue 40 LEU Chi-restraints excluded: chain AN residue 65 LEU Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AO residue 80 ASN Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 91 ARG Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 108 CYS Chi-restraints excluded: chain AO residue 111 HIS Chi-restraints excluded: chain AO residue 115 VAL Chi-restraints excluded: chain AO residue 156 LYS Chi-restraints excluded: chain AO residue 216 LEU Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AP residue 78 GLN Chi-restraints excluded: chain AP residue 107 ILE Chi-restraints excluded: chain AP residue 138 ILE Chi-restraints excluded: chain AP residue 140 TYR Chi-restraints excluded: chain AR residue 71 MET Chi-restraints excluded: chain AR residue 83 THR Chi-restraints excluded: chain AR residue 136 VAL Chi-restraints excluded: chain AR residue 165 ILE Chi-restraints excluded: chain AR residue 171 PHE Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 225 VAL Chi-restraints excluded: chain AR residue 230 LEU Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 267 TYR Chi-restraints excluded: chain AR residue 307 LEU Chi-restraints excluded: chain AS residue 25 LEU Chi-restraints excluded: chain AS residue 61 GLN Chi-restraints excluded: chain AS residue 66 HIS Chi-restraints excluded: chain AS residue 108 LYS Chi-restraints excluded: chain AS residue 121 THR Chi-restraints excluded: chain AT residue 21 VAL Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 121 LYS Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 96 LEU Chi-restraints excluded: chain AU residue 138 GLU Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AU residue 168 ILE Chi-restraints excluded: chain AV residue 77 ASP Chi-restraints excluded: chain AV residue 84 GLU Chi-restraints excluded: chain AV residue 90 TYR Chi-restraints excluded: chain AV residue 110 HIS Chi-restraints excluded: chain AV residue 123 ASP Chi-restraints excluded: chain AV residue 140 ASP Chi-restraints excluded: chain AV residue 209 LEU Chi-restraints excluded: chain AV residue 376 GLU Chi-restraints excluded: chain AV residue 378 ASN Chi-restraints excluded: chain AW residue 103 ARG Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 135 GLN Chi-restraints excluded: chain AW residue 144 LEU Chi-restraints excluded: chain AX residue 62 GLN Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 79 PHE Chi-restraints excluded: chain AX residue 83 LEU Chi-restraints excluded: chain AX residue 108 LEU Chi-restraints excluded: chain AX residue 122 ILE Chi-restraints excluded: chain AX residue 147 LYS Chi-restraints excluded: chain AX residue 164 ASN Chi-restraints excluded: chain AX residue 182 LEU Chi-restraints excluded: chain AX residue 256 PHE Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 279 LYS Chi-restraints excluded: chain AX residue 285 GLU Chi-restraints excluded: chain AX residue 313 THR Chi-restraints excluded: chain AX residue 383 LEU Chi-restraints excluded: chain AX residue 391 LEU Chi-restraints excluded: chain AY residue 329 HIS Chi-restraints excluded: chain AY residue 366 VAL Chi-restraints excluded: chain AZ residue 33 VAL Chi-restraints excluded: chain AZ residue 42 LEU Chi-restraints excluded: chain AZ residue 56 HIS Chi-restraints excluded: chain AZ residue 57 THR Chi-restraints excluded: chain AZ residue 68 LEU Chi-restraints excluded: chain AZ residue 72 ARG Chi-restraints excluded: chain A0 residue 91 GLU Chi-restraints excluded: chain A0 residue 198 MET Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 120 LYS Chi-restraints excluded: chain A1 residue 131 THR Chi-restraints excluded: chain A1 residue 133 TRP Chi-restraints excluded: chain A1 residue 147 PHE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 209 THR Chi-restraints excluded: chain A1 residue 249 GLU Chi-restraints excluded: chain A1 residue 255 ASN Chi-restraints excluded: chain A1 residue 297 VAL Chi-restraints excluded: chain A1 residue 322 VAL Chi-restraints excluded: chain A2 residue 12 ARG Chi-restraints excluded: chain A2 residue 24 ASN Chi-restraints excluded: chain A2 residue 47 THR Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 61 PHE Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 128 LYS Chi-restraints excluded: chain A3 residue 153 LEU Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 420 MET Chi-restraints excluded: chain A4 residue 475 LEU Chi-restraints excluded: chain A4 residue 478 TYR Chi-restraints excluded: chain A4 residue 500 LEU Chi-restraints excluded: chain A4 residue 508 VAL Chi-restraints excluded: chain A4 residue 526 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 1185 optimal weight: 6.9990 chunk 807 optimal weight: 5.9990 chunk 20 optimal weight: 8.9990 chunk 1059 optimal weight: 0.9990 chunk 587 optimal weight: 0.8980 chunk 1214 optimal weight: 9.9990 chunk 983 optimal weight: 20.0000 chunk 1 optimal weight: 7.9990 chunk 726 optimal weight: 0.2980 chunk 1277 optimal weight: 3.9990 chunk 359 optimal weight: 8.9990 overall best weight: 2.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 195 ASN E 184 ASN F 153 HIS F 184 GLN ** I 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 GLN M 170 ASN M 198 GLN O 91 GLN ** P 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 94 GLN S 84 ASN ** S 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 105 GLN T 210 HIS U 84 ASN U 98 GLN V 35 ASN 3 154 GLN 5 206 ASN ** 5 289 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 66 GLN 6 174 HIS ** 6 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 298 GLN ** 9 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 127 GLN d 207 ASN ** e 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 271 GLN f 108 GLN ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 65 HIS o 96 ASN ** p 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 143 GLN p 146 ASN p 184 ASN r 148 ASN r 184 ASN ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 127 ASN AD 196 ASN AD 292 HIS ** AE 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AG 171 ASN AG 265 GLN AG 318 HIS AH 133 GLN AI 87 HIS AM 75 HIS AQ 4 HIS AQ 73 ASN ** AR 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 51 ASN AU 83 HIS ** AV 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 387 ASN A0 107 GLN ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7529 moved from start: 0.4690 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.075 166840 Z= 0.252 Angle : 0.670 15.601 237152 Z= 0.335 Chirality : 0.040 0.315 28018 Planarity : 0.005 0.080 21290 Dihedral : 21.627 179.899 51513 Min Nonbonded Distance : 1.842 Molprobity Statistics. All-atom Clashscore : 11.43 Ramachandran Plot: Outliers : 0.59 % Allowed : 6.70 % Favored : 92.71 % Rotamer: Outliers : 6.26 % Allowed : 21.90 % Favored : 71.84 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.18 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.10 (0.08), residues: 12628 helix: 2.39 (0.07), residues: 4918 sheet: -1.26 (0.13), residues: 1445 loop : -1.61 (0.08), residues: 6265 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.001 TRPAV 198 HIS 0.032 0.001 HISAZ 56 PHE 0.019 0.002 PHE S 96 TYR 0.036 0.002 TYRAR 250 ARG 0.010 0.000 ARGA0 29 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3385 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 710 poor density : 2675 time to evaluate : 9.673 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: D 101 LYS cc_start: 0.8240 (mttt) cc_final: 0.7910 (mtmt) REVERT: D 106 MET cc_start: 0.8656 (mtp) cc_final: 0.8426 (mtm) REVERT: D 115 GLU cc_start: 0.8752 (mp0) cc_final: 0.8330 (mp0) REVERT: D 118 LYS cc_start: 0.7496 (mptt) cc_final: 0.7258 (mmtt) REVERT: D 124 GLU cc_start: 0.8583 (mt-10) cc_final: 0.8300 (mt-10) REVERT: D 128 GLN cc_start: 0.8182 (tt0) cc_final: 0.7844 (tt0) REVERT: D 163 ILE cc_start: 0.8067 (mt) cc_final: 0.7730 (mm) REVERT: D 178 GLU cc_start: 0.7906 (tt0) cc_final: 0.7502 (tp30) REVERT: D 237 LEU cc_start: 0.8016 (mt) cc_final: 0.7617 (mm) REVERT: D 248 SER cc_start: 0.8546 (t) cc_final: 0.8259 (p) REVERT: E 50 ASP cc_start: 0.7662 (t0) cc_final: 0.7441 (t0) REVERT: E 51 GLU cc_start: 0.7861 (tt0) cc_final: 0.7256 (mt-10) REVERT: E 84 PRO cc_start: 0.8766 (Cg_endo) cc_final: 0.8517 (Cg_exo) REVERT: E 141 LYS cc_start: 0.7389 (tttt) cc_final: 0.7049 (tppt) REVERT: E 163 GLU cc_start: 0.7353 (mt-10) cc_final: 0.7014 (tp30) REVERT: E 225 LYS cc_start: 0.8546 (mttt) cc_final: 0.7938 (mtpt) REVERT: E 279 LYS cc_start: 0.7481 (tttt) cc_final: 0.6726 (tptt) REVERT: E 288 SER cc_start: 0.8959 (m) cc_final: 0.8636 (p) REVERT: E 293 LYS cc_start: 0.7746 (mttt) cc_final: 0.7529 (mtpt) REVERT: F 60 ARG cc_start: 0.8234 (mpp80) cc_final: 0.7229 (mmt180) REVERT: F 63 GLN cc_start: 0.8945 (mt0) cc_final: 0.8396 (mm-40) REVERT: F 73 GLU cc_start: 0.7558 (tm-30) cc_final: 0.7026 (tm-30) REVERT: F 75 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7874 (mt-10) REVERT: F 81 ASP cc_start: 0.7508 (p0) cc_final: 0.7222 (p0) REVERT: F 108 ARG cc_start: 0.8601 (OUTLIER) cc_final: 0.6354 (tmt90) REVERT: F 137 ARG cc_start: 0.8361 (OUTLIER) cc_final: 0.7698 (ptp-170) REVERT: F 194 GLU cc_start: 0.6898 (mt-10) cc_final: 0.6448 (mt-10) REVERT: F 208 HIS cc_start: 0.8487 (t-90) cc_final: 0.7953 (t-170) REVERT: F 228 GLN cc_start: 0.6838 (tm-30) cc_final: 0.6626 (tm-30) REVERT: F 249 ASN cc_start: 0.7765 (p0) cc_final: 0.7282 (p0) REVERT: H 70 LYS cc_start: 0.8298 (mttt) cc_final: 0.7386 (ttpt) REVERT: H 84 GLU cc_start: 0.7706 (tt0) cc_final: 0.7252 (tt0) REVERT: H 89 ARG cc_start: 0.7589 (ttt180) cc_final: 0.6859 (ttm-80) REVERT: I 60 ILE cc_start: 0.5400 (OUTLIER) cc_final: 0.5178 (tp) REVERT: I 61 HIS cc_start: 0.8378 (t-90) cc_final: 0.8149 (t-90) REVERT: I 81 LEU cc_start: 0.7361 (tm) cc_final: 0.7071 (pp) REVERT: I 90 PHE cc_start: 0.6851 (OUTLIER) cc_final: 0.6610 (t80) REVERT: I 95 MET cc_start: 0.4232 (tmm) cc_final: 0.3999 (ptm) REVERT: I 121 ILE cc_start: 0.4542 (OUTLIER) cc_final: 0.4228 (pp) REVERT: I 154 LEU cc_start: 0.6509 (OUTLIER) cc_final: 0.6177 (mt) REVERT: I 164 MET cc_start: 0.7050 (ttt) cc_final: 0.6696 (ppp) REVERT: J 112 VAL cc_start: 0.7814 (t) cc_final: 0.7445 (p) REVERT: J 116 HIS cc_start: 0.6471 (OUTLIER) cc_final: 0.5898 (t70) REVERT: K 25 MET cc_start: 0.8369 (tpp) cc_final: 0.8039 (mpp) REVERT: K 52 ASP cc_start: 0.8201 (t0) cc_final: 0.7933 (t0) REVERT: K 88 ARG cc_start: 0.8279 (mtt90) cc_final: 0.7706 (mmp80) REVERT: K 135 GLU cc_start: 0.8038 (tp30) cc_final: 0.7564 (tp30) REVERT: K 143 GLU cc_start: 0.7370 (mt-10) cc_final: 0.6951 (mt-10) REVERT: K 176 TYR cc_start: 0.7385 (t80) cc_final: 0.7109 (t80) REVERT: L 113 ASN cc_start: 0.8630 (t0) cc_final: 0.8180 (m-40) REVERT: M 11 ARG cc_start: 0.7475 (mtt180) cc_final: 0.7044 (ttm-80) REVERT: M 23 SER cc_start: 0.8410 (p) cc_final: 0.8063 (t) REVERT: M 33 SER cc_start: 0.9348 (m) cc_final: 0.9097 (p) REVERT: M 59 ARG cc_start: 0.8873 (OUTLIER) cc_final: 0.8408 (mtt180) REVERT: M 91 ARG cc_start: 0.8318 (mtt90) cc_final: 0.7864 (mtm110) REVERT: M 117 ASP cc_start: 0.6836 (t0) cc_final: 0.6314 (t0) REVERT: M 146 ASP cc_start: 0.8515 (OUTLIER) cc_final: 0.8293 (m-30) REVERT: M 151 LYS cc_start: 0.8940 (tttt) cc_final: 0.7628 (mmtt) REVERT: M 154 ILE cc_start: 0.8747 (mt) cc_final: 0.8535 (tt) REVERT: M 158 LEU cc_start: 0.7535 (OUTLIER) cc_final: 0.7278 (mp) REVERT: M 162 LEU cc_start: 0.6947 (OUTLIER) cc_final: 0.6667 (tt) REVERT: M 208 GLU cc_start: 0.8181 (mp0) cc_final: 0.7920 (mp0) REVERT: M 209 GLU cc_start: 0.8527 (OUTLIER) cc_final: 0.7958 (pt0) REVERT: M 273 TRP cc_start: 0.7667 (OUTLIER) cc_final: 0.7354 (m-10) REVERT: M 284 LYS cc_start: 0.7257 (mttt) cc_final: 0.7022 (mptt) REVERT: N 113 MET cc_start: 0.7787 (OUTLIER) cc_final: 0.7451 (ttp) REVERT: N 150 TYR cc_start: 0.8976 (m-80) cc_final: 0.8711 (m-80) REVERT: N 166 ARG cc_start: 0.6842 (OUTLIER) cc_final: 0.5557 (mmt90) REVERT: N 170 GLU cc_start: 0.8742 (mt-10) cc_final: 0.8529 (mp0) REVERT: N 173 GLN cc_start: 0.8026 (tp40) cc_final: 0.7303 (tp40) REVERT: N 201 ASP cc_start: 0.7818 (OUTLIER) cc_final: 0.7581 (m-30) REVERT: N 208 ASN cc_start: 0.7308 (m-40) cc_final: 0.6967 (m110) REVERT: O 17 ARG cc_start: 0.7872 (OUTLIER) cc_final: 0.7341 (mtt180) REVERT: O 53 ARG cc_start: 0.7410 (OUTLIER) cc_final: 0.6301 (ttm170) REVERT: O 61 ASP cc_start: 0.8073 (m-30) cc_final: 0.7737 (m-30) REVERT: O 139 ASP cc_start: 0.8981 (OUTLIER) cc_final: 0.8605 (m-30) REVERT: P 50 ARG cc_start: 0.7472 (OUTLIER) cc_final: 0.7170 (ptt-90) REVERT: P 79 ARG cc_start: 0.8172 (OUTLIER) cc_final: 0.7612 (ptm160) REVERT: P 141 ASN cc_start: 0.8827 (OUTLIER) cc_final: 0.8294 (m-40) REVERT: P 157 MET cc_start: 0.8084 (mmt) cc_final: 0.7780 (mmt) REVERT: P 173 GLU cc_start: 0.8320 (tt0) cc_final: 0.7958 (tt0) REVERT: Q 111 PHE cc_start: 0.9060 (p90) cc_final: 0.8617 (p90) REVERT: Q 180 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7204 (mt-10) REVERT: Q 224 MET cc_start: 0.8884 (mmm) cc_final: 0.8299 (tpp) REVERT: Q 253 GLN cc_start: 0.8371 (mm-40) cc_final: 0.8058 (mt0) REVERT: Q 268 ASP cc_start: 0.8187 (t0) cc_final: 0.7817 (t0) REVERT: S 111 GLU cc_start: 0.8773 (mt-10) cc_final: 0.8434 (mt-10) REVERT: S 162 GLU cc_start: 0.7908 (pt0) cc_final: 0.7543 (pt0) REVERT: T 63 LEU cc_start: 0.6806 (mp) cc_final: 0.6137 (tt) REVERT: T 133 ASN cc_start: 0.8396 (t0) cc_final: 0.7858 (t0) REVERT: T 163 ARG cc_start: 0.5922 (OUTLIER) cc_final: 0.5343 (mtt180) REVERT: U 46 MET cc_start: 0.8989 (mmm) cc_final: 0.8631 (mmm) REVERT: U 79 ARG cc_start: 0.8049 (ttm170) cc_final: 0.7343 (ttp80) REVERT: U 83 ARG cc_start: 0.8229 (mtt-85) cc_final: 0.7664 (mtm180) REVERT: V 33 ARG cc_start: 0.7492 (ttt180) cc_final: 0.6775 (tmt-80) REVERT: V 57 PHE cc_start: 0.6911 (m-80) cc_final: 0.6546 (m-80) REVERT: V 95 TYR cc_start: 0.8133 (m-80) cc_final: 0.7045 (m-80) REVERT: V 98 ILE cc_start: 0.8211 (tt) cc_final: 0.7825 (pt) REVERT: V 108 MET cc_start: 0.8244 (OUTLIER) cc_final: 0.6217 (tmt) REVERT: V 118 ARG cc_start: 0.7665 (mtp85) cc_final: 0.7441 (mtp85) REVERT: V 119 GLN cc_start: 0.7467 (mt0) cc_final: 0.7091 (tt0) REVERT: V 129 LYS cc_start: 0.5681 (tptt) cc_final: 0.5163 (mttt) REVERT: V 207 THR cc_start: 0.8282 (p) cc_final: 0.8058 (p) REVERT: V 211 LYS cc_start: 0.8584 (tptt) cc_final: 0.7865 (mttp) REVERT: W 56 MET cc_start: 0.9005 (mmt) cc_final: 0.8455 (mmt) REVERT: W 70 GLN cc_start: 0.8477 (OUTLIER) cc_final: 0.5644 (pp30) REVERT: W 109 ARG cc_start: 0.8109 (mtt180) cc_final: 0.6777 (ptt-90) REVERT: W 143 LYS cc_start: 0.8618 (mttt) cc_final: 0.8350 (mttm) REVERT: X 9 TRP cc_start: 0.8745 (p-90) cc_final: 0.8186 (p-90) REVERT: X 14 LEU cc_start: 0.7633 (OUTLIER) cc_final: 0.7409 (mm) REVERT: X 36 ARG cc_start: 0.7407 (mtm110) cc_final: 0.6709 (ptp-170) REVERT: X 76 GLN cc_start: 0.8966 (mm110) cc_final: 0.8695 (mm-40) REVERT: X 83 GLU cc_start: 0.8537 (OUTLIER) cc_final: 0.7394 (pm20) REVERT: X 122 LYS cc_start: 0.7466 (mttp) cc_final: 0.7102 (ttmt) REVERT: X 173 ASP cc_start: 0.7985 (m-30) cc_final: 0.7739 (m-30) REVERT: X 221 LYS cc_start: 0.8699 (mtpt) cc_final: 0.7671 (tmmt) REVERT: Y 70 ASP cc_start: 0.8159 (t0) cc_final: 0.7754 (t0) REVERT: Y 192 LYS cc_start: 0.8537 (tttt) cc_final: 0.8171 (ttpt) REVERT: Y 224 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7478 (pt0) REVERT: Y 225 ASN cc_start: 0.7993 (t0) cc_final: 0.7767 (t0) REVERT: Z 99 VAL cc_start: 0.7878 (OUTLIER) cc_final: 0.7489 (p) REVERT: Z 109 LYS cc_start: 0.7739 (OUTLIER) cc_final: 0.7529 (mttp) REVERT: Z 145 LEU cc_start: 0.7596 (OUTLIER) cc_final: 0.7063 (tt) REVERT: Z 146 VAL cc_start: 0.8705 (t) cc_final: 0.8437 (p) REVERT: Z 148 GLN cc_start: 0.7206 (mt0) cc_final: 0.6884 (mm-40) REVERT: 0 85 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.7171 (mtt90) REVERT: 0 98 GLN cc_start: 0.8562 (tm-30) cc_final: 0.8334 (tm-30) REVERT: 0 102 LYS cc_start: 0.8197 (mttt) cc_final: 0.7840 (mmmm) REVERT: 0 106 ASN cc_start: 0.8330 (m-40) cc_final: 0.8005 (m-40) REVERT: 0 136 GLU cc_start: 0.8422 (mm-30) cc_final: 0.7948 (mm-30) REVERT: 0 176 GLU cc_start: 0.8415 (mp0) cc_final: 0.7878 (tm-30) REVERT: 1 20 MET cc_start: 0.7657 (mmm) cc_final: 0.6157 (mmm) REVERT: 1 58 GLU cc_start: 0.7916 (tt0) cc_final: 0.7123 (tt0) REVERT: 1 60 LYS cc_start: 0.8696 (mttt) cc_final: 0.8369 (tttt) REVERT: 2 78 VAL cc_start: 0.8063 (t) cc_final: 0.7847 (p) REVERT: 3 101 LYS cc_start: 0.8485 (mmmt) cc_final: 0.7966 (mmtp) REVERT: 3 159 ASP cc_start: 0.8182 (m-30) cc_final: 0.7867 (m-30) REVERT: 3 170 ASN cc_start: 0.8219 (m-40) cc_final: 0.7675 (m-40) REVERT: 3 185 ASN cc_start: 0.8640 (t0) cc_final: 0.7918 (t0) REVERT: 5 112 ARG cc_start: 0.8610 (OUTLIER) cc_final: 0.7049 (ttp80) REVERT: 5 114 LEU cc_start: 0.9149 (tt) cc_final: 0.8575 (tp) REVERT: 5 172 LYS cc_start: 0.7454 (mtpt) cc_final: 0.7220 (mmtt) REVERT: 5 304 LEU cc_start: 0.8100 (OUTLIER) cc_final: 0.7417 (mm) REVERT: 5 308 GLN cc_start: 0.8432 (OUTLIER) cc_final: 0.7395 (mt0) REVERT: 5 328 LEU cc_start: 0.7151 (tp) cc_final: 0.6808 (mt) REVERT: 5 329 TYR cc_start: 0.7758 (m-80) cc_final: 0.7209 (m-80) REVERT: 5 377 ASP cc_start: 0.8031 (m-30) cc_final: 0.7662 (m-30) REVERT: 5 412 ARG cc_start: 0.8025 (mtm-85) cc_final: 0.7597 (mtp-110) REVERT: 6 28 ARG cc_start: 0.7723 (tpp-160) cc_final: 0.7063 (ttm170) REVERT: 6 59 ARG cc_start: 0.8293 (mmm-85) cc_final: 0.7811 (mtm-85) REVERT: 6 191 ASN cc_start: 0.7875 (t0) cc_final: 0.7485 (t0) REVERT: 6 203 GLU cc_start: 0.7422 (mt-10) cc_final: 0.7092 (mm-30) REVERT: 6 225 LEU cc_start: 0.7767 (mt) cc_final: 0.7361 (mp) REVERT: 6 229 ASP cc_start: 0.6888 (p0) cc_final: 0.6580 (p0) REVERT: 6 232 TYR cc_start: 0.4330 (m-10) cc_final: 0.4029 (m-80) REVERT: 7 51 GLU cc_start: 0.7982 (tp30) cc_final: 0.7608 (tp30) REVERT: 7 55 GLN cc_start: 0.6951 (mm-40) cc_final: 0.6570 (mm-40) REVERT: 7 61 ARG cc_start: 0.7470 (mmp80) cc_final: 0.6148 (ptp90) REVERT: 7 63 GLU cc_start: 0.8487 (tt0) cc_final: 0.8085 (mt-10) REVERT: 7 99 TYR cc_start: 0.8206 (m-80) cc_final: 0.6798 (m-80) REVERT: 7 166 LEU cc_start: 0.8385 (mt) cc_final: 0.7946 (mt) REVERT: 7 176 SER cc_start: 0.9135 (t) cc_final: 0.8860 (p) REVERT: 7 180 CYS cc_start: 0.8200 (m) cc_final: 0.7651 (m) REVERT: 7 181 TYR cc_start: 0.7574 (t80) cc_final: 0.7331 (t80) REVERT: 7 205 ASP cc_start: 0.8106 (m-30) cc_final: 0.7673 (t0) REVERT: 7 222 GLU cc_start: 0.6359 (mt-10) cc_final: 0.6137 (mm-30) REVERT: 7 241 GLU cc_start: 0.6975 (mt-10) cc_final: 0.6653 (mt-10) REVERT: 7 243 LYS cc_start: 0.8481 (mmtt) cc_final: 0.8209 (mtmt) REVERT: 7 260 PHE cc_start: 0.7544 (t80) cc_final: 0.6804 (t80) REVERT: 7 262 ASP cc_start: 0.8309 (t0) cc_final: 0.7441 (m-30) REVERT: 8 172 GLU cc_start: 0.7245 (mt-10) cc_final: 0.6608 (tp30) REVERT: 9 46 SER cc_start: 0.8941 (t) cc_final: 0.8514 (p) REVERT: 9 83 GLU cc_start: 0.7663 (pm20) cc_final: 0.7383 (tp30) REVERT: 9 134 ASN cc_start: 0.8218 (m110) cc_final: 0.7849 (m110) REVERT: a 113 SER cc_start: 0.8389 (m) cc_final: 0.8085 (m) REVERT: a 134 LYS cc_start: 0.7387 (ttmt) cc_final: 0.7090 (tttm) REVERT: b 50 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7978 (mm-30) REVERT: b 85 ARG cc_start: 0.8215 (ttm110) cc_final: 0.7479 (mtp180) REVERT: b 123 ASN cc_start: 0.8340 (m-40) cc_final: 0.8025 (p0) REVERT: b 139 THR cc_start: 0.8516 (m) cc_final: 0.8266 (p) REVERT: b 141 ARG cc_start: 0.7941 (ttm-80) cc_final: 0.7562 (ttm110) REVERT: c 44 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6739 (mm-30) REVERT: c 65 ASN cc_start: 0.7490 (OUTLIER) cc_final: 0.6495 (p0) REVERT: c 99 LYS cc_start: 0.8293 (mttt) cc_final: 0.8062 (tttt) REVERT: c 154 LYS cc_start: 0.8541 (mttt) cc_final: 0.7916 (tppt) REVERT: c 158 ASP cc_start: 0.8330 (m-30) cc_final: 0.7814 (t0) REVERT: c 203 LEU cc_start: 0.8097 (OUTLIER) cc_final: 0.7806 (tt) REVERT: c 233 LYS cc_start: 0.7662 (pttt) cc_final: 0.7374 (mtmm) REVERT: c 309 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7672 (mm-30) REVERT: d 166 GLU cc_start: 0.7634 (mp0) cc_final: 0.7135 (mp0) REVERT: d 172 MET cc_start: 0.7462 (ptm) cc_final: 0.6312 (mtt) REVERT: d 190 GLU cc_start: 0.6640 (mt-10) cc_final: 0.5922 (tt0) REVERT: d 235 GLN cc_start: 0.7582 (mp10) cc_final: 0.7370 (mp10) REVERT: e 68 GLU cc_start: 0.8824 (tp30) cc_final: 0.7974 (mt-10) REVERT: e 84 TYR cc_start: 0.5551 (OUTLIER) cc_final: 0.5162 (p90) REVERT: e 126 GLN cc_start: 0.7033 (pt0) cc_final: 0.6478 (pp30) REVERT: e 173 LEU cc_start: 0.6486 (tp) cc_final: 0.6265 (tt) REVERT: e 185 ARG cc_start: 0.5883 (mmm-85) cc_final: 0.5413 (mmm-85) REVERT: e 243 PHE cc_start: 0.3820 (OUTLIER) cc_final: 0.3487 (m-80) REVERT: f 58 LYS cc_start: 0.7760 (mttt) cc_final: 0.7470 (mtmm) REVERT: f 88 TYR cc_start: 0.7579 (m-10) cc_final: 0.7124 (m-80) REVERT: f 99 ASP cc_start: 0.7008 (m-30) cc_final: 0.6435 (t70) REVERT: f 188 GLU cc_start: 0.5382 (OUTLIER) cc_final: 0.4875 (pm20) REVERT: g 49 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7492 (mm-30) REVERT: g 81 ASN cc_start: 0.8156 (p0) cc_final: 0.7561 (t0) REVERT: h 103 HIS cc_start: 0.8166 (m-70) cc_final: 0.7774 (m-70) REVERT: j 48 ASP cc_start: 0.8888 (m-30) cc_final: 0.8645 (m-30) REVERT: j 83 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7324 (mt-10) REVERT: j 85 ASP cc_start: 0.8004 (m-30) cc_final: 0.7591 (m-30) REVERT: j 100 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7536 (mm-30) REVERT: k 67 LEU cc_start: 0.5284 (mp) cc_final: 0.4915 (mp) REVERT: l 125 ASN cc_start: 0.8569 (m-40) cc_final: 0.8329 (m110) REVERT: l 129 HIS cc_start: 0.7649 (t-90) cc_final: 0.7370 (t70) REVERT: m 54 VAL cc_start: 0.6066 (t) cc_final: 0.5677 (p) REVERT: m 77 MET cc_start: 0.6370 (tmm) cc_final: 0.6103 (tmm) REVERT: o 23 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7728 (ttm170) REVERT: o 33 GLN cc_start: 0.8470 (mt0) cc_final: 0.8232 (mt0) REVERT: o 39 LEU cc_start: 0.8529 (mt) cc_final: 0.8202 (mp) REVERT: o 42 GLU cc_start: 0.8733 (tp30) cc_final: 0.8155 (tt0) REVERT: o 59 GLU cc_start: 0.8893 (OUTLIER) cc_final: 0.8494 (pp20) REVERT: o 81 LYS cc_start: 0.7593 (ttpt) cc_final: 0.7343 (ttpt) REVERT: o 93 ASP cc_start: 0.7959 (t70) cc_final: 0.7644 (m-30) REVERT: o 101 TRP cc_start: 0.8757 (OUTLIER) cc_final: 0.8244 (m-10) REVERT: p 104 HIS cc_start: 0.8187 (t-170) cc_final: 0.7949 (t-90) REVERT: p 117 GLN cc_start: 0.7117 (mm-40) cc_final: 0.6876 (mm-40) REVERT: p 124 LYS cc_start: 0.9140 (OUTLIER) cc_final: 0.8587 (pttm) REVERT: q 43 GLU cc_start: 0.5929 (OUTLIER) cc_final: 0.3911 (mm-30) REVERT: q 49 ARG cc_start: 0.6671 (mtt180) cc_final: 0.6366 (mtt90) REVERT: q 50 TRP cc_start: 0.7560 (p-90) cc_final: 0.6675 (p-90) REVERT: q 83 ARG cc_start: 0.8251 (tpp80) cc_final: 0.7499 (ttm110) REVERT: q 84 GLU cc_start: 0.8127 (mt-10) cc_final: 0.7889 (mp0) REVERT: q 86 GLU cc_start: 0.7584 (tt0) cc_final: 0.7264 (mm-30) REVERT: q 90 ARG cc_start: 0.7958 (mtt180) cc_final: 0.7205 (mmp-170) REVERT: q 110 GLU cc_start: 0.7168 (pt0) cc_final: 0.6814 (pp20) REVERT: q 114 ARG cc_start: 0.6733 (ttt90) cc_final: 0.6510 (ttm170) REVERT: r 69 GLN cc_start: 0.8576 (mm-40) cc_final: 0.8134 (mp10) REVERT: r 103 LYS cc_start: 0.8207 (mttt) cc_final: 0.7913 (tttp) REVERT: r 154 TRP cc_start: 0.8896 (m100) cc_final: 0.8562 (m100) REVERT: r 164 LYS cc_start: 0.8560 (mttt) cc_final: 0.8211 (mttp) REVERT: r 170 ASN cc_start: 0.9017 (t0) cc_final: 0.8713 (t0) REVERT: r 173 ARG cc_start: 0.8494 (mtt-85) cc_final: 0.8061 (mmm-85) REVERT: r 183 ASP cc_start: 0.8216 (m-30) cc_final: 0.7815 (p0) REVERT: s 92 MET cc_start: 0.8230 (OUTLIER) cc_final: 0.7698 (ptm) REVERT: s 143 ARG cc_start: 0.7923 (ttt180) cc_final: 0.7503 (ttp-110) REVERT: s 161 ARG cc_start: 0.7644 (ttt180) cc_final: 0.7306 (ptm-80) REVERT: s 165 ARG cc_start: 0.8444 (ttt180) cc_final: 0.7868 (ttm110) REVERT: s 168 GLU cc_start: 0.7584 (tt0) cc_final: 0.7017 (mt-10) REVERT: s 200 LEU cc_start: 0.8440 (OUTLIER) cc_final: 0.8128 (tt) REVERT: s 201 ASP cc_start: 0.8464 (m-30) cc_final: 0.7937 (m-30) REVERT: s 227 ASP cc_start: 0.7029 (t70) cc_final: 0.6734 (t70) REVERT: s 373 GLN cc_start: 0.8547 (OUTLIER) cc_final: 0.8058 (tm-30) REVERT: s 403 GLU cc_start: 0.8858 (tp30) cc_final: 0.8468 (tp30) REVERT: s 404 THR cc_start: 0.7768 (OUTLIER) cc_final: 0.7384 (p) REVERT: s 411 LYS cc_start: 0.8087 (tmtt) cc_final: 0.7822 (tmtt) REVERT: s 414 ASN cc_start: 0.8013 (OUTLIER) cc_final: 0.6826 (t0) REVERT: s 423 HIS cc_start: 0.8234 (m-70) cc_final: 0.7770 (m90) REVERT: AB 77 GLU cc_start: 0.8199 (tm-30) cc_final: 0.7802 (tm-30) REVERT: AB 86 ASP cc_start: 0.8713 (m-30) cc_final: 0.8430 (m-30) REVERT: AB 126 GLN cc_start: 0.8012 (tp40) cc_final: 0.7725 (tp40) REVERT: AB 204 GLU cc_start: 0.7895 (tt0) cc_final: 0.7625 (tt0) REVERT: AB 249 TYR cc_start: 0.8109 (m-80) cc_final: 0.7635 (m-80) REVERT: AC 111 LYS cc_start: 0.6596 (mttt) cc_final: 0.5947 (mttt) REVERT: AD 165 GLN cc_start: 0.4706 (tt0) cc_final: 0.4466 (tt0) REVERT: AD 177 GLU cc_start: 0.7470 (mt-10) cc_final: 0.7198 (mm-30) REVERT: AD 194 SER cc_start: 0.8604 (m) cc_final: 0.8295 (p) REVERT: AD 219 ASP cc_start: 0.7580 (t70) cc_final: 0.6972 (m-30) REVERT: AD 237 ARG cc_start: 0.7826 (ptp-170) cc_final: 0.7255 (mtp180) REVERT: AD 304 LYS cc_start: 0.7930 (ttmm) cc_final: 0.7579 (tttp) REVERT: AD 354 SER cc_start: 0.8779 (m) cc_final: 0.8420 (p) REVERT: AD 365 LYS cc_start: 0.8555 (tptt) cc_final: 0.7920 (ttmm) REVERT: AD 368 LEU cc_start: 0.8347 (mp) cc_final: 0.8123 (mt) REVERT: AD 394 ASP cc_start: 0.8238 (m-30) cc_final: 0.7560 (t0) REVERT: AD 398 GLU cc_start: 0.7001 (OUTLIER) cc_final: 0.6125 (mp0) REVERT: AD 403 ASP cc_start: 0.6969 (t0) cc_final: 0.6601 (t0) REVERT: AE 30 MET cc_start: 0.8453 (mmm) cc_final: 0.8239 (mmm) REVERT: AE 40 GLU cc_start: 0.8180 (mt-10) cc_final: 0.7308 (mm-30) REVERT: AE 95 LYS cc_start: 0.8422 (OUTLIER) cc_final: 0.8092 (ptpt) REVERT: AF 63 LYS cc_start: 0.6446 (mptt) cc_final: 0.5821 (pttp) REVERT: AF 67 GLU cc_start: 0.7797 (tt0) cc_final: 0.7435 (mt-10) REVERT: AF 70 LYS cc_start: 0.7959 (mttt) cc_final: 0.7113 (tptt) REVERT: AF 138 GLU cc_start: 0.5377 (mm-30) cc_final: 0.4925 (tp30) REVERT: AF 153 GLU cc_start: 0.6599 (mm-30) cc_final: 0.6173 (tt0) REVERT: AF 155 MET cc_start: 0.8288 (mpt) cc_final: 0.7921 (mmm) REVERT: AF 229 MET cc_start: 0.7157 (tpp) cc_final: 0.6593 (tpt) REVERT: AG 118 GLU cc_start: 0.7565 (OUTLIER) cc_final: 0.6982 (tt0) REVERT: AG 125 MET cc_start: 0.7094 (tmm) cc_final: 0.6737 (tmm) REVERT: AG 132 PHE cc_start: 0.7697 (m-80) cc_final: 0.6736 (t80) REVERT: AG 162 MET cc_start: 0.7566 (mmm) cc_final: 0.7326 (tpp) REVERT: AG 164 ASP cc_start: 0.8112 (m-30) cc_final: 0.7861 (m-30) REVERT: AG 239 GLU cc_start: 0.8316 (mt-10) cc_final: 0.7909 (tm-30) REVERT: AG 242 GLN cc_start: 0.7470 (tp-100) cc_final: 0.6598 (mp10) REVERT: AG 253 LYS cc_start: 0.6486 (mttt) cc_final: 0.5959 (mmtp) REVERT: AG 275 LYS cc_start: 0.7911 (mttt) cc_final: 0.7329 (mtpp) REVERT: AG 292 ARG cc_start: 0.7263 (ptp-170) cc_final: 0.6813 (ptp90) REVERT: AG 309 ASP cc_start: 0.7581 (m-30) cc_final: 0.7239 (m-30) REVERT: AG 312 GLN cc_start: 0.8151 (mt0) cc_final: 0.7373 (mp10) REVERT: AH 110 GLU cc_start: 0.7917 (pt0) cc_final: 0.7603 (pt0) REVERT: AH 125 HIS cc_start: 0.7482 (t-90) cc_final: 0.7109 (t-170) REVERT: AH 140 TYR cc_start: 0.7645 (m-80) cc_final: 0.7340 (m-80) REVERT: AH 148 LEU cc_start: 0.6938 (OUTLIER) cc_final: 0.6236 (pp) REVERT: AH 149 THR cc_start: 0.4912 (OUTLIER) cc_final: 0.4418 (p) REVERT: AH 158 GLU cc_start: 0.6585 (tp30) cc_final: 0.6190 (mm-30) REVERT: AH 166 GLU cc_start: 0.7936 (pm20) cc_final: 0.6842 (pm20) REVERT: AH 178 GLU cc_start: 0.5620 (mt-10) cc_final: 0.4642 (mm-30) REVERT: AI 69 GLU cc_start: 0.7147 (OUTLIER) cc_final: 0.6303 (mp0) REVERT: AI 74 ARG cc_start: 0.7275 (mpt90) cc_final: 0.6998 (mmt-90) REVERT: AI 112 CYS cc_start: 0.7898 (m) cc_final: 0.7396 (m) REVERT: AI 171 GLU cc_start: 0.7526 (OUTLIER) cc_final: 0.7141 (tp30) REVERT: AI 172 VAL cc_start: 0.9049 (t) cc_final: 0.8810 (m) REVERT: AI 192 ARG cc_start: 0.8326 (ptm-80) cc_final: 0.8109 (ptm-80) REVERT: AJ 68 ARG cc_start: 0.7549 (mtt180) cc_final: 0.7196 (mtt-85) REVERT: AK 28 HIS cc_start: 0.5611 (m-70) cc_final: 0.4578 (m-70) REVERT: AK 113 HIS cc_start: 0.8474 (t70) cc_final: 0.7909 (t-170) REVERT: AL 84 LYS cc_start: 0.7923 (pttm) cc_final: 0.7640 (ptmt) REVERT: AL 97 MET cc_start: 0.8416 (OUTLIER) cc_final: 0.7266 (mpt) REVERT: AL 102 GLU cc_start: 0.7616 (mm-30) cc_final: 0.7075 (mm-30) REVERT: AL 103 MET cc_start: 0.7745 (ttt) cc_final: 0.7512 (tmm) REVERT: AL 106 ILE cc_start: 0.6939 (OUTLIER) cc_final: 0.6591 (mm) REVERT: AL 109 GLU cc_start: 0.8735 (pp20) cc_final: 0.8480 (pp20) REVERT: AL 123 ARG cc_start: 0.7840 (OUTLIER) cc_final: 0.7266 (ttp-110) REVERT: AL 141 GLU cc_start: 0.8567 (tt0) cc_final: 0.7905 (mt-10) REVERT: AL 158 MET cc_start: 0.7592 (mtm) cc_final: 0.7301 (mtm) REVERT: AL 161 ASP cc_start: 0.8589 (m-30) cc_final: 0.8194 (t0) REVERT: AL 172 ASN cc_start: 0.8701 (m-40) cc_final: 0.8441 (m-40) REVERT: AM 33 ARG cc_start: 0.7689 (OUTLIER) cc_final: 0.7293 (mtm-85) REVERT: AM 35 VAL cc_start: 0.8464 (OUTLIER) cc_final: 0.8123 (m) REVERT: AM 63 GLU cc_start: 0.7973 (mm-30) cc_final: 0.7682 (mt-10) REVERT: AM 65 LEU cc_start: 0.8751 (mp) cc_final: 0.8510 (mp) REVERT: AM 69 ASN cc_start: 0.7761 (OUTLIER) cc_final: 0.6786 (p0) REVERT: AM 118 VAL cc_start: 0.5561 (t) cc_final: 0.5359 (p) REVERT: AN 17 VAL cc_start: 0.8966 (OUTLIER) cc_final: 0.8744 (p) REVERT: AN 34 VAL cc_start: 0.8050 (t) cc_final: 0.7630 (m) REVERT: AN 98 LYS cc_start: 0.8078 (mttm) cc_final: 0.7734 (mttp) REVERT: AN 107 GLU cc_start: 0.8164 (tp30) cc_final: 0.7859 (tt0) REVERT: AO 57 LYS cc_start: 0.5891 (pttm) cc_final: 0.5450 (ptpt) REVERT: AO 89 ARG cc_start: 0.8041 (ptt-90) cc_final: 0.7414 (ptp90) REVERT: AO 91 ARG cc_start: 0.7260 (OUTLIER) cc_final: 0.5835 (ptt90) REVERT: AO 124 GLU cc_start: 0.8507 (mt-10) cc_final: 0.7648 (tm-30) REVERT: AO 125 GLN cc_start: 0.8347 (mt0) cc_final: 0.8040 (mt0) REVERT: AO 149 ARG cc_start: 0.8429 (mtt180) cc_final: 0.8199 (mtt180) REVERT: AO 155 GLN cc_start: 0.8363 (tt0) cc_final: 0.7684 (tm-30) REVERT: AO 156 LYS cc_start: 0.7721 (ptmt) cc_final: 0.7404 (pttt) REVERT: AO 171 GLU cc_start: 0.8337 (mp0) cc_final: 0.7933 (mp0) REVERT: AO 200 TYR cc_start: 0.7710 (m-80) cc_final: 0.7175 (m-80) REVERT: AP 78 GLN cc_start: 0.8255 (OUTLIER) cc_final: 0.7835 (tt0) REVERT: AQ 13 MET cc_start: 0.8101 (mmm) cc_final: 0.7670 (mmm) REVERT: AQ 20 GLU cc_start: 0.8274 (tp30) cc_final: 0.7955 (tm-30) REVERT: AQ 67 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8501 (mm-30) REVERT: AR 81 LYS cc_start: 0.8777 (mttt) cc_final: 0.8222 (mtmt) REVERT: AR 97 GLU cc_start: 0.8053 (mm-30) cc_final: 0.7515 (mt-10) REVERT: AR 113 GLU cc_start: 0.8562 (mt-10) cc_final: 0.8160 (tp30) REVERT: AR 133 GLU cc_start: 0.8320 (mt-10) cc_final: 0.8016 (pt0) REVERT: AR 183 LYS cc_start: 0.7233 (OUTLIER) cc_final: 0.6801 (mttm) REVERT: AR 192 MET cc_start: 0.7716 (tpp) cc_final: 0.7314 (mpp) REVERT: AR 200 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7499 (tp30) REVERT: AR 256 ARG cc_start: 0.7848 (mtm180) cc_final: 0.7321 (ptm160) REVERT: AR 278 ASN cc_start: 0.6563 (t0) cc_final: 0.6316 (m-40) REVERT: AR 304 TYR cc_start: 0.7264 (t80) cc_final: 0.7038 (t80) REVERT: AS 17 ARG cc_start: 0.7809 (ttp80) cc_final: 0.7382 (ptm-80) REVERT: AS 36 ASP cc_start: 0.8499 (m-30) cc_final: 0.8270 (m-30) REVERT: AS 48 ARG cc_start: 0.7891 (mtt180) cc_final: 0.7479 (ttp-110) REVERT: AS 61 GLN cc_start: 0.8270 (OUTLIER) cc_final: 0.7922 (tt0) REVERT: AS 103 TYR cc_start: 0.7686 (t80) cc_final: 0.7424 (t80) REVERT: AT 46 LYS cc_start: 0.8055 (mmtt) cc_final: 0.7750 (mttt) REVERT: AT 114 ARG cc_start: 0.8729 (tpp-160) cc_final: 0.8168 (mmm160) REVERT: AT 116 GLU cc_start: 0.8850 (mt-10) cc_final: 0.8058 (tp30) REVERT: AU 36 LYS cc_start: 0.7136 (mttt) cc_final: 0.6851 (mmtm) REVERT: AU 58 GLU cc_start: 0.7656 (tp30) cc_final: 0.7193 (tp30) REVERT: AU 94 LYS cc_start: 0.8011 (pttp) cc_final: 0.6988 (mptt) REVERT: AU 106 MET cc_start: 0.8924 (mmm) cc_final: 0.8717 (mmm) REVERT: AU 126 GLN cc_start: 0.6276 (tp40) cc_final: 0.5993 (tp40) REVERT: AU 169 THR cc_start: 0.8030 (t) cc_final: 0.7678 (p) REVERT: AU 184 ARG cc_start: 0.7630 (ttm170) cc_final: 0.7284 (mtt90) REVERT: AV 58 ASP cc_start: 0.7123 (t70) cc_final: 0.6802 (t0) REVERT: AV 90 TYR cc_start: 0.3527 (OUTLIER) cc_final: 0.1710 (t80) REVERT: AV 110 HIS cc_start: 0.6339 (OUTLIER) cc_final: 0.5877 (t-90) REVERT: AV 118 LYS cc_start: 0.7335 (tttt) cc_final: 0.7067 (tmmt) REVERT: AV 140 ASP cc_start: 0.4439 (OUTLIER) cc_final: 0.3710 (m-30) REVERT: AV 148 MET cc_start: 0.5702 (mtp) cc_final: 0.4925 (mmm) REVERT: AV 155 GLU cc_start: 0.5511 (mm-30) cc_final: 0.4961 (pt0) REVERT: AV 209 LEU cc_start: 0.5640 (OUTLIER) cc_final: 0.5419 (mm) REVERT: AV 246 ASN cc_start: 0.5726 (m-40) cc_final: 0.5500 (t0) REVERT: AV 261 GLN cc_start: 0.6168 (tt0) cc_final: 0.5957 (tt0) REVERT: AV 290 LEU cc_start: 0.6683 (mp) cc_final: 0.6466 (tt) REVERT: AV 314 VAL cc_start: 0.5836 (t) cc_final: 0.5516 (t) REVERT: AV 321 GLU cc_start: 0.4236 (tp30) cc_final: 0.3666 (mm-30) REVERT: AV 324 GLN cc_start: 0.7184 (tt0) cc_final: 0.6195 (mm-40) REVERT: AV 333 ARG cc_start: 0.6694 (mtm180) cc_final: 0.6203 (mtp180) REVERT: AV 370 GLU cc_start: 0.2752 (OUTLIER) cc_final: 0.2473 (mt-10) REVERT: AV 376 GLU cc_start: 0.7239 (OUTLIER) cc_final: 0.6297 (pt0) REVERT: AV 380 GLN cc_start: 0.7052 (mm110) cc_final: 0.6532 (pt0) REVERT: AW 103 ARG cc_start: 0.6421 (OUTLIER) cc_final: 0.5881 (ptt180) REVERT: AW 114 ILE cc_start: 0.8169 (mt) cc_final: 0.7920 (mp) REVERT: AW 125 ARG cc_start: 0.8440 (mtt180) cc_final: 0.8042 (mtt-85) REVERT: AW 166 ASN cc_start: 0.8053 (t0) cc_final: 0.7694 (t0) REVERT: AX 62 GLN cc_start: 0.5196 (OUTLIER) cc_final: 0.4669 (mm-40) REVERT: AX 76 GLU cc_start: 0.7503 (tm-30) cc_final: 0.7039 (pt0) REVERT: AX 114 ASN cc_start: 0.6390 (m110) cc_final: 0.5379 (p0) REVERT: AX 147 LYS cc_start: 0.5559 (OUTLIER) cc_final: 0.4878 (ttpp) REVERT: AX 178 PHE cc_start: 0.4537 (p90) cc_final: 0.3663 (m-80) REVERT: AX 234 ARG cc_start: 0.3725 (mpt180) cc_final: 0.3013 (tmm160) REVERT: AX 321 LYS cc_start: 0.5896 (mttm) cc_final: 0.5236 (tppt) REVERT: AX 326 GLN cc_start: 0.8246 (tt0) cc_final: 0.7680 (mm-40) REVERT: AX 370 LYS cc_start: 0.7697 (mmmt) cc_final: 0.7232 (ptmm) REVERT: AX 377 LYS cc_start: 0.7104 (mttt) cc_final: 0.6571 (tptt) REVERT: AY 303 GLN cc_start: 0.8170 (tt0) cc_final: 0.7443 (mm-40) REVERT: AY 331 HIS cc_start: 0.7608 (OUTLIER) cc_final: 0.6238 (t-90) REVERT: AY 376 PHE cc_start: 0.6194 (OUTLIER) cc_final: 0.5910 (t80) REVERT: AZ 37 PHE cc_start: 0.6772 (m-80) cc_final: 0.6184 (m-80) REVERT: AZ 42 LEU cc_start: 0.6916 (OUTLIER) cc_final: 0.6637 (mp) REVERT: A0 26 ASN cc_start: 0.7928 (t0) cc_final: 0.6771 (p0) REVERT: A0 132 GLU cc_start: 0.7726 (tm-30) cc_final: 0.7307 (mt-10) REVERT: A1 53 LEU cc_start: 0.7284 (mt) cc_final: 0.7082 (mp) REVERT: A1 59 LYS cc_start: 0.6278 (pttt) cc_final: 0.5818 (ptpp) REVERT: A1 60 MET cc_start: 0.6761 (ptp) cc_final: 0.6503 (ppp) REVERT: A1 70 TYR cc_start: 0.6301 (OUTLIER) cc_final: 0.5221 (t80) REVERT: A1 87 MET cc_start: 0.6057 (tpp) cc_final: 0.5315 (tpt) REVERT: A1 120 LYS cc_start: 0.7268 (OUTLIER) cc_final: 0.6786 (mttm) REVERT: A1 132 GLU cc_start: 0.6884 (mt-10) cc_final: 0.6330 (mm-30) REVERT: A1 183 ASP cc_start: 0.6173 (p0) cc_final: 0.5953 (p0) REVERT: A1 249 GLU cc_start: 0.6474 (OUTLIER) cc_final: 0.6072 (pt0) REVERT: A1 260 ARG cc_start: 0.7632 (mmt180) cc_final: 0.7348 (mtm110) REVERT: A2 7 ARG cc_start: 0.8122 (ttm170) cc_final: 0.7651 (ttp-170) REVERT: A2 12 ARG cc_start: 0.8054 (OUTLIER) cc_final: 0.7277 (mpt180) REVERT: A2 24 ASN cc_start: 0.8899 (p0) cc_final: 0.8327 (p0) REVERT: A2 25 LYS cc_start: 0.8536 (mttt) cc_final: 0.7827 (mmtt) REVERT: A2 36 ARG cc_start: 0.7883 (ptt90) cc_final: 0.7441 (tpt90) REVERT: A2 48 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7654 (tt0) REVERT: A2 109 GLN cc_start: 0.7982 (mt0) cc_final: 0.7209 (pt0) REVERT: A2 116 TYR cc_start: 0.8090 (p90) cc_final: 0.7591 (p90) REVERT: A3 163 ARG cc_start: 0.7494 (mtt180) cc_final: 0.6982 (mmt90) REVERT: A4 96 MET cc_start: 0.4844 (ptm) cc_final: 0.4544 (ptt) REVERT: A4 110 LYS cc_start: 0.7658 (tttt) cc_final: 0.7444 (ttpt) REVERT: A4 420 MET cc_start: 0.6864 (OUTLIER) cc_final: 0.6351 (mmm) REVERT: A4 436 HIS cc_start: 0.4032 (OUTLIER) cc_final: 0.3163 (p-80) REVERT: A4 457 TYR cc_start: 0.6661 (t80) cc_final: 0.5441 (t80) outliers start: 710 outliers final: 474 residues processed: 3125 average time/residue: 1.2399 time to fit residues: 6709.2195 Evaluate side-chains 3127 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 560 poor density : 2567 time to evaluate : 8.984 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 82 SER Chi-restraints excluded: chain D residue 91 ILE Chi-restraints excluded: chain D residue 166 SER Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 223 THR Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 243 THR Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 286 ILE Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 113 ASP Chi-restraints excluded: chain E residue 121 LEU Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 153 SER Chi-restraints excluded: chain E residue 166 ARG Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain E residue 304 LEU Chi-restraints excluded: chain E residue 336 ASN Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 137 ARG Chi-restraints excluded: chain F residue 141 ILE Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 176 VAL Chi-restraints excluded: chain F residue 239 THR Chi-restraints excluded: chain F residue 292 ASP Chi-restraints excluded: chain H residue 54 VAL Chi-restraints excluded: chain H residue 62 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 96 ILE Chi-restraints excluded: chain I residue 98 VAL Chi-restraints excluded: chain I residue 121 ILE Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 154 LEU Chi-restraints excluded: chain I residue 161 VAL Chi-restraints excluded: chain I residue 168 LEU Chi-restraints excluded: chain I residue 177 LEU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 30 MET Chi-restraints excluded: chain J residue 46 ILE Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 84 GLN Chi-restraints excluded: chain J residue 86 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain J residue 147 SER Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain K residue 13 THR Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 50 LEU Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 130 ASP Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 125 THR Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain M residue 59 ARG Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 105 ILE Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 130 GLN Chi-restraints excluded: chain M residue 132 LEU Chi-restraints excluded: chain M residue 135 ASP Chi-restraints excluded: chain M residue 146 ASP Chi-restraints excluded: chain M residue 158 LEU Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 209 GLU Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 273 TRP Chi-restraints excluded: chain N residue 59 VAL Chi-restraints excluded: chain N residue 113 MET Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 166 ARG Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 177 ASP Chi-restraints excluded: chain N residue 181 HIS Chi-restraints excluded: chain N residue 199 ARG Chi-restraints excluded: chain N residue 201 ASP Chi-restraints excluded: chain N residue 226 ILE Chi-restraints excluded: chain O residue 17 ARG Chi-restraints excluded: chain O residue 20 LEU Chi-restraints excluded: chain O residue 26 ILE Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 42 ILE Chi-restraints excluded: chain O residue 53 ARG Chi-restraints excluded: chain O residue 60 ILE Chi-restraints excluded: chain O residue 104 TYR Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 128 ASN Chi-restraints excluded: chain O residue 130 LEU Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 140 SER Chi-restraints excluded: chain P residue 50 ARG Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain P residue 97 ASN Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain P residue 162 SER Chi-restraints excluded: chain Q residue 79 GLU Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 198 SER Chi-restraints excluded: chain Q residue 220 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 94 GLN Chi-restraints excluded: chain S residue 64 VAL Chi-restraints excluded: chain S residue 84 ASN Chi-restraints excluded: chain S residue 116 ILE Chi-restraints excluded: chain S residue 131 GLU Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 153 LEU Chi-restraints excluded: chain S residue 166 SER Chi-restraints excluded: chain S residue 182 LYS Chi-restraints excluded: chain T residue 47 ILE Chi-restraints excluded: chain T residue 48 SER Chi-restraints excluded: chain T residue 146 THR Chi-restraints excluded: chain T residue 152 CYS Chi-restraints excluded: chain T residue 163 ARG Chi-restraints excluded: chain T residue 211 THR Chi-restraints excluded: chain U residue 50 ARG Chi-restraints excluded: chain U residue 87 ILE Chi-restraints excluded: chain V residue 39 ILE Chi-restraints excluded: chain V residue 69 ASP Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 117 HIS Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 171 ILE Chi-restraints excluded: chain V residue 191 LEU Chi-restraints excluded: chain W residue 69 THR Chi-restraints excluded: chain W residue 70 GLN Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 64 ASP Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 GLU Chi-restraints excluded: chain X residue 101 LEU Chi-restraints excluded: chain X residue 109 LEU Chi-restraints excluded: chain X residue 142 ASP Chi-restraints excluded: chain X residue 155 SER Chi-restraints excluded: chain X residue 196 ILE Chi-restraints excluded: chain X residue 220 GLU Chi-restraints excluded: chain Y residue 172 ILE Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 99 VAL Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 114 LYS Chi-restraints excluded: chain Z residue 135 SER Chi-restraints excluded: chain Z residue 138 CYS Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain Z residue 145 LEU Chi-restraints excluded: chain 0 residue 85 ARG Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 122 LEU Chi-restraints excluded: chain 0 residue 128 GLU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 1 residue 38 ARG Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 2 residue 89 SER Chi-restraints excluded: chain 3 residue 94 LEU Chi-restraints excluded: chain 3 residue 98 SER Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 4 residue 71 VAL Chi-restraints excluded: chain 4 residue 81 LEU Chi-restraints excluded: chain 5 residue 94 HIS Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 5 residue 157 VAL Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 180 ILE Chi-restraints excluded: chain 5 residue 208 THR Chi-restraints excluded: chain 5 residue 212 THR Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 262 ILE Chi-restraints excluded: chain 5 residue 268 CYS Chi-restraints excluded: chain 5 residue 275 ASN Chi-restraints excluded: chain 5 residue 294 LEU Chi-restraints excluded: chain 5 residue 298 ASN Chi-restraints excluded: chain 5 residue 304 LEU Chi-restraints excluded: chain 5 residue 305 GLN Chi-restraints excluded: chain 5 residue 308 GLN Chi-restraints excluded: chain 5 residue 344 SER Chi-restraints excluded: chain 5 residue 361 THR Chi-restraints excluded: chain 5 residue 371 LYS Chi-restraints excluded: chain 5 residue 373 LEU Chi-restraints excluded: chain 5 residue 381 LEU Chi-restraints excluded: chain 5 residue 383 TYR Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 226 LEU Chi-restraints excluded: chain 6 residue 245 VAL Chi-restraints excluded: chain 6 residue 265 ILE Chi-restraints excluded: chain 6 residue 279 ILE Chi-restraints excluded: chain 6 residue 302 ASP Chi-restraints excluded: chain 6 residue 316 LEU Chi-restraints excluded: chain 6 residue 328 THR Chi-restraints excluded: chain 6 residue 372 SER Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 67 VAL Chi-restraints excluded: chain 7 residue 73 THR Chi-restraints excluded: chain 7 residue 103 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 7 residue 182 ASP Chi-restraints excluded: chain 7 residue 219 LEU Chi-restraints excluded: chain 7 residue 252 VAL Chi-restraints excluded: chain 7 residue 259 ASP Chi-restraints excluded: chain 7 residue 263 VAL Chi-restraints excluded: chain 8 residue 107 THR Chi-restraints excluded: chain 8 residue 147 LEU Chi-restraints excluded: chain 8 residue 158 HIS Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain a residue 48 GLU Chi-restraints excluded: chain a residue 118 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 78 GLU Chi-restraints excluded: chain b residue 112 VAL Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 65 ASN Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 85 LEU Chi-restraints excluded: chain c residue 88 LEU Chi-restraints excluded: chain c residue 153 ILE Chi-restraints excluded: chain c residue 203 LEU Chi-restraints excluded: chain c residue 211 THR Chi-restraints excluded: chain c residue 220 ILE Chi-restraints excluded: chain c residue 235 ILE Chi-restraints excluded: chain c residue 240 LEU Chi-restraints excluded: chain c residue 249 ASN Chi-restraints excluded: chain c residue 255 SER Chi-restraints excluded: chain c residue 269 LEU Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 307 PHE Chi-restraints excluded: chain c residue 310 ASN Chi-restraints excluded: chain d residue 128 TYR Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 150 LEU Chi-restraints excluded: chain d residue 164 VAL Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 192 SER Chi-restraints excluded: chain d residue 218 THR Chi-restraints excluded: chain d residue 276 ILE Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain e residue 84 TYR Chi-restraints excluded: chain e residue 137 ILE Chi-restraints excluded: chain e residue 138 THR Chi-restraints excluded: chain e residue 139 GLU Chi-restraints excluded: chain e residue 153 LEU Chi-restraints excluded: chain e residue 161 VAL Chi-restraints excluded: chain e residue 238 LEU Chi-restraints excluded: chain e residue 243 PHE Chi-restraints excluded: chain e residue 253 VAL Chi-restraints excluded: chain f residue 95 LEU Chi-restraints excluded: chain f residue 108 GLN Chi-restraints excluded: chain f residue 127 MET Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 188 GLU Chi-restraints excluded: chain g residue 57 ILE Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain g residue 107 MET Chi-restraints excluded: chain g residue 132 LEU Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 120 MET Chi-restraints excluded: chain h residue 123 VAL Chi-restraints excluded: chain h residue 138 SER Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 36 LEU Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 65 ASN Chi-restraints excluded: chain i residue 73 LEU Chi-restraints excluded: chain i residue 110 LEU Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 53 ASP Chi-restraints excluded: chain j residue 93 LEU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 27 VAL Chi-restraints excluded: chain k residue 28 GLU Chi-restraints excluded: chain k residue 76 MET Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain o residue 12 ILE Chi-restraints excluded: chain o residue 23 ARG Chi-restraints excluded: chain o residue 50 SER Chi-restraints excluded: chain o residue 59 GLU Chi-restraints excluded: chain o residue 74 ILE Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 101 TRP Chi-restraints excluded: chain p residue 59 TRP Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 135 LEU Chi-restraints excluded: chain p residue 140 SER Chi-restraints excluded: chain p residue 157 MET Chi-restraints excluded: chain p residue 186 GLU Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 47 THR Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 102 SER Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 76 ASN Chi-restraints excluded: chain r residue 104 ILE Chi-restraints excluded: chain r residue 108 CYS Chi-restraints excluded: chain r residue 118 CYS Chi-restraints excluded: chain s residue 66 TRP Chi-restraints excluded: chain s residue 69 THR Chi-restraints excluded: chain s residue 92 MET Chi-restraints excluded: chain s residue 157 LEU Chi-restraints excluded: chain s residue 171 VAL Chi-restraints excluded: chain s residue 200 LEU Chi-restraints excluded: chain s residue 204 CYS Chi-restraints excluded: chain s residue 243 ILE Chi-restraints excluded: chain s residue 279 GLU Chi-restraints excluded: chain s residue 284 VAL Chi-restraints excluded: chain s residue 306 LEU Chi-restraints excluded: chain s residue 316 CYS Chi-restraints excluded: chain s residue 323 VAL Chi-restraints excluded: chain s residue 336 THR Chi-restraints excluded: chain s residue 362 THR Chi-restraints excluded: chain s residue 373 GLN Chi-restraints excluded: chain s residue 379 LEU Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 407 ASP Chi-restraints excluded: chain s residue 409 ASP Chi-restraints excluded: chain s residue 414 ASN Chi-restraints excluded: chain s residue 416 ASP Chi-restraints excluded: chain AB residue 207 VAL Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AB residue 240 ASP Chi-restraints excluded: chain AB residue 246 VAL Chi-restraints excluded: chain AC residue 37 ASN Chi-restraints excluded: chain AC residue 77 ASP Chi-restraints excluded: chain AC residue 138 TYR Chi-restraints excluded: chain AC residue 144 SER Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AC residue 158 VAL Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 156 THR Chi-restraints excluded: chain AD residue 159 GLN Chi-restraints excluded: chain AD residue 161 SER Chi-restraints excluded: chain AD residue 196 ASN Chi-restraints excluded: chain AD residue 202 SER Chi-restraints excluded: chain AD residue 214 THR Chi-restraints excluded: chain AD residue 217 ASP Chi-restraints excluded: chain AD residue 220 THR Chi-restraints excluded: chain AD residue 241 ILE Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 336 VAL Chi-restraints excluded: chain AD residue 398 GLU Chi-restraints excluded: chain AD residue 413 THR Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 44 GLU Chi-restraints excluded: chain AE residue 95 LYS Chi-restraints excluded: chain AE residue 105 CYS Chi-restraints excluded: chain AE residue 119 SER Chi-restraints excluded: chain AF residue 35 SER Chi-restraints excluded: chain AF residue 92 SER Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 205 LEU Chi-restraints excluded: chain AF residue 214 HIS Chi-restraints excluded: chain AG residue 72 ASP Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 118 GLU Chi-restraints excluded: chain AG residue 172 LEU Chi-restraints excluded: chain AG residue 211 GLU Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 267 MET Chi-restraints excluded: chain AG residue 329 THR Chi-restraints excluded: chain AG residue 392 THR Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 106 ILE Chi-restraints excluded: chain AH residue 145 LEU Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 149 THR Chi-restraints excluded: chain AH residue 160 ILE Chi-restraints excluded: chain AI residue 69 GLU Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AJ residue 43 LYS Chi-restraints excluded: chain AJ residue 126 VAL Chi-restraints excluded: chain AK residue 50 GLU Chi-restraints excluded: chain AK residue 82 SER Chi-restraints excluded: chain AK residue 85 VAL Chi-restraints excluded: chain AK residue 110 VAL Chi-restraints excluded: chain AK residue 128 TRP Chi-restraints excluded: chain AL residue 97 MET Chi-restraints excluded: chain AL residue 106 ILE Chi-restraints excluded: chain AL residue 123 ARG Chi-restraints excluded: chain AL residue 145 LYS Chi-restraints excluded: chain AL residue 181 ILE Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AM residue 21 LEU Chi-restraints excluded: chain AM residue 33 ARG Chi-restraints excluded: chain AM residue 34 ILE Chi-restraints excluded: chain AM residue 35 VAL Chi-restraints excluded: chain AM residue 53 SER Chi-restraints excluded: chain AM residue 60 SER Chi-restraints excluded: chain AM residue 69 ASN Chi-restraints excluded: chain AM residue 110 LEU Chi-restraints excluded: chain AN residue 8 VAL Chi-restraints excluded: chain AN residue 17 VAL Chi-restraints excluded: chain AN residue 22 MET Chi-restraints excluded: chain AN residue 31 THR Chi-restraints excluded: chain AN residue 65 LEU Chi-restraints excluded: chain AN residue 77 VAL Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AO residue 80 ASN Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 91 ARG Chi-restraints excluded: chain AO residue 95 ILE Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 108 CYS Chi-restraints excluded: chain AO residue 111 HIS Chi-restraints excluded: chain AO residue 115 VAL Chi-restraints excluded: chain AO residue 151 THR Chi-restraints excluded: chain AP residue 62 LEU Chi-restraints excluded: chain AP residue 65 CYS Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AP residue 78 GLN Chi-restraints excluded: chain AP residue 138 ILE Chi-restraints excluded: chain AQ residue 16 GLU Chi-restraints excluded: chain AR residue 71 MET Chi-restraints excluded: chain AR residue 83 THR Chi-restraints excluded: chain AR residue 136 VAL Chi-restraints excluded: chain AR residue 165 ILE Chi-restraints excluded: chain AR residue 171 PHE Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 230 LEU Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 267 TYR Chi-restraints excluded: chain AR residue 279 LYS Chi-restraints excluded: chain AR residue 300 LEU Chi-restraints excluded: chain AR residue 307 LEU Chi-restraints excluded: chain AS residue 12 ILE Chi-restraints excluded: chain AS residue 14 SER Chi-restraints excluded: chain AS residue 25 LEU Chi-restraints excluded: chain AS residue 61 GLN Chi-restraints excluded: chain AS residue 121 THR Chi-restraints excluded: chain AT residue 21 VAL Chi-restraints excluded: chain AT residue 52 ILE Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 87 LEU Chi-restraints excluded: chain AT residue 88 VAL Chi-restraints excluded: chain AT residue 117 GLU Chi-restraints excluded: chain AU residue 34 LEU Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 138 GLU Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AU residue 168 ILE Chi-restraints excluded: chain AU residue 196 LEU Chi-restraints excluded: chain AV residue 72 ILE Chi-restraints excluded: chain AV residue 73 SER Chi-restraints excluded: chain AV residue 75 LEU Chi-restraints excluded: chain AV residue 77 ASP Chi-restraints excluded: chain AV residue 90 TYR Chi-restraints excluded: chain AV residue 110 HIS Chi-restraints excluded: chain AV residue 123 ASP Chi-restraints excluded: chain AV residue 140 ASP Chi-restraints excluded: chain AV residue 209 LEU Chi-restraints excluded: chain AV residue 370 GLU Chi-restraints excluded: chain AV residue 376 GLU Chi-restraints excluded: chain AV residue 378 ASN Chi-restraints excluded: chain AW residue 82 SER Chi-restraints excluded: chain AW residue 103 ARG Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 135 GLN Chi-restraints excluded: chain AW residue 144 LEU Chi-restraints excluded: chain AX residue 62 GLN Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 122 ILE Chi-restraints excluded: chain AX residue 147 LYS Chi-restraints excluded: chain AX residue 182 LEU Chi-restraints excluded: chain AX residue 259 LEU Chi-restraints excluded: chain AX residue 260 VAL Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 279 LYS Chi-restraints excluded: chain AX residue 285 GLU Chi-restraints excluded: chain AX residue 302 HIS Chi-restraints excluded: chain AX residue 313 THR Chi-restraints excluded: chain AX residue 381 LEU Chi-restraints excluded: chain AX residue 383 LEU Chi-restraints excluded: chain AX residue 391 LEU Chi-restraints excluded: chain AY residue 329 HIS Chi-restraints excluded: chain AY residue 331 HIS Chi-restraints excluded: chain AY residue 366 VAL Chi-restraints excluded: chain AY residue 376 PHE Chi-restraints excluded: chain AZ residue 33 VAL Chi-restraints excluded: chain AZ residue 42 LEU Chi-restraints excluded: chain AZ residue 57 THR Chi-restraints excluded: chain AZ residue 68 LEU Chi-restraints excluded: chain AZ residue 72 ARG Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 91 GLU Chi-restraints excluded: chain A0 residue 198 MET Chi-restraints excluded: chain A1 residue 70 TYR Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 120 LYS Chi-restraints excluded: chain A1 residue 133 TRP Chi-restraints excluded: chain A1 residue 147 PHE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 199 CYS Chi-restraints excluded: chain A1 residue 209 THR Chi-restraints excluded: chain A1 residue 249 GLU Chi-restraints excluded: chain A1 residue 255 ASN Chi-restraints excluded: chain A1 residue 297 VAL Chi-restraints excluded: chain A1 residue 322 VAL Chi-restraints excluded: chain A2 residue 12 ARG Chi-restraints excluded: chain A2 residue 47 THR Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 61 PHE Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 128 LYS Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 70 VAL Chi-restraints excluded: chain A4 residue 78 VAL Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A4 residue 105 SER Chi-restraints excluded: chain A4 residue 420 MET Chi-restraints excluded: chain A4 residue 436 HIS Chi-restraints excluded: chain A4 residue 475 LEU Chi-restraints excluded: chain A4 residue 478 TYR Chi-restraints excluded: chain A4 residue 481 LEU Chi-restraints excluded: chain A4 residue 500 LEU Chi-restraints excluded: chain A4 residue 508 VAL Chi-restraints excluded: chain A4 residue 526 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 478 optimal weight: 0.7980 chunk 1281 optimal weight: 3.9990 chunk 281 optimal weight: 0.1980 chunk 835 optimal weight: 4.9990 chunk 351 optimal weight: 0.9990 chunk 1424 optimal weight: 20.0000 chunk 1182 optimal weight: 0.9990 chunk 659 optimal weight: 4.9990 chunk 118 optimal weight: 6.9990 chunk 471 optimal weight: 0.5980 chunk 747 optimal weight: 8.9990 overall best weight: 0.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 184 ASN ** I 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 100 GLN ** I 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 GLN L 64 ASN M 53 HIS ** P 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 158 GLN ** S 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 35 ASN Y 157 GLN 3 154 GLN ** 5 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 66 GLN 6 174 HIS 6 308 GLN 7 165 ASN 7 298 GLN b 25 GLN ** b 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 207 ASN e 96 GLN ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 271 GLN h 135 GLN ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 65 HIS p 143 GLN ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 127 ASN ** AE 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AG 171 ASN AG 318 HIS ** AI 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AL 174 ASN AQ 73 ASN AR 224 HIS AS 107 GLN AT 37 HIS AT 51 ASN ** AV 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AX 164 ASN ** AX 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 56 HIS A0 107 GLN ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 455 ASN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7475 moved from start: 0.4908 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.058 166840 Z= 0.157 Angle : 0.629 15.130 237152 Z= 0.313 Chirality : 0.037 0.287 28018 Planarity : 0.005 0.081 21290 Dihedral : 21.552 179.680 51481 Min Nonbonded Distance : 1.893 Molprobity Statistics. All-atom Clashscore : 10.94 Ramachandran Plot: Outliers : 0.55 % Allowed : 5.81 % Favored : 93.63 % Rotamer: Outliers : 5.21 % Allowed : 23.35 % Favored : 71.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.18 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.23 (0.08), residues: 12628 helix: 2.39 (0.07), residues: 4929 sheet: -1.03 (0.13), residues: 1432 loop : -1.48 (0.08), residues: 6267 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.062 0.001 TRPAO 56 HIS 0.015 0.001 HISAV 188 PHE 0.026 0.001 PHEAW 120 TYR 0.053 0.001 TYRA0 34 ARG 0.012 0.000 ARG 6 141 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3357 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 591 poor density : 2766 time to evaluate : 9.141 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 68 SER cc_start: 0.8763 (t) cc_final: 0.8185 (p) REVERT: D 101 LYS cc_start: 0.8271 (mttt) cc_final: 0.7935 (mtmt) REVERT: D 106 MET cc_start: 0.8634 (mtp) cc_final: 0.8397 (mtm) REVERT: D 115 GLU cc_start: 0.8565 (mp0) cc_final: 0.8161 (mp0) REVERT: D 118 LYS cc_start: 0.7410 (mptt) cc_final: 0.7176 (mmtt) REVERT: D 163 ILE cc_start: 0.8044 (mt) cc_final: 0.7670 (mm) REVERT: D 237 LEU cc_start: 0.8082 (mt) cc_final: 0.7664 (mm) REVERT: D 253 ASN cc_start: 0.7852 (t0) cc_final: 0.7618 (p0) REVERT: E 50 ASP cc_start: 0.7331 (t0) cc_final: 0.7125 (t0) REVERT: E 84 PRO cc_start: 0.8725 (Cg_endo) cc_final: 0.8495 (Cg_exo) REVERT: E 141 LYS cc_start: 0.7336 (tttt) cc_final: 0.6979 (tppt) REVERT: E 163 GLU cc_start: 0.7306 (mt-10) cc_final: 0.6975 (tp30) REVERT: E 279 LYS cc_start: 0.7490 (tttt) cc_final: 0.6750 (tptt) REVERT: E 288 SER cc_start: 0.8863 (m) cc_final: 0.8518 (p) REVERT: E 293 LYS cc_start: 0.7667 (mttt) cc_final: 0.7467 (mtpt) REVERT: E 331 ASP cc_start: 0.8747 (OUTLIER) cc_final: 0.8113 (p0) REVERT: F 60 ARG cc_start: 0.8173 (mpp80) cc_final: 0.7218 (mmt180) REVERT: F 63 GLN cc_start: 0.8917 (mt0) cc_final: 0.8418 (mm-40) REVERT: F 73 GLU cc_start: 0.7567 (tm-30) cc_final: 0.6953 (tm-30) REVERT: F 75 GLU cc_start: 0.8146 (mt-10) cc_final: 0.7713 (mt-10) REVERT: F 81 ASP cc_start: 0.7400 (OUTLIER) cc_final: 0.7110 (p0) REVERT: F 108 ARG cc_start: 0.8635 (OUTLIER) cc_final: 0.6272 (tmt90) REVERT: F 135 ARG cc_start: 0.8545 (mtt90) cc_final: 0.7947 (mtp85) REVERT: F 137 ARG cc_start: 0.8195 (OUTLIER) cc_final: 0.7511 (ptp-170) REVERT: F 194 GLU cc_start: 0.6803 (mt-10) cc_final: 0.6381 (mt-10) REVERT: F 208 HIS cc_start: 0.8449 (t-90) cc_final: 0.7900 (t-170) REVERT: F 249 ASN cc_start: 0.7513 (p0) cc_final: 0.7046 (p0) REVERT: F 293 PHE cc_start: 0.8066 (t80) cc_final: 0.7568 (t80) REVERT: H 70 LYS cc_start: 0.8263 (mttt) cc_final: 0.7374 (ttpt) REVERT: H 84 GLU cc_start: 0.7685 (tt0) cc_final: 0.7212 (tt0) REVERT: H 89 ARG cc_start: 0.7541 (ttt180) cc_final: 0.7052 (ttm-80) REVERT: I 81 LEU cc_start: 0.7357 (tm) cc_final: 0.7027 (pp) REVERT: I 90 PHE cc_start: 0.6675 (OUTLIER) cc_final: 0.6436 (t80) REVERT: I 95 MET cc_start: 0.3769 (tmm) cc_final: 0.3330 (ptm) REVERT: I 121 ILE cc_start: 0.4949 (OUTLIER) cc_final: 0.4432 (tt) REVERT: I 152 MET cc_start: 0.6870 (ptm) cc_final: 0.6653 (ptt) REVERT: I 164 MET cc_start: 0.7219 (ttt) cc_final: 0.6991 (ppp) REVERT: J 112 VAL cc_start: 0.7795 (t) cc_final: 0.7482 (p) REVERT: J 116 HIS cc_start: 0.6542 (OUTLIER) cc_final: 0.5993 (t70) REVERT: K 26 GLN cc_start: 0.7736 (OUTLIER) cc_final: 0.6822 (mt0) REVERT: K 52 ASP cc_start: 0.8335 (t0) cc_final: 0.7985 (t0) REVERT: K 88 ARG cc_start: 0.8231 (mtt90) cc_final: 0.7675 (mmp80) REVERT: K 89 GLN cc_start: 0.8958 (mt0) cc_final: 0.8431 (mt0) REVERT: K 131 GLU cc_start: 0.8746 (mt-10) cc_final: 0.8220 (mm-30) REVERT: K 135 GLU cc_start: 0.8015 (tp30) cc_final: 0.7607 (tp30) REVERT: K 176 TYR cc_start: 0.7259 (t80) cc_final: 0.6960 (t80) REVERT: L 78 LYS cc_start: 0.8370 (mtmt) cc_final: 0.8152 (mtpt) REVERT: L 113 ASN cc_start: 0.8551 (t0) cc_final: 0.8098 (m-40) REVERT: L 134 TYR cc_start: 0.8719 (m-80) cc_final: 0.8367 (m-80) REVERT: M 11 ARG cc_start: 0.7420 (mtt180) cc_final: 0.7148 (ttm-80) REVERT: M 23 SER cc_start: 0.8481 (p) cc_final: 0.8164 (t) REVERT: M 30 ASN cc_start: 0.8434 (t0) cc_final: 0.7718 (t0) REVERT: M 117 ASP cc_start: 0.6816 (t0) cc_final: 0.6359 (t0) REVERT: M 151 LYS cc_start: 0.8903 (tttt) cc_final: 0.7632 (mmtt) REVERT: M 154 ILE cc_start: 0.8798 (mt) cc_final: 0.8580 (tt) REVERT: M 158 LEU cc_start: 0.7739 (OUTLIER) cc_final: 0.7472 (mp) REVERT: M 162 LEU cc_start: 0.6993 (OUTLIER) cc_final: 0.6744 (tt) REVERT: M 252 LEU cc_start: 0.7599 (mm) cc_final: 0.7388 (mt) REVERT: M 273 TRP cc_start: 0.7627 (OUTLIER) cc_final: 0.7195 (m-10) REVERT: M 284 LYS cc_start: 0.7090 (mttt) cc_final: 0.6787 (mptt) REVERT: N 166 ARG cc_start: 0.6614 (OUTLIER) cc_final: 0.5429 (mmt90) REVERT: N 170 GLU cc_start: 0.8688 (mt-10) cc_final: 0.8462 (mp0) REVERT: N 173 GLN cc_start: 0.7935 (tp40) cc_final: 0.7141 (tp40) REVERT: N 201 ASP cc_start: 0.7809 (OUTLIER) cc_final: 0.7566 (m-30) REVERT: N 208 ASN cc_start: 0.7333 (m-40) cc_final: 0.6806 (m110) REVERT: N 223 MET cc_start: 0.8914 (mmm) cc_final: 0.7867 (mmm) REVERT: O 17 ARG cc_start: 0.7659 (OUTLIER) cc_final: 0.7015 (mtt180) REVERT: O 18 MET cc_start: 0.8390 (mmp) cc_final: 0.8034 (mmm) REVERT: O 53 ARG cc_start: 0.7175 (OUTLIER) cc_final: 0.6821 (ttm170) REVERT: O 107 MET cc_start: 0.7662 (ttp) cc_final: 0.7276 (ttm) REVERT: O 139 ASP cc_start: 0.8817 (OUTLIER) cc_final: 0.8299 (m-30) REVERT: P 79 ARG cc_start: 0.8254 (OUTLIER) cc_final: 0.7707 (ptm160) REVERT: P 141 ASN cc_start: 0.8717 (OUTLIER) cc_final: 0.8126 (m-40) REVERT: P 173 GLU cc_start: 0.8247 (tt0) cc_final: 0.7672 (tp30) REVERT: Q 95 GLU cc_start: 0.8689 (OUTLIER) cc_final: 0.8446 (mm-30) REVERT: Q 111 PHE cc_start: 0.9038 (p90) cc_final: 0.8601 (p90) REVERT: Q 132 GLN cc_start: 0.9050 (mt0) cc_final: 0.8842 (mm-40) REVERT: Q 161 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7572 (mt-10) REVERT: Q 180 GLU cc_start: 0.7545 (mt-10) cc_final: 0.6867 (mm-30) REVERT: Q 224 MET cc_start: 0.8906 (mmm) cc_final: 0.8238 (tpp) REVERT: Q 253 GLN cc_start: 0.8173 (mm-40) cc_final: 0.7857 (mt0) REVERT: Q 254 MET cc_start: 0.7681 (tpp) cc_final: 0.7139 (mpp) REVERT: Q 267 PHE cc_start: 0.7872 (m-80) cc_final: 0.7603 (m-80) REVERT: Q 268 ASP cc_start: 0.8127 (t0) cc_final: 0.7848 (t0) REVERT: R 64 MET cc_start: 0.7972 (tpp) cc_final: 0.7701 (tpp) REVERT: R 144 ARG cc_start: 0.7825 (mtm180) cc_final: 0.6698 (mtm180) REVERT: S 81 LYS cc_start: 0.8223 (mmmt) cc_final: 0.7872 (tppt) REVERT: S 162 GLU cc_start: 0.7814 (pt0) cc_final: 0.7443 (pt0) REVERT: T 53 LYS cc_start: 0.7929 (mtpt) cc_final: 0.7623 (mtpp) REVERT: T 63 LEU cc_start: 0.6526 (mp) cc_final: 0.5882 (tt) REVERT: T 133 ASN cc_start: 0.8329 (t0) cc_final: 0.7898 (t0) REVERT: T 163 ARG cc_start: 0.6078 (mtt-85) cc_final: 0.5548 (mtt180) REVERT: U 3 ARG cc_start: 0.8101 (ptm-80) cc_final: 0.7645 (ttp-170) REVERT: U 10 TYR cc_start: 0.7251 (t80) cc_final: 0.6417 (t80) REVERT: U 46 MET cc_start: 0.8903 (mmm) cc_final: 0.8675 (mmm) REVERT: U 47 GLU cc_start: 0.8498 (mp0) cc_final: 0.8268 (mp0) REVERT: U 79 ARG cc_start: 0.7969 (ttm170) cc_final: 0.7303 (ttp80) REVERT: U 83 ARG cc_start: 0.8308 (mtt-85) cc_final: 0.7757 (mtm180) REVERT: V 33 ARG cc_start: 0.7497 (ttt180) cc_final: 0.6758 (tmt-80) REVERT: V 57 PHE cc_start: 0.6858 (m-80) cc_final: 0.6491 (m-80) REVERT: V 95 TYR cc_start: 0.8358 (m-80) cc_final: 0.7012 (m-80) REVERT: V 98 ILE cc_start: 0.8201 (tt) cc_final: 0.7856 (pt) REVERT: V 108 MET cc_start: 0.8284 (OUTLIER) cc_final: 0.6306 (tmt) REVERT: V 118 ARG cc_start: 0.7641 (mtp85) cc_final: 0.7387 (mtp85) REVERT: V 119 GLN cc_start: 0.7305 (mt0) cc_final: 0.7079 (tt0) REVERT: V 204 ILE cc_start: 0.7852 (mt) cc_final: 0.7594 (tp) REVERT: V 207 THR cc_start: 0.8323 (p) cc_final: 0.8096 (p) REVERT: V 211 LYS cc_start: 0.8588 (tptt) cc_final: 0.7879 (mttp) REVERT: W 109 ARG cc_start: 0.8043 (mtt180) cc_final: 0.6916 (ptt180) REVERT: W 128 LYS cc_start: 0.7974 (OUTLIER) cc_final: 0.7699 (mmtt) REVERT: W 143 LYS cc_start: 0.8620 (mttt) cc_final: 0.8352 (mttm) REVERT: X 76 GLN cc_start: 0.8937 (mm110) cc_final: 0.8446 (mm-40) REVERT: X 83 GLU cc_start: 0.8309 (OUTLIER) cc_final: 0.7457 (pm20) REVERT: X 122 LYS cc_start: 0.7398 (mttp) cc_final: 0.7052 (ttmt) REVERT: X 152 ASP cc_start: 0.8385 (t0) cc_final: 0.7652 (m-30) REVERT: X 173 ASP cc_start: 0.7873 (m-30) cc_final: 0.7649 (m-30) REVERT: X 221 LYS cc_start: 0.8645 (mtpt) cc_final: 0.7587 (tmmt) REVERT: X 222 ASP cc_start: 0.8393 (t0) cc_final: 0.8166 (t0) REVERT: Y 70 ASP cc_start: 0.8098 (t0) cc_final: 0.7827 (t0) REVERT: Y 115 LEU cc_start: 0.8206 (tp) cc_final: 0.7874 (tp) REVERT: Y 192 LYS cc_start: 0.8520 (tttt) cc_final: 0.8144 (ttpt) REVERT: Y 224 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7445 (pt0) REVERT: Y 225 ASN cc_start: 0.8000 (t0) cc_final: 0.7729 (t0) REVERT: Z 145 LEU cc_start: 0.7627 (OUTLIER) cc_final: 0.7425 (tp) REVERT: Z 148 GLN cc_start: 0.7206 (mt0) cc_final: 0.6903 (mm-40) REVERT: 0 85 ARG cc_start: 0.8333 (OUTLIER) cc_final: 0.7104 (mtt90) REVERT: 0 102 LYS cc_start: 0.8203 (mttt) cc_final: 0.7899 (mmmm) REVERT: 0 106 ASN cc_start: 0.8188 (m-40) cc_final: 0.7962 (m-40) REVERT: 0 136 GLU cc_start: 0.8270 (mm-30) cc_final: 0.7704 (mm-30) REVERT: 0 168 GLN cc_start: 0.6769 (tm-30) cc_final: 0.5674 (pp30) REVERT: 0 176 GLU cc_start: 0.8429 (mp0) cc_final: 0.7968 (tm-30) REVERT: 1 20 MET cc_start: 0.7492 (mmm) cc_final: 0.6485 (mmm) REVERT: 1 58 GLU cc_start: 0.7865 (tt0) cc_final: 0.7146 (tt0) REVERT: 1 60 LYS cc_start: 0.8732 (mttt) cc_final: 0.8425 (tttt) REVERT: 1 61 LYS cc_start: 0.7101 (ttpt) cc_final: 0.6770 (ttpt) REVERT: 3 101 LYS cc_start: 0.8534 (mmmt) cc_final: 0.7950 (mttp) REVERT: 3 159 ASP cc_start: 0.8084 (m-30) cc_final: 0.7744 (m-30) REVERT: 3 170 ASN cc_start: 0.8299 (m-40) cc_final: 0.7846 (m-40) REVERT: 3 185 ASN cc_start: 0.8651 (t0) cc_final: 0.7960 (t0) REVERT: 4 85 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7609 (mpt-90) REVERT: 5 83 LYS cc_start: 0.6824 (ptpp) cc_final: 0.6171 (ttmt) REVERT: 5 112 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.6767 (ttp80) REVERT: 5 172 LYS cc_start: 0.7333 (mtpt) cc_final: 0.7085 (mmtt) REVERT: 5 304 LEU cc_start: 0.8091 (OUTLIER) cc_final: 0.7444 (mm) REVERT: 5 308 GLN cc_start: 0.8254 (OUTLIER) cc_final: 0.7268 (mt0) REVERT: 5 328 LEU cc_start: 0.7213 (tp) cc_final: 0.6862 (mt) REVERT: 5 329 TYR cc_start: 0.7798 (m-80) cc_final: 0.7339 (m-80) REVERT: 5 377 ASP cc_start: 0.8019 (m-30) cc_final: 0.7655 (m-30) REVERT: 5 412 ARG cc_start: 0.8110 (mtm-85) cc_final: 0.7610 (mtp-110) REVERT: 6 59 ARG cc_start: 0.8232 (mmm-85) cc_final: 0.7796 (mtm-85) REVERT: 6 191 ASN cc_start: 0.7852 (t0) cc_final: 0.7460 (t0) REVERT: 6 203 GLU cc_start: 0.7466 (OUTLIER) cc_final: 0.7111 (mm-30) REVERT: 6 270 PHE cc_start: 0.8081 (m-80) cc_final: 0.7835 (m-10) REVERT: 7 51 GLU cc_start: 0.8013 (tp30) cc_final: 0.7637 (tp30) REVERT: 7 55 GLN cc_start: 0.6974 (mm-40) cc_final: 0.6587 (mm-40) REVERT: 7 61 ARG cc_start: 0.7475 (mmp80) cc_final: 0.6256 (ptp90) REVERT: 7 63 GLU cc_start: 0.8480 (tt0) cc_final: 0.7982 (mt-10) REVERT: 7 80 VAL cc_start: 0.8165 (t) cc_final: 0.7811 (m) REVERT: 7 99 TYR cc_start: 0.8149 (m-80) cc_final: 0.6592 (m-80) REVERT: 7 115 MET cc_start: 0.8755 (mmm) cc_final: 0.8425 (mmp) REVERT: 7 166 LEU cc_start: 0.8330 (mt) cc_final: 0.7881 (mt) REVERT: 7 176 SER cc_start: 0.9123 (t) cc_final: 0.8859 (p) REVERT: 7 180 CYS cc_start: 0.8329 (m) cc_final: 0.7918 (m) REVERT: 7 181 TYR cc_start: 0.7542 (t80) cc_final: 0.7164 (t80) REVERT: 7 205 ASP cc_start: 0.8116 (m-30) cc_final: 0.7683 (t0) REVERT: 7 222 GLU cc_start: 0.6380 (mt-10) cc_final: 0.6163 (mm-30) REVERT: 7 241 GLU cc_start: 0.6957 (mt-10) cc_final: 0.6627 (mt-10) REVERT: 7 243 LYS cc_start: 0.8424 (mmtt) cc_final: 0.8158 (mtmt) REVERT: 8 172 GLU cc_start: 0.7147 (mt-10) cc_final: 0.6644 (tp30) REVERT: 9 46 SER cc_start: 0.8937 (t) cc_final: 0.8507 (p) REVERT: 9 76 TYR cc_start: 0.8655 (m-80) cc_final: 0.8339 (m-80) REVERT: 9 83 GLU cc_start: 0.7672 (pm20) cc_final: 0.7390 (tp30) REVERT: 9 128 PHE cc_start: 0.8206 (m-80) cc_final: 0.8000 (m-10) REVERT: 9 134 ASN cc_start: 0.8200 (m110) cc_final: 0.7732 (m110) REVERT: a 54 ASP cc_start: 0.7500 (p0) cc_final: 0.7193 (p0) REVERT: a 113 SER cc_start: 0.8267 (m) cc_final: 0.7877 (m) REVERT: a 134 LYS cc_start: 0.7218 (ttmt) cc_final: 0.6922 (tttm) REVERT: b 123 ASN cc_start: 0.8305 (m-40) cc_final: 0.8094 (p0) REVERT: b 141 ARG cc_start: 0.7969 (ttm-80) cc_final: 0.7559 (ttm110) REVERT: c 44 GLU cc_start: 0.7013 (OUTLIER) cc_final: 0.6672 (mm-30) REVERT: c 65 ASN cc_start: 0.7237 (OUTLIER) cc_final: 0.6594 (p0) REVERT: c 99 LYS cc_start: 0.8291 (mttt) cc_final: 0.8061 (tttt) REVERT: c 154 LYS cc_start: 0.8562 (mttt) cc_final: 0.7891 (tppt) REVERT: c 158 ASP cc_start: 0.8189 (m-30) cc_final: 0.7700 (t0) REVERT: c 203 LEU cc_start: 0.8056 (OUTLIER) cc_final: 0.7786 (tt) REVERT: c 220 ILE cc_start: 0.8164 (OUTLIER) cc_final: 0.7953 (tp) REVERT: c 233 LYS cc_start: 0.7666 (pttt) cc_final: 0.7369 (mtmm) REVERT: c 270 TYR cc_start: 0.8238 (m-80) cc_final: 0.7341 (m-80) REVERT: c 278 LYS cc_start: 0.8268 (mttt) cc_final: 0.7838 (mptt) REVERT: d 172 MET cc_start: 0.7163 (ptm) cc_final: 0.6265 (mtt) REVERT: d 190 GLU cc_start: 0.6713 (mt-10) cc_final: 0.6055 (tt0) REVERT: d 222 LEU cc_start: 0.7191 (tp) cc_final: 0.6914 (tp) REVERT: d 235 GLN cc_start: 0.7585 (mp10) cc_final: 0.7382 (mp10) REVERT: e 68 GLU cc_start: 0.8810 (tp30) cc_final: 0.7960 (mt-10) REVERT: e 84 TYR cc_start: 0.5491 (OUTLIER) cc_final: 0.5142 (p90) REVERT: e 126 GLN cc_start: 0.6885 (pt0) cc_final: 0.6402 (pp30) REVERT: e 139 GLU cc_start: 0.4155 (OUTLIER) cc_final: 0.2701 (tm-30) REVERT: e 173 LEU cc_start: 0.6474 (tp) cc_final: 0.6271 (tt) REVERT: e 185 ARG cc_start: 0.6210 (mmm-85) cc_final: 0.5751 (mmm-85) REVERT: e 201 GLU cc_start: 0.6279 (mp0) cc_final: 0.6072 (mp0) REVERT: f 58 LYS cc_start: 0.7606 (mttt) cc_final: 0.7358 (mtmm) REVERT: f 88 TYR cc_start: 0.7586 (m-10) cc_final: 0.7088 (m-80) REVERT: f 104 GLU cc_start: 0.7717 (mt-10) cc_final: 0.6631 (tm-30) REVERT: f 144 MET cc_start: 0.1381 (pmm) cc_final: 0.0976 (pmm) REVERT: f 188 GLU cc_start: 0.5278 (OUTLIER) cc_final: 0.4746 (pm20) REVERT: g 49 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7435 (mm-30) REVERT: g 81 ASN cc_start: 0.8147 (p0) cc_final: 0.7545 (t0) REVERT: g 116 ASP cc_start: 0.7388 (OUTLIER) cc_final: 0.6898 (t70) REVERT: h 103 HIS cc_start: 0.8342 (m-70) cc_final: 0.7970 (m-70) REVERT: i 73 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8449 (mt) REVERT: i 81 ARG cc_start: 0.8223 (OUTLIER) cc_final: 0.7872 (ttp-170) REVERT: j 46 LEU cc_start: 0.8625 (mt) cc_final: 0.8393 (mt) REVERT: j 61 LYS cc_start: 0.6914 (OUTLIER) cc_final: 0.6583 (mptt) REVERT: j 85 ASP cc_start: 0.7981 (m-30) cc_final: 0.7679 (m-30) REVERT: j 100 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7538 (mm-30) REVERT: k 67 LEU cc_start: 0.5263 (mp) cc_final: 0.4912 (mp) REVERT: l 125 ASN cc_start: 0.8515 (m-40) cc_final: 0.8268 (m110) REVERT: l 129 HIS cc_start: 0.7600 (t-90) cc_final: 0.7329 (t70) REVERT: m 54 VAL cc_start: 0.6207 (t) cc_final: 0.5888 (p) REVERT: m 77 MET cc_start: 0.6823 (tmm) cc_final: 0.6586 (tmm) REVERT: o 23 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7601 (ttm170) REVERT: o 27 VAL cc_start: 0.9471 (t) cc_final: 0.9175 (p) REVERT: o 39 LEU cc_start: 0.8461 (mt) cc_final: 0.8196 (mp) REVERT: o 42 GLU cc_start: 0.8518 (tp30) cc_final: 0.8120 (tt0) REVERT: o 59 GLU cc_start: 0.9010 (pp20) cc_final: 0.8440 (pp20) REVERT: o 81 LYS cc_start: 0.7562 (ttpt) cc_final: 0.7336 (ttpt) REVERT: o 93 ASP cc_start: 0.7945 (t70) cc_final: 0.7676 (m-30) REVERT: o 101 TRP cc_start: 0.8599 (OUTLIER) cc_final: 0.8076 (m-10) REVERT: p 124 LYS cc_start: 0.9117 (OUTLIER) cc_final: 0.8574 (pttm) REVERT: p 130 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.8077 (tt) REVERT: q 43 GLU cc_start: 0.5737 (OUTLIER) cc_final: 0.3861 (mm-30) REVERT: q 50 TRP cc_start: 0.7512 (p-90) cc_final: 0.6570 (p-90) REVERT: q 83 ARG cc_start: 0.8196 (tpp80) cc_final: 0.7537 (ttm110) REVERT: q 88 GLU cc_start: 0.7722 (tt0) cc_final: 0.7290 (tm-30) REVERT: q 90 ARG cc_start: 0.7948 (mtt180) cc_final: 0.7217 (mmp-170) REVERT: q 110 GLU cc_start: 0.7094 (OUTLIER) cc_final: 0.6743 (pp20) REVERT: q 128 MET cc_start: 0.8093 (tpp) cc_final: 0.7627 (tpp) REVERT: r 47 THR cc_start: 0.4934 (m) cc_final: 0.4584 (p) REVERT: r 69 GLN cc_start: 0.8529 (mm-40) cc_final: 0.8192 (mp10) REVERT: r 103 LYS cc_start: 0.8331 (mttt) cc_final: 0.7956 (tttp) REVERT: r 154 TRP cc_start: 0.8858 (m100) cc_final: 0.8622 (m100) REVERT: r 164 LYS cc_start: 0.8568 (mttt) cc_final: 0.8209 (mttp) REVERT: r 170 ASN cc_start: 0.8984 (t0) cc_final: 0.8643 (t0) REVERT: r 173 ARG cc_start: 0.8492 (mtt-85) cc_final: 0.8072 (mmm-85) REVERT: r 183 ASP cc_start: 0.7996 (m-30) cc_final: 0.7628 (p0) REVERT: s 92 MET cc_start: 0.8104 (OUTLIER) cc_final: 0.7603 (ptm) REVERT: s 143 ARG cc_start: 0.7870 (ttt180) cc_final: 0.7485 (ttm170) REVERT: s 161 ARG cc_start: 0.7638 (ttt180) cc_final: 0.7296 (ptm-80) REVERT: s 165 ARG cc_start: 0.8455 (ttt180) cc_final: 0.7878 (ttm110) REVERT: s 168 GLU cc_start: 0.7615 (tt0) cc_final: 0.6942 (mt-10) REVERT: s 200 LEU cc_start: 0.8494 (OUTLIER) cc_final: 0.8183 (tt) REVERT: s 201 ASP cc_start: 0.8512 (m-30) cc_final: 0.8017 (m-30) REVERT: s 227 ASP cc_start: 0.7078 (t70) cc_final: 0.6749 (t70) REVERT: s 265 LYS cc_start: 0.8011 (mttt) cc_final: 0.7570 (mmtt) REVERT: s 352 THR cc_start: 0.8872 (p) cc_final: 0.8590 (t) REVERT: s 373 GLN cc_start: 0.8491 (OUTLIER) cc_final: 0.7973 (tm-30) REVERT: s 375 ASN cc_start: 0.8414 (m-40) cc_final: 0.7681 (m110) REVERT: s 403 GLU cc_start: 0.8816 (tp30) cc_final: 0.8449 (tp30) REVERT: s 404 THR cc_start: 0.7719 (OUTLIER) cc_final: 0.7319 (p) REVERT: s 411 LYS cc_start: 0.8032 (tmtt) cc_final: 0.7761 (tmtt) REVERT: s 423 HIS cc_start: 0.8210 (m-70) cc_final: 0.7722 (m90) REVERT: AB 77 GLU cc_start: 0.8168 (tm-30) cc_final: 0.7748 (tm-30) REVERT: AB 86 ASP cc_start: 0.8679 (m-30) cc_final: 0.8386 (m-30) REVERT: AB 118 LEU cc_start: 0.6870 (mt) cc_final: 0.6657 (mt) REVERT: AB 126 GLN cc_start: 0.7998 (tp40) cc_final: 0.7760 (tp40) REVERT: AB 204 GLU cc_start: 0.8062 (tt0) cc_final: 0.7737 (tt0) REVERT: AB 249 TYR cc_start: 0.8034 (m-10) cc_final: 0.7621 (m-80) REVERT: AB 254 GLN cc_start: 0.8245 (tm-30) cc_final: 0.8033 (tt0) REVERT: AC 55 GLU cc_start: 0.8488 (tt0) cc_final: 0.8263 (tp30) REVERT: AC 111 LYS cc_start: 0.6598 (mttt) cc_final: 0.5983 (mttt) REVERT: AD 165 GLN cc_start: 0.4712 (tt0) cc_final: 0.4508 (tt0) REVERT: AD 177 GLU cc_start: 0.7442 (mt-10) cc_final: 0.7211 (mm-30) REVERT: AD 194 SER cc_start: 0.8534 (OUTLIER) cc_final: 0.8143 (p) REVERT: AD 196 ASN cc_start: 0.8741 (t0) cc_final: 0.8301 (t0) REVERT: AD 217 ASP cc_start: 0.8715 (OUTLIER) cc_final: 0.8318 (p0) REVERT: AD 219 ASP cc_start: 0.7559 (t70) cc_final: 0.7069 (m-30) REVERT: AD 284 ARG cc_start: 0.8731 (OUTLIER) cc_final: 0.8318 (mtm180) REVERT: AD 304 LYS cc_start: 0.7858 (ttmm) cc_final: 0.7489 (tttm) REVERT: AD 342 MET cc_start: 0.7719 (mmm) cc_final: 0.7453 (tpp) REVERT: AD 354 SER cc_start: 0.8699 (m) cc_final: 0.8382 (p) REVERT: AD 365 LYS cc_start: 0.8590 (tptt) cc_final: 0.7813 (mttt) REVERT: AD 368 LEU cc_start: 0.8305 (mp) cc_final: 0.8098 (mt) REVERT: AD 394 ASP cc_start: 0.8232 (m-30) cc_final: 0.7560 (t0) REVERT: AD 398 GLU cc_start: 0.7008 (OUTLIER) cc_final: 0.6217 (mp0) REVERT: AD 403 ASP cc_start: 0.7010 (t0) cc_final: 0.6644 (t0) REVERT: AE 11 LYS cc_start: 0.5520 (OUTLIER) cc_final: 0.5104 (mppt) REVERT: AE 27 GLU cc_start: 0.7555 (tp30) cc_final: 0.7352 (tp30) REVERT: AE 30 MET cc_start: 0.8495 (mmm) cc_final: 0.8244 (mmm) REVERT: AE 40 GLU cc_start: 0.8157 (mt-10) cc_final: 0.7314 (mm-30) REVERT: AE 95 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8026 (ptpt) REVERT: AF 63 LYS cc_start: 0.6378 (mptt) cc_final: 0.5675 (pttp) REVERT: AF 67 GLU cc_start: 0.7778 (tt0) cc_final: 0.7427 (mt-10) REVERT: AF 70 LYS cc_start: 0.8071 (mttt) cc_final: 0.7228 (tptt) REVERT: AF 138 GLU cc_start: 0.5503 (mm-30) cc_final: 0.4953 (tp30) REVERT: AF 153 GLU cc_start: 0.6509 (mm-30) cc_final: 0.6103 (tt0) REVERT: AF 155 MET cc_start: 0.8165 (mpt) cc_final: 0.7910 (mmm) REVERT: AF 187 MET cc_start: 0.8157 (tpp) cc_final: 0.7898 (mmm) REVERT: AG 125 MET cc_start: 0.7086 (tmm) cc_final: 0.6627 (tmm) REVERT: AG 132 PHE cc_start: 0.7679 (m-80) cc_final: 0.6728 (t80) REVERT: AG 162 MET cc_start: 0.7482 (mmm) cc_final: 0.7133 (tpp) REVERT: AG 164 ASP cc_start: 0.8096 (m-30) cc_final: 0.7852 (m-30) REVERT: AG 239 GLU cc_start: 0.8345 (mt-10) cc_final: 0.8073 (tm-30) REVERT: AG 242 GLN cc_start: 0.7444 (tp-100) cc_final: 0.6534 (mp10) REVERT: AG 253 LYS cc_start: 0.6478 (mttt) cc_final: 0.5893 (mmtp) REVERT: AG 275 LYS cc_start: 0.7828 (mttt) cc_final: 0.7214 (mtpp) REVERT: AG 292 ARG cc_start: 0.7248 (ptp-170) cc_final: 0.6732 (ptp90) REVERT: AG 309 ASP cc_start: 0.7562 (m-30) cc_final: 0.7243 (m-30) REVERT: AG 312 GLN cc_start: 0.7931 (mt0) cc_final: 0.7257 (mp10) REVERT: AG 395 LYS cc_start: 0.6891 (mttt) cc_final: 0.6080 (tmtt) REVERT: AH 110 GLU cc_start: 0.7950 (pt0) cc_final: 0.7661 (pt0) REVERT: AH 125 HIS cc_start: 0.7373 (t-90) cc_final: 0.6955 (t-170) REVERT: AH 148 LEU cc_start: 0.6268 (OUTLIER) cc_final: 0.5672 (pp) REVERT: AH 149 THR cc_start: 0.5529 (OUTLIER) cc_final: 0.4852 (p) REVERT: AH 166 GLU cc_start: 0.7906 (pm20) cc_final: 0.6906 (pm20) REVERT: AI 82 GLU cc_start: 0.7845 (mp0) cc_final: 0.7556 (mp0) REVERT: AI 96 GLN cc_start: 0.8444 (mt0) cc_final: 0.8206 (mt0) REVERT: AI 105 GLU cc_start: 0.7976 (tp30) cc_final: 0.7758 (tp30) REVERT: AI 112 CYS cc_start: 0.7763 (m) cc_final: 0.7240 (m) REVERT: AI 171 GLU cc_start: 0.7492 (OUTLIER) cc_final: 0.7174 (tp30) REVERT: AI 192 ARG cc_start: 0.8235 (ptm-80) cc_final: 0.8016 (ptm-80) REVERT: AJ 68 ARG cc_start: 0.7541 (mtt180) cc_final: 0.7216 (mtt-85) REVERT: AK 75 ILE cc_start: 0.4955 (tp) cc_final: 0.4656 (tt) REVERT: AK 113 HIS cc_start: 0.8273 (t70) cc_final: 0.7664 (t-170) REVERT: AL 75 ASP cc_start: 0.8396 (m-30) cc_final: 0.7997 (t0) REVERT: AL 76 TYR cc_start: 0.7507 (m-10) cc_final: 0.7290 (m-10) REVERT: AL 84 LYS cc_start: 0.7878 (pttm) cc_final: 0.7631 (ptmt) REVERT: AL 97 MET cc_start: 0.8431 (OUTLIER) cc_final: 0.8216 (mmm) REVERT: AL 102 GLU cc_start: 0.7744 (mm-30) cc_final: 0.7145 (mm-30) REVERT: AL 106 ILE cc_start: 0.6935 (OUTLIER) cc_final: 0.6662 (mm) REVERT: AL 123 ARG cc_start: 0.7819 (OUTLIER) cc_final: 0.7284 (ttp-110) REVERT: AL 141 GLU cc_start: 0.8554 (tt0) cc_final: 0.7918 (mt-10) REVERT: AL 158 MET cc_start: 0.7443 (mtm) cc_final: 0.7182 (mtm) REVERT: AL 161 ASP cc_start: 0.8592 (m-30) cc_final: 0.8207 (t0) REVERT: AL 172 ASN cc_start: 0.8738 (m-40) cc_final: 0.8477 (m-40) REVERT: AM 33 ARG cc_start: 0.7480 (OUTLIER) cc_final: 0.7094 (mtm-85) REVERT: AM 63 GLU cc_start: 0.7955 (mm-30) cc_final: 0.7699 (mt-10) REVERT: AM 69 ASN cc_start: 0.7808 (OUTLIER) cc_final: 0.6638 (p0) REVERT: AM 114 ARG cc_start: 0.6470 (mtt180) cc_final: 0.6244 (tpt90) REVERT: AN 34 VAL cc_start: 0.8098 (t) cc_final: 0.7684 (m) REVERT: AN 46 ARG cc_start: 0.7475 (ptp90) cc_final: 0.7069 (ptp-170) REVERT: AN 107 GLU cc_start: 0.8046 (tp30) cc_final: 0.7749 (tt0) REVERT: AO 57 LYS cc_start: 0.5962 (pttm) cc_final: 0.5670 (ptpt) REVERT: AO 89 ARG cc_start: 0.7941 (ptt-90) cc_final: 0.7589 (ptp90) REVERT: AO 118 ARG cc_start: 0.6574 (mtm180) cc_final: 0.6369 (mtm180) REVERT: AO 125 GLN cc_start: 0.8088 (mt0) cc_final: 0.7864 (mt0) REVERT: AO 155 GLN cc_start: 0.8402 (tt0) cc_final: 0.7710 (tm-30) REVERT: AO 156 LYS cc_start: 0.7695 (ptmt) cc_final: 0.7409 (pttt) REVERT: AO 171 GLU cc_start: 0.8299 (mp0) cc_final: 0.7893 (mp0) REVERT: AO 224 LEU cc_start: 0.6139 (tp) cc_final: 0.5890 (mt) REVERT: AO 227 GLU cc_start: 0.6355 (pm20) cc_final: 0.5310 (tt0) REVERT: AP 78 GLN cc_start: 0.8172 (OUTLIER) cc_final: 0.7762 (tt0) REVERT: AQ 13 MET cc_start: 0.8167 (mmm) cc_final: 0.7782 (mmm) REVERT: AQ 20 GLU cc_start: 0.8282 (tp30) cc_final: 0.7962 (tm-30) REVERT: AR 81 LYS cc_start: 0.8761 (mttt) cc_final: 0.8223 (mtmt) REVERT: AR 97 GLU cc_start: 0.8024 (mm-30) cc_final: 0.7469 (mt-10) REVERT: AR 113 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8120 (tp30) REVERT: AR 133 GLU cc_start: 0.8342 (mt-10) cc_final: 0.8079 (pt0) REVERT: AR 183 LYS cc_start: 0.7244 (OUTLIER) cc_final: 0.6813 (mttm) REVERT: AR 192 MET cc_start: 0.7646 (tpp) cc_final: 0.7278 (mpp) REVERT: AR 200 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7492 (tp30) REVERT: AR 256 ARG cc_start: 0.7850 (mtm180) cc_final: 0.7366 (ptm160) REVERT: AR 278 ASN cc_start: 0.6547 (t0) cc_final: 0.6321 (m-40) REVERT: AR 300 LEU cc_start: 0.6665 (OUTLIER) cc_final: 0.6246 (pp) REVERT: AS 17 ARG cc_start: 0.7778 (ttp80) cc_final: 0.7377 (ptm-80) REVERT: AS 38 PHE cc_start: 0.7840 (m-80) cc_final: 0.7451 (m-80) REVERT: AS 48 ARG cc_start: 0.7815 (mtt180) cc_final: 0.7456 (ttp-110) REVERT: AS 61 GLN cc_start: 0.8326 (OUTLIER) cc_final: 0.7941 (tt0) REVERT: AS 107 GLN cc_start: 0.7543 (OUTLIER) cc_final: 0.6443 (mm-40) REVERT: AS 118 PHE cc_start: 0.7768 (OUTLIER) cc_final: 0.7474 (m-80) REVERT: AT 46 LYS cc_start: 0.8139 (mmtt) cc_final: 0.7833 (mttt) REVERT: AT 65 MET cc_start: 0.7911 (mmt) cc_final: 0.7659 (mmt) REVERT: AT 114 ARG cc_start: 0.8731 (tpp-160) cc_final: 0.8153 (mmm160) REVERT: AT 116 GLU cc_start: 0.8813 (mt-10) cc_final: 0.8184 (tp30) REVERT: AU 36 LYS cc_start: 0.7088 (mttt) cc_final: 0.6810 (mmtm) REVERT: AU 58 GLU cc_start: 0.7657 (tp30) cc_final: 0.7133 (tp30) REVERT: AU 83 HIS cc_start: 0.8602 (t70) cc_final: 0.8341 (m-70) REVERT: AU 94 LYS cc_start: 0.8013 (pttp) cc_final: 0.6939 (mptt) REVERT: AU 106 MET cc_start: 0.8899 (mmm) cc_final: 0.8695 (mmm) REVERT: AU 184 ARG cc_start: 0.7625 (ttm170) cc_final: 0.7300 (mtt90) REVERT: AV 58 ASP cc_start: 0.7143 (t70) cc_final: 0.6826 (t0) REVERT: AV 83 GLU cc_start: 0.5142 (mt-10) cc_final: 0.4930 (mp0) REVERT: AV 118 LYS cc_start: 0.7491 (tttt) cc_final: 0.7098 (tmmt) REVERT: AV 140 ASP cc_start: 0.4463 (OUTLIER) cc_final: 0.3882 (m-30) REVERT: AV 148 MET cc_start: 0.4994 (mtp) cc_final: 0.4308 (mmm) REVERT: AV 155 GLU cc_start: 0.5489 (mm-30) cc_final: 0.4951 (pt0) REVERT: AV 188 HIS cc_start: 0.7205 (m-70) cc_final: 0.6994 (m90) REVERT: AV 204 PHE cc_start: 0.7031 (OUTLIER) cc_final: 0.6495 (t80) REVERT: AV 246 ASN cc_start: 0.5802 (m-40) cc_final: 0.5417 (t0) REVERT: AV 290 LEU cc_start: 0.6801 (mp) cc_final: 0.6582 (tt) REVERT: AV 314 VAL cc_start: 0.5824 (t) cc_final: 0.5513 (t) REVERT: AV 320 GLU cc_start: 0.4784 (tt0) cc_final: 0.4546 (tt0) REVERT: AV 321 GLU cc_start: 0.4438 (tp30) cc_final: 0.3884 (mm-30) REVERT: AV 324 GLN cc_start: 0.7146 (tt0) cc_final: 0.6086 (mm110) REVERT: AV 333 ARG cc_start: 0.6778 (mtm180) cc_final: 0.6132 (mtt-85) REVERT: AV 344 LEU cc_start: 0.6173 (mt) cc_final: 0.5835 (pp) REVERT: AV 370 GLU cc_start: 0.2765 (OUTLIER) cc_final: 0.2488 (tt0) REVERT: AV 376 GLU cc_start: 0.7229 (OUTLIER) cc_final: 0.6378 (pt0) REVERT: AW 103 ARG cc_start: 0.6283 (OUTLIER) cc_final: 0.5820 (ptt180) REVERT: AW 114 ILE cc_start: 0.8162 (mt) cc_final: 0.7943 (mp) REVERT: AW 125 ARG cc_start: 0.8374 (mtt180) cc_final: 0.7972 (mtt-85) REVERT: AW 166 ASN cc_start: 0.7995 (t0) cc_final: 0.7646 (t0) REVERT: AX 76 GLU cc_start: 0.7377 (tm-30) cc_final: 0.6961 (pt0) REVERT: AX 79 PHE cc_start: 0.5009 (OUTLIER) cc_final: 0.4412 (p90) REVERT: AX 114 ASN cc_start: 0.6251 (m110) cc_final: 0.5309 (p0) REVERT: AX 147 LYS cc_start: 0.5483 (OUTLIER) cc_final: 0.4961 (ttpp) REVERT: AX 178 PHE cc_start: 0.4523 (p90) cc_final: 0.3868 (m-80) REVERT: AX 227 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7419 (tt0) REVERT: AX 234 ARG cc_start: 0.3871 (mpt180) cc_final: 0.3151 (tmm160) REVERT: AX 321 LYS cc_start: 0.5985 (mttm) cc_final: 0.5224 (tppt) REVERT: AX 326 GLN cc_start: 0.8270 (tt0) cc_final: 0.7692 (mm-40) REVERT: AX 377 LYS cc_start: 0.7156 (mttt) cc_final: 0.6593 (tptt) REVERT: AY 303 GLN cc_start: 0.8220 (tt0) cc_final: 0.7444 (mm-40) REVERT: AY 376 PHE cc_start: 0.6204 (OUTLIER) cc_final: 0.5855 (t80) REVERT: AZ 24 ARG cc_start: 0.7096 (ttm170) cc_final: 0.6527 (ptm160) REVERT: AZ 37 PHE cc_start: 0.6678 (m-80) cc_final: 0.6232 (m-80) REVERT: AZ 42 LEU cc_start: 0.6843 (OUTLIER) cc_final: 0.6624 (mp) REVERT: AZ 62 MET cc_start: 0.5349 (mmm) cc_final: 0.4897 (mmm) REVERT: A0 26 ASN cc_start: 0.7837 (t0) cc_final: 0.6800 (p0) REVERT: A0 132 GLU cc_start: 0.7609 (tm-30) cc_final: 0.7149 (mt-10) REVERT: A0 169 LEU cc_start: 0.7565 (tp) cc_final: 0.7310 (mm) REVERT: A0 210 LYS cc_start: 0.5004 (mtmt) cc_final: 0.4625 (ttpt) REVERT: A1 53 LEU cc_start: 0.7317 (mt) cc_final: 0.7109 (mp) REVERT: A1 70 TYR cc_start: 0.6360 (OUTLIER) cc_final: 0.5424 (t80) REVERT: A1 85 VAL cc_start: 0.8409 (t) cc_final: 0.8073 (m) REVERT: A1 87 MET cc_start: 0.5786 (tpp) cc_final: 0.4953 (tpt) REVERT: A1 120 LYS cc_start: 0.7251 (OUTLIER) cc_final: 0.6775 (mmmt) REVERT: A1 132 GLU cc_start: 0.6960 (mt-10) cc_final: 0.6351 (mm-30) REVERT: A1 183 ASP cc_start: 0.6089 (p0) cc_final: 0.5834 (p0) REVERT: A1 203 ASP cc_start: 0.7527 (m-30) cc_final: 0.5994 (p0) REVERT: A1 249 GLU cc_start: 0.6586 (OUTLIER) cc_final: 0.6291 (pt0) REVERT: A1 260 ARG cc_start: 0.7622 (mmt180) cc_final: 0.7314 (mtm110) REVERT: A2 7 ARG cc_start: 0.8106 (ttm170) cc_final: 0.7692 (ttp-170) REVERT: A2 12 ARG cc_start: 0.8097 (OUTLIER) cc_final: 0.7780 (mmp80) REVERT: A2 24 ASN cc_start: 0.8799 (p0) cc_final: 0.8258 (p0) REVERT: A2 25 LYS cc_start: 0.8362 (mttt) cc_final: 0.7781 (mmtt) REVERT: A2 36 ARG cc_start: 0.7856 (ptt90) cc_final: 0.7220 (tpt90) REVERT: A2 48 GLU cc_start: 0.8179 (mm-30) cc_final: 0.7717 (tt0) REVERT: A2 109 GLN cc_start: 0.7921 (mt0) cc_final: 0.7100 (pt0) REVERT: A2 116 TYR cc_start: 0.8032 (p90) cc_final: 0.7569 (p90) REVERT: A3 163 ARG cc_start: 0.7458 (mtt180) cc_final: 0.6939 (mmt90) REVERT: A3 166 GLN cc_start: 0.7308 (tp40) cc_final: 0.6841 (tp40) REVERT: A4 96 MET cc_start: 0.4863 (ptm) cc_final: 0.4642 (ptt) REVERT: A4 141 MET cc_start: 0.7223 (OUTLIER) cc_final: 0.6949 (mpp) REVERT: A4 420 MET cc_start: 0.6635 (OUTLIER) cc_final: 0.6111 (mmm) REVERT: A4 436 HIS cc_start: 0.3700 (OUTLIER) cc_final: 0.2856 (p-80) REVERT: A4 457 TYR cc_start: 0.6685 (t80) cc_final: 0.5460 (t80) REVERT: A4 472 ASP cc_start: 0.4980 (OUTLIER) cc_final: 0.3614 (t0) outliers start: 591 outliers final: 345 residues processed: 3133 average time/residue: 1.2793 time to fit residues: 6965.7182 Evaluate side-chains 3045 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 432 poor density : 2613 time to evaluate : 9.261 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 82 SER Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 113 ASP Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain E residue 304 LEU Chi-restraints excluded: chain E residue 331 ASP Chi-restraints excluded: chain E residue 336 ASN Chi-restraints excluded: chain F residue 81 ASP Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 137 ARG Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 176 VAL Chi-restraints excluded: chain F residue 292 ASP Chi-restraints excluded: chain H residue 62 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 98 VAL Chi-restraints excluded: chain I residue 121 ILE Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 168 LEU Chi-restraints excluded: chain I residue 177 LEU Chi-restraints excluded: chain J residue 46 ILE Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 84 GLN Chi-restraints excluded: chain J residue 86 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain J residue 147 SER Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 26 GLN Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 101 VAL Chi-restraints excluded: chain K residue 130 ASP Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain L residue 33 GLN Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 135 ASP Chi-restraints excluded: chain M residue 158 LEU Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 273 TRP Chi-restraints excluded: chain N residue 59 VAL Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 166 ARG Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 177 ASP Chi-restraints excluded: chain N residue 201 ASP Chi-restraints excluded: chain O residue 17 ARG Chi-restraints excluded: chain O residue 26 ILE Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 53 ARG Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 140 SER Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain P residue 90 GLU Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain P residue 162 SER Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 95 GLU Chi-restraints excluded: chain Q residue 220 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain S residue 64 VAL Chi-restraints excluded: chain S residue 131 GLU Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 153 LEU Chi-restraints excluded: chain S residue 182 LYS Chi-restraints excluded: chain T residue 146 THR Chi-restraints excluded: chain T residue 152 CYS Chi-restraints excluded: chain T residue 211 THR Chi-restraints excluded: chain U residue 76 SER Chi-restraints excluded: chain V residue 39 ILE Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 117 HIS Chi-restraints excluded: chain V residue 191 LEU Chi-restraints excluded: chain W residue 128 LYS Chi-restraints excluded: chain X residue 64 ASP Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 GLU Chi-restraints excluded: chain X residue 142 ASP Chi-restraints excluded: chain X residue 155 SER Chi-restraints excluded: chain Y residue 143 ASP Chi-restraints excluded: chain Y residue 172 ILE Chi-restraints excluded: chain Y residue 190 LEU Chi-restraints excluded: chain Z residue 38 ARG Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 99 VAL Chi-restraints excluded: chain Z residue 103 ILE Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 114 LYS Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain Z residue 145 LEU Chi-restraints excluded: chain 0 residue 85 ARG Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 122 LEU Chi-restraints excluded: chain 0 residue 128 GLU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 1 residue 38 ARG Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 3 residue 94 LEU Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 148 VAL Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 4 residue 85 ARG Chi-restraints excluded: chain 5 residue 35 VAL Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 5 residue 157 VAL Chi-restraints excluded: chain 5 residue 180 ILE Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 298 ASN Chi-restraints excluded: chain 5 residue 304 LEU Chi-restraints excluded: chain 5 residue 308 GLN Chi-restraints excluded: chain 5 residue 361 THR Chi-restraints excluded: chain 5 residue 371 LYS Chi-restraints excluded: chain 5 residue 383 TYR Chi-restraints excluded: chain 5 residue 410 THR Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 203 GLU Chi-restraints excluded: chain 6 residue 220 SER Chi-restraints excluded: chain 6 residue 226 LEU Chi-restraints excluded: chain 6 residue 265 ILE Chi-restraints excluded: chain 6 residue 280 ASP Chi-restraints excluded: chain 6 residue 372 SER Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 70 VAL Chi-restraints excluded: chain 7 residue 73 THR Chi-restraints excluded: chain 7 residue 103 SER Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 7 residue 182 ASP Chi-restraints excluded: chain 7 residue 259 ASP Chi-restraints excluded: chain 7 residue 279 GLU Chi-restraints excluded: chain 8 residue 118 LEU Chi-restraints excluded: chain 8 residue 147 LEU Chi-restraints excluded: chain 8 residue 158 HIS Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 78 GLU Chi-restraints excluded: chain b residue 112 VAL Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 65 ASN Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 88 LEU Chi-restraints excluded: chain c residue 153 ILE Chi-restraints excluded: chain c residue 203 LEU Chi-restraints excluded: chain c residue 211 THR Chi-restraints excluded: chain c residue 220 ILE Chi-restraints excluded: chain c residue 240 LEU Chi-restraints excluded: chain c residue 249 ASN Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 307 PHE Chi-restraints excluded: chain d residue 128 TYR Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 218 THR Chi-restraints excluded: chain d residue 276 ILE Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 84 TYR Chi-restraints excluded: chain e residue 139 GLU Chi-restraints excluded: chain e residue 161 VAL Chi-restraints excluded: chain e residue 238 LEU Chi-restraints excluded: chain e residue 253 VAL Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 188 GLU Chi-restraints excluded: chain g residue 107 MET Chi-restraints excluded: chain g residue 116 ASP Chi-restraints excluded: chain g residue 132 LEU Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 123 VAL Chi-restraints excluded: chain h residue 138 SER Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 43 VAL Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 65 ASN Chi-restraints excluded: chain i residue 73 LEU Chi-restraints excluded: chain i residue 81 ARG Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 61 LYS Chi-restraints excluded: chain j residue 93 LEU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 27 VAL Chi-restraints excluded: chain k residue 30 THR Chi-restraints excluded: chain k residue 63 CYS Chi-restraints excluded: chain k residue 76 MET Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain o residue 12 ILE Chi-restraints excluded: chain o residue 23 ARG Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 101 TRP Chi-restraints excluded: chain p residue 59 TRP Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 130 LEU Chi-restraints excluded: chain p residue 135 LEU Chi-restraints excluded: chain p residue 157 MET Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 47 THR Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 104 ILE Chi-restraints excluded: chain r residue 108 CYS Chi-restraints excluded: chain r residue 118 CYS Chi-restraints excluded: chain r residue 160 LYS Chi-restraints excluded: chain s residue 92 MET Chi-restraints excluded: chain s residue 157 LEU Chi-restraints excluded: chain s residue 171 VAL Chi-restraints excluded: chain s residue 200 LEU Chi-restraints excluded: chain s residue 204 CYS Chi-restraints excluded: chain s residue 239 ASN Chi-restraints excluded: chain s residue 243 ILE Chi-restraints excluded: chain s residue 279 GLU Chi-restraints excluded: chain s residue 306 LEU Chi-restraints excluded: chain s residue 316 CYS Chi-restraints excluded: chain s residue 336 THR Chi-restraints excluded: chain s residue 373 GLN Chi-restraints excluded: chain s residue 379 LEU Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 407 ASP Chi-restraints excluded: chain s residue 409 ASP Chi-restraints excluded: chain s residue 416 ASP Chi-restraints excluded: chain s residue 418 LEU Chi-restraints excluded: chain AB residue 158 MET Chi-restraints excluded: chain AB residue 207 VAL Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AB residue 240 ASP Chi-restraints excluded: chain AC residue 37 ASN Chi-restraints excluded: chain AC residue 77 ASP Chi-restraints excluded: chain AC residue 80 ASP Chi-restraints excluded: chain AC residue 138 TYR Chi-restraints excluded: chain AC residue 144 SER Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AC residue 158 VAL Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 156 THR Chi-restraints excluded: chain AD residue 161 SER Chi-restraints excluded: chain AD residue 194 SER Chi-restraints excluded: chain AD residue 217 ASP Chi-restraints excluded: chain AD residue 220 THR Chi-restraints excluded: chain AD residue 284 ARG Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 336 VAL Chi-restraints excluded: chain AD residue 398 GLU Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 44 GLU Chi-restraints excluded: chain AE residue 95 LYS Chi-restraints excluded: chain AF residue 35 SER Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 193 ASP Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 118 GLU Chi-restraints excluded: chain AG residue 172 LEU Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 301 GLN Chi-restraints excluded: chain AG residue 329 THR Chi-restraints excluded: chain AG residue 392 THR Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 106 ILE Chi-restraints excluded: chain AH residue 145 LEU Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 149 THR Chi-restraints excluded: chain AH residue 160 ILE Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 149 VAL Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AJ residue 43 LYS Chi-restraints excluded: chain AJ residue 126 VAL Chi-restraints excluded: chain AK residue 82 SER Chi-restraints excluded: chain AK residue 128 TRP Chi-restraints excluded: chain AL residue 97 MET Chi-restraints excluded: chain AL residue 106 ILE Chi-restraints excluded: chain AL residue 123 ARG Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AL residue 222 LYS Chi-restraints excluded: chain AM residue 21 LEU Chi-restraints excluded: chain AM residue 33 ARG Chi-restraints excluded: chain AM residue 34 ILE Chi-restraints excluded: chain AM residue 53 SER Chi-restraints excluded: chain AM residue 69 ASN Chi-restraints excluded: chain AM residue 120 LEU Chi-restraints excluded: chain AN residue 8 VAL Chi-restraints excluded: chain AN residue 28 VAL Chi-restraints excluded: chain AN residue 77 VAL Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AN residue 81 LEU Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 95 ILE Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 115 VAL Chi-restraints excluded: chain AP residue 65 CYS Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AP residue 78 GLN Chi-restraints excluded: chain AP residue 138 ILE Chi-restraints excluded: chain AQ residue 16 GLU Chi-restraints excluded: chain AR residue 71 MET Chi-restraints excluded: chain AR residue 136 VAL Chi-restraints excluded: chain AR residue 165 ILE Chi-restraints excluded: chain AR residue 171 PHE Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 230 LEU Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 267 TYR Chi-restraints excluded: chain AR residue 300 LEU Chi-restraints excluded: chain AR residue 307 LEU Chi-restraints excluded: chain AS residue 7 GLU Chi-restraints excluded: chain AS residue 14 SER Chi-restraints excluded: chain AS residue 61 GLN Chi-restraints excluded: chain AS residue 66 HIS Chi-restraints excluded: chain AS residue 107 GLN Chi-restraints excluded: chain AS residue 118 PHE Chi-restraints excluded: chain AS residue 121 THR Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 88 VAL Chi-restraints excluded: chain AT residue 117 GLU Chi-restraints excluded: chain AU residue 34 LEU Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 96 LEU Chi-restraints excluded: chain AU residue 138 GLU Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AU residue 168 ILE Chi-restraints excluded: chain AU residue 196 LEU Chi-restraints excluded: chain AV residue 72 ILE Chi-restraints excluded: chain AV residue 75 LEU Chi-restraints excluded: chain AV residue 77 ASP Chi-restraints excluded: chain AV residue 81 SER Chi-restraints excluded: chain AV residue 109 ILE Chi-restraints excluded: chain AV residue 110 HIS Chi-restraints excluded: chain AV residue 123 ASP Chi-restraints excluded: chain AV residue 140 ASP Chi-restraints excluded: chain AV residue 204 PHE Chi-restraints excluded: chain AV residue 209 LEU Chi-restraints excluded: chain AV residue 240 LEU Chi-restraints excluded: chain AV residue 370 GLU Chi-restraints excluded: chain AV residue 372 ILE Chi-restraints excluded: chain AV residue 376 GLU Chi-restraints excluded: chain AV residue 378 ASN Chi-restraints excluded: chain AV residue 386 LEU Chi-restraints excluded: chain AW residue 103 ARG Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 144 LEU Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 79 PHE Chi-restraints excluded: chain AX residue 122 ILE Chi-restraints excluded: chain AX residue 147 LYS Chi-restraints excluded: chain AX residue 182 LEU Chi-restraints excluded: chain AX residue 259 LEU Chi-restraints excluded: chain AX residue 260 VAL Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 285 GLU Chi-restraints excluded: chain AX residue 302 HIS Chi-restraints excluded: chain AX residue 316 LEU Chi-restraints excluded: chain AX residue 341 ILE Chi-restraints excluded: chain AX residue 381 LEU Chi-restraints excluded: chain AX residue 383 LEU Chi-restraints excluded: chain AY residue 329 HIS Chi-restraints excluded: chain AY residue 331 HIS Chi-restraints excluded: chain AY residue 366 VAL Chi-restraints excluded: chain AY residue 376 PHE Chi-restraints excluded: chain AZ residue 33 VAL Chi-restraints excluded: chain AZ residue 42 LEU Chi-restraints excluded: chain AZ residue 57 THR Chi-restraints excluded: chain AZ residue 68 LEU Chi-restraints excluded: chain AZ residue 72 ARG Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 40 THR Chi-restraints excluded: chain A0 residue 198 MET Chi-restraints excluded: chain A1 residue 64 GLN Chi-restraints excluded: chain A1 residue 70 TYR Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 120 LYS Chi-restraints excluded: chain A1 residue 133 TRP Chi-restraints excluded: chain A1 residue 147 PHE Chi-restraints excluded: chain A1 residue 172 VAL Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 199 CYS Chi-restraints excluded: chain A1 residue 209 THR Chi-restraints excluded: chain A1 residue 249 GLU Chi-restraints excluded: chain A1 residue 255 ASN Chi-restraints excluded: chain A1 residue 322 VAL Chi-restraints excluded: chain A2 residue 12 ARG Chi-restraints excluded: chain A2 residue 47 THR Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 61 PHE Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 128 LYS Chi-restraints excluded: chain A3 residue 179 LYS Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 70 VAL Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A4 residue 141 MET Chi-restraints excluded: chain A4 residue 420 MET Chi-restraints excluded: chain A4 residue 436 HIS Chi-restraints excluded: chain A4 residue 472 ASP Chi-restraints excluded: chain A4 residue 500 LEU Chi-restraints excluded: chain A4 residue 508 VAL Chi-restraints excluded: chain A4 residue 526 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 1373 optimal weight: 7.9990 chunk 160 optimal weight: 1.9990 chunk 811 optimal weight: 5.9990 chunk 1040 optimal weight: 7.9990 chunk 805 optimal weight: 3.9990 chunk 1198 optimal weight: 0.8980 chunk 795 optimal weight: 8.9990 chunk 1418 optimal weight: 0.0970 chunk 887 optimal weight: 0.9980 chunk 864 optimal weight: 0.0040 chunk 655 optimal weight: 0.8980 overall best weight: 0.5790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 184 ASN F 58 HIS F 103 GLN ** I 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 100 GLN ** I 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 48 HIS K 96 HIS L 64 ASN ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 84 ASN ** S 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 35 ASN X 175 GLN ** 5 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 174 HIS 7 45 ASN 7 298 GLN 8 158 HIS ** b 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 207 ASN ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 108 GLN f 158 GLN ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 65 HIS ** p 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 146 ASN ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 298 GLN ** s 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 127 ASN AD 288 HIS ** AF 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AG 171 ASN ** AG 318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AI 119 ASN ** AK 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 78 GLN AP 95 HIS ** AS 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AT 51 ASN ** AV 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 188 HIS AX 164 ASN ** AX 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 372 HIS AZ 56 HIS ** A0 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 455 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7456 moved from start: 0.5091 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.074 166840 Z= 0.155 Angle : 0.617 14.614 237152 Z= 0.306 Chirality : 0.037 0.276 28018 Planarity : 0.004 0.117 21290 Dihedral : 21.429 179.900 51448 Min Nonbonded Distance : 1.935 Molprobity Statistics. All-atom Clashscore : 11.08 Ramachandran Plot: Outliers : 0.56 % Allowed : 5.96 % Favored : 93.47 % Rotamer: Outliers : 4.83 % Allowed : 24.00 % Favored : 71.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.18 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.08), residues: 12628 helix: 2.39 (0.07), residues: 4943 sheet: -0.92 (0.13), residues: 1458 loop : -1.39 (0.08), residues: 6227 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.001 TRPAV 198 HIS 0.018 0.001 HISAV 188 PHE 0.032 0.001 PHEAV 142 TYR 0.058 0.001 TYRAR 219 ARG 0.017 0.000 ARG 7 200 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3308 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 548 poor density : 2760 time to evaluate : 9.383 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: D 68 SER cc_start: 0.8614 (t) cc_final: 0.8144 (p) REVERT: D 73 THR cc_start: 0.9243 (t) cc_final: 0.8537 (p) REVERT: D 101 LYS cc_start: 0.8209 (mttt) cc_final: 0.7883 (mtmt) REVERT: D 106 MET cc_start: 0.8588 (mtp) cc_final: 0.8297 (mtm) REVERT: D 115 GLU cc_start: 0.8602 (mp0) cc_final: 0.8230 (mp0) REVERT: D 163 ILE cc_start: 0.8044 (mt) cc_final: 0.7680 (mm) REVERT: D 248 SER cc_start: 0.8432 (t) cc_final: 0.8162 (p) REVERT: E 50 ASP cc_start: 0.7226 (t0) cc_final: 0.6997 (t0) REVERT: E 84 PRO cc_start: 0.8718 (Cg_endo) cc_final: 0.8469 (Cg_exo) REVERT: E 141 LYS cc_start: 0.7309 (tttt) cc_final: 0.6949 (tppt) REVERT: E 163 GLU cc_start: 0.7249 (mt-10) cc_final: 0.6955 (tp30) REVERT: E 167 GLU cc_start: 0.8483 (tp30) cc_final: 0.8215 (tm-30) REVERT: E 279 LYS cc_start: 0.7496 (tttt) cc_final: 0.6749 (tptt) REVERT: E 293 LYS cc_start: 0.7702 (mttt) cc_final: 0.7472 (mtpt) REVERT: E 331 ASP cc_start: 0.8789 (OUTLIER) cc_final: 0.8108 (p0) REVERT: F 60 ARG cc_start: 0.8160 (mpp80) cc_final: 0.7202 (mmt180) REVERT: F 63 GLN cc_start: 0.8996 (mt0) cc_final: 0.8471 (mm-40) REVERT: F 73 GLU cc_start: 0.7522 (tm-30) cc_final: 0.7121 (tm-30) REVERT: F 75 GLU cc_start: 0.8148 (mt-10) cc_final: 0.7765 (mt-10) REVERT: F 81 ASP cc_start: 0.7404 (OUTLIER) cc_final: 0.7088 (p0) REVERT: F 108 ARG cc_start: 0.8656 (OUTLIER) cc_final: 0.8152 (tmm-80) REVERT: F 137 ARG cc_start: 0.8227 (OUTLIER) cc_final: 0.7630 (ptp-170) REVERT: F 208 HIS cc_start: 0.8434 (t-90) cc_final: 0.7893 (t-170) REVERT: F 293 PHE cc_start: 0.8014 (t80) cc_final: 0.7464 (t80) REVERT: H 70 LYS cc_start: 0.8105 (mttt) cc_final: 0.7016 (ttpt) REVERT: H 84 GLU cc_start: 0.7678 (tt0) cc_final: 0.7199 (tp30) REVERT: H 89 ARG cc_start: 0.7476 (ttt180) cc_final: 0.6558 (ttp-110) REVERT: I 48 MET cc_start: 0.7972 (mmt) cc_final: 0.7575 (mmm) REVERT: I 81 LEU cc_start: 0.7334 (tm) cc_final: 0.7025 (pp) REVERT: I 90 PHE cc_start: 0.6543 (OUTLIER) cc_final: 0.6332 (t80) REVERT: I 121 ILE cc_start: 0.4521 (OUTLIER) cc_final: 0.4168 (tt) REVERT: I 152 MET cc_start: 0.6905 (ptm) cc_final: 0.6440 (ptt) REVERT: J 112 VAL cc_start: 0.7757 (t) cc_final: 0.7439 (p) REVERT: J 116 HIS cc_start: 0.6549 (OUTLIER) cc_final: 0.5976 (t70) REVERT: K 26 GLN cc_start: 0.7631 (OUTLIER) cc_final: 0.6877 (mt0) REVERT: K 52 ASP cc_start: 0.8336 (t0) cc_final: 0.7996 (t0) REVERT: K 88 ARG cc_start: 0.8191 (mtt90) cc_final: 0.7670 (mmp80) REVERT: K 89 GLN cc_start: 0.8978 (mt0) cc_final: 0.8477 (mt0) REVERT: K 131 GLU cc_start: 0.8750 (mt-10) cc_final: 0.8177 (mp0) REVERT: K 135 GLU cc_start: 0.8088 (tp30) cc_final: 0.7677 (tp30) REVERT: K 176 TYR cc_start: 0.7095 (t80) cc_final: 0.6792 (t80) REVERT: L 58 ILE cc_start: 0.8589 (OUTLIER) cc_final: 0.8345 (mp) REVERT: L 78 LYS cc_start: 0.8486 (mtmt) cc_final: 0.8278 (mttt) REVERT: L 101 ASP cc_start: 0.8271 (OUTLIER) cc_final: 0.7486 (t70) REVERT: L 113 ASN cc_start: 0.8462 (t0) cc_final: 0.8043 (m-40) REVERT: L 134 TYR cc_start: 0.8696 (m-80) cc_final: 0.8353 (m-80) REVERT: M 23 SER cc_start: 0.8455 (p) cc_final: 0.8135 (t) REVERT: M 30 ASN cc_start: 0.8105 (t0) cc_final: 0.7805 (t0) REVERT: M 111 ASP cc_start: 0.7182 (t0) cc_final: 0.6849 (t0) REVERT: M 117 ASP cc_start: 0.6982 (t0) cc_final: 0.6424 (t0) REVERT: M 151 LYS cc_start: 0.8913 (tttt) cc_final: 0.7739 (mmtt) REVERT: M 158 LEU cc_start: 0.7741 (OUTLIER) cc_final: 0.7530 (mp) REVERT: M 162 LEU cc_start: 0.6891 (OUTLIER) cc_final: 0.6674 (tt) REVERT: M 250 ASP cc_start: 0.7916 (t70) cc_final: 0.7319 (t0) REVERT: M 273 TRP cc_start: 0.7624 (OUTLIER) cc_final: 0.7276 (m-10) REVERT: N 114 ASP cc_start: 0.7751 (m-30) cc_final: 0.7284 (t0) REVERT: N 166 ARG cc_start: 0.6586 (OUTLIER) cc_final: 0.5472 (mmt90) REVERT: N 170 GLU cc_start: 0.8682 (mt-10) cc_final: 0.8470 (mp0) REVERT: N 173 GLN cc_start: 0.7893 (tp40) cc_final: 0.7229 (tp40) REVERT: N 201 ASP cc_start: 0.7804 (OUTLIER) cc_final: 0.7392 (m-30) REVERT: N 204 GLU cc_start: 0.8458 (mm-30) cc_final: 0.8071 (mm-30) REVERT: N 208 ASN cc_start: 0.7252 (m-40) cc_final: 0.6693 (m110) REVERT: N 223 MET cc_start: 0.8899 (mmm) cc_final: 0.8315 (mmm) REVERT: O 17 ARG cc_start: 0.7604 (OUTLIER) cc_final: 0.6928 (mtt180) REVERT: O 18 MET cc_start: 0.8417 (mmp) cc_final: 0.8007 (mmm) REVERT: O 115 LEU cc_start: 0.8754 (mt) cc_final: 0.8530 (mt) REVERT: O 139 ASP cc_start: 0.8806 (OUTLIER) cc_final: 0.8155 (m-30) REVERT: P 79 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7640 (ptm160) REVERT: P 141 ASN cc_start: 0.8739 (OUTLIER) cc_final: 0.8273 (m-40) REVERT: P 173 GLU cc_start: 0.8151 (tt0) cc_final: 0.7576 (tp30) REVERT: Q 111 PHE cc_start: 0.9027 (p90) cc_final: 0.8591 (p90) REVERT: Q 180 GLU cc_start: 0.7503 (mt-10) cc_final: 0.6838 (mm-30) REVERT: Q 253 GLN cc_start: 0.8170 (mm-40) cc_final: 0.7902 (mt0) REVERT: Q 266 GLU cc_start: 0.8442 (tt0) cc_final: 0.8008 (tm-30) REVERT: R 40 ARG cc_start: 0.8134 (ttm-80) cc_final: 0.7769 (ttm-80) REVERT: R 64 MET cc_start: 0.7950 (tpp) cc_final: 0.7697 (tpp) REVERT: R 109 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7661 (mt-10) REVERT: R 144 ARG cc_start: 0.7553 (mtm180) cc_final: 0.6447 (mtm180) REVERT: S 81 LYS cc_start: 0.8154 (mmmt) cc_final: 0.7879 (tppt) REVERT: S 85 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7723 (mt-10) REVERT: S 162 GLU cc_start: 0.7724 (pt0) cc_final: 0.7387 (pt0) REVERT: T 53 LYS cc_start: 0.7994 (mtpt) cc_final: 0.7692 (mtpp) REVERT: T 63 LEU cc_start: 0.6299 (mp) cc_final: 0.5666 (tt) REVERT: T 133 ASN cc_start: 0.8214 (t0) cc_final: 0.7822 (t0) REVERT: T 163 ARG cc_start: 0.6160 (mtt-85) cc_final: 0.5624 (mtt180) REVERT: U 3 ARG cc_start: 0.8140 (ptm-80) cc_final: 0.7677 (ttp-170) REVERT: U 10 TYR cc_start: 0.7109 (t80) cc_final: 0.6249 (t80) REVERT: U 48 MET cc_start: 0.8809 (ttm) cc_final: 0.8596 (ttm) REVERT: U 79 ARG cc_start: 0.7958 (ttm170) cc_final: 0.7297 (ttp80) REVERT: U 83 ARG cc_start: 0.8294 (mtt-85) cc_final: 0.7755 (mtm180) REVERT: V 33 ARG cc_start: 0.7450 (ttt180) cc_final: 0.6738 (tmt-80) REVERT: V 57 PHE cc_start: 0.6840 (m-80) cc_final: 0.6484 (m-80) REVERT: V 95 TYR cc_start: 0.8296 (m-80) cc_final: 0.6942 (m-80) REVERT: V 108 MET cc_start: 0.8329 (OUTLIER) cc_final: 0.6545 (tmt) REVERT: V 118 ARG cc_start: 0.7626 (mtp85) cc_final: 0.7373 (mtp85) REVERT: V 119 GLN cc_start: 0.7411 (mt0) cc_final: 0.7087 (tt0) REVERT: V 128 ARG cc_start: 0.5935 (mmm-85) cc_final: 0.5414 (tmm-80) REVERT: V 152 ARG cc_start: 0.7595 (tpp-160) cc_final: 0.6964 (tmm-80) REVERT: V 204 ILE cc_start: 0.7884 (mt) cc_final: 0.7669 (tp) REVERT: V 207 THR cc_start: 0.8400 (p) cc_final: 0.8182 (p) REVERT: V 211 LYS cc_start: 0.8595 (tptt) cc_final: 0.7886 (mttp) REVERT: W 56 MET cc_start: 0.9002 (mmt) cc_final: 0.8433 (mmt) REVERT: W 109 ARG cc_start: 0.8012 (mtt180) cc_final: 0.6916 (ptt-90) REVERT: W 128 LYS cc_start: 0.7944 (OUTLIER) cc_final: 0.7653 (mmtt) REVERT: W 143 LYS cc_start: 0.8617 (mttt) cc_final: 0.8350 (mttm) REVERT: X 76 GLN cc_start: 0.8953 (mm110) cc_final: 0.8678 (mm-40) REVERT: X 83 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7375 (pm20) REVERT: X 122 LYS cc_start: 0.7404 (mttp) cc_final: 0.6951 (ttmt) REVERT: X 152 ASP cc_start: 0.8392 (t0) cc_final: 0.7641 (m-30) REVERT: X 173 ASP cc_start: 0.7900 (m-30) cc_final: 0.7607 (m-30) REVERT: X 221 LYS cc_start: 0.8590 (mtpt) cc_final: 0.7564 (tmmt) REVERT: X 222 ASP cc_start: 0.8407 (t0) cc_final: 0.8163 (t0) REVERT: Y 70 ASP cc_start: 0.8045 (t0) cc_final: 0.7757 (t0) REVERT: Y 115 LEU cc_start: 0.8182 (tp) cc_final: 0.7943 (tp) REVERT: Y 192 LYS cc_start: 0.8523 (tttt) cc_final: 0.8144 (ttpt) REVERT: Y 224 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7445 (pt0) REVERT: Z 139 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8537 (tt) REVERT: Z 146 VAL cc_start: 0.8472 (p) cc_final: 0.8220 (m) REVERT: 0 85 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.7126 (mtt90) REVERT: 0 102 LYS cc_start: 0.8349 (mttt) cc_final: 0.8015 (mmmm) REVERT: 0 168 GLN cc_start: 0.6974 (tm-30) cc_final: 0.5900 (pp30) REVERT: 0 176 GLU cc_start: 0.8447 (mp0) cc_final: 0.7954 (tm-30) REVERT: 1 20 MET cc_start: 0.7326 (mmm) cc_final: 0.6293 (mmm) REVERT: 1 58 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7103 (tt0) REVERT: 1 60 LYS cc_start: 0.8734 (mttt) cc_final: 0.8370 (tttt) REVERT: 3 101 LYS cc_start: 0.8430 (mmmt) cc_final: 0.7849 (mttp) REVERT: 3 159 ASP cc_start: 0.8054 (m-30) cc_final: 0.7655 (m-30) REVERT: 3 185 ASN cc_start: 0.8639 (OUTLIER) cc_final: 0.7901 (t0) REVERT: 4 85 ARG cc_start: 0.8322 (OUTLIER) cc_final: 0.7629 (mpt-90) REVERT: 5 83 LYS cc_start: 0.6834 (ptpp) cc_final: 0.6176 (ttmt) REVERT: 5 112 ARG cc_start: 0.8561 (OUTLIER) cc_final: 0.8120 (mtp180) REVERT: 5 172 LYS cc_start: 0.7391 (mtpt) cc_final: 0.7166 (mmtt) REVERT: 5 186 GLN cc_start: 0.6700 (tt0) cc_final: 0.6388 (tm-30) REVERT: 5 276 ASP cc_start: 0.7701 (OUTLIER) cc_final: 0.7465 (m-30) REVERT: 5 304 LEU cc_start: 0.8057 (OUTLIER) cc_final: 0.7842 (mm) REVERT: 5 308 GLN cc_start: 0.8209 (OUTLIER) cc_final: 0.7831 (mt0) REVERT: 5 328 LEU cc_start: 0.7226 (tp) cc_final: 0.6870 (mt) REVERT: 5 329 TYR cc_start: 0.7805 (m-80) cc_final: 0.7159 (m-80) REVERT: 5 334 LYS cc_start: 0.6466 (pttm) cc_final: 0.5585 (ptpp) REVERT: 5 377 ASP cc_start: 0.8072 (m-30) cc_final: 0.7691 (m-30) REVERT: 5 399 GLU cc_start: 0.8647 (OUTLIER) cc_final: 0.8405 (mp0) REVERT: 5 412 ARG cc_start: 0.8071 (mtm-85) cc_final: 0.7574 (mtp-110) REVERT: 6 28 ARG cc_start: 0.7630 (tpp-160) cc_final: 0.7145 (ttm170) REVERT: 6 59 ARG cc_start: 0.8231 (mmm-85) cc_final: 0.7819 (mtm-85) REVERT: 6 191 ASN cc_start: 0.7819 (t0) cc_final: 0.7415 (t0) REVERT: 6 203 GLU cc_start: 0.7496 (OUTLIER) cc_final: 0.7119 (mm-30) REVERT: 7 51 GLU cc_start: 0.8016 (tp30) cc_final: 0.7513 (tp30) REVERT: 7 55 GLN cc_start: 0.6999 (mm-40) cc_final: 0.6527 (mm-40) REVERT: 7 61 ARG cc_start: 0.7634 (mmp80) cc_final: 0.6314 (ptp90) REVERT: 7 63 GLU cc_start: 0.8505 (tt0) cc_final: 0.7992 (mt-10) REVERT: 7 80 VAL cc_start: 0.8250 (t) cc_final: 0.7966 (m) REVERT: 7 99 TYR cc_start: 0.8125 (m-80) cc_final: 0.6578 (m-80) REVERT: 7 114 ASP cc_start: 0.7704 (m-30) cc_final: 0.7431 (m-30) REVERT: 7 166 LEU cc_start: 0.8349 (mt) cc_final: 0.7967 (mt) REVERT: 7 176 SER cc_start: 0.9118 (t) cc_final: 0.8864 (p) REVERT: 7 180 CYS cc_start: 0.8153 (m) cc_final: 0.7771 (m) REVERT: 7 181 TYR cc_start: 0.7405 (t80) cc_final: 0.7130 (t80) REVERT: 7 200 ARG cc_start: 0.8053 (mtm-85) cc_final: 0.7833 (mtm-85) REVERT: 7 205 ASP cc_start: 0.8114 (m-30) cc_final: 0.7700 (t0) REVERT: 7 241 GLU cc_start: 0.6824 (mt-10) cc_final: 0.6511 (mt-10) REVERT: 7 243 LYS cc_start: 0.8418 (mmtt) cc_final: 0.8151 (mtmt) REVERT: 8 148 GLU cc_start: 0.6583 (tp30) cc_final: 0.6141 (pt0) REVERT: 8 172 GLU cc_start: 0.7092 (mt-10) cc_final: 0.6543 (tp30) REVERT: 9 46 SER cc_start: 0.9023 (t) cc_final: 0.8630 (p) REVERT: 9 76 TYR cc_start: 0.8719 (m-80) cc_final: 0.8269 (m-80) REVERT: 9 83 GLU cc_start: 0.7795 (pm20) cc_final: 0.7505 (tp30) REVERT: 9 134 ASN cc_start: 0.8131 (m110) cc_final: 0.7693 (m110) REVERT: a 54 ASP cc_start: 0.7587 (p0) cc_final: 0.7298 (p0) REVERT: a 113 SER cc_start: 0.8389 (m) cc_final: 0.8061 (m) REVERT: a 134 LYS cc_start: 0.7129 (ttmt) cc_final: 0.6751 (tttm) REVERT: b 50 GLU cc_start: 0.8156 (mm-30) cc_final: 0.7920 (mm-30) REVERT: b 85 ARG cc_start: 0.8176 (ttm110) cc_final: 0.7497 (mtp180) REVERT: b 141 ARG cc_start: 0.8030 (ttm-80) cc_final: 0.7596 (ttm110) REVERT: c 44 GLU cc_start: 0.7031 (OUTLIER) cc_final: 0.6618 (mm-30) REVERT: c 65 ASN cc_start: 0.7110 (OUTLIER) cc_final: 0.6491 (p0) REVERT: c 99 LYS cc_start: 0.8293 (mttt) cc_final: 0.8061 (tttt) REVERT: c 154 LYS cc_start: 0.8440 (mttt) cc_final: 0.7824 (tppt) REVERT: c 158 ASP cc_start: 0.8187 (m-30) cc_final: 0.7708 (t0) REVERT: c 203 LEU cc_start: 0.8231 (OUTLIER) cc_final: 0.7947 (tt) REVERT: c 233 LYS cc_start: 0.7611 (pttt) cc_final: 0.7337 (mtmm) REVERT: c 248 ARG cc_start: 0.7277 (mtp180) cc_final: 0.7075 (mtp180) REVERT: c 270 TYR cc_start: 0.8224 (m-80) cc_final: 0.7354 (m-80) REVERT: c 278 LYS cc_start: 0.8661 (mttt) cc_final: 0.8200 (mptt) REVERT: d 172 MET cc_start: 0.7125 (ptm) cc_final: 0.6271 (mtt) REVERT: d 190 GLU cc_start: 0.6842 (mt-10) cc_final: 0.6150 (pt0) REVERT: e 68 GLU cc_start: 0.8784 (tp30) cc_final: 0.7946 (mt-10) REVERT: e 126 GLN cc_start: 0.6879 (pt0) cc_final: 0.6410 (pp30) REVERT: e 139 GLU cc_start: 0.4006 (OUTLIER) cc_final: 0.2648 (tm-30) REVERT: e 173 LEU cc_start: 0.6340 (OUTLIER) cc_final: 0.6108 (tt) REVERT: e 201 GLU cc_start: 0.6251 (mp0) cc_final: 0.6013 (mp0) REVERT: e 243 PHE cc_start: 0.3666 (OUTLIER) cc_final: 0.3161 (m-80) REVERT: f 58 LYS cc_start: 0.7629 (mttt) cc_final: 0.7367 (mtmm) REVERT: f 88 TYR cc_start: 0.7646 (m-10) cc_final: 0.7133 (m-80) REVERT: f 99 ASP cc_start: 0.6863 (m-30) cc_final: 0.6394 (t70) REVERT: f 104 GLU cc_start: 0.7760 (mt-10) cc_final: 0.6533 (tm-30) REVERT: f 127 MET cc_start: 0.7266 (OUTLIER) cc_final: 0.7025 (tmm) REVERT: f 170 PHE cc_start: 0.7722 (t80) cc_final: 0.7370 (t80) REVERT: f 188 GLU cc_start: 0.5204 (OUTLIER) cc_final: 0.4816 (pm20) REVERT: g 49 GLU cc_start: 0.7716 (mt-10) cc_final: 0.7444 (mm-30) REVERT: g 81 ASN cc_start: 0.8141 (p0) cc_final: 0.7556 (t0) REVERT: g 114 GLU cc_start: 0.7427 (tt0) cc_final: 0.7219 (tt0) REVERT: g 116 ASP cc_start: 0.7352 (OUTLIER) cc_final: 0.6831 (t70) REVERT: g 126 ASP cc_start: 0.8433 (OUTLIER) cc_final: 0.8198 (m-30) REVERT: h 60 TYR cc_start: 0.7765 (t80) cc_final: 0.6999 (t80) REVERT: h 103 HIS cc_start: 0.8334 (m-70) cc_final: 0.7939 (m-70) REVERT: i 81 ARG cc_start: 0.8251 (OUTLIER) cc_final: 0.7835 (ttp-170) REVERT: j 46 LEU cc_start: 0.8719 (mt) cc_final: 0.8518 (mt) REVERT: j 83 GLU cc_start: 0.7603 (mt-10) cc_final: 0.7319 (mt-10) REVERT: j 100 GLU cc_start: 0.7653 (mt-10) cc_final: 0.7382 (mm-30) REVERT: k 67 LEU cc_start: 0.5763 (mp) cc_final: 0.5452 (mp) REVERT: l 125 ASN cc_start: 0.8489 (m-40) cc_final: 0.8238 (m110) REVERT: l 129 HIS cc_start: 0.7691 (t-90) cc_final: 0.7436 (t70) REVERT: m 54 VAL cc_start: 0.6289 (t) cc_final: 0.5974 (p) REVERT: m 77 MET cc_start: 0.6697 (tmm) cc_final: 0.6433 (tmm) REVERT: o 23 ARG cc_start: 0.8403 (OUTLIER) cc_final: 0.7598 (ttm170) REVERT: o 27 VAL cc_start: 0.9502 (t) cc_final: 0.9215 (p) REVERT: o 39 LEU cc_start: 0.8483 (mt) cc_final: 0.8262 (mp) REVERT: o 59 GLU cc_start: 0.9005 (pp20) cc_final: 0.8385 (pp20) REVERT: o 93 ASP cc_start: 0.7854 (t70) cc_final: 0.7611 (m-30) REVERT: o 101 TRP cc_start: 0.8514 (OUTLIER) cc_final: 0.7912 (m-10) REVERT: p 104 HIS cc_start: 0.8129 (t-90) cc_final: 0.7898 (t-90) REVERT: p 117 GLN cc_start: 0.7096 (mm-40) cc_final: 0.6850 (mm-40) REVERT: p 124 LYS cc_start: 0.9032 (OUTLIER) cc_final: 0.8537 (pttm) REVERT: p 130 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8082 (tt) REVERT: q 43 GLU cc_start: 0.5866 (OUTLIER) cc_final: 0.4059 (mm-30) REVERT: q 50 TRP cc_start: 0.7481 (p-90) cc_final: 0.6525 (p-90) REVERT: q 83 ARG cc_start: 0.8303 (tpp80) cc_final: 0.7684 (ttm110) REVERT: q 84 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7630 (mp0) REVERT: q 88 GLU cc_start: 0.7710 (tt0) cc_final: 0.7261 (tm-30) REVERT: q 90 ARG cc_start: 0.7921 (mtt180) cc_final: 0.7162 (mmp-170) REVERT: q 110 GLU cc_start: 0.7094 (OUTLIER) cc_final: 0.6868 (pp20) REVERT: q 128 MET cc_start: 0.8141 (tpp) cc_final: 0.7634 (tpp) REVERT: r 47 THR cc_start: 0.4925 (m) cc_final: 0.4535 (p) REVERT: r 69 GLN cc_start: 0.8390 (mm-40) cc_final: 0.7990 (mp10) REVERT: r 81 TYR cc_start: 0.8812 (p90) cc_final: 0.8265 (p90) REVERT: r 103 LYS cc_start: 0.8371 (mttt) cc_final: 0.8004 (tttp) REVERT: r 154 TRP cc_start: 0.8823 (m100) cc_final: 0.8576 (m100) REVERT: r 164 LYS cc_start: 0.8577 (mttt) cc_final: 0.8302 (mttp) REVERT: r 170 ASN cc_start: 0.8976 (t0) cc_final: 0.8662 (t0) REVERT: r 173 ARG cc_start: 0.8452 (mtt-85) cc_final: 0.8007 (mmm-85) REVERT: r 183 ASP cc_start: 0.7874 (m-30) cc_final: 0.7513 (p0) REVERT: s 92 MET cc_start: 0.8199 (OUTLIER) cc_final: 0.7680 (ptm) REVERT: s 143 ARG cc_start: 0.7876 (ttt180) cc_final: 0.7535 (ttp80) REVERT: s 161 ARG cc_start: 0.7692 (ttt180) cc_final: 0.7351 (ptm-80) REVERT: s 165 ARG cc_start: 0.8419 (ttt180) cc_final: 0.7861 (ttm110) REVERT: s 166 TYR cc_start: 0.8573 (p90) cc_final: 0.8289 (p90) REVERT: s 167 GLU cc_start: 0.7765 (mm-30) cc_final: 0.7538 (mm-30) REVERT: s 168 GLU cc_start: 0.7625 (tt0) cc_final: 0.6938 (mt-10) REVERT: s 200 LEU cc_start: 0.8467 (OUTLIER) cc_final: 0.7796 (tt) REVERT: s 201 ASP cc_start: 0.8521 (m-30) cc_final: 0.8034 (m-30) REVERT: s 227 ASP cc_start: 0.7079 (t70) cc_final: 0.6827 (t70) REVERT: s 265 LYS cc_start: 0.7957 (mttt) cc_final: 0.7525 (mmtt) REVERT: s 298 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8613 (mt0) REVERT: s 352 THR cc_start: 0.8876 (p) cc_final: 0.8602 (t) REVERT: s 373 GLN cc_start: 0.8411 (OUTLIER) cc_final: 0.8150 (tm-30) REVERT: s 375 ASN cc_start: 0.8387 (m-40) cc_final: 0.7590 (m110) REVERT: s 403 GLU cc_start: 0.8836 (tp30) cc_final: 0.8445 (tp30) REVERT: s 404 THR cc_start: 0.7709 (OUTLIER) cc_final: 0.7242 (p) REVERT: s 411 LYS cc_start: 0.7915 (tmtt) cc_final: 0.7640 (tmtt) REVERT: s 423 HIS cc_start: 0.8222 (m-70) cc_final: 0.7797 (m90) REVERT: AB 77 GLU cc_start: 0.8125 (tm-30) cc_final: 0.7691 (tm-30) REVERT: AB 86 ASP cc_start: 0.8795 (m-30) cc_final: 0.8498 (m-30) REVERT: AB 201 ASN cc_start: 0.8136 (OUTLIER) cc_final: 0.7855 (m110) REVERT: AB 249 TYR cc_start: 0.8023 (m-10) cc_final: 0.7609 (m-80) REVERT: AC 43 ARG cc_start: 0.7607 (mtt-85) cc_final: 0.6976 (mtt-85) REVERT: AC 55 GLU cc_start: 0.8428 (tt0) cc_final: 0.8184 (tp30) REVERT: AC 111 LYS cc_start: 0.6605 (mttt) cc_final: 0.6352 (mttt) REVERT: AD 177 GLU cc_start: 0.7430 (mt-10) cc_final: 0.7205 (mm-30) REVERT: AD 194 SER cc_start: 0.8548 (m) cc_final: 0.8192 (p) REVERT: AD 217 ASP cc_start: 0.8621 (m-30) cc_final: 0.8272 (p0) REVERT: AD 219 ASP cc_start: 0.7616 (t70) cc_final: 0.7006 (m-30) REVERT: AD 284 ARG cc_start: 0.8740 (OUTLIER) cc_final: 0.8311 (mtm180) REVERT: AD 304 LYS cc_start: 0.7838 (ttmm) cc_final: 0.7485 (tttm) REVERT: AD 354 SER cc_start: 0.8788 (m) cc_final: 0.8437 (p) REVERT: AD 365 LYS cc_start: 0.8597 (tptt) cc_final: 0.7815 (mttt) REVERT: AD 368 LEU cc_start: 0.8434 (mp) cc_final: 0.8171 (mt) REVERT: AD 394 ASP cc_start: 0.8245 (m-30) cc_final: 0.7576 (t0) REVERT: AD 398 GLU cc_start: 0.7038 (OUTLIER) cc_final: 0.6170 (mp0) REVERT: AD 403 ASP cc_start: 0.7024 (t0) cc_final: 0.6682 (t0) REVERT: AE 11 LYS cc_start: 0.5474 (OUTLIER) cc_final: 0.5168 (mppt) REVERT: AE 27 GLU cc_start: 0.7430 (tp30) cc_final: 0.7200 (tp30) REVERT: AE 30 MET cc_start: 0.8511 (mmm) cc_final: 0.8239 (mmm) REVERT: AE 40 GLU cc_start: 0.8193 (mt-10) cc_final: 0.7349 (mm-30) REVERT: AE 95 LYS cc_start: 0.8307 (OUTLIER) cc_final: 0.8011 (ptpt) REVERT: AF 63 LYS cc_start: 0.6341 (mptt) cc_final: 0.5608 (pttp) REVERT: AF 67 GLU cc_start: 0.7547 (tt0) cc_final: 0.7243 (mt-10) REVERT: AF 70 LYS cc_start: 0.8073 (mttt) cc_final: 0.7247 (tptt) REVERT: AF 155 MET cc_start: 0.8237 (mpt) cc_final: 0.8020 (mmm) REVERT: AF 187 MET cc_start: 0.8144 (tpp) cc_final: 0.7917 (mmm) REVERT: AF 199 THR cc_start: 0.6720 (p) cc_final: 0.6374 (p) REVERT: AG 125 MET cc_start: 0.7079 (tmm) cc_final: 0.6615 (tmm) REVERT: AG 132 PHE cc_start: 0.7667 (m-80) cc_final: 0.6469 (t80) REVERT: AG 136 ARG cc_start: 0.8153 (tpp80) cc_final: 0.7939 (tpp80) REVERT: AG 162 MET cc_start: 0.7456 (mmm) cc_final: 0.7080 (tpp) REVERT: AG 164 ASP cc_start: 0.8092 (m-30) cc_final: 0.7844 (m-30) REVERT: AG 239 GLU cc_start: 0.8308 (mt-10) cc_final: 0.7960 (tm-30) REVERT: AG 253 LYS cc_start: 0.6451 (mttt) cc_final: 0.5801 (mmtp) REVERT: AG 275 LYS cc_start: 0.7861 (mttt) cc_final: 0.7234 (mtpp) REVERT: AG 292 ARG cc_start: 0.7233 (ptp-170) cc_final: 0.6652 (ptp90) REVERT: AG 309 ASP cc_start: 0.7530 (m-30) cc_final: 0.7226 (m-30) REVERT: AG 312 GLN cc_start: 0.7787 (mt0) cc_final: 0.7061 (mp10) REVERT: AH 110 GLU cc_start: 0.7913 (pt0) cc_final: 0.7173 (mp0) REVERT: AH 148 LEU cc_start: 0.6663 (OUTLIER) cc_final: 0.5835 (pp) REVERT: AH 149 THR cc_start: 0.5596 (OUTLIER) cc_final: 0.4877 (p) REVERT: AH 166 GLU cc_start: 0.8093 (pm20) cc_final: 0.7736 (pm20) REVERT: AH 171 GLU cc_start: 0.6926 (OUTLIER) cc_final: 0.6259 (tm-30) REVERT: AI 62 ILE cc_start: 0.7828 (OUTLIER) cc_final: 0.7573 (mp) REVERT: AI 96 GLN cc_start: 0.8448 (mt0) cc_final: 0.8221 (mt0) REVERT: AI 112 CYS cc_start: 0.7583 (m) cc_final: 0.7052 (m) REVERT: AI 171 GLU cc_start: 0.7438 (OUTLIER) cc_final: 0.7153 (tp30) REVERT: AJ 68 ARG cc_start: 0.7513 (mtt180) cc_final: 0.7152 (mtt-85) REVERT: AK 113 HIS cc_start: 0.8197 (t70) cc_final: 0.7553 (t-170) REVERT: AL 75 ASP cc_start: 0.8395 (OUTLIER) cc_final: 0.7919 (t0) REVERT: AL 84 LYS cc_start: 0.7798 (pttm) cc_final: 0.7534 (ptmt) REVERT: AL 102 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7182 (mm-30) REVERT: AL 106 ILE cc_start: 0.6826 (OUTLIER) cc_final: 0.6591 (mm) REVERT: AL 109 GLU cc_start: 0.8070 (pp20) cc_final: 0.7838 (pp20) REVERT: AL 123 ARG cc_start: 0.7961 (OUTLIER) cc_final: 0.7330 (ttp-110) REVERT: AL 132 LEU cc_start: 0.7857 (OUTLIER) cc_final: 0.7438 (tt) REVERT: AL 141 GLU cc_start: 0.8518 (tt0) cc_final: 0.7911 (mt-10) REVERT: AL 158 MET cc_start: 0.7449 (mtm) cc_final: 0.7181 (mtm) REVERT: AL 161 ASP cc_start: 0.8596 (m-30) cc_final: 0.8210 (t0) REVERT: AL 172 ASN cc_start: 0.8763 (m-40) cc_final: 0.8515 (m-40) REVERT: AM 63 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7733 (mt-10) REVERT: AM 69 ASN cc_start: 0.7634 (OUTLIER) cc_final: 0.6421 (p0) REVERT: AM 106 ASN cc_start: 0.7237 (m-40) cc_final: 0.6703 (m110) REVERT: AN 34 VAL cc_start: 0.8159 (t) cc_final: 0.7766 (m) REVERT: AN 46 ARG cc_start: 0.7579 (ptp90) cc_final: 0.7066 (ptp-170) REVERT: AN 99 PRO cc_start: 0.8071 (Cg_exo) cc_final: 0.7635 (Cg_endo) REVERT: AN 107 GLU cc_start: 0.8191 (tp30) cc_final: 0.7534 (tt0) REVERT: AO 57 LYS cc_start: 0.5744 (pttm) cc_final: 0.5324 (mttt) REVERT: AO 89 ARG cc_start: 0.7916 (ptt-90) cc_final: 0.7563 (ptp90) REVERT: AO 155 GLN cc_start: 0.8396 (tt0) cc_final: 0.7706 (tm-30) REVERT: AO 171 GLU cc_start: 0.8297 (mp0) cc_final: 0.7779 (mp0) REVERT: AO 227 GLU cc_start: 0.6295 (pm20) cc_final: 0.5157 (tt0) REVERT: AQ 13 MET cc_start: 0.8190 (mmm) cc_final: 0.7905 (mmm) REVERT: AQ 84 TRP cc_start: 0.8172 (m100) cc_final: 0.7711 (m-90) REVERT: AR 81 LYS cc_start: 0.8732 (mttt) cc_final: 0.8182 (mtmt) REVERT: AR 97 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7459 (mt-10) REVERT: AR 113 GLU cc_start: 0.8521 (mt-10) cc_final: 0.8121 (tp30) REVERT: AR 133 GLU cc_start: 0.8432 (mt-10) cc_final: 0.8194 (pt0) REVERT: AR 192 MET cc_start: 0.7649 (tpp) cc_final: 0.7291 (mpp) REVERT: AR 200 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7538 (tp30) REVERT: AR 256 ARG cc_start: 0.7847 (mtm180) cc_final: 0.7367 (ptm160) REVERT: AR 278 ASN cc_start: 0.6602 (t0) cc_final: 0.6400 (m-40) REVERT: AR 300 LEU cc_start: 0.6704 (OUTLIER) cc_final: 0.6413 (pp) REVERT: AS 17 ARG cc_start: 0.7798 (ttp80) cc_final: 0.7397 (ptm-80) REVERT: AS 36 ASP cc_start: 0.8544 (m-30) cc_final: 0.8272 (m-30) REVERT: AS 38 PHE cc_start: 0.7904 (m-80) cc_final: 0.7549 (m-10) REVERT: AS 48 ARG cc_start: 0.7791 (mtt180) cc_final: 0.7416 (ttp-110) REVERT: AS 61 GLN cc_start: 0.8377 (tt0) cc_final: 0.8102 (tt0) REVERT: AT 46 LYS cc_start: 0.8118 (mmtt) cc_final: 0.7798 (mttt) REVERT: AT 65 MET cc_start: 0.8111 (mmt) cc_final: 0.7891 (mmt) REVERT: AT 70 MET cc_start: 0.8361 (mmt) cc_final: 0.7990 (mmt) REVERT: AT 114 ARG cc_start: 0.8662 (tpp-160) cc_final: 0.7942 (mmm160) REVERT: AT 116 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8101 (tp30) REVERT: AU 36 LYS cc_start: 0.7117 (mttt) cc_final: 0.6848 (mmtm) REVERT: AU 58 GLU cc_start: 0.7671 (tp30) cc_final: 0.7075 (tp30) REVERT: AU 83 HIS cc_start: 0.8554 (t70) cc_final: 0.8270 (m-70) REVERT: AU 94 LYS cc_start: 0.7970 (pttp) cc_final: 0.6933 (mptt) REVERT: AU 184 ARG cc_start: 0.7645 (ttm170) cc_final: 0.7309 (mtt90) REVERT: AV 58 ASP cc_start: 0.7060 (t70) cc_final: 0.6720 (t0) REVERT: AV 83 GLU cc_start: 0.5124 (mt-10) cc_final: 0.4906 (mp0) REVERT: AV 140 ASP cc_start: 0.4518 (OUTLIER) cc_final: 0.3934 (m-30) REVERT: AV 148 MET cc_start: 0.5029 (mtp) cc_final: 0.4462 (mmm) REVERT: AV 155 GLU cc_start: 0.5601 (mm-30) cc_final: 0.4992 (pt0) REVERT: AV 188 HIS cc_start: 0.7166 (m90) cc_final: 0.6516 (m90) REVERT: AV 204 PHE cc_start: 0.7172 (OUTLIER) cc_final: 0.6695 (t80) REVERT: AV 246 ASN cc_start: 0.5935 (m-40) cc_final: 0.5673 (t0) REVERT: AV 290 LEU cc_start: 0.6668 (mp) cc_final: 0.6410 (tt) REVERT: AV 314 VAL cc_start: 0.6085 (t) cc_final: 0.5788 (t) REVERT: AV 321 GLU cc_start: 0.4828 (tp30) cc_final: 0.4118 (mm-30) REVERT: AV 324 GLN cc_start: 0.7131 (tt0) cc_final: 0.6609 (tp40) REVERT: AV 333 ARG cc_start: 0.6372 (mtm180) cc_final: 0.6037 (ttm-80) REVERT: AV 376 GLU cc_start: 0.7259 (OUTLIER) cc_final: 0.6393 (pt0) REVERT: AW 114 ILE cc_start: 0.8146 (mt) cc_final: 0.7938 (mp) REVERT: AW 166 ASN cc_start: 0.7980 (t0) cc_final: 0.7646 (t0) REVERT: AX 62 GLN cc_start: 0.5118 (OUTLIER) cc_final: 0.4452 (mm-40) REVERT: AX 76 GLU cc_start: 0.7281 (tm-30) cc_final: 0.6865 (pt0) REVERT: AX 79 PHE cc_start: 0.4972 (OUTLIER) cc_final: 0.4429 (p90) REVERT: AX 114 ASN cc_start: 0.6006 (m110) cc_final: 0.5183 (p0) REVERT: AX 147 LYS cc_start: 0.5597 (OUTLIER) cc_final: 0.5013 (ttpp) REVERT: AX 178 PHE cc_start: 0.4649 (p90) cc_final: 0.3979 (m-80) REVERT: AX 227 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7445 (tt0) REVERT: AX 234 ARG cc_start: 0.3937 (mpt180) cc_final: 0.3245 (tmm160) REVERT: AX 321 LYS cc_start: 0.5894 (mttm) cc_final: 0.5102 (tppt) REVERT: AX 326 GLN cc_start: 0.8191 (tt0) cc_final: 0.7633 (mm-40) REVERT: AX 370 LYS cc_start: 0.7690 (mmmt) cc_final: 0.7387 (ptmm) REVERT: AX 377 LYS cc_start: 0.6932 (mttt) cc_final: 0.6615 (mttt) REVERT: AX 379 GLU cc_start: 0.7537 (mm-30) cc_final: 0.7307 (mm-30) REVERT: AY 303 GLN cc_start: 0.8073 (tt0) cc_final: 0.7315 (mm-40) REVERT: AY 329 HIS cc_start: 0.7000 (OUTLIER) cc_final: 0.6280 (t-170) REVERT: AY 332 ILE cc_start: 0.7238 (OUTLIER) cc_final: 0.7002 (tp) REVERT: AY 376 PHE cc_start: 0.6306 (OUTLIER) cc_final: 0.5914 (t80) REVERT: AZ 24 ARG cc_start: 0.7031 (ttm170) cc_final: 0.6484 (ptm160) REVERT: AZ 37 PHE cc_start: 0.6479 (m-80) cc_final: 0.6094 (m-80) REVERT: AZ 42 LEU cc_start: 0.6723 (OUTLIER) cc_final: 0.6479 (mp) REVERT: AZ 62 MET cc_start: 0.5410 (mmm) cc_final: 0.4619 (mmm) REVERT: A0 26 ASN cc_start: 0.7834 (t0) cc_final: 0.7039 (p0) REVERT: A0 73 LEU cc_start: 0.6428 (OUTLIER) cc_final: 0.5956 (tp) REVERT: A0 97 LEU cc_start: 0.6172 (mm) cc_final: 0.5518 (tt) REVERT: A0 132 GLU cc_start: 0.7560 (OUTLIER) cc_final: 0.7059 (mt-10) REVERT: A0 210 LYS cc_start: 0.4910 (mtmt) cc_final: 0.4525 (ttpt) REVERT: A1 60 MET cc_start: 0.6690 (ptp) cc_final: 0.5956 (ppp) REVERT: A1 70 TYR cc_start: 0.6454 (OUTLIER) cc_final: 0.5556 (t80) REVERT: A1 85 VAL cc_start: 0.8410 (t) cc_final: 0.8047 (m) REVERT: A1 87 MET cc_start: 0.5685 (tpp) cc_final: 0.5033 (tpp) REVERT: A1 120 LYS cc_start: 0.7235 (OUTLIER) cc_final: 0.6746 (mmmt) REVERT: A1 132 GLU cc_start: 0.7110 (mt-10) cc_final: 0.6529 (mm-30) REVERT: A1 183 ASP cc_start: 0.5977 (p0) cc_final: 0.5731 (p0) REVERT: A1 203 ASP cc_start: 0.7536 (m-30) cc_final: 0.6152 (p0) REVERT: A1 210 ASP cc_start: 0.6705 (p0) cc_final: 0.6360 (t70) REVERT: A1 249 GLU cc_start: 0.6608 (OUTLIER) cc_final: 0.6338 (pt0) REVERT: A1 260 ARG cc_start: 0.7681 (mmt180) cc_final: 0.7442 (mtm110) REVERT: A2 7 ARG cc_start: 0.8198 (ttm170) cc_final: 0.7730 (ttp-170) REVERT: A2 24 ASN cc_start: 0.8794 (p0) cc_final: 0.8246 (p0) REVERT: A2 25 LYS cc_start: 0.8390 (mttt) cc_final: 0.7984 (mtpt) REVERT: A2 36 ARG cc_start: 0.7855 (ptt90) cc_final: 0.7211 (tpt90) REVERT: A2 48 GLU cc_start: 0.8108 (mm-30) cc_final: 0.7676 (tt0) REVERT: A2 109 GLN cc_start: 0.7918 (mt0) cc_final: 0.7089 (pt0) REVERT: A3 163 ARG cc_start: 0.7409 (mtt180) cc_final: 0.6868 (mmt90) REVERT: A3 166 GLN cc_start: 0.7182 (tp40) cc_final: 0.6693 (tp40) REVERT: A4 91 ASP cc_start: 0.6374 (m-30) cc_final: 0.5419 (t0) REVERT: A4 96 MET cc_start: 0.4902 (ptm) cc_final: 0.4678 (ptt) REVERT: A4 420 MET cc_start: 0.6607 (OUTLIER) cc_final: 0.6108 (mmt) REVERT: A4 436 HIS cc_start: 0.3731 (OUTLIER) cc_final: 0.2888 (p-80) REVERT: A4 457 TYR cc_start: 0.6697 (t80) cc_final: 0.5435 (t80) REVERT: A4 472 ASP cc_start: 0.5069 (OUTLIER) cc_final: 0.3906 (t0) REVERT: A4 533 MET cc_start: 0.5927 (mtt) cc_final: 0.4917 (mmm) REVERT: A4 582 LEU cc_start: 0.7033 (tp) cc_final: 0.6303 (pp) outliers start: 548 outliers final: 361 residues processed: 3100 average time/residue: 1.1971 time to fit residues: 6487.4250 Evaluate side-chains 3053 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 451 poor density : 2602 time to evaluate : 8.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 166 SER Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 113 ASP Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 170 LEU Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain E residue 304 LEU Chi-restraints excluded: chain E residue 331 ASP Chi-restraints excluded: chain F residue 81 ASP Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 137 ARG Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 176 VAL Chi-restraints excluded: chain F residue 292 ASP Chi-restraints excluded: chain H residue 62 VAL Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 98 VAL Chi-restraints excluded: chain I residue 121 ILE Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 148 VAL Chi-restraints excluded: chain I residue 161 VAL Chi-restraints excluded: chain I residue 177 LEU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 46 ILE Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 84 GLN Chi-restraints excluded: chain J residue 86 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 114 LEU Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain J residue 147 SER Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 26 GLN Chi-restraints excluded: chain K residue 50 LEU Chi-restraints excluded: chain K residue 67 PHE Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 101 VAL Chi-restraints excluded: chain K residue 130 ASP Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain L residue 58 ILE Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 135 ASP Chi-restraints excluded: chain M residue 158 LEU Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 273 TRP Chi-restraints excluded: chain N residue 59 VAL Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 166 ARG Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 177 ASP Chi-restraints excluded: chain N residue 181 HIS Chi-restraints excluded: chain N residue 199 ARG Chi-restraints excluded: chain N residue 201 ASP Chi-restraints excluded: chain O residue 17 ARG Chi-restraints excluded: chain O residue 20 LEU Chi-restraints excluded: chain O residue 26 ILE Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 60 ILE Chi-restraints excluded: chain O residue 124 GLU Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 140 SER Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain P residue 90 GLU Chi-restraints excluded: chain P residue 97 ASN Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain P residue 162 SER Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 220 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain S residue 64 VAL Chi-restraints excluded: chain S residue 84 ASN Chi-restraints excluded: chain S residue 131 GLU Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 153 LEU Chi-restraints excluded: chain T residue 48 SER Chi-restraints excluded: chain T residue 146 THR Chi-restraints excluded: chain T residue 152 CYS Chi-restraints excluded: chain T residue 211 THR Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 117 HIS Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 191 LEU Chi-restraints excluded: chain W residue 53 ILE Chi-restraints excluded: chain W residue 112 GLU Chi-restraints excluded: chain W residue 128 LYS Chi-restraints excluded: chain X residue 64 ASP Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 GLU Chi-restraints excluded: chain X residue 142 ASP Chi-restraints excluded: chain X residue 155 SER Chi-restraints excluded: chain X residue 196 ILE Chi-restraints excluded: chain Y residue 98 LEU Chi-restraints excluded: chain Y residue 172 ILE Chi-restraints excluded: chain Y residue 190 LEU Chi-restraints excluded: chain Z residue 38 ARG Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 99 VAL Chi-restraints excluded: chain Z residue 103 ILE Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain 0 residue 85 ARG Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 122 LEU Chi-restraints excluded: chain 0 residue 128 GLU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 1 residue 38 ARG Chi-restraints excluded: chain 1 residue 58 GLU Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 3 residue 94 LEU Chi-restraints excluded: chain 3 residue 98 SER Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 148 VAL Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 3 residue 185 ASN Chi-restraints excluded: chain 4 residue 71 VAL Chi-restraints excluded: chain 4 residue 85 ARG Chi-restraints excluded: chain 5 residue 94 HIS Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 5 residue 157 VAL Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 180 ILE Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 268 CYS Chi-restraints excluded: chain 5 residue 276 ASP Chi-restraints excluded: chain 5 residue 294 LEU Chi-restraints excluded: chain 5 residue 304 LEU Chi-restraints excluded: chain 5 residue 305 GLN Chi-restraints excluded: chain 5 residue 308 GLN Chi-restraints excluded: chain 5 residue 344 SER Chi-restraints excluded: chain 5 residue 371 LYS Chi-restraints excluded: chain 5 residue 381 LEU Chi-restraints excluded: chain 5 residue 383 TYR Chi-restraints excluded: chain 5 residue 391 VAL Chi-restraints excluded: chain 5 residue 399 GLU Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 203 GLU Chi-restraints excluded: chain 6 residue 226 LEU Chi-restraints excluded: chain 6 residue 265 ILE Chi-restraints excluded: chain 6 residue 280 ASP Chi-restraints excluded: chain 6 residue 302 ASP Chi-restraints excluded: chain 6 residue 372 SER Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 67 VAL Chi-restraints excluded: chain 7 residue 73 THR Chi-restraints excluded: chain 7 residue 103 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 7 residue 182 ASP Chi-restraints excluded: chain 7 residue 259 ASP Chi-restraints excluded: chain 7 residue 279 GLU Chi-restraints excluded: chain 8 residue 118 LEU Chi-restraints excluded: chain 8 residue 147 LEU Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 78 GLU Chi-restraints excluded: chain b residue 112 VAL Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 65 ASN Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 85 LEU Chi-restraints excluded: chain c residue 153 ILE Chi-restraints excluded: chain c residue 203 LEU Chi-restraints excluded: chain c residue 211 THR Chi-restraints excluded: chain c residue 249 ASN Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 307 PHE Chi-restraints excluded: chain d residue 128 TYR Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 218 THR Chi-restraints excluded: chain d residue 276 ILE Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain e residue 139 GLU Chi-restraints excluded: chain e residue 153 LEU Chi-restraints excluded: chain e residue 173 LEU Chi-restraints excluded: chain e residue 238 LEU Chi-restraints excluded: chain e residue 243 PHE Chi-restraints excluded: chain f residue 127 MET Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 188 GLU Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain g residue 107 MET Chi-restraints excluded: chain g residue 116 ASP Chi-restraints excluded: chain g residue 126 ASP Chi-restraints excluded: chain g residue 132 LEU Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain h residue 123 VAL Chi-restraints excluded: chain h residue 138 SER Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 43 VAL Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 81 ARG Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 93 LEU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 27 VAL Chi-restraints excluded: chain k residue 30 THR Chi-restraints excluded: chain k residue 63 CYS Chi-restraints excluded: chain k residue 76 MET Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain o residue 12 ILE Chi-restraints excluded: chain o residue 23 ARG Chi-restraints excluded: chain o residue 95 LEU Chi-restraints excluded: chain o residue 101 TRP Chi-restraints excluded: chain p residue 59 TRP Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 130 LEU Chi-restraints excluded: chain p residue 135 LEU Chi-restraints excluded: chain p residue 157 MET Chi-restraints excluded: chain p residue 186 GLU Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 47 THR Chi-restraints excluded: chain q residue 84 GLU Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 104 ILE Chi-restraints excluded: chain r residue 118 CYS Chi-restraints excluded: chain r residue 147 LEU Chi-restraints excluded: chain s residue 92 MET Chi-restraints excluded: chain s residue 171 VAL Chi-restraints excluded: chain s residue 200 LEU Chi-restraints excluded: chain s residue 204 CYS Chi-restraints excluded: chain s residue 243 ILE Chi-restraints excluded: chain s residue 279 GLU Chi-restraints excluded: chain s residue 284 VAL Chi-restraints excluded: chain s residue 293 CYS Chi-restraints excluded: chain s residue 298 GLN Chi-restraints excluded: chain s residue 306 LEU Chi-restraints excluded: chain s residue 323 VAL Chi-restraints excluded: chain s residue 336 THR Chi-restraints excluded: chain s residue 373 GLN Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 407 ASP Chi-restraints excluded: chain s residue 409 ASP Chi-restraints excluded: chain s residue 416 ASP Chi-restraints excluded: chain s residue 418 LEU Chi-restraints excluded: chain AB residue 158 MET Chi-restraints excluded: chain AB residue 201 ASN Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AB residue 240 ASP Chi-restraints excluded: chain AB residue 246 VAL Chi-restraints excluded: chain AC residue 37 ASN Chi-restraints excluded: chain AC residue 138 TYR Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AC residue 158 VAL Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 156 THR Chi-restraints excluded: chain AD residue 202 SER Chi-restraints excluded: chain AD residue 220 THR Chi-restraints excluded: chain AD residue 284 ARG Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 336 VAL Chi-restraints excluded: chain AD residue 398 GLU Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 44 GLU Chi-restraints excluded: chain AE residue 95 LYS Chi-restraints excluded: chain AF residue 35 SER Chi-restraints excluded: chain AF residue 92 SER Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 193 ASP Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 118 GLU Chi-restraints excluded: chain AG residue 172 LEU Chi-restraints excluded: chain AG residue 211 GLU Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 301 GLN Chi-restraints excluded: chain AG residue 329 THR Chi-restraints excluded: chain AG residue 392 THR Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 106 ILE Chi-restraints excluded: chain AH residue 119 THR Chi-restraints excluded: chain AH residue 145 LEU Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 149 THR Chi-restraints excluded: chain AH residue 160 ILE Chi-restraints excluded: chain AH residue 171 GLU Chi-restraints excluded: chain AI residue 62 ILE Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AJ residue 43 LYS Chi-restraints excluded: chain AJ residue 102 LEU Chi-restraints excluded: chain AJ residue 126 VAL Chi-restraints excluded: chain AK residue 82 SER Chi-restraints excluded: chain AL residue 75 ASP Chi-restraints excluded: chain AL residue 106 ILE Chi-restraints excluded: chain AL residue 123 ARG Chi-restraints excluded: chain AL residue 132 LEU Chi-restraints excluded: chain AL residue 181 ILE Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AL residue 222 LYS Chi-restraints excluded: chain AM residue 21 LEU Chi-restraints excluded: chain AM residue 34 ILE Chi-restraints excluded: chain AM residue 53 SER Chi-restraints excluded: chain AM residue 69 ASN Chi-restraints excluded: chain AN residue 6 SER Chi-restraints excluded: chain AN residue 8 VAL Chi-restraints excluded: chain AN residue 31 THR Chi-restraints excluded: chain AN residue 40 LEU Chi-restraints excluded: chain AN residue 77 VAL Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AN residue 81 LEU Chi-restraints excluded: chain AO residue 61 SER Chi-restraints excluded: chain AO residue 80 ASN Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 95 ILE Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 115 VAL Chi-restraints excluded: chain AP residue 65 CYS Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AP residue 138 ILE Chi-restraints excluded: chain AQ residue 16 GLU Chi-restraints excluded: chain AR residue 71 MET Chi-restraints excluded: chain AR residue 83 THR Chi-restraints excluded: chain AR residue 136 VAL Chi-restraints excluded: chain AR residue 165 ILE Chi-restraints excluded: chain AR residue 171 PHE Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 230 LEU Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 300 LEU Chi-restraints excluded: chain AR residue 307 LEU Chi-restraints excluded: chain AS residue 7 GLU Chi-restraints excluded: chain AS residue 14 SER Chi-restraints excluded: chain AS residue 121 THR Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 88 VAL Chi-restraints excluded: chain AT residue 117 GLU Chi-restraints excluded: chain AT residue 151 SER Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 138 GLU Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AU residue 168 ILE Chi-restraints excluded: chain AU residue 196 LEU Chi-restraints excluded: chain AV residue 72 ILE Chi-restraints excluded: chain AV residue 75 LEU Chi-restraints excluded: chain AV residue 77 ASP Chi-restraints excluded: chain AV residue 110 HIS Chi-restraints excluded: chain AV residue 123 ASP Chi-restraints excluded: chain AV residue 140 ASP Chi-restraints excluded: chain AV residue 204 PHE Chi-restraints excluded: chain AV residue 209 LEU Chi-restraints excluded: chain AV residue 322 THR Chi-restraints excluded: chain AV residue 376 GLU Chi-restraints excluded: chain AV residue 378 ASN Chi-restraints excluded: chain AV residue 386 LEU Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 144 LEU Chi-restraints excluded: chain AW residue 159 ASP Chi-restraints excluded: chain AX residue 62 GLN Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 79 PHE Chi-restraints excluded: chain AX residue 122 ILE Chi-restraints excluded: chain AX residue 147 LYS Chi-restraints excluded: chain AX residue 164 ASN Chi-restraints excluded: chain AX residue 182 LEU Chi-restraints excluded: chain AX residue 260 VAL Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 285 GLU Chi-restraints excluded: chain AX residue 302 HIS Chi-restraints excluded: chain AX residue 341 ILE Chi-restraints excluded: chain AX residue 381 LEU Chi-restraints excluded: chain AY residue 329 HIS Chi-restraints excluded: chain AY residue 331 HIS Chi-restraints excluded: chain AY residue 332 ILE Chi-restraints excluded: chain AY residue 366 VAL Chi-restraints excluded: chain AY residue 376 PHE Chi-restraints excluded: chain AZ residue 42 LEU Chi-restraints excluded: chain AZ residue 56 HIS Chi-restraints excluded: chain AZ residue 57 THR Chi-restraints excluded: chain AZ residue 68 LEU Chi-restraints excluded: chain AZ residue 72 ARG Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 30 ASP Chi-restraints excluded: chain A0 residue 40 THR Chi-restraints excluded: chain A0 residue 73 LEU Chi-restraints excluded: chain A0 residue 132 GLU Chi-restraints excluded: chain A0 residue 145 HIS Chi-restraints excluded: chain A0 residue 198 MET Chi-restraints excluded: chain A1 residue 64 GLN Chi-restraints excluded: chain A1 residue 70 TYR Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 120 LYS Chi-restraints excluded: chain A1 residue 131 THR Chi-restraints excluded: chain A1 residue 133 TRP Chi-restraints excluded: chain A1 residue 147 PHE Chi-restraints excluded: chain A1 residue 172 VAL Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 199 CYS Chi-restraints excluded: chain A1 residue 209 THR Chi-restraints excluded: chain A1 residue 249 GLU Chi-restraints excluded: chain A1 residue 255 ASN Chi-restraints excluded: chain A1 residue 322 VAL Chi-restraints excluded: chain A2 residue 47 THR Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 61 PHE Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 128 LYS Chi-restraints excluded: chain A3 residue 179 LYS Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 70 VAL Chi-restraints excluded: chain A4 residue 78 VAL Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A4 residue 369 LEU Chi-restraints excluded: chain A4 residue 420 MET Chi-restraints excluded: chain A4 residue 436 HIS Chi-restraints excluded: chain A4 residue 455 ASN Chi-restraints excluded: chain A4 residue 472 ASP Chi-restraints excluded: chain A4 residue 500 LEU Chi-restraints excluded: chain A4 residue 508 VAL Chi-restraints excluded: chain A4 residue 526 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 877 optimal weight: 8.9990 chunk 566 optimal weight: 9.9990 chunk 847 optimal weight: 7.9990 chunk 427 optimal weight: 3.9990 chunk 278 optimal weight: 2.9990 chunk 274 optimal weight: 0.6980 chunk 902 optimal weight: 1.9990 chunk 966 optimal weight: 10.0000 chunk 701 optimal weight: 7.9990 chunk 132 optimal weight: 9.9990 chunk 1115 optimal weight: 4.9990 overall best weight: 2.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 249 ASN E 184 ASN ** F 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 GLN L 64 ASN M 157 GLN M 170 ASN ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 35 ASN V 119 GLN Y 157 GLN Y 225 ASN ** 5 289 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 174 HIS 7 298 GLN ** b 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 123 ASN d 207 ASN ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 108 GLN g 65 HIS h 99 ASN ** h 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 65 HIS ** p 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 298 GLN ** s 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 254 GLN AD 127 ASN AD 196 ASN ** AE 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AG 171 ASN ** AK 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 80 ASN AS 107 GLN AT 51 ASN AU 65 GLN ** AV 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 164 ASN ** AX 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 372 HIS ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.5209 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.084 166840 Z= 0.283 Angle : 0.673 14.631 237152 Z= 0.335 Chirality : 0.040 0.343 28018 Planarity : 0.005 0.083 21290 Dihedral : 21.377 179.750 51421 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 11.85 Ramachandran Plot: Outliers : 0.59 % Allowed : 6.58 % Favored : 92.83 % Rotamer: Outliers : 5.55 % Allowed : 23.39 % Favored : 71.06 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.17 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.08), residues: 12628 helix: 2.22 (0.07), residues: 4943 sheet: -0.92 (0.13), residues: 1451 loop : -1.42 (0.08), residues: 6234 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRPAV 198 HIS 0.050 0.001 HISAZ 56 PHE 0.037 0.002 PHE 6 273 TYR 0.049 0.002 TYRAR 219 ARG 0.013 0.001 ARG 6 141 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3270 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 630 poor density : 2640 time to evaluate : 8.857 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: D 101 LYS cc_start: 0.8280 (mttt) cc_final: 0.7854 (mtmt) REVERT: D 106 MET cc_start: 0.8694 (mtp) cc_final: 0.8465 (mtm) REVERT: D 115 GLU cc_start: 0.8740 (mp0) cc_final: 0.8357 (mp0) REVERT: D 157 MET cc_start: 0.8928 (OUTLIER) cc_final: 0.8704 (mtm) REVERT: D 178 GLU cc_start: 0.7955 (tt0) cc_final: 0.7543 (tp30) REVERT: D 248 SER cc_start: 0.8526 (t) cc_final: 0.8220 (p) REVERT: D 274 ARG cc_start: 0.7958 (OUTLIER) cc_final: 0.7214 (ttm-80) REVERT: E 50 ASP cc_start: 0.7511 (t0) cc_final: 0.7255 (t0) REVERT: E 84 PRO cc_start: 0.8762 (Cg_endo) cc_final: 0.8533 (Cg_exo) REVERT: E 141 LYS cc_start: 0.7253 (tttt) cc_final: 0.6900 (tppt) REVERT: E 167 GLU cc_start: 0.8486 (tp30) cc_final: 0.8225 (tm-30) REVERT: E 225 LYS cc_start: 0.8448 (mttt) cc_final: 0.7812 (mtpt) REVERT: E 279 LYS cc_start: 0.7561 (tttt) cc_final: 0.6812 (tptt) REVERT: E 288 SER cc_start: 0.9035 (m) cc_final: 0.8716 (p) REVERT: E 293 LYS cc_start: 0.7839 (mttt) cc_final: 0.7625 (mtpt) REVERT: E 331 ASP cc_start: 0.8763 (OUTLIER) cc_final: 0.8184 (p0) REVERT: F 60 ARG cc_start: 0.8185 (mpp80) cc_final: 0.7214 (mmt180) REVERT: F 63 GLN cc_start: 0.9036 (mt0) cc_final: 0.8411 (mm-40) REVERT: F 73 GLU cc_start: 0.7526 (tm-30) cc_final: 0.7106 (tm-30) REVERT: F 75 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7784 (mt-10) REVERT: F 81 ASP cc_start: 0.7395 (OUTLIER) cc_final: 0.7119 (p0) REVERT: F 108 ARG cc_start: 0.8590 (OUTLIER) cc_final: 0.8167 (tmm-80) REVERT: F 137 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.7745 (ptp-170) REVERT: F 194 GLU cc_start: 0.7269 (mm-30) cc_final: 0.7047 (mm-30) REVERT: F 208 HIS cc_start: 0.8473 (t-90) cc_final: 0.7946 (t-170) REVERT: F 293 PHE cc_start: 0.8023 (t80) cc_final: 0.7459 (t80) REVERT: H 70 LYS cc_start: 0.8266 (mttt) cc_final: 0.7363 (ttpt) REVERT: H 84 GLU cc_start: 0.7742 (tt0) cc_final: 0.7430 (tt0) REVERT: H 89 ARG cc_start: 0.7497 (ttt180) cc_final: 0.6738 (ttp-110) REVERT: I 48 MET cc_start: 0.8055 (mmt) cc_final: 0.7517 (mmm) REVERT: I 90 PHE cc_start: 0.6657 (OUTLIER) cc_final: 0.6372 (t80) REVERT: I 121 ILE cc_start: 0.4442 (OUTLIER) cc_final: 0.4189 (pt) REVERT: I 152 MET cc_start: 0.6886 (ptm) cc_final: 0.6537 (ptt) REVERT: I 161 VAL cc_start: 0.7854 (t) cc_final: 0.7585 (p) REVERT: J 112 VAL cc_start: 0.7685 (t) cc_final: 0.7379 (p) REVERT: J 116 HIS cc_start: 0.6424 (OUTLIER) cc_final: 0.5843 (t70) REVERT: K 26 GLN cc_start: 0.7745 (OUTLIER) cc_final: 0.6746 (mt0) REVERT: K 52 ASP cc_start: 0.8358 (t0) cc_final: 0.8014 (t0) REVERT: K 88 ARG cc_start: 0.8196 (mtt90) cc_final: 0.7652 (mmp80) REVERT: K 123 GLU cc_start: 0.8415 (tt0) cc_final: 0.8057 (tt0) REVERT: K 131 GLU cc_start: 0.8768 (mt-10) cc_final: 0.8214 (mm-30) REVERT: K 135 GLU cc_start: 0.8128 (tp30) cc_final: 0.7302 (tp30) REVERT: K 139 LYS cc_start: 0.8504 (mttm) cc_final: 0.8025 (mttm) REVERT: K 176 TYR cc_start: 0.7287 (t80) cc_final: 0.7006 (t80) REVERT: L 58 ILE cc_start: 0.8696 (mt) cc_final: 0.8390 (mp) REVERT: L 78 LYS cc_start: 0.8518 (mtmt) cc_final: 0.8138 (mttt) REVERT: L 113 ASN cc_start: 0.8630 (t0) cc_final: 0.8146 (m-40) REVERT: M 23 SER cc_start: 0.8377 (p) cc_final: 0.8028 (t) REVERT: M 30 ASN cc_start: 0.8130 (t0) cc_final: 0.7738 (t0) REVERT: M 117 ASP cc_start: 0.7059 (t0) cc_final: 0.6626 (t0) REVERT: M 151 LYS cc_start: 0.8920 (tttt) cc_final: 0.7712 (mmtt) REVERT: M 158 LEU cc_start: 0.7660 (OUTLIER) cc_final: 0.7404 (mp) REVERT: M 162 LEU cc_start: 0.7033 (OUTLIER) cc_final: 0.6788 (tt) REVERT: M 284 LYS cc_start: 0.7380 (mptt) cc_final: 0.7130 (mptt) REVERT: N 166 ARG cc_start: 0.6656 (OUTLIER) cc_final: 0.5474 (mmt90) REVERT: N 170 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8334 (mp0) REVERT: N 173 GLN cc_start: 0.7991 (tp40) cc_final: 0.7175 (tp40) REVERT: N 201 ASP cc_start: 0.7900 (OUTLIER) cc_final: 0.7666 (m-30) REVERT: N 208 ASN cc_start: 0.7382 (m-40) cc_final: 0.6793 (m110) REVERT: N 223 MET cc_start: 0.8833 (mmm) cc_final: 0.7579 (mmm) REVERT: O 17 ARG cc_start: 0.7776 (OUTLIER) cc_final: 0.7331 (mtt180) REVERT: O 139 ASP cc_start: 0.8890 (OUTLIER) cc_final: 0.8220 (m-30) REVERT: P 79 ARG cc_start: 0.8157 (OUTLIER) cc_final: 0.7537 (ptm160) REVERT: P 141 ASN cc_start: 0.8954 (OUTLIER) cc_final: 0.8496 (m-40) REVERT: Q 111 PHE cc_start: 0.9084 (p90) cc_final: 0.8689 (p90) REVERT: Q 253 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7900 (mt0) REVERT: Q 266 GLU cc_start: 0.8475 (tt0) cc_final: 0.8039 (tm-30) REVERT: Q 268 ASP cc_start: 0.8120 (t0) cc_final: 0.7830 (t0) REVERT: R 109 GLU cc_start: 0.8315 (mt-10) cc_final: 0.8003 (mt-10) REVERT: R 144 ARG cc_start: 0.7966 (mtm180) cc_final: 0.6899 (mtm180) REVERT: S 162 GLU cc_start: 0.7868 (pt0) cc_final: 0.7572 (pt0) REVERT: T 53 LYS cc_start: 0.7935 (mtpt) cc_final: 0.7602 (mtpp) REVERT: T 63 LEU cc_start: 0.6287 (mp) cc_final: 0.5719 (tp) REVERT: T 93 LEU cc_start: 0.8162 (OUTLIER) cc_final: 0.7829 (tp) REVERT: T 163 ARG cc_start: 0.5957 (OUTLIER) cc_final: 0.5410 (mtt180) REVERT: T 180 GLU cc_start: 0.8676 (tt0) cc_final: 0.8253 (tt0) REVERT: U 10 TYR cc_start: 0.7514 (t80) cc_final: 0.6718 (t80) REVERT: U 83 ARG cc_start: 0.8429 (mtt-85) cc_final: 0.7667 (mtm180) REVERT: V 33 ARG cc_start: 0.7513 (ttt180) cc_final: 0.6765 (tmt-80) REVERT: V 57 PHE cc_start: 0.6890 (m-80) cc_final: 0.6528 (m-80) REVERT: V 95 TYR cc_start: 0.8099 (m-80) cc_final: 0.6856 (m-80) REVERT: V 108 MET cc_start: 0.8204 (OUTLIER) cc_final: 0.6226 (tmt) REVERT: V 128 ARG cc_start: 0.5990 (mmm-85) cc_final: 0.5389 (tmm-80) REVERT: V 152 ARG cc_start: 0.7300 (tpp-160) cc_final: 0.7100 (tpp-160) REVERT: V 204 ILE cc_start: 0.8015 (mt) cc_final: 0.7772 (tp) REVERT: V 207 THR cc_start: 0.8322 (p) cc_final: 0.8108 (p) REVERT: V 211 LYS cc_start: 0.8596 (tptt) cc_final: 0.7860 (mttp) REVERT: W 109 ARG cc_start: 0.8123 (mtt180) cc_final: 0.6876 (ptt-90) REVERT: W 143 LYS cc_start: 0.8589 (mttt) cc_final: 0.8314 (mttm) REVERT: X 76 GLN cc_start: 0.8952 (mm110) cc_final: 0.8683 (mm-40) REVERT: X 83 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.7363 (pm20) REVERT: X 173 ASP cc_start: 0.7973 (m-30) cc_final: 0.7704 (m-30) REVERT: Y 70 ASP cc_start: 0.8088 (t0) cc_final: 0.7800 (t0) REVERT: Y 115 LEU cc_start: 0.8233 (tp) cc_final: 0.7904 (tp) REVERT: Y 122 GLN cc_start: 0.7913 (mm-40) cc_final: 0.7694 (mm-40) REVERT: Y 192 LYS cc_start: 0.8556 (tttt) cc_final: 0.8162 (ttpt) REVERT: Y 224 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7549 (pt0) REVERT: Z 99 VAL cc_start: 0.7919 (OUTLIER) cc_final: 0.7517 (p) REVERT: Z 139 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8552 (tt) REVERT: Z 146 VAL cc_start: 0.8558 (p) cc_final: 0.8284 (m) REVERT: Z 148 GLN cc_start: 0.7301 (mt0) cc_final: 0.6940 (mm-40) REVERT: 0 85 ARG cc_start: 0.8355 (OUTLIER) cc_final: 0.7191 (mtt90) REVERT: 0 102 LYS cc_start: 0.8328 (mttt) cc_final: 0.7941 (mmmm) REVERT: 0 176 GLU cc_start: 0.8463 (mp0) cc_final: 0.8068 (tm-30) REVERT: 1 58 GLU cc_start: 0.7845 (tt0) cc_final: 0.7565 (tt0) REVERT: 2 52 GLU cc_start: 0.7738 (OUTLIER) cc_final: 0.7415 (mp0) REVERT: 2 78 VAL cc_start: 0.8101 (t) cc_final: 0.7868 (p) REVERT: 3 101 LYS cc_start: 0.8453 (mmmt) cc_final: 0.7848 (mttp) REVERT: 3 159 ASP cc_start: 0.8190 (m-30) cc_final: 0.7863 (m-30) REVERT: 3 170 ASN cc_start: 0.8275 (m-40) cc_final: 0.7834 (m-40) REVERT: 3 185 ASN cc_start: 0.8704 (OUTLIER) cc_final: 0.8001 (t0) REVERT: 3 187 LYS cc_start: 0.8158 (mttp) cc_final: 0.7479 (mtmm) REVERT: 4 85 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7791 (mpt-90) REVERT: 4 95 HIS cc_start: 0.8014 (m-70) cc_final: 0.7681 (m-70) REVERT: 5 59 THR cc_start: 0.9187 (p) cc_final: 0.8935 (t) REVERT: 5 83 LYS cc_start: 0.6579 (ptpp) cc_final: 0.5886 (ttmt) REVERT: 5 112 ARG cc_start: 0.8613 (OUTLIER) cc_final: 0.6834 (ttp80) REVERT: 5 172 LYS cc_start: 0.7569 (mtpt) cc_final: 0.7343 (mmtt) REVERT: 5 182 ASP cc_start: 0.7611 (m-30) cc_final: 0.7395 (m-30) REVERT: 5 186 GLN cc_start: 0.6797 (tt0) cc_final: 0.6461 (tm-30) REVERT: 5 233 LYS cc_start: 0.6945 (mttp) cc_final: 0.6712 (mtpp) REVERT: 5 276 ASP cc_start: 0.7843 (m-30) cc_final: 0.7618 (m-30) REVERT: 5 308 GLN cc_start: 0.8490 (OUTLIER) cc_final: 0.7418 (mt0) REVERT: 5 328 LEU cc_start: 0.7204 (tp) cc_final: 0.6856 (mt) REVERT: 5 329 TYR cc_start: 0.7816 (m-80) cc_final: 0.7082 (m-80) REVERT: 5 334 LYS cc_start: 0.6503 (pttm) cc_final: 0.5624 (ptpp) REVERT: 5 377 ASP cc_start: 0.8137 (m-30) cc_final: 0.7797 (m-30) REVERT: 6 28 ARG cc_start: 0.7887 (tpp-160) cc_final: 0.7499 (ttp-170) REVERT: 6 59 ARG cc_start: 0.8339 (mmm-85) cc_final: 0.7862 (mtm-85) REVERT: 6 136 ARG cc_start: 0.8002 (mtp-110) cc_final: 0.7276 (mmm-85) REVERT: 6 191 ASN cc_start: 0.7770 (t0) cc_final: 0.7245 (t0) REVERT: 6 203 GLU cc_start: 0.7437 (mt-10) cc_final: 0.7088 (mm-30) REVERT: 6 231 GLU cc_start: 0.7525 (mm-30) cc_final: 0.7148 (mm-30) REVERT: 6 273 PHE cc_start: 0.7440 (m-10) cc_final: 0.7101 (m-10) REVERT: 7 51 GLU cc_start: 0.7950 (tp30) cc_final: 0.7654 (tp30) REVERT: 7 55 GLN cc_start: 0.6919 (mm-40) cc_final: 0.6469 (mm-40) REVERT: 7 61 ARG cc_start: 0.7256 (mmp80) cc_final: 0.6252 (ptp90) REVERT: 7 63 GLU cc_start: 0.8329 (tt0) cc_final: 0.7808 (mt-10) REVERT: 7 80 VAL cc_start: 0.8219 (t) cc_final: 0.7847 (m) REVERT: 7 99 TYR cc_start: 0.8210 (m-80) cc_final: 0.6737 (m-80) REVERT: 7 114 ASP cc_start: 0.7712 (m-30) cc_final: 0.7441 (m-30) REVERT: 7 115 MET cc_start: 0.8777 (mmm) cc_final: 0.8398 (mmt) REVERT: 7 166 LEU cc_start: 0.8452 (mt) cc_final: 0.7992 (mt) REVERT: 7 176 SER cc_start: 0.9086 (t) cc_final: 0.8815 (p) REVERT: 7 180 CYS cc_start: 0.8300 (m) cc_final: 0.7964 (m) REVERT: 7 200 ARG cc_start: 0.8010 (mtm-85) cc_final: 0.7739 (mtm-85) REVERT: 7 219 LEU cc_start: 0.5937 (OUTLIER) cc_final: 0.5633 (tt) REVERT: 7 241 GLU cc_start: 0.6960 (mt-10) cc_final: 0.6628 (mt-10) REVERT: 7 243 LYS cc_start: 0.8450 (mmtt) cc_final: 0.8194 (mtmt) REVERT: 8 148 GLU cc_start: 0.6617 (tp30) cc_final: 0.6161 (pt0) REVERT: 8 172 GLU cc_start: 0.7121 (mt-10) cc_final: 0.6620 (tp30) REVERT: 9 46 SER cc_start: 0.9021 (t) cc_final: 0.8627 (p) REVERT: 9 76 TYR cc_start: 0.8749 (m-80) cc_final: 0.8476 (m-80) REVERT: 9 134 ASN cc_start: 0.8267 (m110) cc_final: 0.7926 (m110) REVERT: a 54 ASP cc_start: 0.7847 (p0) cc_final: 0.7479 (p0) REVERT: a 113 SER cc_start: 0.8337 (m) cc_final: 0.7976 (m) REVERT: a 134 LYS cc_start: 0.7294 (ttmt) cc_final: 0.6956 (tttm) REVERT: b 50 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7952 (mm-30) REVERT: b 85 ARG cc_start: 0.8221 (ttm110) cc_final: 0.7478 (mtp180) REVERT: b 141 ARG cc_start: 0.8018 (ttm-80) cc_final: 0.7564 (ttm110) REVERT: c 44 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6795 (mm-30) REVERT: c 65 ASN cc_start: 0.7447 (OUTLIER) cc_final: 0.6473 (p0) REVERT: c 99 LYS cc_start: 0.8295 (mttt) cc_final: 0.8074 (tttt) REVERT: c 154 LYS cc_start: 0.8476 (mttt) cc_final: 0.7869 (tppt) REVERT: c 158 ASP cc_start: 0.8279 (m-30) cc_final: 0.7910 (t0) REVERT: c 203 LEU cc_start: 0.8316 (OUTLIER) cc_final: 0.7979 (tt) REVERT: c 233 LYS cc_start: 0.7455 (pttt) cc_final: 0.7216 (mtmm) REVERT: c 278 LYS cc_start: 0.8629 (mttt) cc_final: 0.8230 (mptt) REVERT: d 172 MET cc_start: 0.7191 (ptm) cc_final: 0.6409 (mtt) REVERT: d 190 GLU cc_start: 0.6813 (mt-10) cc_final: 0.6041 (tt0) REVERT: d 232 MET cc_start: 0.7560 (ptt) cc_final: 0.7235 (ptt) REVERT: e 68 GLU cc_start: 0.8797 (tp30) cc_final: 0.7968 (mt-10) REVERT: e 84 TYR cc_start: 0.5564 (OUTLIER) cc_final: 0.5268 (p90) REVERT: e 126 GLN cc_start: 0.6885 (pt0) cc_final: 0.6483 (pp30) REVERT: e 173 LEU cc_start: 0.6420 (OUTLIER) cc_final: 0.6182 (tt) REVERT: e 201 GLU cc_start: 0.6292 (mp0) cc_final: 0.6056 (mp0) REVERT: e 243 PHE cc_start: 0.3557 (OUTLIER) cc_final: 0.3108 (m-80) REVERT: e 275 PHE cc_start: 0.7061 (p90) cc_final: 0.6830 (p90) REVERT: f 58 LYS cc_start: 0.7844 (mttt) cc_final: 0.7481 (mtmm) REVERT: f 88 TYR cc_start: 0.7742 (m-10) cc_final: 0.7088 (m-80) REVERT: f 99 ASP cc_start: 0.6854 (m-30) cc_final: 0.6218 (t70) REVERT: f 104 GLU cc_start: 0.7502 (mt-10) cc_final: 0.6517 (tm-30) REVERT: f 123 GLU cc_start: 0.5797 (mt-10) cc_final: 0.5575 (mt-10) REVERT: f 144 MET cc_start: 0.1612 (pmm) cc_final: 0.1268 (pmm) REVERT: f 188 GLU cc_start: 0.5247 (OUTLIER) cc_final: 0.4798 (pm20) REVERT: g 81 ASN cc_start: 0.8192 (p0) cc_final: 0.7660 (t0) REVERT: g 116 ASP cc_start: 0.7652 (OUTLIER) cc_final: 0.7267 (t70) REVERT: h 60 TYR cc_start: 0.7669 (t80) cc_final: 0.6881 (t80) REVERT: h 103 HIS cc_start: 0.8344 (m-70) cc_final: 0.7968 (m-70) REVERT: i 37 THR cc_start: 0.8019 (p) cc_final: 0.7809 (p) REVERT: i 81 ARG cc_start: 0.8304 (OUTLIER) cc_final: 0.7955 (ttp-170) REVERT: j 46 LEU cc_start: 0.8877 (mt) cc_final: 0.8644 (mt) REVERT: j 48 ASP cc_start: 0.8901 (m-30) cc_final: 0.8564 (m-30) REVERT: j 61 LYS cc_start: 0.6990 (OUTLIER) cc_final: 0.6647 (mptt) REVERT: j 83 GLU cc_start: 0.7660 (mt-10) cc_final: 0.7347 (mt-10) REVERT: j 85 ASP cc_start: 0.7749 (m-30) cc_final: 0.7502 (m-30) REVERT: j 100 GLU cc_start: 0.7721 (mt-10) cc_final: 0.7468 (mm-30) REVERT: k 67 LEU cc_start: 0.5454 (mp) cc_final: 0.5152 (mp) REVERT: l 125 ASN cc_start: 0.8522 (m-40) cc_final: 0.8305 (m110) REVERT: l 129 HIS cc_start: 0.7793 (t-90) cc_final: 0.7524 (t70) REVERT: m 54 VAL cc_start: 0.6341 (t) cc_final: 0.6047 (p) REVERT: m 77 MET cc_start: 0.6573 (tmm) cc_final: 0.6242 (tmm) REVERT: o 33 GLN cc_start: 0.8455 (mt0) cc_final: 0.8202 (mt0) REVERT: o 39 LEU cc_start: 0.8532 (mt) cc_final: 0.8283 (mp) REVERT: o 42 GLU cc_start: 0.8630 (tp30) cc_final: 0.8172 (tt0) REVERT: o 59 GLU cc_start: 0.9072 (pp20) cc_final: 0.8384 (pp20) REVERT: o 93 ASP cc_start: 0.7957 (t70) cc_final: 0.7693 (m-30) REVERT: o 101 TRP cc_start: 0.8722 (OUTLIER) cc_final: 0.8125 (m-10) REVERT: p 124 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8607 (pttm) REVERT: p 125 ASN cc_start: 0.8348 (m-40) cc_final: 0.8010 (m-40) REVERT: p 130 LEU cc_start: 0.8428 (OUTLIER) cc_final: 0.8092 (tt) REVERT: q 43 GLU cc_start: 0.5898 (OUTLIER) cc_final: 0.3978 (mm-30) REVERT: q 50 TRP cc_start: 0.7558 (p-90) cc_final: 0.6731 (p-90) REVERT: q 84 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7619 (mp0) REVERT: q 90 ARG cc_start: 0.7905 (mtt180) cc_final: 0.7171 (mmp-170) REVERT: q 110 GLU cc_start: 0.7072 (OUTLIER) cc_final: 0.6827 (pp20) REVERT: r 47 THR cc_start: 0.4913 (m) cc_final: 0.4520 (p) REVERT: r 69 GLN cc_start: 0.8436 (mm-40) cc_final: 0.8035 (mp10) REVERT: r 81 TYR cc_start: 0.8918 (p90) cc_final: 0.8227 (p90) REVERT: r 103 LYS cc_start: 0.8378 (mttt) cc_final: 0.8021 (tttp) REVERT: r 111 GLU cc_start: 0.8215 (tp30) cc_final: 0.7833 (tp30) REVERT: r 154 TRP cc_start: 0.8853 (m100) cc_final: 0.8623 (m100) REVERT: r 164 LYS cc_start: 0.8615 (mttt) cc_final: 0.8258 (mttp) REVERT: r 170 ASN cc_start: 0.9016 (t0) cc_final: 0.8697 (t0) REVERT: r 173 ARG cc_start: 0.8435 (mtt-85) cc_final: 0.7959 (mmm-85) REVERT: r 183 ASP cc_start: 0.8264 (m-30) cc_final: 0.7840 (p0) REVERT: s 51 MET cc_start: 0.8496 (mtm) cc_final: 0.8149 (mtp) REVERT: s 92 MET cc_start: 0.8306 (OUTLIER) cc_final: 0.8055 (ptm) REVERT: s 143 ARG cc_start: 0.7902 (ttt180) cc_final: 0.7568 (ttp80) REVERT: s 161 ARG cc_start: 0.8003 (ttt180) cc_final: 0.7663 (ptm-80) REVERT: s 165 ARG cc_start: 0.8490 (ttt180) cc_final: 0.7805 (ttm110) REVERT: s 168 GLU cc_start: 0.7511 (tt0) cc_final: 0.6928 (mt-10) REVERT: s 200 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.7699 (tt) REVERT: s 201 ASP cc_start: 0.8361 (m-30) cc_final: 0.7893 (m-30) REVERT: s 227 ASP cc_start: 0.7101 (t70) cc_final: 0.6797 (t70) REVERT: s 298 GLN cc_start: 0.8720 (OUTLIER) cc_final: 0.8326 (mt0) REVERT: s 307 ARG cc_start: 0.6747 (mtm110) cc_final: 0.6466 (mtm110) REVERT: s 352 THR cc_start: 0.8895 (p) cc_final: 0.8622 (t) REVERT: s 373 GLN cc_start: 0.8566 (OUTLIER) cc_final: 0.8118 (tm-30) REVERT: s 403 GLU cc_start: 0.8867 (tp30) cc_final: 0.8425 (tp30) REVERT: s 404 THR cc_start: 0.7567 (OUTLIER) cc_final: 0.7169 (p) REVERT: s 411 LYS cc_start: 0.7921 (tmtt) cc_final: 0.7583 (tmtt) REVERT: s 423 HIS cc_start: 0.8208 (m-70) cc_final: 0.7743 (m90) REVERT: AB 77 GLU cc_start: 0.8143 (tm-30) cc_final: 0.7707 (mp0) REVERT: AB 86 ASP cc_start: 0.8826 (m-30) cc_final: 0.8490 (m-30) REVERT: AB 234 TYR cc_start: 0.8405 (m-80) cc_final: 0.8164 (m-80) REVERT: AB 249 TYR cc_start: 0.8099 (m-10) cc_final: 0.7596 (m-80) REVERT: AC 43 ARG cc_start: 0.7609 (mtt-85) cc_final: 0.7066 (mtt-85) REVERT: AC 55 GLU cc_start: 0.8420 (tt0) cc_final: 0.8210 (tp30) REVERT: AC 96 MET cc_start: 0.8024 (mmp) cc_final: 0.7591 (mmp) REVERT: AC 111 LYS cc_start: 0.6733 (mttt) cc_final: 0.6148 (mttt) REVERT: AD 96 ASP cc_start: 0.7158 (t0) cc_final: 0.6899 (t0) REVERT: AD 177 GLU cc_start: 0.7460 (mt-10) cc_final: 0.7194 (mm-30) REVERT: AD 194 SER cc_start: 0.8519 (m) cc_final: 0.8207 (p) REVERT: AD 217 ASP cc_start: 0.8730 (OUTLIER) cc_final: 0.8315 (p0) REVERT: AD 219 ASP cc_start: 0.7620 (t70) cc_final: 0.6991 (m-30) REVERT: AD 284 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.8406 (mtm180) REVERT: AD 304 LYS cc_start: 0.7947 (ttmm) cc_final: 0.7539 (tttm) REVERT: AD 354 SER cc_start: 0.8716 (m) cc_final: 0.8390 (p) REVERT: AD 365 LYS cc_start: 0.8609 (tptt) cc_final: 0.7955 (ttmm) REVERT: AD 368 LEU cc_start: 0.8447 (mp) cc_final: 0.8186 (mt) REVERT: AD 394 ASP cc_start: 0.7785 (m-30) cc_final: 0.7246 (t0) REVERT: AD 398 GLU cc_start: 0.6959 (OUTLIER) cc_final: 0.5950 (mp0) REVERT: AD 403 ASP cc_start: 0.7136 (t0) cc_final: 0.6819 (t0) REVERT: AE 11 LYS cc_start: 0.5783 (OUTLIER) cc_final: 0.5399 (mppt) REVERT: AE 27 GLU cc_start: 0.7560 (tp30) cc_final: 0.7312 (tp30) REVERT: AE 30 MET cc_start: 0.8707 (mmm) cc_final: 0.8398 (mmm) REVERT: AE 40 GLU cc_start: 0.8037 (mt-10) cc_final: 0.7321 (mm-30) REVERT: AF 63 LYS cc_start: 0.6177 (mptt) cc_final: 0.5441 (pttp) REVERT: AF 67 GLU cc_start: 0.7518 (tt0) cc_final: 0.7222 (mt-10) REVERT: AF 70 LYS cc_start: 0.7983 (mttt) cc_final: 0.7133 (tptt) REVERT: AF 155 MET cc_start: 0.8270 (mpt) cc_final: 0.8066 (mmm) REVERT: AF 187 MET cc_start: 0.8298 (tpp) cc_final: 0.8051 (mmm) REVERT: AF 199 THR cc_start: 0.6764 (p) cc_final: 0.6413 (p) REVERT: AG 118 GLU cc_start: 0.7491 (OUTLIER) cc_final: 0.7285 (mt-10) REVERT: AG 125 MET cc_start: 0.7133 (tmm) cc_final: 0.6648 (tmm) REVERT: AG 132 PHE cc_start: 0.7703 (m-80) cc_final: 0.6523 (t80) REVERT: AG 136 ARG cc_start: 0.8175 (tpp80) cc_final: 0.7952 (tpp80) REVERT: AG 162 MET cc_start: 0.7544 (mmm) cc_final: 0.7271 (tpp) REVERT: AG 164 ASP cc_start: 0.8117 (m-30) cc_final: 0.7864 (m-30) REVERT: AG 239 GLU cc_start: 0.8394 (mt-10) cc_final: 0.8058 (tm-30) REVERT: AG 253 LYS cc_start: 0.6504 (mttt) cc_final: 0.5937 (mmtp) REVERT: AG 275 LYS cc_start: 0.8018 (mttt) cc_final: 0.7365 (mtpp) REVERT: AG 292 ARG cc_start: 0.7082 (ptp-170) cc_final: 0.6677 (ptp90) REVERT: AG 312 GLN cc_start: 0.7830 (mt0) cc_final: 0.7104 (mp10) REVERT: AG 395 LYS cc_start: 0.7068 (mttt) cc_final: 0.6181 (tmtt) REVERT: AH 110 GLU cc_start: 0.7937 (pt0) cc_final: 0.7216 (mp0) REVERT: AH 125 HIS cc_start: 0.7597 (t-90) cc_final: 0.7216 (t-170) REVERT: AH 148 LEU cc_start: 0.6769 (OUTLIER) cc_final: 0.6003 (pp) REVERT: AH 149 THR cc_start: 0.5609 (OUTLIER) cc_final: 0.4918 (p) REVERT: AH 154 ASP cc_start: 0.5262 (t0) cc_final: 0.4964 (t0) REVERT: AH 166 GLU cc_start: 0.8248 (pm20) cc_final: 0.7493 (pm20) REVERT: AH 176 GLN cc_start: 0.6065 (mt0) cc_final: 0.5778 (pt0) REVERT: AI 62 ILE cc_start: 0.7853 (OUTLIER) cc_final: 0.7586 (mp) REVERT: AI 69 GLU cc_start: 0.7106 (OUTLIER) cc_final: 0.6235 (mp0) REVERT: AI 82 GLU cc_start: 0.7919 (mp0) cc_final: 0.7707 (mp0) REVERT: AI 112 CYS cc_start: 0.7749 (m) cc_final: 0.7207 (m) REVERT: AI 171 GLU cc_start: 0.7538 (OUTLIER) cc_final: 0.7099 (tp30) REVERT: AJ 68 ARG cc_start: 0.7509 (mtt180) cc_final: 0.7153 (mtt-85) REVERT: AK 113 HIS cc_start: 0.8273 (t70) cc_final: 0.7672 (t-170) REVERT: AL 75 ASP cc_start: 0.8377 (m-30) cc_final: 0.7915 (t0) REVERT: AL 76 TYR cc_start: 0.7579 (m-10) cc_final: 0.7279 (m-10) REVERT: AL 102 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7289 (mm-30) REVERT: AL 109 GLU cc_start: 0.8007 (pp20) cc_final: 0.7779 (pp20) REVERT: AL 123 ARG cc_start: 0.7984 (OUTLIER) cc_final: 0.7372 (ttp-110) REVERT: AL 132 LEU cc_start: 0.7788 (OUTLIER) cc_final: 0.7346 (tt) REVERT: AL 141 GLU cc_start: 0.8558 (tt0) cc_final: 0.7923 (mt-10) REVERT: AL 161 ASP cc_start: 0.8594 (m-30) cc_final: 0.8213 (t0) REVERT: AL 172 ASN cc_start: 0.8764 (m-40) cc_final: 0.8514 (m-40) REVERT: AM 63 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7690 (mt-10) REVERT: AM 69 ASN cc_start: 0.7819 (OUTLIER) cc_final: 0.6633 (p0) REVERT: AM 106 ASN cc_start: 0.7231 (m-40) cc_final: 0.6717 (m110) REVERT: AN 34 VAL cc_start: 0.8166 (t) cc_final: 0.7770 (m) REVERT: AN 99 PRO cc_start: 0.8196 (Cg_exo) cc_final: 0.7775 (Cg_endo) REVERT: AN 107 GLU cc_start: 0.8204 (tp30) cc_final: 0.7387 (mt-10) REVERT: AO 57 LYS cc_start: 0.6307 (pttm) cc_final: 0.5777 (ptpt) REVERT: AO 89 ARG cc_start: 0.7980 (ptt-90) cc_final: 0.7649 (ptp90) REVERT: AO 155 GLN cc_start: 0.8441 (tt0) cc_final: 0.7799 (tm-30) REVERT: AO 171 GLU cc_start: 0.8397 (mp0) cc_final: 0.7939 (mp0) REVERT: AO 202 TRP cc_start: 0.7705 (p90) cc_final: 0.7423 (p-90) REVERT: AO 224 LEU cc_start: 0.6921 (mt) cc_final: 0.6680 (tp) REVERT: AO 227 GLU cc_start: 0.6349 (pm20) cc_final: 0.5016 (tt0) REVERT: AQ 13 MET cc_start: 0.8148 (mmm) cc_final: 0.7805 (mmt) REVERT: AQ 20 GLU cc_start: 0.8163 (tp30) cc_final: 0.7757 (tm-30) REVERT: AQ 37 GLU cc_start: 0.7788 (mp0) cc_final: 0.7466 (mm-30) REVERT: AR 81 LYS cc_start: 0.8742 (mttt) cc_final: 0.8183 (mtmt) REVERT: AR 97 GLU cc_start: 0.8068 (mm-30) cc_final: 0.7480 (mt-10) REVERT: AR 113 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8123 (tp30) REVERT: AR 133 GLU cc_start: 0.8354 (mt-10) cc_final: 0.8136 (pt0) REVERT: AR 192 MET cc_start: 0.7721 (tpp) cc_final: 0.7355 (mpp) REVERT: AR 200 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7547 (tp30) REVERT: AR 202 ARG cc_start: 0.6585 (ttm-80) cc_final: 0.6366 (ttm170) REVERT: AR 256 ARG cc_start: 0.7667 (mtm180) cc_final: 0.7374 (ttp-170) REVERT: AS 17 ARG cc_start: 0.7823 (ttp80) cc_final: 0.7407 (ptm-80) REVERT: AS 48 ARG cc_start: 0.7770 (mtt180) cc_final: 0.7393 (ttp-110) REVERT: AS 61 GLN cc_start: 0.8312 (tt0) cc_final: 0.7986 (tt0) REVERT: AT 46 LYS cc_start: 0.8353 (mmtt) cc_final: 0.8065 (mttt) REVERT: AT 114 ARG cc_start: 0.8688 (tpp-160) cc_final: 0.8031 (mmm160) REVERT: AT 116 GLU cc_start: 0.8843 (mt-10) cc_final: 0.8106 (tp30) REVERT: AU 36 LYS cc_start: 0.7183 (mttt) cc_final: 0.6929 (mmtm) REVERT: AU 58 GLU cc_start: 0.7642 (tp30) cc_final: 0.7154 (tp30) REVERT: AU 83 HIS cc_start: 0.8639 (t70) cc_final: 0.8327 (m-70) REVERT: AU 94 LYS cc_start: 0.8015 (pttp) cc_final: 0.6960 (mptt) REVERT: AU 124 LEU cc_start: 0.7529 (OUTLIER) cc_final: 0.7097 (mt) REVERT: AU 184 ARG cc_start: 0.7785 (ttm170) cc_final: 0.7304 (mtt90) REVERT: AV 83 GLU cc_start: 0.5013 (mt-10) cc_final: 0.4761 (mp0) REVERT: AV 90 TYR cc_start: 0.4150 (OUTLIER) cc_final: 0.2286 (t80) REVERT: AV 140 ASP cc_start: 0.4696 (OUTLIER) cc_final: 0.3964 (m-30) REVERT: AV 148 MET cc_start: 0.5154 (mtp) cc_final: 0.4505 (mmm) REVERT: AV 184 TYR cc_start: 0.6759 (t80) cc_final: 0.6430 (t80) REVERT: AV 188 HIS cc_start: 0.7071 (m90) cc_final: 0.6556 (m90) REVERT: AV 246 ASN cc_start: 0.6146 (m-40) cc_final: 0.5899 (t0) REVERT: AV 290 LEU cc_start: 0.6681 (mp) cc_final: 0.6469 (tt) REVERT: AV 314 VAL cc_start: 0.6090 (t) cc_final: 0.5815 (t) REVERT: AV 321 GLU cc_start: 0.4603 (tp30) cc_final: 0.3951 (mm-30) REVERT: AV 324 GLN cc_start: 0.7147 (tt0) cc_final: 0.6020 (mm110) REVERT: AV 333 ARG cc_start: 0.6465 (mtm180) cc_final: 0.6158 (ttm-80) REVERT: AV 376 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6419 (pt0) REVERT: AW 114 ILE cc_start: 0.8179 (mt) cc_final: 0.7946 (mp) REVERT: AW 166 ASN cc_start: 0.8021 (t0) cc_final: 0.7661 (t0) REVERT: AX 62 GLN cc_start: 0.4863 (OUTLIER) cc_final: 0.4299 (mm-40) REVERT: AX 76 GLU cc_start: 0.7259 (tm-30) cc_final: 0.6862 (pt0) REVERT: AX 79 PHE cc_start: 0.5094 (OUTLIER) cc_final: 0.4428 (p90) REVERT: AX 114 ASN cc_start: 0.6217 (m110) cc_final: 0.5297 (p0) REVERT: AX 147 LYS cc_start: 0.5521 (OUTLIER) cc_final: 0.4996 (ttpp) REVERT: AX 178 PHE cc_start: 0.4384 (p90) cc_final: 0.4087 (m-80) REVERT: AX 227 GLU cc_start: 0.8196 (mm-30) cc_final: 0.7574 (tt0) REVERT: AX 234 ARG cc_start: 0.3714 (mpt180) cc_final: 0.2999 (tmm160) REVERT: AX 321 LYS cc_start: 0.6282 (mttm) cc_final: 0.5395 (tppt) REVERT: AX 326 GLN cc_start: 0.8288 (tt0) cc_final: 0.7627 (mm-40) REVERT: AX 377 LYS cc_start: 0.7059 (mttt) cc_final: 0.6719 (mttt) REVERT: AY 303 GLN cc_start: 0.8142 (tt0) cc_final: 0.7492 (mm110) REVERT: AY 329 HIS cc_start: 0.7017 (OUTLIER) cc_final: 0.6236 (t-170) REVERT: AY 332 ILE cc_start: 0.7349 (OUTLIER) cc_final: 0.7097 (tp) REVERT: AY 376 PHE cc_start: 0.6293 (OUTLIER) cc_final: 0.5894 (t80) REVERT: AZ 37 PHE cc_start: 0.6414 (m-80) cc_final: 0.5997 (m-80) REVERT: AZ 42 LEU cc_start: 0.6660 (OUTLIER) cc_final: 0.6399 (mp) REVERT: AZ 49 TYR cc_start: 0.8013 (p90) cc_final: 0.7428 (p90) REVERT: AZ 60 GLU cc_start: 0.7180 (mm-30) cc_final: 0.6891 (mp0) REVERT: A0 91 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.6859 (pm20) REVERT: A0 132 GLU cc_start: 0.7685 (tm-30) cc_final: 0.7270 (mt-10) REVERT: A1 70 TYR cc_start: 0.6506 (OUTLIER) cc_final: 0.5551 (t80) REVERT: A1 85 VAL cc_start: 0.8455 (t) cc_final: 0.8106 (m) REVERT: A1 87 MET cc_start: 0.5830 (OUTLIER) cc_final: 0.4884 (tpp) REVERT: A1 102 ASN cc_start: 0.7446 (t0) cc_final: 0.7223 (p0) REVERT: A1 120 LYS cc_start: 0.7240 (OUTLIER) cc_final: 0.6862 (mmmt) REVERT: A1 132 GLU cc_start: 0.6919 (mt-10) cc_final: 0.6434 (mm-30) REVERT: A1 183 ASP cc_start: 0.6021 (p0) cc_final: 0.5773 (p0) REVERT: A1 249 GLU cc_start: 0.6695 (OUTLIER) cc_final: 0.6438 (pt0) REVERT: A2 7 ARG cc_start: 0.8176 (ttm170) cc_final: 0.7774 (ttp-170) REVERT: A2 24 ASN cc_start: 0.8844 (p0) cc_final: 0.8410 (p0) REVERT: A2 25 LYS cc_start: 0.8432 (mttt) cc_final: 0.8001 (mtpp) REVERT: A2 36 ARG cc_start: 0.7968 (ptt90) cc_final: 0.7421 (tpt90) REVERT: A2 48 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7686 (tt0) REVERT: A2 109 GLN cc_start: 0.7903 (mt0) cc_final: 0.7085 (pt0) REVERT: A3 163 ARG cc_start: 0.7506 (mtt180) cc_final: 0.7074 (tpp80) REVERT: A3 166 GLN cc_start: 0.7257 (tp40) cc_final: 0.6754 (tp40) REVERT: A4 420 MET cc_start: 0.6713 (OUTLIER) cc_final: 0.6182 (mmt) REVERT: A4 457 TYR cc_start: 0.6803 (t80) cc_final: 0.5839 (t80) REVERT: A4 533 MET cc_start: 0.5993 (mtt) cc_final: 0.4963 (mmm) outliers start: 630 outliers final: 443 residues processed: 3026 average time/residue: 1.3086 time to fit residues: 6939.1411 Evaluate side-chains 3107 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 525 poor density : 2582 time to evaluate : 8.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 157 MET Chi-restraints excluded: chain D residue 166 SER Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 226 ILE Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 243 THR Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain D residue 286 ILE Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 113 ASP Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 184 ASN Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain E residue 297 VAL Chi-restraints excluded: chain E residue 304 LEU Chi-restraints excluded: chain E residue 331 ASP Chi-restraints excluded: chain E residue 336 ASN Chi-restraints excluded: chain F residue 57 THR Chi-restraints excluded: chain F residue 81 ASP Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 137 ARG Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 176 VAL Chi-restraints excluded: chain F residue 292 ASP Chi-restraints excluded: chain H residue 62 VAL Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 98 VAL Chi-restraints excluded: chain I residue 121 ILE Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 148 VAL Chi-restraints excluded: chain I residue 153 LEU Chi-restraints excluded: chain I residue 177 LEU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 30 MET Chi-restraints excluded: chain J residue 46 ILE Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 86 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 114 LEU Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain J residue 147 SER Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain K residue 26 GLN Chi-restraints excluded: chain K residue 50 LEU Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 101 VAL Chi-restraints excluded: chain K residue 130 ASP Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 125 THR Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 130 GLN Chi-restraints excluded: chain M residue 135 ASP Chi-restraints excluded: chain M residue 158 LEU Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 170 ASN Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain N residue 59 VAL Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 166 ARG Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 177 ASP Chi-restraints excluded: chain N residue 181 HIS Chi-restraints excluded: chain N residue 201 ASP Chi-restraints excluded: chain O residue 17 ARG Chi-restraints excluded: chain O residue 26 ILE Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 42 ILE Chi-restraints excluded: chain O residue 60 ILE Chi-restraints excluded: chain O residue 130 LEU Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 140 SER Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain P residue 90 GLU Chi-restraints excluded: chain P residue 97 ASN Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain P residue 162 SER Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 220 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 16 ASP Chi-restraints excluded: chain S residue 64 VAL Chi-restraints excluded: chain S residue 116 ILE Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 166 SER Chi-restraints excluded: chain S residue 199 GLU Chi-restraints excluded: chain T residue 48 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 93 LEU Chi-restraints excluded: chain T residue 146 THR Chi-restraints excluded: chain T residue 152 CYS Chi-restraints excluded: chain T residue 163 ARG Chi-restraints excluded: chain T residue 211 THR Chi-restraints excluded: chain U residue 44 ILE Chi-restraints excluded: chain U residue 50 ARG Chi-restraints excluded: chain U residue 87 ILE Chi-restraints excluded: chain V residue 39 ILE Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 117 HIS Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 191 LEU Chi-restraints excluded: chain W residue 53 ILE Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 112 GLU Chi-restraints excluded: chain X residue 64 ASP Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 GLU Chi-restraints excluded: chain X residue 142 ASP Chi-restraints excluded: chain X residue 155 SER Chi-restraints excluded: chain X residue 196 ILE Chi-restraints excluded: chain X residue 220 GLU Chi-restraints excluded: chain Y residue 98 LEU Chi-restraints excluded: chain Y residue 106 LEU Chi-restraints excluded: chain Y residue 136 VAL Chi-restraints excluded: chain Y residue 172 ILE Chi-restraints excluded: chain Y residue 190 LEU Chi-restraints excluded: chain Z residue 37 THR Chi-restraints excluded: chain Z residue 38 ARG Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 99 VAL Chi-restraints excluded: chain Z residue 103 ILE Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 114 LYS Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 135 SER Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain 0 residue 85 ARG Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 122 LEU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 1 residue 38 ARG Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 2 residue 52 GLU Chi-restraints excluded: chain 2 residue 89 SER Chi-restraints excluded: chain 3 residue 94 LEU Chi-restraints excluded: chain 3 residue 98 SER Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 148 VAL Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 3 residue 185 ASN Chi-restraints excluded: chain 4 residue 71 VAL Chi-restraints excluded: chain 4 residue 81 LEU Chi-restraints excluded: chain 4 residue 85 ARG Chi-restraints excluded: chain 5 residue 35 VAL Chi-restraints excluded: chain 5 residue 94 HIS Chi-restraints excluded: chain 5 residue 111 CYS Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 5 residue 137 LEU Chi-restraints excluded: chain 5 residue 157 VAL Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 180 ILE Chi-restraints excluded: chain 5 residue 208 THR Chi-restraints excluded: chain 5 residue 212 THR Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 268 CYS Chi-restraints excluded: chain 5 residue 294 LEU Chi-restraints excluded: chain 5 residue 308 GLN Chi-restraints excluded: chain 5 residue 344 SER Chi-restraints excluded: chain 5 residue 371 LYS Chi-restraints excluded: chain 5 residue 381 LEU Chi-restraints excluded: chain 5 residue 383 TYR Chi-restraints excluded: chain 5 residue 391 VAL Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 226 LEU Chi-restraints excluded: chain 6 residue 265 ILE Chi-restraints excluded: chain 6 residue 298 PHE Chi-restraints excluded: chain 6 residue 302 ASP Chi-restraints excluded: chain 6 residue 372 SER Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 67 VAL Chi-restraints excluded: chain 7 residue 73 THR Chi-restraints excluded: chain 7 residue 103 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 7 residue 184 VAL Chi-restraints excluded: chain 7 residue 198 ASN Chi-restraints excluded: chain 7 residue 219 LEU Chi-restraints excluded: chain 7 residue 237 VAL Chi-restraints excluded: chain 7 residue 259 ASP Chi-restraints excluded: chain 7 residue 279 GLU Chi-restraints excluded: chain 8 residue 147 LEU Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain a residue 118 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 78 GLU Chi-restraints excluded: chain b residue 91 CYS Chi-restraints excluded: chain b residue 112 VAL Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 65 ASN Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 85 LEU Chi-restraints excluded: chain c residue 148 MET Chi-restraints excluded: chain c residue 153 ILE Chi-restraints excluded: chain c residue 203 LEU Chi-restraints excluded: chain c residue 211 THR Chi-restraints excluded: chain c residue 235 ILE Chi-restraints excluded: chain c residue 249 ASN Chi-restraints excluded: chain c residue 261 SER Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 307 PHE Chi-restraints excluded: chain c residue 310 ASN Chi-restraints excluded: chain d residue 125 ILE Chi-restraints excluded: chain d residue 128 TYR Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 192 SER Chi-restraints excluded: chain d residue 218 THR Chi-restraints excluded: chain d residue 276 ILE Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 84 TYR Chi-restraints excluded: chain e residue 137 ILE Chi-restraints excluded: chain e residue 138 THR Chi-restraints excluded: chain e residue 139 GLU Chi-restraints excluded: chain e residue 153 LEU Chi-restraints excluded: chain e residue 173 LEU Chi-restraints excluded: chain e residue 238 LEU Chi-restraints excluded: chain e residue 243 PHE Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 188 GLU Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain g residue 116 ASP Chi-restraints excluded: chain g residue 132 LEU Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 123 VAL Chi-restraints excluded: chain h residue 155 THR Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 43 VAL Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 81 ARG Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 61 LYS Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 27 VAL Chi-restraints excluded: chain k residue 28 GLU Chi-restraints excluded: chain k residue 30 THR Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain o residue 12 ILE Chi-restraints excluded: chain o residue 74 ILE Chi-restraints excluded: chain o residue 101 TRP Chi-restraints excluded: chain p residue 59 TRP Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 130 LEU Chi-restraints excluded: chain p residue 135 LEU Chi-restraints excluded: chain p residue 140 SER Chi-restraints excluded: chain p residue 157 MET Chi-restraints excluded: chain p residue 186 GLU Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 47 THR Chi-restraints excluded: chain q residue 84 GLU Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 102 SER Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 104 ILE Chi-restraints excluded: chain r residue 118 CYS Chi-restraints excluded: chain s residue 92 MET Chi-restraints excluded: chain s residue 171 VAL Chi-restraints excluded: chain s residue 200 LEU Chi-restraints excluded: chain s residue 204 CYS Chi-restraints excluded: chain s residue 243 ILE Chi-restraints excluded: chain s residue 284 VAL Chi-restraints excluded: chain s residue 298 GLN Chi-restraints excluded: chain s residue 306 LEU Chi-restraints excluded: chain s residue 316 CYS Chi-restraints excluded: chain s residue 323 VAL Chi-restraints excluded: chain s residue 336 THR Chi-restraints excluded: chain s residue 373 GLN Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 407 ASP Chi-restraints excluded: chain s residue 409 ASP Chi-restraints excluded: chain s residue 416 ASP Chi-restraints excluded: chain s residue 418 LEU Chi-restraints excluded: chain AB residue 109 SER Chi-restraints excluded: chain AB residue 158 MET Chi-restraints excluded: chain AB residue 207 VAL Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AB residue 240 ASP Chi-restraints excluded: chain AB residue 246 VAL Chi-restraints excluded: chain AC residue 37 ASN Chi-restraints excluded: chain AC residue 77 ASP Chi-restraints excluded: chain AC residue 80 ASP Chi-restraints excluded: chain AC residue 138 TYR Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AC residue 158 VAL Chi-restraints excluded: chain AC residue 163 VAL Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 156 THR Chi-restraints excluded: chain AD residue 161 SER Chi-restraints excluded: chain AD residue 196 ASN Chi-restraints excluded: chain AD residue 202 SER Chi-restraints excluded: chain AD residue 207 ASP Chi-restraints excluded: chain AD residue 217 ASP Chi-restraints excluded: chain AD residue 220 THR Chi-restraints excluded: chain AD residue 241 ILE Chi-restraints excluded: chain AD residue 258 ILE Chi-restraints excluded: chain AD residue 284 ARG Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 336 VAL Chi-restraints excluded: chain AD residue 366 LYS Chi-restraints excluded: chain AD residue 398 GLU Chi-restraints excluded: chain AD residue 407 ASP Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 44 GLU Chi-restraints excluded: chain AE residue 105 CYS Chi-restraints excluded: chain AE residue 119 SER Chi-restraints excluded: chain AF residue 35 SER Chi-restraints excluded: chain AF residue 92 SER Chi-restraints excluded: chain AF residue 149 LEU Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 193 ASP Chi-restraints excluded: chain AG residue 72 ASP Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 118 GLU Chi-restraints excluded: chain AG residue 172 LEU Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 301 GLN Chi-restraints excluded: chain AG residue 329 THR Chi-restraints excluded: chain AG residue 392 THR Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 106 ILE Chi-restraints excluded: chain AH residue 119 THR Chi-restraints excluded: chain AH residue 145 LEU Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 149 THR Chi-restraints excluded: chain AH residue 160 ILE Chi-restraints excluded: chain AI residue 62 ILE Chi-restraints excluded: chain AI residue 69 GLU Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 149 VAL Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AJ residue 75 SER Chi-restraints excluded: chain AJ residue 126 VAL Chi-restraints excluded: chain AK residue 82 SER Chi-restraints excluded: chain AK residue 85 VAL Chi-restraints excluded: chain AL residue 123 ARG Chi-restraints excluded: chain AL residue 132 LEU Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AL residue 222 LYS Chi-restraints excluded: chain AM residue 21 LEU Chi-restraints excluded: chain AM residue 34 ILE Chi-restraints excluded: chain AM residue 53 SER Chi-restraints excluded: chain AM residue 60 SER Chi-restraints excluded: chain AM residue 65 LEU Chi-restraints excluded: chain AM residue 69 ASN Chi-restraints excluded: chain AN residue 6 SER Chi-restraints excluded: chain AN residue 8 VAL Chi-restraints excluded: chain AN residue 22 MET Chi-restraints excluded: chain AN residue 28 VAL Chi-restraints excluded: chain AN residue 31 THR Chi-restraints excluded: chain AN residue 40 LEU Chi-restraints excluded: chain AN residue 77 VAL Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AN residue 81 LEU Chi-restraints excluded: chain AN residue 92 ILE Chi-restraints excluded: chain AO residue 80 ASN Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 94 CYS Chi-restraints excluded: chain AO residue 95 ILE Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 115 VAL Chi-restraints excluded: chain AO residue 131 THR Chi-restraints excluded: chain AO residue 145 LYS Chi-restraints excluded: chain AO residue 216 LEU Chi-restraints excluded: chain AP residue 65 CYS Chi-restraints excluded: chain AP residue 72 VAL Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AP residue 138 ILE Chi-restraints excluded: chain AR residue 71 MET Chi-restraints excluded: chain AR residue 83 THR Chi-restraints excluded: chain AR residue 136 VAL Chi-restraints excluded: chain AR residue 159 THR Chi-restraints excluded: chain AR residue 165 ILE Chi-restraints excluded: chain AR residue 171 PHE Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 225 VAL Chi-restraints excluded: chain AR residue 230 LEU Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 279 LYS Chi-restraints excluded: chain AR residue 300 LEU Chi-restraints excluded: chain AR residue 307 LEU Chi-restraints excluded: chain AS residue 7 GLU Chi-restraints excluded: chain AS residue 12 ILE Chi-restraints excluded: chain AS residue 14 SER Chi-restraints excluded: chain AS residue 25 LEU Chi-restraints excluded: chain AS residue 66 HIS Chi-restraints excluded: chain AT residue 37 HIS Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 88 VAL Chi-restraints excluded: chain AT residue 117 GLU Chi-restraints excluded: chain AU residue 34 LEU Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 124 LEU Chi-restraints excluded: chain AU residue 138 GLU Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AU residue 168 ILE Chi-restraints excluded: chain AU residue 196 LEU Chi-restraints excluded: chain AV residue 72 ILE Chi-restraints excluded: chain AV residue 75 LEU Chi-restraints excluded: chain AV residue 77 ASP Chi-restraints excluded: chain AV residue 90 TYR Chi-restraints excluded: chain AV residue 110 HIS Chi-restraints excluded: chain AV residue 123 ASP Chi-restraints excluded: chain AV residue 140 ASP Chi-restraints excluded: chain AV residue 179 GLN Chi-restraints excluded: chain AV residue 209 LEU Chi-restraints excluded: chain AV residue 263 MET Chi-restraints excluded: chain AV residue 322 THR Chi-restraints excluded: chain AV residue 370 GLU Chi-restraints excluded: chain AV residue 376 GLU Chi-restraints excluded: chain AV residue 386 LEU Chi-restraints excluded: chain AW residue 92 MET Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 135 GLN Chi-restraints excluded: chain AW residue 144 LEU Chi-restraints excluded: chain AW residue 159 ASP Chi-restraints excluded: chain AW residue 168 VAL Chi-restraints excluded: chain AX residue 62 GLN Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 79 PHE Chi-restraints excluded: chain AX residue 122 ILE Chi-restraints excluded: chain AX residue 147 LYS Chi-restraints excluded: chain AX residue 182 LEU Chi-restraints excluded: chain AX residue 259 LEU Chi-restraints excluded: chain AX residue 260 VAL Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 279 LYS Chi-restraints excluded: chain AX residue 285 GLU Chi-restraints excluded: chain AX residue 287 LEU Chi-restraints excluded: chain AX residue 302 HIS Chi-restraints excluded: chain AX residue 341 ILE Chi-restraints excluded: chain AX residue 381 LEU Chi-restraints excluded: chain AY residue 329 HIS Chi-restraints excluded: chain AY residue 331 HIS Chi-restraints excluded: chain AY residue 332 ILE Chi-restraints excluded: chain AY residue 366 VAL Chi-restraints excluded: chain AY residue 376 PHE Chi-restraints excluded: chain AZ residue 42 LEU Chi-restraints excluded: chain AZ residue 57 THR Chi-restraints excluded: chain AZ residue 68 LEU Chi-restraints excluded: chain AZ residue 72 ARG Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 40 THR Chi-restraints excluded: chain A0 residue 91 GLU Chi-restraints excluded: chain A0 residue 145 HIS Chi-restraints excluded: chain A0 residue 169 LEU Chi-restraints excluded: chain A0 residue 198 MET Chi-restraints excluded: chain A1 residue 64 GLN Chi-restraints excluded: chain A1 residue 70 TYR Chi-restraints excluded: chain A1 residue 87 MET Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 120 LYS Chi-restraints excluded: chain A1 residue 133 TRP Chi-restraints excluded: chain A1 residue 147 PHE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 199 CYS Chi-restraints excluded: chain A1 residue 209 THR Chi-restraints excluded: chain A1 residue 249 GLU Chi-restraints excluded: chain A1 residue 255 ASN Chi-restraints excluded: chain A1 residue 322 VAL Chi-restraints excluded: chain A2 residue 47 THR Chi-restraints excluded: chain A2 residue 55 CYS Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 61 PHE Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 128 LYS Chi-restraints excluded: chain A3 residue 153 LEU Chi-restraints excluded: chain A3 residue 179 LYS Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 70 VAL Chi-restraints excluded: chain A4 residue 78 VAL Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A4 residue 369 LEU Chi-restraints excluded: chain A4 residue 414 LYS Chi-restraints excluded: chain A4 residue 420 MET Chi-restraints excluded: chain A4 residue 436 HIS Chi-restraints excluded: chain A4 residue 472 ASP Chi-restraints excluded: chain A4 residue 475 LEU Chi-restraints excluded: chain A4 residue 478 TYR Chi-restraints excluded: chain A4 residue 481 LEU Chi-restraints excluded: chain A4 residue 500 LEU Chi-restraints excluded: chain A4 residue 508 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 1290 optimal weight: 10.0000 chunk 1359 optimal weight: 6.9990 chunk 1240 optimal weight: 1.9990 chunk 1322 optimal weight: 0.2980 chunk 1358 optimal weight: 2.9990 chunk 795 optimal weight: 4.9990 chunk 575 optimal weight: 1.9990 chunk 1038 optimal weight: 8.9990 chunk 405 optimal weight: 8.9990 chunk 1194 optimal weight: 2.9990 chunk 1250 optimal weight: 0.9980 overall best weight: 1.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 249 ASN ** F 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 GLN L 64 ASN M 170 ASN ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 84 ASN ** S 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 35 ASN Y 225 ASN 2 62 ASN ** 5 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 289 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 174 HIS 7 255 HIS 7 298 GLN ** b 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 207 ASN ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 65 HIS ** h 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 65 HIS ** p 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 146 ASN ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 298 GLN ** s 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AG 171 ASN ** AG 318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 103 ASN ** AR 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AT 51 ASN ** AV 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 164 ASN ** AX 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 372 HIS AZ 56 HIS ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 455 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7496 moved from start: 0.5323 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 166840 Z= 0.198 Angle : 0.645 14.709 237152 Z= 0.319 Chirality : 0.038 0.290 28018 Planarity : 0.005 0.083 21290 Dihedral : 21.379 179.871 51410 Min Nonbonded Distance : 1.881 Molprobity Statistics. All-atom Clashscore : 11.79 Ramachandran Plot: Outliers : 0.55 % Allowed : 6.28 % Favored : 93.17 % Rotamer: Outliers : 4.79 % Allowed : 24.39 % Favored : 70.81 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.17 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.23 (0.08), residues: 12628 helix: 2.22 (0.07), residues: 4938 sheet: -0.86 (0.13), residues: 1460 loop : -1.37 (0.08), residues: 6230 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRPAV 198 HIS 0.014 0.001 HISAC 60 PHE 0.035 0.001 PHE k 33 TYR 0.054 0.002 TYRAR 219 ARG 0.013 0.000 ARG 6 141 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3200 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 544 poor density : 2656 time to evaluate : 8.612 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: D 68 SER cc_start: 0.8646 (t) cc_final: 0.8176 (p) REVERT: D 101 LYS cc_start: 0.8300 (mttt) cc_final: 0.7877 (mtmt) REVERT: D 106 MET cc_start: 0.8657 (mtp) cc_final: 0.8425 (mtm) REVERT: D 115 GLU cc_start: 0.8737 (mp0) cc_final: 0.8357 (mp0) REVERT: D 157 MET cc_start: 0.8942 (OUTLIER) cc_final: 0.8719 (mtm) REVERT: D 248 SER cc_start: 0.8498 (t) cc_final: 0.8189 (p) REVERT: D 274 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.7209 (ttm-80) REVERT: E 50 ASP cc_start: 0.7415 (t0) cc_final: 0.7169 (t0) REVERT: E 84 PRO cc_start: 0.8736 (Cg_endo) cc_final: 0.8515 (Cg_exo) REVERT: E 141 LYS cc_start: 0.7244 (tttt) cc_final: 0.6899 (tppt) REVERT: E 167 GLU cc_start: 0.8480 (tp30) cc_final: 0.8217 (tm-30) REVERT: E 279 LYS cc_start: 0.7567 (tttt) cc_final: 0.6828 (tptt) REVERT: E 288 SER cc_start: 0.8983 (m) cc_final: 0.8610 (p) REVERT: E 293 LYS cc_start: 0.7647 (mttt) cc_final: 0.7419 (mtpt) REVERT: E 331 ASP cc_start: 0.8798 (OUTLIER) cc_final: 0.8240 (p0) REVERT: F 60 ARG cc_start: 0.8178 (mpp80) cc_final: 0.7207 (mmt180) REVERT: F 63 GLN cc_start: 0.9023 (mt0) cc_final: 0.8400 (mm-40) REVERT: F 73 GLU cc_start: 0.7517 (tm-30) cc_final: 0.7099 (tm-30) REVERT: F 75 GLU cc_start: 0.8100 (mt-10) cc_final: 0.7705 (mt-10) REVERT: F 81 ASP cc_start: 0.7419 (OUTLIER) cc_final: 0.7095 (p0) REVERT: F 108 ARG cc_start: 0.8598 (OUTLIER) cc_final: 0.8147 (tmm-80) REVERT: F 137 ARG cc_start: 0.8330 (OUTLIER) cc_final: 0.7632 (ptp-170) REVERT: F 194 GLU cc_start: 0.7268 (mm-30) cc_final: 0.7013 (mm-30) REVERT: F 208 HIS cc_start: 0.8464 (t-90) cc_final: 0.7915 (t-170) REVERT: H 70 LYS cc_start: 0.8245 (mttt) cc_final: 0.7344 (ttpt) REVERT: H 84 GLU cc_start: 0.7760 (tt0) cc_final: 0.7273 (tp30) REVERT: H 89 ARG cc_start: 0.7492 (ttt180) cc_final: 0.6631 (ttp-110) REVERT: I 81 LEU cc_start: 0.7204 (tm) cc_final: 0.6821 (pp) REVERT: I 121 ILE cc_start: 0.4126 (OUTLIER) cc_final: 0.3896 (tt) REVERT: I 152 MET cc_start: 0.6763 (ptm) cc_final: 0.6287 (ptt) REVERT: I 161 VAL cc_start: 0.7717 (OUTLIER) cc_final: 0.7389 (p) REVERT: I 162 LYS cc_start: 0.5493 (mmtm) cc_final: 0.3610 (tptp) REVERT: J 51 LYS cc_start: 0.7700 (tptt) cc_final: 0.6892 (tppp) REVERT: J 112 VAL cc_start: 0.7653 (t) cc_final: 0.7375 (p) REVERT: J 116 HIS cc_start: 0.6497 (OUTLIER) cc_final: 0.5880 (t70) REVERT: K 26 GLN cc_start: 0.7703 (OUTLIER) cc_final: 0.6732 (mt0) REVERT: K 34 MET cc_start: 0.8050 (mtm) cc_final: 0.7781 (ptp) REVERT: K 52 ASP cc_start: 0.8353 (t0) cc_final: 0.8011 (t0) REVERT: K 88 ARG cc_start: 0.8199 (mtt90) cc_final: 0.7647 (mmp80) REVERT: K 131 GLU cc_start: 0.8748 (mt-10) cc_final: 0.8183 (mm-30) REVERT: K 135 GLU cc_start: 0.8071 (tp30) cc_final: 0.7712 (tp30) REVERT: K 176 TYR cc_start: 0.7250 (t80) cc_final: 0.6971 (t80) REVERT: L 58 ILE cc_start: 0.8587 (mt) cc_final: 0.8278 (mp) REVERT: L 78 LYS cc_start: 0.8486 (mtmt) cc_final: 0.8102 (mttt) REVERT: L 113 ASN cc_start: 0.8627 (t0) cc_final: 0.8138 (m-40) REVERT: L 134 TYR cc_start: 0.8518 (m-80) cc_final: 0.8221 (m-80) REVERT: M 23 SER cc_start: 0.8360 (p) cc_final: 0.8018 (t) REVERT: M 30 ASN cc_start: 0.8066 (t0) cc_final: 0.7701 (t0) REVERT: M 59 ARG cc_start: 0.8920 (OUTLIER) cc_final: 0.8434 (mtt180) REVERT: M 117 ASP cc_start: 0.7095 (t0) cc_final: 0.6658 (t0) REVERT: M 151 LYS cc_start: 0.8880 (tttt) cc_final: 0.7727 (mmtt) REVERT: M 158 LEU cc_start: 0.7690 (OUTLIER) cc_final: 0.7467 (mp) REVERT: M 162 LEU cc_start: 0.7057 (OUTLIER) cc_final: 0.6819 (tt) REVERT: N 166 ARG cc_start: 0.6641 (OUTLIER) cc_final: 0.5455 (mmt90) REVERT: N 170 GLU cc_start: 0.8627 (mt-10) cc_final: 0.8417 (mp0) REVERT: N 173 GLN cc_start: 0.7940 (tp40) cc_final: 0.7260 (tp40) REVERT: N 201 ASP cc_start: 0.7897 (OUTLIER) cc_final: 0.7685 (m-30) REVERT: N 208 ASN cc_start: 0.7274 (m-40) cc_final: 0.6719 (m110) REVERT: N 223 MET cc_start: 0.8793 (mmm) cc_final: 0.8379 (mmm) REVERT: O 17 ARG cc_start: 0.7847 (OUTLIER) cc_final: 0.7219 (mtt180) REVERT: O 18 MET cc_start: 0.8418 (mmp) cc_final: 0.8021 (mmm) REVERT: O 53 ARG cc_start: 0.7345 (OUTLIER) cc_final: 0.7020 (ttm170) REVERT: O 137 ARG cc_start: 0.8045 (mmm160) cc_final: 0.7810 (mmp80) REVERT: O 139 ASP cc_start: 0.8765 (OUTLIER) cc_final: 0.8057 (m-30) REVERT: P 79 ARG cc_start: 0.8156 (OUTLIER) cc_final: 0.7595 (ptm160) REVERT: P 137 GLU cc_start: 0.7279 (mt-10) cc_final: 0.7047 (mt-10) REVERT: P 141 ASN cc_start: 0.8992 (OUTLIER) cc_final: 0.8537 (m-40) REVERT: Q 111 PHE cc_start: 0.9076 (p90) cc_final: 0.8684 (p90) REVERT: Q 253 GLN cc_start: 0.8188 (mm-40) cc_final: 0.7896 (mt0) REVERT: Q 266 GLU cc_start: 0.8479 (tt0) cc_final: 0.8027 (tm-30) REVERT: Q 268 ASP cc_start: 0.8131 (t0) cc_final: 0.7845 (t0) REVERT: R 64 MET cc_start: 0.8020 (tpp) cc_final: 0.7740 (tpp) REVERT: R 109 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7795 (mt-10) REVERT: R 139 GLU cc_start: 0.7893 (tt0) cc_final: 0.7483 (tt0) REVERT: R 144 ARG cc_start: 0.7847 (mtm180) cc_final: 0.6653 (mtm180) REVERT: S 68 ASP cc_start: 0.8165 (m-30) cc_final: 0.7959 (t0) REVERT: S 144 LEU cc_start: 0.8563 (pt) cc_final: 0.8246 (pp) REVERT: S 162 GLU cc_start: 0.7839 (pt0) cc_final: 0.7548 (pt0) REVERT: T 53 LYS cc_start: 0.7983 (mtpt) cc_final: 0.7716 (mtpp) REVERT: T 63 LEU cc_start: 0.6261 (mp) cc_final: 0.5602 (tt) REVERT: T 133 ASN cc_start: 0.8178 (t0) cc_final: 0.7765 (t0) REVERT: T 163 ARG cc_start: 0.5975 (OUTLIER) cc_final: 0.5435 (mtt180) REVERT: T 180 GLU cc_start: 0.8627 (tt0) cc_final: 0.8194 (tt0) REVERT: U 10 TYR cc_start: 0.7404 (t80) cc_final: 0.6608 (t80) REVERT: U 48 MET cc_start: 0.8738 (ttm) cc_final: 0.8467 (ttm) REVERT: U 83 ARG cc_start: 0.8498 (mtt-85) cc_final: 0.7671 (mtm180) REVERT: V 33 ARG cc_start: 0.7516 (ttt180) cc_final: 0.6756 (tmt-80) REVERT: V 57 PHE cc_start: 0.6847 (m-80) cc_final: 0.6484 (m-80) REVERT: V 95 TYR cc_start: 0.8272 (m-80) cc_final: 0.6955 (m-80) REVERT: V 98 ILE cc_start: 0.7967 (OUTLIER) cc_final: 0.7693 (mt) REVERT: V 108 MET cc_start: 0.8190 (OUTLIER) cc_final: 0.6234 (tmt) REVERT: V 128 ARG cc_start: 0.5984 (mmm-85) cc_final: 0.5386 (tmm-80) REVERT: V 204 ILE cc_start: 0.7819 (mt) cc_final: 0.7595 (tp) REVERT: V 211 LYS cc_start: 0.8592 (tptt) cc_final: 0.7859 (mttp) REVERT: W 109 ARG cc_start: 0.8098 (mtt180) cc_final: 0.7026 (ptt180) REVERT: W 128 LYS cc_start: 0.8025 (OUTLIER) cc_final: 0.7632 (mmtt) REVERT: W 143 LYS cc_start: 0.8625 (mttt) cc_final: 0.8358 (mttm) REVERT: W 147 MET cc_start: 0.7813 (tpp) cc_final: 0.7394 (tpt) REVERT: X 76 GLN cc_start: 0.8957 (mm110) cc_final: 0.8691 (mm-40) REVERT: X 83 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.7478 (pm20) REVERT: X 173 ASP cc_start: 0.7954 (m-30) cc_final: 0.7700 (m-30) REVERT: Y 70 ASP cc_start: 0.8051 (t0) cc_final: 0.7756 (t0) REVERT: Y 115 LEU cc_start: 0.8237 (tp) cc_final: 0.7887 (tp) REVERT: Y 192 LYS cc_start: 0.8544 (tttt) cc_final: 0.8141 (ttpt) REVERT: Y 224 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7529 (pt0) REVERT: Z 139 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8540 (tt) REVERT: Z 146 VAL cc_start: 0.8510 (p) cc_final: 0.8263 (m) REVERT: 0 85 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.7129 (mtt90) REVERT: 0 102 LYS cc_start: 0.8310 (mttt) cc_final: 0.7957 (mmmm) REVERT: 0 168 GLN cc_start: 0.6516 (tm-30) cc_final: 0.5471 (pp30) REVERT: 0 176 GLU cc_start: 0.8436 (mp0) cc_final: 0.7916 (tm-30) REVERT: 1 37 LEU cc_start: 0.8937 (mt) cc_final: 0.8607 (tt) REVERT: 1 58 GLU cc_start: 0.7833 (tt0) cc_final: 0.7537 (tt0) REVERT: 1 60 LYS cc_start: 0.8469 (mttt) cc_final: 0.8103 (tttt) REVERT: 2 52 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7614 (mp0) REVERT: 3 101 LYS cc_start: 0.8393 (mmmt) cc_final: 0.7791 (mttp) REVERT: 3 159 ASP cc_start: 0.8131 (m-30) cc_final: 0.7781 (m-30) REVERT: 3 170 ASN cc_start: 0.8275 (m-40) cc_final: 0.7858 (m-40) REVERT: 3 185 ASN cc_start: 0.8678 (OUTLIER) cc_final: 0.8019 (t0) REVERT: 4 85 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.7891 (mpt-90) REVERT: 4 95 HIS cc_start: 0.8013 (m-70) cc_final: 0.7683 (m-70) REVERT: 5 83 LYS cc_start: 0.6573 (ptpp) cc_final: 0.5883 (ttmt) REVERT: 5 112 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.8190 (tpp80) REVERT: 5 165 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7133 (pm20) REVERT: 5 172 LYS cc_start: 0.7456 (mtpt) cc_final: 0.7244 (mmtt) REVERT: 5 182 ASP cc_start: 0.7707 (m-30) cc_final: 0.7504 (m-30) REVERT: 5 233 LYS cc_start: 0.7006 (mttp) cc_final: 0.6790 (mtpp) REVERT: 5 250 ASN cc_start: 0.6623 (p0) cc_final: 0.6357 (p0) REVERT: 5 308 GLN cc_start: 0.8450 (OUTLIER) cc_final: 0.7625 (mt0) REVERT: 5 328 LEU cc_start: 0.7327 (tp) cc_final: 0.6968 (mt) REVERT: 5 329 TYR cc_start: 0.7809 (m-80) cc_final: 0.7079 (m-80) REVERT: 5 331 ASN cc_start: 0.7864 (p0) cc_final: 0.7263 (t0) REVERT: 5 334 LYS cc_start: 0.6463 (pttm) cc_final: 0.5614 (ptpp) REVERT: 5 377 ASP cc_start: 0.8113 (m-30) cc_final: 0.7803 (m-30) REVERT: 6 28 ARG cc_start: 0.7886 (tpp-160) cc_final: 0.7544 (ttp-170) REVERT: 6 59 ARG cc_start: 0.8317 (mmm-85) cc_final: 0.7839 (mtm-85) REVERT: 6 136 ARG cc_start: 0.8006 (mtp-110) cc_final: 0.7334 (mmm-85) REVERT: 6 191 ASN cc_start: 0.7785 (t0) cc_final: 0.7256 (t0) REVERT: 6 203 GLU cc_start: 0.7429 (mt-10) cc_final: 0.7101 (mm-30) REVERT: 6 252 CYS cc_start: 0.8040 (m) cc_final: 0.7036 (m) REVERT: 6 273 PHE cc_start: 0.7457 (m-10) cc_final: 0.7112 (m-10) REVERT: 7 51 GLU cc_start: 0.7953 (tp30) cc_final: 0.7686 (tp30) REVERT: 7 61 ARG cc_start: 0.7254 (mmp80) cc_final: 0.6253 (ptp90) REVERT: 7 63 GLU cc_start: 0.8353 (tt0) cc_final: 0.7814 (mt-10) REVERT: 7 80 VAL cc_start: 0.8353 (t) cc_final: 0.8149 (m) REVERT: 7 99 TYR cc_start: 0.8181 (m-80) cc_final: 0.6711 (m-80) REVERT: 7 115 MET cc_start: 0.8612 (mmm) cc_final: 0.8360 (mmt) REVERT: 7 166 LEU cc_start: 0.8457 (mt) cc_final: 0.7955 (mt) REVERT: 7 176 SER cc_start: 0.9085 (t) cc_final: 0.8821 (p) REVERT: 7 180 CYS cc_start: 0.8107 (m) cc_final: 0.7717 (m) REVERT: 7 200 ARG cc_start: 0.7777 (mtm-85) cc_final: 0.7452 (mtm-85) REVERT: 7 241 GLU cc_start: 0.6901 (mt-10) cc_final: 0.6585 (mt-10) REVERT: 7 243 LYS cc_start: 0.8448 (mmtt) cc_final: 0.8199 (mtmt) REVERT: 8 148 GLU cc_start: 0.6719 (tp30) cc_final: 0.6252 (pt0) REVERT: 8 172 GLU cc_start: 0.7090 (mt-10) cc_final: 0.6538 (tp30) REVERT: 9 46 SER cc_start: 0.8980 (t) cc_final: 0.8642 (p) REVERT: 9 76 TYR cc_start: 0.8772 (m-80) cc_final: 0.8439 (m-80) REVERT: 9 134 ASN cc_start: 0.8209 (m110) cc_final: 0.7803 (m-40) REVERT: a 54 ASP cc_start: 0.7871 (p0) cc_final: 0.7461 (p0) REVERT: a 113 SER cc_start: 0.8327 (m) cc_final: 0.7956 (m) REVERT: a 134 LYS cc_start: 0.7250 (ttmt) cc_final: 0.6934 (tttm) REVERT: b 50 GLU cc_start: 0.8186 (mm-30) cc_final: 0.7928 (mm-30) REVERT: b 85 ARG cc_start: 0.8183 (ttm110) cc_final: 0.7501 (mtp180) REVERT: b 141 ARG cc_start: 0.8020 (ttm-80) cc_final: 0.7555 (ttm110) REVERT: c 44 GLU cc_start: 0.7104 (OUTLIER) cc_final: 0.6627 (tt0) REVERT: c 65 ASN cc_start: 0.7431 (OUTLIER) cc_final: 0.6512 (p0) REVERT: c 99 LYS cc_start: 0.8292 (mttt) cc_final: 0.8073 (tttt) REVERT: c 119 LEU cc_start: 0.6686 (OUTLIER) cc_final: 0.6286 (mp) REVERT: c 154 LYS cc_start: 0.8444 (mttt) cc_final: 0.7843 (tppt) REVERT: c 158 ASP cc_start: 0.8275 (m-30) cc_final: 0.7792 (t0) REVERT: c 203 LEU cc_start: 0.8320 (OUTLIER) cc_final: 0.7992 (tt) REVERT: c 233 LYS cc_start: 0.7445 (pttt) cc_final: 0.7204 (mtmm) REVERT: c 278 LYS cc_start: 0.8633 (mttt) cc_final: 0.8143 (mptt) REVERT: d 172 MET cc_start: 0.7093 (ptm) cc_final: 0.6389 (mtt) REVERT: d 190 GLU cc_start: 0.6870 (mt-10) cc_final: 0.6092 (tt0) REVERT: d 241 ASP cc_start: 0.5172 (OUTLIER) cc_final: 0.4562 (p0) REVERT: e 68 GLU cc_start: 0.8790 (tp30) cc_final: 0.7972 (mt-10) REVERT: e 84 TYR cc_start: 0.5538 (OUTLIER) cc_final: 0.5278 (p90) REVERT: e 126 GLN cc_start: 0.6924 (pt0) cc_final: 0.6531 (pp30) REVERT: e 139 GLU cc_start: 0.4086 (OUTLIER) cc_final: 0.2671 (tm-30) REVERT: e 173 LEU cc_start: 0.6533 (OUTLIER) cc_final: 0.6321 (tt) REVERT: e 185 ARG cc_start: 0.6384 (mmm-85) cc_final: 0.5874 (mmm-85) REVERT: e 201 GLU cc_start: 0.6254 (mp0) cc_final: 0.6009 (mp0) REVERT: e 243 PHE cc_start: 0.3611 (OUTLIER) cc_final: 0.3148 (m-80) REVERT: e 275 PHE cc_start: 0.7093 (p90) cc_final: 0.6778 (p90) REVERT: f 58 LYS cc_start: 0.7742 (mttt) cc_final: 0.7403 (mtmm) REVERT: f 104 GLU cc_start: 0.7600 (mt-10) cc_final: 0.6508 (tm-30) REVERT: f 144 MET cc_start: 0.1635 (pmm) cc_final: 0.1259 (pmm) REVERT: f 188 GLU cc_start: 0.5218 (OUTLIER) cc_final: 0.4753 (pm20) REVERT: g 49 GLU cc_start: 0.7741 (mt-10) cc_final: 0.7451 (mm-30) REVERT: g 81 ASN cc_start: 0.8180 (p0) cc_final: 0.7671 (t0) REVERT: g 90 ARG cc_start: 0.7109 (mtt-85) cc_final: 0.6752 (mtt-85) REVERT: g 116 ASP cc_start: 0.7423 (OUTLIER) cc_final: 0.7030 (t70) REVERT: g 127 PHE cc_start: 0.8533 (t80) cc_final: 0.8282 (t80) REVERT: h 60 TYR cc_start: 0.7662 (t80) cc_final: 0.6889 (t80) REVERT: h 103 HIS cc_start: 0.8309 (m-70) cc_final: 0.7911 (m-70) REVERT: i 81 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.7826 (ttp-170) REVERT: j 46 LEU cc_start: 0.8899 (mt) cc_final: 0.8695 (mt) REVERT: j 48 ASP cc_start: 0.8855 (m-30) cc_final: 0.8522 (m-30) REVERT: j 61 LYS cc_start: 0.6913 (OUTLIER) cc_final: 0.6622 (mptt) REVERT: j 83 GLU cc_start: 0.7606 (mt-10) cc_final: 0.7315 (mt-10) REVERT: j 85 ASP cc_start: 0.7681 (m-30) cc_final: 0.7431 (m-30) REVERT: j 100 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7471 (mm-30) REVERT: k 67 LEU cc_start: 0.5286 (mp) cc_final: 0.4971 (mp) REVERT: l 125 ASN cc_start: 0.8511 (m-40) cc_final: 0.8293 (m110) REVERT: l 129 HIS cc_start: 0.7781 (t-90) cc_final: 0.7517 (t70) REVERT: m 54 VAL cc_start: 0.6393 (t) cc_final: 0.6107 (p) REVERT: m 77 MET cc_start: 0.6658 (tmm) cc_final: 0.6367 (tmm) REVERT: o 39 LEU cc_start: 0.8481 (mt) cc_final: 0.8253 (mp) REVERT: o 59 GLU cc_start: 0.9026 (pp20) cc_final: 0.8407 (pp20) REVERT: o 93 ASP cc_start: 0.7931 (t70) cc_final: 0.7680 (m-30) REVERT: o 101 TRP cc_start: 0.8656 (OUTLIER) cc_final: 0.8103 (m-10) REVERT: p 124 LYS cc_start: 0.9034 (OUTLIER) cc_final: 0.8589 (pttm) REVERT: p 125 ASN cc_start: 0.8297 (m-40) cc_final: 0.8039 (m-40) REVERT: p 130 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.8082 (tt) REVERT: q 43 GLU cc_start: 0.5874 (OUTLIER) cc_final: 0.3980 (mm-30) REVERT: q 50 TRP cc_start: 0.7539 (p-90) cc_final: 0.6579 (p-90) REVERT: q 84 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7496 (mp0) REVERT: q 90 ARG cc_start: 0.7896 (mtt180) cc_final: 0.7007 (mmp-170) REVERT: q 110 GLU cc_start: 0.7167 (OUTLIER) cc_final: 0.6931 (pp20) REVERT: r 47 THR cc_start: 0.5164 (m) cc_final: 0.4743 (p) REVERT: r 69 GLN cc_start: 0.8382 (mm-40) cc_final: 0.7976 (mp10) REVERT: r 81 TYR cc_start: 0.8816 (p90) cc_final: 0.8131 (p90) REVERT: r 103 LYS cc_start: 0.8352 (mttt) cc_final: 0.7966 (tttp) REVERT: r 111 GLU cc_start: 0.8137 (tp30) cc_final: 0.7805 (tp30) REVERT: r 154 TRP cc_start: 0.8858 (m100) cc_final: 0.8641 (m100) REVERT: r 164 LYS cc_start: 0.8592 (mttt) cc_final: 0.8240 (mttp) REVERT: r 170 ASN cc_start: 0.8994 (t0) cc_final: 0.8690 (t0) REVERT: r 173 ARG cc_start: 0.8428 (mtt-85) cc_final: 0.7969 (mmm-85) REVERT: r 183 ASP cc_start: 0.8235 (m-30) cc_final: 0.7805 (p0) REVERT: s 51 MET cc_start: 0.8495 (mtm) cc_final: 0.8174 (mtp) REVERT: s 92 MET cc_start: 0.8198 (OUTLIER) cc_final: 0.7695 (ptm) REVERT: s 143 ARG cc_start: 0.7902 (ttt180) cc_final: 0.7520 (ttp80) REVERT: s 161 ARG cc_start: 0.7779 (ttt180) cc_final: 0.7426 (ptm-80) REVERT: s 165 ARG cc_start: 0.8448 (ttt180) cc_final: 0.7805 (ttm110) REVERT: s 168 GLU cc_start: 0.7649 (tt0) cc_final: 0.7051 (mt-10) REVERT: s 200 LEU cc_start: 0.8480 (OUTLIER) cc_final: 0.8186 (tt) REVERT: s 201 ASP cc_start: 0.8402 (m-30) cc_final: 0.7940 (m-30) REVERT: s 227 ASP cc_start: 0.7102 (t70) cc_final: 0.6801 (t70) REVERT: s 307 ARG cc_start: 0.6764 (mtm110) cc_final: 0.6543 (mtm110) REVERT: s 352 THR cc_start: 0.8886 (p) cc_final: 0.8613 (t) REVERT: s 373 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.8071 (tm-30) REVERT: s 399 LYS cc_start: 0.8252 (mtpp) cc_final: 0.8036 (mtpt) REVERT: s 403 GLU cc_start: 0.8853 (tp30) cc_final: 0.8458 (tp30) REVERT: s 404 THR cc_start: 0.7566 (OUTLIER) cc_final: 0.7170 (p) REVERT: s 411 LYS cc_start: 0.7900 (tmtt) cc_final: 0.7555 (tmtt) REVERT: s 423 HIS cc_start: 0.8189 (m-70) cc_final: 0.7756 (m90) REVERT: AB 110 ARG cc_start: 0.7126 (OUTLIER) cc_final: 0.5638 (tpt90) REVERT: AB 234 TYR cc_start: 0.8358 (m-80) cc_final: 0.8074 (m-80) REVERT: AB 249 TYR cc_start: 0.8057 (m-10) cc_final: 0.7636 (m-80) REVERT: AC 43 ARG cc_start: 0.7584 (mtt-85) cc_final: 0.6987 (mtt-85) REVERT: AC 96 MET cc_start: 0.8005 (mmp) cc_final: 0.7532 (mmp) REVERT: AC 111 LYS cc_start: 0.6705 (mttt) cc_final: 0.6129 (mttt) REVERT: AD 96 ASP cc_start: 0.7170 (t0) cc_final: 0.6898 (t0) REVERT: AD 194 SER cc_start: 0.8298 (m) cc_final: 0.8049 (p) REVERT: AD 217 ASP cc_start: 0.8660 (OUTLIER) cc_final: 0.8283 (p0) REVERT: AD 219 ASP cc_start: 0.7344 (t70) cc_final: 0.6951 (m-30) REVERT: AD 284 ARG cc_start: 0.8787 (OUTLIER) cc_final: 0.8383 (mtm180) REVERT: AD 304 LYS cc_start: 0.7860 (ttmm) cc_final: 0.7502 (tttm) REVERT: AD 354 SER cc_start: 0.8716 (m) cc_final: 0.8388 (p) REVERT: AD 365 LYS cc_start: 0.8595 (tptt) cc_final: 0.7936 (ttmm) REVERT: AD 368 LEU cc_start: 0.8442 (mp) cc_final: 0.8193 (mt) REVERT: AD 394 ASP cc_start: 0.7803 (m-30) cc_final: 0.7260 (t0) REVERT: AD 398 GLU cc_start: 0.7075 (OUTLIER) cc_final: 0.6003 (mp0) REVERT: AE 11 LYS cc_start: 0.5776 (OUTLIER) cc_final: 0.5369 (mppt) REVERT: AE 27 GLU cc_start: 0.7527 (tp30) cc_final: 0.7288 (tp30) REVERT: AE 30 MET cc_start: 0.8723 (mmm) cc_final: 0.8407 (mmm) REVERT: AE 40 GLU cc_start: 0.7926 (mt-10) cc_final: 0.7302 (mm-30) REVERT: AF 63 LYS cc_start: 0.6181 (mptt) cc_final: 0.5392 (pttp) REVERT: AF 67 GLU cc_start: 0.7621 (tt0) cc_final: 0.7329 (mt-10) REVERT: AF 70 LYS cc_start: 0.8123 (mttt) cc_final: 0.7295 (tptt) REVERT: AF 139 ARG cc_start: 0.5083 (ttp-110) cc_final: 0.4642 (ttm-80) REVERT: AF 187 MET cc_start: 0.8279 (tpp) cc_final: 0.8020 (mmm) REVERT: AF 199 THR cc_start: 0.6645 (p) cc_final: 0.6315 (p) REVERT: AG 118 GLU cc_start: 0.7402 (OUTLIER) cc_final: 0.7157 (tt0) REVERT: AG 125 MET cc_start: 0.7220 (tmm) cc_final: 0.6685 (tmm) REVERT: AG 132 PHE cc_start: 0.7696 (m-80) cc_final: 0.6520 (t80) REVERT: AG 136 ARG cc_start: 0.8185 (tpp80) cc_final: 0.7949 (tpp80) REVERT: AG 162 MET cc_start: 0.7522 (mmm) cc_final: 0.7088 (tpp) REVERT: AG 164 ASP cc_start: 0.8109 (m-30) cc_final: 0.7856 (m-30) REVERT: AG 239 GLU cc_start: 0.8332 (mt-10) cc_final: 0.7983 (tm-30) REVERT: AG 253 LYS cc_start: 0.6494 (mttt) cc_final: 0.5928 (mmtp) REVERT: AG 275 LYS cc_start: 0.8019 (mttt) cc_final: 0.7356 (mtpp) REVERT: AG 292 ARG cc_start: 0.7245 (ptp-170) cc_final: 0.6969 (ptp90) REVERT: AG 312 GLN cc_start: 0.7780 (mt0) cc_final: 0.7057 (mp10) REVERT: AG 395 LYS cc_start: 0.7004 (mttt) cc_final: 0.6163 (tmtt) REVERT: AH 110 GLU cc_start: 0.7930 (pt0) cc_final: 0.7208 (mp0) REVERT: AH 125 HIS cc_start: 0.7598 (t-90) cc_final: 0.7200 (t-170) REVERT: AH 148 LEU cc_start: 0.6183 (OUTLIER) cc_final: 0.5552 (pp) REVERT: AH 149 THR cc_start: 0.5584 (OUTLIER) cc_final: 0.4909 (p) REVERT: AH 154 ASP cc_start: 0.5261 (t0) cc_final: 0.4965 (t0) REVERT: AH 166 GLU cc_start: 0.8217 (pm20) cc_final: 0.7503 (pm20) REVERT: AI 62 ILE cc_start: 0.7844 (OUTLIER) cc_final: 0.7577 (mp) REVERT: AI 69 GLU cc_start: 0.7099 (OUTLIER) cc_final: 0.6231 (mp0) REVERT: AI 82 GLU cc_start: 0.7865 (mp0) cc_final: 0.7620 (mp0) REVERT: AI 112 CYS cc_start: 0.7700 (m) cc_final: 0.7196 (m) REVERT: AI 171 GLU cc_start: 0.7489 (OUTLIER) cc_final: 0.7233 (tp30) REVERT: AJ 68 ARG cc_start: 0.7491 (mtt180) cc_final: 0.7142 (mtt-85) REVERT: AK 113 HIS cc_start: 0.8333 (t70) cc_final: 0.7707 (t-170) REVERT: AL 75 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.7843 (t0) REVERT: AL 102 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7321 (mm-30) REVERT: AL 109 GLU cc_start: 0.8183 (pp20) cc_final: 0.7945 (pp20) REVERT: AL 123 ARG cc_start: 0.8000 (OUTLIER) cc_final: 0.7356 (ttp-110) REVERT: AL 132 LEU cc_start: 0.7826 (OUTLIER) cc_final: 0.7395 (tt) REVERT: AL 141 GLU cc_start: 0.8516 (tt0) cc_final: 0.7914 (mt-10) REVERT: AL 161 ASP cc_start: 0.8602 (m-30) cc_final: 0.8213 (t0) REVERT: AL 172 ASN cc_start: 0.8761 (m-40) cc_final: 0.8511 (m-40) REVERT: AM 63 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7637 (mt-10) REVERT: AM 64 LYS cc_start: 0.6106 (mtmt) cc_final: 0.5710 (mtmt) REVERT: AM 69 ASN cc_start: 0.7644 (OUTLIER) cc_final: 0.6411 (p0) REVERT: AM 106 ASN cc_start: 0.7220 (m-40) cc_final: 0.6681 (m110) REVERT: AN 34 VAL cc_start: 0.8194 (t) cc_final: 0.7836 (m) REVERT: AN 46 ARG cc_start: 0.7681 (ptp90) cc_final: 0.6937 (ptp-170) REVERT: AN 99 PRO cc_start: 0.8232 (Cg_exo) cc_final: 0.7810 (Cg_endo) REVERT: AN 107 GLU cc_start: 0.8341 (tp30) cc_final: 0.7540 (mt-10) REVERT: AO 57 LYS cc_start: 0.6315 (pttm) cc_final: 0.5788 (ptpt) REVERT: AO 89 ARG cc_start: 0.7875 (ptt-90) cc_final: 0.7539 (ptp90) REVERT: AO 155 GLN cc_start: 0.8441 (tt0) cc_final: 0.7844 (tm-30) REVERT: AO 171 GLU cc_start: 0.8415 (mp0) cc_final: 0.7986 (mp0) REVERT: AO 202 TRP cc_start: 0.7921 (p90) cc_final: 0.7586 (p-90) REVERT: AO 227 GLU cc_start: 0.6472 (pm20) cc_final: 0.5091 (tt0) REVERT: AQ 13 MET cc_start: 0.8171 (mmm) cc_final: 0.7834 (mmt) REVERT: AQ 20 GLU cc_start: 0.8064 (tp30) cc_final: 0.7858 (tm-30) REVERT: AQ 37 GLU cc_start: 0.7781 (mp0) cc_final: 0.7451 (mm-30) REVERT: AR 81 LYS cc_start: 0.8744 (mttt) cc_final: 0.8185 (mtmt) REVERT: AR 97 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7474 (mt-10) REVERT: AR 113 GLU cc_start: 0.8545 (mt-10) cc_final: 0.8113 (tp30) REVERT: AR 183 LYS cc_start: 0.7331 (OUTLIER) cc_final: 0.7008 (mttm) REVERT: AR 192 MET cc_start: 0.7670 (tpp) cc_final: 0.7307 (mpp) REVERT: AR 200 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7547 (tp30) REVERT: AR 216 ARG cc_start: 0.8517 (mmt-90) cc_final: 0.8121 (mtm110) REVERT: AR 256 ARG cc_start: 0.7669 (mtm180) cc_final: 0.7387 (ttp-170) REVERT: AR 300 LEU cc_start: 0.6760 (OUTLIER) cc_final: 0.6394 (pp) REVERT: AR 304 TYR cc_start: 0.6948 (t80) cc_final: 0.6516 (t80) REVERT: AS 17 ARG cc_start: 0.7806 (ttp80) cc_final: 0.7390 (ptm-80) REVERT: AS 48 ARG cc_start: 0.7760 (mtt180) cc_final: 0.7374 (ttp-110) REVERT: AS 61 GLN cc_start: 0.8381 (tt0) cc_final: 0.7981 (tt0) REVERT: AT 46 LYS cc_start: 0.8225 (mmtt) cc_final: 0.7938 (mttt) REVERT: AT 114 ARG cc_start: 0.8685 (tpp-160) cc_final: 0.8027 (mmm160) REVERT: AT 116 GLU cc_start: 0.8831 (mt-10) cc_final: 0.8103 (tp30) REVERT: AU 36 LYS cc_start: 0.7297 (mttt) cc_final: 0.7050 (mmtm) REVERT: AU 58 GLU cc_start: 0.7654 (tp30) cc_final: 0.7093 (tp30) REVERT: AU 83 HIS cc_start: 0.8639 (t70) cc_final: 0.8327 (m-70) REVERT: AU 94 LYS cc_start: 0.8017 (pttp) cc_final: 0.6951 (mptt) REVERT: AU 184 ARG cc_start: 0.7770 (ttm170) cc_final: 0.7298 (mtt90) REVERT: AV 83 GLU cc_start: 0.5058 (mt-10) cc_final: 0.4825 (mp0) REVERT: AV 140 ASP cc_start: 0.4603 (OUTLIER) cc_final: 0.3873 (m-30) REVERT: AV 148 MET cc_start: 0.4696 (mtp) cc_final: 0.4150 (mmm) REVERT: AV 184 TYR cc_start: 0.6726 (t80) cc_final: 0.6414 (t80) REVERT: AV 188 HIS cc_start: 0.7153 (m90) cc_final: 0.6501 (m90) REVERT: AV 202 ARG cc_start: 0.6805 (mtm110) cc_final: 0.5873 (ptt-90) REVERT: AV 236 LEU cc_start: 0.6130 (mm) cc_final: 0.5863 (mm) REVERT: AV 246 ASN cc_start: 0.6167 (m-40) cc_final: 0.5877 (t0) REVERT: AV 290 LEU cc_start: 0.6714 (mp) cc_final: 0.6474 (tt) REVERT: AV 314 VAL cc_start: 0.5978 (t) cc_final: 0.5664 (t) REVERT: AV 324 GLN cc_start: 0.7074 (tt0) cc_final: 0.6516 (tp40) REVERT: AV 333 ARG cc_start: 0.6464 (mtm180) cc_final: 0.6164 (ttm-80) REVERT: AV 376 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.6414 (pt0) REVERT: AW 166 ASN cc_start: 0.8013 (t0) cc_final: 0.7638 (t0) REVERT: AX 62 GLN cc_start: 0.5139 (OUTLIER) cc_final: 0.4474 (mm-40) REVERT: AX 76 GLU cc_start: 0.7329 (tm-30) cc_final: 0.6934 (pt0) REVERT: AX 79 PHE cc_start: 0.4750 (OUTLIER) cc_final: 0.4119 (p90) REVERT: AX 114 ASN cc_start: 0.6223 (m110) cc_final: 0.5287 (p0) REVERT: AX 147 LYS cc_start: 0.5503 (OUTLIER) cc_final: 0.4998 (ttpp) REVERT: AX 178 PHE cc_start: 0.4642 (p90) cc_final: 0.4060 (m-80) REVERT: AX 227 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7570 (tt0) REVERT: AX 234 ARG cc_start: 0.3690 (mpt180) cc_final: 0.2976 (tmm160) REVERT: AX 321 LYS cc_start: 0.6347 (mttm) cc_final: 0.5559 (tppt) REVERT: AX 326 GLN cc_start: 0.8218 (tt0) cc_final: 0.7586 (mm-40) REVERT: AX 337 LEU cc_start: 0.6806 (tp) cc_final: 0.6560 (mm) REVERT: AX 370 LYS cc_start: 0.7799 (mmmt) cc_final: 0.7317 (ptmm) REVERT: AX 377 LYS cc_start: 0.7026 (mttt) cc_final: 0.6685 (mttt) REVERT: AX 379 GLU cc_start: 0.7866 (mm-30) cc_final: 0.7616 (mm-30) REVERT: AY 303 GLN cc_start: 0.8135 (tt0) cc_final: 0.7486 (mm110) REVERT: AY 329 HIS cc_start: 0.6920 (OUTLIER) cc_final: 0.6347 (t-170) REVERT: AY 332 ILE cc_start: 0.7278 (OUTLIER) cc_final: 0.7044 (tp) REVERT: AY 376 PHE cc_start: 0.6446 (OUTLIER) cc_final: 0.6071 (t80) REVERT: AZ 42 LEU cc_start: 0.6658 (OUTLIER) cc_final: 0.6410 (mp) REVERT: AZ 56 HIS cc_start: 0.5812 (OUTLIER) cc_final: 0.5596 (m-70) REVERT: AZ 60 GLU cc_start: 0.7197 (mm-30) cc_final: 0.6872 (mp0) REVERT: A0 73 LEU cc_start: 0.6474 (OUTLIER) cc_final: 0.5983 (tp) REVERT: A0 91 GLU cc_start: 0.7271 (OUTLIER) cc_final: 0.6784 (pm20) REVERT: A0 132 GLU cc_start: 0.7649 (tm-30) cc_final: 0.7221 (mt-10) REVERT: A1 70 TYR cc_start: 0.6528 (OUTLIER) cc_final: 0.5571 (t80) REVERT: A1 85 VAL cc_start: 0.8446 (t) cc_final: 0.8089 (m) REVERT: A1 87 MET cc_start: 0.5667 (OUTLIER) cc_final: 0.4791 (tpp) REVERT: A1 102 ASN cc_start: 0.7591 (t0) cc_final: 0.7303 (p0) REVERT: A1 120 LYS cc_start: 0.7348 (OUTLIER) cc_final: 0.6964 (mmmt) REVERT: A1 132 GLU cc_start: 0.7227 (mt-10) cc_final: 0.6481 (mm-30) REVERT: A2 7 ARG cc_start: 0.8188 (ttm170) cc_final: 0.7747 (ttp-170) REVERT: A2 24 ASN cc_start: 0.8767 (p0) cc_final: 0.8332 (p0) REVERT: A2 25 LYS cc_start: 0.8449 (mttt) cc_final: 0.8002 (mtpp) REVERT: A2 36 ARG cc_start: 0.7947 (ptt90) cc_final: 0.7432 (tpt90) REVERT: A2 48 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7683 (tt0) REVERT: A2 109 GLN cc_start: 0.7944 (mt0) cc_final: 0.7233 (pt0) REVERT: A3 163 ARG cc_start: 0.7476 (mtt180) cc_final: 0.7054 (tpp80) REVERT: A3 166 GLN cc_start: 0.7268 (tp40) cc_final: 0.6767 (tp40) REVERT: A4 457 TYR cc_start: 0.6795 (t80) cc_final: 0.6213 (t80) REVERT: A4 533 MET cc_start: 0.6005 (mtt) cc_final: 0.5087 (mmm) outliers start: 544 outliers final: 395 residues processed: 2995 average time/residue: 1.1708 time to fit residues: 6083.6066 Evaluate side-chains 3067 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 484 poor density : 2583 time to evaluate : 8.508 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 157 MET Chi-restraints excluded: chain D residue 166 SER Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 231 LYS Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 113 ASP Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain E residue 304 LEU Chi-restraints excluded: chain E residue 331 ASP Chi-restraints excluded: chain E residue 336 ASN Chi-restraints excluded: chain F residue 57 THR Chi-restraints excluded: chain F residue 81 ASP Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 137 ARG Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 176 VAL Chi-restraints excluded: chain F residue 292 ASP Chi-restraints excluded: chain H residue 62 VAL Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 98 VAL Chi-restraints excluded: chain I residue 121 ILE Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 148 VAL Chi-restraints excluded: chain I residue 161 VAL Chi-restraints excluded: chain I residue 177 LEU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 46 ILE Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 86 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain J residue 147 SER Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain K residue 26 GLN Chi-restraints excluded: chain K residue 50 LEU Chi-restraints excluded: chain K residue 67 PHE Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 101 VAL Chi-restraints excluded: chain K residue 130 ASP Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain L residue 33 GLN Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain M residue 59 ARG Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 130 GLN Chi-restraints excluded: chain M residue 135 ASP Chi-restraints excluded: chain M residue 158 LEU Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 170 ASN Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 267 PHE Chi-restraints excluded: chain N residue 59 VAL Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 166 ARG Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 177 ASP Chi-restraints excluded: chain N residue 181 HIS Chi-restraints excluded: chain N residue 201 ASP Chi-restraints excluded: chain O residue 17 ARG Chi-restraints excluded: chain O residue 20 LEU Chi-restraints excluded: chain O residue 26 ILE Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 42 ILE Chi-restraints excluded: chain O residue 53 ARG Chi-restraints excluded: chain O residue 130 LEU Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 140 SER Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain P residue 90 GLU Chi-restraints excluded: chain P residue 97 ASN Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain P residue 162 SER Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 220 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 16 ASP Chi-restraints excluded: chain S residue 64 VAL Chi-restraints excluded: chain S residue 84 ASN Chi-restraints excluded: chain S residue 116 ILE Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 153 LEU Chi-restraints excluded: chain T residue 48 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 146 THR Chi-restraints excluded: chain T residue 152 CYS Chi-restraints excluded: chain T residue 163 ARG Chi-restraints excluded: chain T residue 168 GLU Chi-restraints excluded: chain T residue 211 THR Chi-restraints excluded: chain U residue 44 ILE Chi-restraints excluded: chain U residue 50 ARG Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 98 ILE Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 117 HIS Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 191 LEU Chi-restraints excluded: chain W residue 53 ILE Chi-restraints excluded: chain W residue 128 LYS Chi-restraints excluded: chain X residue 64 ASP Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 GLU Chi-restraints excluded: chain X residue 142 ASP Chi-restraints excluded: chain X residue 155 SER Chi-restraints excluded: chain X residue 196 ILE Chi-restraints excluded: chain Y residue 98 LEU Chi-restraints excluded: chain Y residue 172 ILE Chi-restraints excluded: chain Y residue 190 LEU Chi-restraints excluded: chain Z residue 38 ARG Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 99 VAL Chi-restraints excluded: chain Z residue 103 ILE Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain 0 residue 85 ARG Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 122 LEU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 1 residue 16 ILE Chi-restraints excluded: chain 1 residue 38 ARG Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 2 residue 52 GLU Chi-restraints excluded: chain 3 residue 94 LEU Chi-restraints excluded: chain 3 residue 98 SER Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 148 VAL Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 3 residue 185 ASN Chi-restraints excluded: chain 4 residue 71 VAL Chi-restraints excluded: chain 4 residue 81 LEU Chi-restraints excluded: chain 4 residue 85 ARG Chi-restraints excluded: chain 5 residue 35 VAL Chi-restraints excluded: chain 5 residue 94 HIS Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 5 residue 137 LEU Chi-restraints excluded: chain 5 residue 157 VAL Chi-restraints excluded: chain 5 residue 165 GLN Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 180 ILE Chi-restraints excluded: chain 5 residue 208 THR Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 225 SER Chi-restraints excluded: chain 5 residue 262 ILE Chi-restraints excluded: chain 5 residue 268 CYS Chi-restraints excluded: chain 5 residue 293 LEU Chi-restraints excluded: chain 5 residue 294 LEU Chi-restraints excluded: chain 5 residue 308 GLN Chi-restraints excluded: chain 5 residue 344 SER Chi-restraints excluded: chain 5 residue 361 THR Chi-restraints excluded: chain 5 residue 371 LYS Chi-restraints excluded: chain 5 residue 372 ASN Chi-restraints excluded: chain 5 residue 383 TYR Chi-restraints excluded: chain 5 residue 391 VAL Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 226 LEU Chi-restraints excluded: chain 6 residue 265 ILE Chi-restraints excluded: chain 6 residue 280 ASP Chi-restraints excluded: chain 6 residue 298 PHE Chi-restraints excluded: chain 6 residue 302 ASP Chi-restraints excluded: chain 6 residue 316 LEU Chi-restraints excluded: chain 6 residue 372 SER Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 67 VAL Chi-restraints excluded: chain 7 residue 70 VAL Chi-restraints excluded: chain 7 residue 73 THR Chi-restraints excluded: chain 7 residue 103 SER Chi-restraints excluded: chain 7 residue 125 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 7 residue 182 ASP Chi-restraints excluded: chain 7 residue 219 LEU Chi-restraints excluded: chain 7 residue 259 ASP Chi-restraints excluded: chain 8 residue 147 LEU Chi-restraints excluded: chain 9 residue 84 THR Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain a residue 118 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 78 GLU Chi-restraints excluded: chain b residue 112 VAL Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 65 ASN Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 85 LEU Chi-restraints excluded: chain c residue 119 LEU Chi-restraints excluded: chain c residue 153 ILE Chi-restraints excluded: chain c residue 203 LEU Chi-restraints excluded: chain c residue 235 ILE Chi-restraints excluded: chain c residue 249 ASN Chi-restraints excluded: chain c residue 261 SER Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 307 PHE Chi-restraints excluded: chain d residue 125 ILE Chi-restraints excluded: chain d residue 128 TYR Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 192 SER Chi-restraints excluded: chain d residue 218 THR Chi-restraints excluded: chain d residue 241 ASP Chi-restraints excluded: chain d residue 276 ILE Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain e residue 84 TYR Chi-restraints excluded: chain e residue 139 GLU Chi-restraints excluded: chain e residue 173 LEU Chi-restraints excluded: chain e residue 238 LEU Chi-restraints excluded: chain e residue 243 PHE Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 188 GLU Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain g residue 116 ASP Chi-restraints excluded: chain g residue 132 LEU Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 123 VAL Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 43 VAL Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 81 ARG Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 53 ASP Chi-restraints excluded: chain j residue 61 LYS Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 27 VAL Chi-restraints excluded: chain k residue 30 THR Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain o residue 12 ILE Chi-restraints excluded: chain o residue 50 SER Chi-restraints excluded: chain o residue 101 TRP Chi-restraints excluded: chain p residue 59 TRP Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 130 LEU Chi-restraints excluded: chain p residue 135 LEU Chi-restraints excluded: chain p residue 157 MET Chi-restraints excluded: chain p residue 186 GLU Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 47 THR Chi-restraints excluded: chain q residue 84 GLU Chi-restraints excluded: chain q residue 98 THR Chi-restraints excluded: chain q residue 102 SER Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 104 ILE Chi-restraints excluded: chain r residue 118 CYS Chi-restraints excluded: chain s residue 92 MET Chi-restraints excluded: chain s residue 171 VAL Chi-restraints excluded: chain s residue 200 LEU Chi-restraints excluded: chain s residue 204 CYS Chi-restraints excluded: chain s residue 243 ILE Chi-restraints excluded: chain s residue 284 VAL Chi-restraints excluded: chain s residue 293 CYS Chi-restraints excluded: chain s residue 306 LEU Chi-restraints excluded: chain s residue 316 CYS Chi-restraints excluded: chain s residue 323 VAL Chi-restraints excluded: chain s residue 336 THR Chi-restraints excluded: chain s residue 373 GLN Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 407 ASP Chi-restraints excluded: chain s residue 409 ASP Chi-restraints excluded: chain s residue 416 ASP Chi-restraints excluded: chain s residue 418 LEU Chi-restraints excluded: chain AB residue 109 SER Chi-restraints excluded: chain AB residue 110 ARG Chi-restraints excluded: chain AB residue 158 MET Chi-restraints excluded: chain AB residue 207 VAL Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AB residue 240 ASP Chi-restraints excluded: chain AB residue 246 VAL Chi-restraints excluded: chain AC residue 37 ASN Chi-restraints excluded: chain AC residue 80 ASP Chi-restraints excluded: chain AC residue 138 TYR Chi-restraints excluded: chain AC residue 144 SER Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AC residue 158 VAL Chi-restraints excluded: chain AC residue 163 VAL Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 156 THR Chi-restraints excluded: chain AD residue 161 SER Chi-restraints excluded: chain AD residue 202 SER Chi-restraints excluded: chain AD residue 217 ASP Chi-restraints excluded: chain AD residue 220 THR Chi-restraints excluded: chain AD residue 257 SER Chi-restraints excluded: chain AD residue 258 ILE Chi-restraints excluded: chain AD residue 284 ARG Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 336 VAL Chi-restraints excluded: chain AD residue 398 GLU Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 44 GLU Chi-restraints excluded: chain AE residue 119 SER Chi-restraints excluded: chain AF residue 35 SER Chi-restraints excluded: chain AF residue 43 ASP Chi-restraints excluded: chain AF residue 92 SER Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 226 LEU Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 118 GLU Chi-restraints excluded: chain AG residue 172 LEU Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 329 THR Chi-restraints excluded: chain AG residue 392 THR Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 106 ILE Chi-restraints excluded: chain AH residue 119 THR Chi-restraints excluded: chain AH residue 145 LEU Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 149 THR Chi-restraints excluded: chain AH residue 160 ILE Chi-restraints excluded: chain AI residue 62 ILE Chi-restraints excluded: chain AI residue 69 GLU Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 149 VAL Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AJ residue 43 LYS Chi-restraints excluded: chain AJ residue 117 ASP Chi-restraints excluded: chain AJ residue 126 VAL Chi-restraints excluded: chain AL residue 75 ASP Chi-restraints excluded: chain AL residue 123 ARG Chi-restraints excluded: chain AL residue 132 LEU Chi-restraints excluded: chain AL residue 181 ILE Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AL residue 222 LYS Chi-restraints excluded: chain AM residue 21 LEU Chi-restraints excluded: chain AM residue 34 ILE Chi-restraints excluded: chain AM residue 53 SER Chi-restraints excluded: chain AM residue 65 LEU Chi-restraints excluded: chain AM residue 69 ASN Chi-restraints excluded: chain AN residue 6 SER Chi-restraints excluded: chain AN residue 8 VAL Chi-restraints excluded: chain AN residue 22 MET Chi-restraints excluded: chain AN residue 28 VAL Chi-restraints excluded: chain AN residue 40 LEU Chi-restraints excluded: chain AN residue 77 VAL Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AN residue 81 LEU Chi-restraints excluded: chain AO residue 80 ASN Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 95 ILE Chi-restraints excluded: chain AO residue 103 ASN Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 115 VAL Chi-restraints excluded: chain AO residue 131 THR Chi-restraints excluded: chain AP residue 65 CYS Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AP residue 138 ILE Chi-restraints excluded: chain AR residue 83 THR Chi-restraints excluded: chain AR residue 97 GLU Chi-restraints excluded: chain AR residue 136 VAL Chi-restraints excluded: chain AR residue 165 ILE Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 225 VAL Chi-restraints excluded: chain AR residue 230 LEU Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 267 TYR Chi-restraints excluded: chain AR residue 295 ASP Chi-restraints excluded: chain AR residue 300 LEU Chi-restraints excluded: chain AR residue 307 LEU Chi-restraints excluded: chain AS residue 7 GLU Chi-restraints excluded: chain AS residue 14 SER Chi-restraints excluded: chain AS residue 66 HIS Chi-restraints excluded: chain AT residue 21 VAL Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 87 LEU Chi-restraints excluded: chain AT residue 88 VAL Chi-restraints excluded: chain AT residue 117 GLU Chi-restraints excluded: chain AU residue 32 ASP Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 138 GLU Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AU residue 168 ILE Chi-restraints excluded: chain AV residue 72 ILE Chi-restraints excluded: chain AV residue 75 LEU Chi-restraints excluded: chain AV residue 77 ASP Chi-restraints excluded: chain AV residue 110 HIS Chi-restraints excluded: chain AV residue 123 ASP Chi-restraints excluded: chain AV residue 140 ASP Chi-restraints excluded: chain AV residue 179 GLN Chi-restraints excluded: chain AV residue 209 LEU Chi-restraints excluded: chain AV residue 322 THR Chi-restraints excluded: chain AV residue 376 GLU Chi-restraints excluded: chain AW residue 92 MET Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 144 LEU Chi-restraints excluded: chain AW residue 168 VAL Chi-restraints excluded: chain AX residue 62 GLN Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 79 PHE Chi-restraints excluded: chain AX residue 122 ILE Chi-restraints excluded: chain AX residue 147 LYS Chi-restraints excluded: chain AX residue 182 LEU Chi-restraints excluded: chain AX residue 260 VAL Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 285 GLU Chi-restraints excluded: chain AX residue 287 LEU Chi-restraints excluded: chain AX residue 302 HIS Chi-restraints excluded: chain AX residue 341 ILE Chi-restraints excluded: chain AX residue 381 LEU Chi-restraints excluded: chain AY residue 329 HIS Chi-restraints excluded: chain AY residue 331 HIS Chi-restraints excluded: chain AY residue 332 ILE Chi-restraints excluded: chain AY residue 366 VAL Chi-restraints excluded: chain AY residue 376 PHE Chi-restraints excluded: chain AZ residue 42 LEU Chi-restraints excluded: chain AZ residue 56 HIS Chi-restraints excluded: chain AZ residue 57 THR Chi-restraints excluded: chain AZ residue 68 LEU Chi-restraints excluded: chain AZ residue 72 ARG Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 30 ASP Chi-restraints excluded: chain A0 residue 40 THR Chi-restraints excluded: chain A0 residue 73 LEU Chi-restraints excluded: chain A0 residue 91 GLU Chi-restraints excluded: chain A0 residue 169 LEU Chi-restraints excluded: chain A0 residue 198 MET Chi-restraints excluded: chain A1 residue 64 GLN Chi-restraints excluded: chain A1 residue 70 TYR Chi-restraints excluded: chain A1 residue 87 MET Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 120 LYS Chi-restraints excluded: chain A1 residue 133 TRP Chi-restraints excluded: chain A1 residue 147 PHE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 199 CYS Chi-restraints excluded: chain A1 residue 209 THR Chi-restraints excluded: chain A1 residue 229 LEU Chi-restraints excluded: chain A1 residue 255 ASN Chi-restraints excluded: chain A1 residue 322 VAL Chi-restraints excluded: chain A2 residue 47 THR Chi-restraints excluded: chain A2 residue 55 CYS Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 61 PHE Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 128 LYS Chi-restraints excluded: chain A3 residue 179 LYS Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 70 VAL Chi-restraints excluded: chain A4 residue 78 VAL Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A4 residue 105 SER Chi-restraints excluded: chain A4 residue 369 LEU Chi-restraints excluded: chain A4 residue 414 LYS Chi-restraints excluded: chain A4 residue 420 MET Chi-restraints excluded: chain A4 residue 436 HIS Chi-restraints excluded: chain A4 residue 472 ASP Chi-restraints excluded: chain A4 residue 475 LEU Chi-restraints excluded: chain A4 residue 478 TYR Chi-restraints excluded: chain A4 residue 500 LEU Chi-restraints excluded: chain A4 residue 508 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 1317 optimal weight: 0.6980 chunk 868 optimal weight: 0.8980 chunk 1398 optimal weight: 1.9990 chunk 853 optimal weight: 2.9990 chunk 663 optimal weight: 0.9990 chunk 971 optimal weight: 20.0000 chunk 1466 optimal weight: 1.9990 chunk 1349 optimal weight: 5.9990 chunk 1167 optimal weight: 7.9990 chunk 121 optimal weight: 10.0000 chunk 902 optimal weight: 0.9980 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 249 ASN E 184 ASN ** F 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 116 HIS ** K 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 GLN L 64 ASN M 170 ASN ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 84 ASN ** S 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 196 ASN V 35 ASN V 119 GLN Y 225 ASN ** 5 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 206 ASN ** 5 289 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 174 HIS 7 298 GLN 9 134 ASN ** b 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 207 ASN ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 65 HIS ** p 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 298 GLN ** s 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 196 ASN ** AE 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AG 171 ASN ** AG 318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 80 ASN ** AR 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AT 51 ASN ** AV 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 164 ASN ** AX 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 56 HIS ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 455 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7481 moved from start: 0.5412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 166840 Z= 0.176 Angle : 0.640 14.649 237152 Z= 0.317 Chirality : 0.038 0.279 28018 Planarity : 0.005 0.083 21290 Dihedral : 21.356 179.874 51405 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 11.83 Ramachandran Plot: Outliers : 0.54 % Allowed : 6.33 % Favored : 93.13 % Rotamer: Outliers : 4.54 % Allowed : 24.83 % Favored : 70.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.17 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.08), residues: 12628 helix: 2.21 (0.07), residues: 4936 sheet: -0.82 (0.13), residues: 1484 loop : -1.32 (0.08), residues: 6208 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.001 TRPAV 198 HIS 0.015 0.001 HISAF 207 PHE 0.039 0.001 PHE k 33 TYR 0.049 0.001 TYRAR 219 ARG 0.014 0.000 ARG 6 141 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25256 Ramachandran restraints generated. 12628 Oldfield, 0 Emsley, 12628 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3180 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 515 poor density : 2665 time to evaluate : 8.578 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: D 68 SER cc_start: 0.8700 (t) cc_final: 0.8257 (p) REVERT: D 101 LYS cc_start: 0.8320 (mttt) cc_final: 0.7917 (mtmt) REVERT: D 106 MET cc_start: 0.8640 (mtp) cc_final: 0.8394 (mtm) REVERT: D 115 GLU cc_start: 0.8730 (mp0) cc_final: 0.8354 (mp0) REVERT: D 128 GLN cc_start: 0.8034 (tt0) cc_final: 0.7708 (tt0) REVERT: D 157 MET cc_start: 0.8944 (OUTLIER) cc_final: 0.8730 (mtm) REVERT: D 248 SER cc_start: 0.8497 (t) cc_final: 0.8193 (p) REVERT: D 274 ARG cc_start: 0.7891 (OUTLIER) cc_final: 0.7191 (ttm-80) REVERT: E 50 ASP cc_start: 0.7276 (t0) cc_final: 0.7032 (t0) REVERT: E 84 PRO cc_start: 0.8792 (Cg_endo) cc_final: 0.8570 (Cg_exo) REVERT: E 141 LYS cc_start: 0.7223 (tttt) cc_final: 0.6875 (tppt) REVERT: E 167 GLU cc_start: 0.8476 (tp30) cc_final: 0.8212 (tm-30) REVERT: E 279 LYS cc_start: 0.7557 (tttt) cc_final: 0.6834 (tptt) REVERT: E 288 SER cc_start: 0.8970 (m) cc_final: 0.8551 (p) REVERT: E 293 LYS cc_start: 0.7751 (mttt) cc_final: 0.7531 (mtpt) REVERT: E 331 ASP cc_start: 0.8757 (OUTLIER) cc_final: 0.8162 (p0) REVERT: F 60 ARG cc_start: 0.8158 (mpp80) cc_final: 0.7908 (mtm180) REVERT: F 63 GLN cc_start: 0.9016 (mt0) cc_final: 0.8390 (mm-40) REVERT: F 72 PHE cc_start: 0.6872 (t80) cc_final: 0.6645 (t80) REVERT: F 73 GLU cc_start: 0.7494 (tm-30) cc_final: 0.7078 (tm-30) REVERT: F 75 GLU cc_start: 0.8081 (mt-10) cc_final: 0.7687 (mt-10) REVERT: F 81 ASP cc_start: 0.7421 (OUTLIER) cc_final: 0.7097 (p0) REVERT: F 108 ARG cc_start: 0.8589 (OUTLIER) cc_final: 0.8109 (tmm-80) REVERT: F 137 ARG cc_start: 0.8277 (OUTLIER) cc_final: 0.7581 (ptp-170) REVERT: F 194 GLU cc_start: 0.7311 (mm-30) cc_final: 0.7029 (mm-30) REVERT: F 208 HIS cc_start: 0.8452 (t-90) cc_final: 0.7905 (t-170) REVERT: H 70 LYS cc_start: 0.8241 (mttt) cc_final: 0.7341 (ttpt) REVERT: H 84 GLU cc_start: 0.7738 (tt0) cc_final: 0.7291 (tp30) REVERT: H 89 ARG cc_start: 0.7532 (ttt180) cc_final: 0.6707 (ttp-110) REVERT: I 48 MET cc_start: 0.7992 (mmt) cc_final: 0.7546 (mmm) REVERT: I 81 LEU cc_start: 0.7188 (tm) cc_final: 0.6812 (pp) REVERT: I 140 TYR cc_start: 0.5034 (m-10) cc_final: 0.4748 (m-80) REVERT: I 152 MET cc_start: 0.6637 (ptm) cc_final: 0.6251 (ptt) REVERT: I 161 VAL cc_start: 0.7814 (t) cc_final: 0.7483 (p) REVERT: I 162 LYS cc_start: 0.5527 (mmtm) cc_final: 0.3645 (tptp) REVERT: I 168 LEU cc_start: 0.7636 (mp) cc_final: 0.7124 (mt) REVERT: J 51 LYS cc_start: 0.7783 (tptt) cc_final: 0.7030 (tppp) REVERT: J 112 VAL cc_start: 0.7672 (t) cc_final: 0.7347 (p) REVERT: K 26 GLN cc_start: 0.7675 (OUTLIER) cc_final: 0.6682 (mt0) REVERT: K 34 MET cc_start: 0.8009 (mtm) cc_final: 0.7774 (ptp) REVERT: K 52 ASP cc_start: 0.8346 (t0) cc_final: 0.8010 (t0) REVERT: K 88 ARG cc_start: 0.8198 (mtt90) cc_final: 0.7688 (mmp80) REVERT: K 131 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8178 (mm-30) REVERT: K 135 GLU cc_start: 0.8105 (tp30) cc_final: 0.7680 (tp30) REVERT: K 176 TYR cc_start: 0.7222 (t80) cc_final: 0.6938 (t80) REVERT: L 58 ILE cc_start: 0.8592 (mt) cc_final: 0.8302 (mp) REVERT: L 78 LYS cc_start: 0.8461 (mtmt) cc_final: 0.8081 (mttt) REVERT: L 113 ASN cc_start: 0.8512 (t0) cc_final: 0.7980 (m-40) REVERT: L 134 TYR cc_start: 0.8328 (m-80) cc_final: 0.7985 (m-80) REVERT: M 23 SER cc_start: 0.8436 (p) cc_final: 0.8133 (t) REVERT: M 30 ASN cc_start: 0.8014 (t0) cc_final: 0.7716 (t0) REVERT: M 117 ASP cc_start: 0.7085 (t0) cc_final: 0.6575 (t0) REVERT: M 146 ASP cc_start: 0.8461 (OUTLIER) cc_final: 0.8101 (m-30) REVERT: M 151 LYS cc_start: 0.8877 (tttt) cc_final: 0.7753 (mmtt) REVERT: M 162 LEU cc_start: 0.7124 (OUTLIER) cc_final: 0.6899 (tt) REVERT: M 261 ASP cc_start: 0.8677 (OUTLIER) cc_final: 0.8458 (p0) REVERT: N 65 GLU cc_start: 0.8424 (mt-10) cc_final: 0.8067 (mt-10) REVERT: N 114 ASP cc_start: 0.7772 (OUTLIER) cc_final: 0.7388 (t0) REVERT: N 166 ARG cc_start: 0.6620 (OUTLIER) cc_final: 0.5452 (mmt90) REVERT: N 170 GLU cc_start: 0.8613 (mt-10) cc_final: 0.8411 (mp0) REVERT: N 173 GLN cc_start: 0.7944 (tp40) cc_final: 0.7262 (tp40) REVERT: N 201 ASP cc_start: 0.7899 (OUTLIER) cc_final: 0.7695 (m-30) REVERT: N 208 ASN cc_start: 0.7114 (m-40) cc_final: 0.6768 (m-40) REVERT: N 223 MET cc_start: 0.8871 (mmm) cc_final: 0.7511 (mmm) REVERT: O 17 ARG cc_start: 0.7832 (OUTLIER) cc_final: 0.7191 (mtt180) REVERT: O 18 MET cc_start: 0.8343 (mmp) cc_final: 0.7943 (mmm) REVERT: O 137 ARG cc_start: 0.8044 (mmm160) cc_final: 0.7802 (mmp80) REVERT: O 139 ASP cc_start: 0.8728 (OUTLIER) cc_final: 0.7982 (m-30) REVERT: P 79 ARG cc_start: 0.8263 (OUTLIER) cc_final: 0.7758 (ptm160) REVERT: P 137 GLU cc_start: 0.7248 (mt-10) cc_final: 0.7026 (mt-10) REVERT: P 141 ASN cc_start: 0.8815 (OUTLIER) cc_final: 0.8313 (m-40) REVERT: P 157 MET cc_start: 0.8023 (mmt) cc_final: 0.7726 (mmp) REVERT: Q 91 LYS cc_start: 0.7556 (OUTLIER) cc_final: 0.7276 (tptm) REVERT: Q 111 PHE cc_start: 0.9099 (p90) cc_final: 0.8701 (p90) REVERT: Q 161 GLU cc_start: 0.7827 (mt-10) cc_final: 0.7542 (mt-10) REVERT: Q 180 GLU cc_start: 0.7765 (mt-10) cc_final: 0.6993 (mm-30) REVERT: Q 196 GLU cc_start: 0.8893 (mt-10) cc_final: 0.8626 (pt0) REVERT: Q 253 GLN cc_start: 0.8175 (mm-40) cc_final: 0.7857 (mt0) REVERT: Q 266 GLU cc_start: 0.8475 (tt0) cc_final: 0.8025 (tm-30) REVERT: Q 268 ASP cc_start: 0.8099 (t0) cc_final: 0.7814 (t0) REVERT: R 40 ARG cc_start: 0.8086 (ttm-80) cc_final: 0.7748 (ttm-80) REVERT: R 64 MET cc_start: 0.8002 (tpp) cc_final: 0.7728 (tpp) REVERT: R 109 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7723 (mt-10) REVERT: R 139 GLU cc_start: 0.7897 (tt0) cc_final: 0.7494 (tt0) REVERT: R 144 ARG cc_start: 0.7815 (mtm180) cc_final: 0.7223 (mtt180) REVERT: S 144 LEU cc_start: 0.8510 (pt) cc_final: 0.8192 (pp) REVERT: S 162 GLU cc_start: 0.7823 (pt0) cc_final: 0.7513 (pt0) REVERT: T 53 LYS cc_start: 0.7983 (mtpt) cc_final: 0.7757 (mtpp) REVERT: T 63 LEU cc_start: 0.6248 (mp) cc_final: 0.5589 (tt) REVERT: T 133 ASN cc_start: 0.8164 (t0) cc_final: 0.7777 (t0) REVERT: T 163 ARG cc_start: 0.6060 (OUTLIER) cc_final: 0.5534 (mtt180) REVERT: T 180 GLU cc_start: 0.8592 (tt0) cc_final: 0.8168 (tt0) REVERT: U 48 MET cc_start: 0.8716 (ttm) cc_final: 0.8425 (ttm) REVERT: U 83 ARG cc_start: 0.8490 (mtt-85) cc_final: 0.7666 (mtm180) REVERT: V 33 ARG cc_start: 0.7461 (ttt180) cc_final: 0.6736 (tmt-80) REVERT: V 57 PHE cc_start: 0.6828 (m-80) cc_final: 0.6472 (m-80) REVERT: V 95 TYR cc_start: 0.8091 (m-80) cc_final: 0.6723 (m-80) REVERT: V 108 MET cc_start: 0.8236 (OUTLIER) cc_final: 0.6399 (tmt) REVERT: V 119 GLN cc_start: 0.7270 (tt0) cc_final: 0.7003 (tt0) REVERT: V 128 ARG cc_start: 0.6040 (mmm-85) cc_final: 0.5438 (tmm-80) REVERT: V 204 ILE cc_start: 0.7847 (mt) cc_final: 0.7628 (tp) REVERT: V 211 LYS cc_start: 0.8596 (tptt) cc_final: 0.7864 (mttp) REVERT: W 109 ARG cc_start: 0.8069 (mtt180) cc_final: 0.7027 (ptt180) REVERT: W 128 LYS cc_start: 0.8013 (OUTLIER) cc_final: 0.7655 (mmtt) REVERT: W 143 LYS cc_start: 0.8625 (mttt) cc_final: 0.8358 (mttm) REVERT: W 147 MET cc_start: 0.7809 (tpp) cc_final: 0.7395 (tpt) REVERT: X 76 GLN cc_start: 0.8957 (mm110) cc_final: 0.8694 (mm-40) REVERT: X 83 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7357 (pm20) REVERT: X 152 ASP cc_start: 0.8379 (t0) cc_final: 0.7577 (m-30) REVERT: X 173 ASP cc_start: 0.7926 (m-30) cc_final: 0.7648 (m-30) REVERT: X 222 ASP cc_start: 0.8435 (t0) cc_final: 0.7512 (p0) REVERT: Y 70 ASP cc_start: 0.8107 (t0) cc_final: 0.7794 (t0) REVERT: Y 115 LEU cc_start: 0.8227 (tp) cc_final: 0.7865 (tp) REVERT: Y 192 LYS cc_start: 0.8541 (tttt) cc_final: 0.8136 (ttpt) REVERT: Y 224 GLU cc_start: 0.8058 (mt-10) cc_final: 0.7551 (pt0) REVERT: Z 139 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8542 (tt) REVERT: Z 146 VAL cc_start: 0.8542 (p) cc_final: 0.8309 (m) REVERT: 0 85 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.7112 (mtt90) REVERT: 0 102 LYS cc_start: 0.8304 (mttt) cc_final: 0.7952 (mmmm) REVERT: 0 168 GLN cc_start: 0.6538 (tm-30) cc_final: 0.5495 (pp30) REVERT: 0 176 GLU cc_start: 0.8416 (mp0) cc_final: 0.7884 (tm-30) REVERT: 0 178 ASP cc_start: 0.7125 (t0) cc_final: 0.6695 (t0) REVERT: 1 37 LEU cc_start: 0.8938 (mt) cc_final: 0.8598 (tt) REVERT: 1 58 GLU cc_start: 0.7824 (tt0) cc_final: 0.7525 (tt0) REVERT: 1 60 LYS cc_start: 0.8538 (mttt) cc_final: 0.8186 (tttt) REVERT: 2 52 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7602 (mp0) REVERT: 3 101 LYS cc_start: 0.8385 (mmmt) cc_final: 0.7746 (mttp) REVERT: 3 159 ASP cc_start: 0.8191 (m-30) cc_final: 0.7804 (m-30) REVERT: 3 170 ASN cc_start: 0.8273 (m-40) cc_final: 0.7829 (m-40) REVERT: 3 185 ASN cc_start: 0.8673 (OUTLIER) cc_final: 0.8010 (t0) REVERT: 4 85 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.7699 (mpt-90) REVERT: 4 95 HIS cc_start: 0.8028 (m-70) cc_final: 0.7702 (m-70) REVERT: 5 83 LYS cc_start: 0.6701 (ptpp) cc_final: 0.5940 (ttmt) REVERT: 5 112 ARG cc_start: 0.8388 (OUTLIER) cc_final: 0.8121 (tpp80) REVERT: 5 172 LYS cc_start: 0.7465 (mtpt) cc_final: 0.7264 (mmtt) REVERT: 5 182 ASP cc_start: 0.7569 (m-30) cc_final: 0.7307 (m-30) REVERT: 5 186 GLN cc_start: 0.6810 (tt0) cc_final: 0.6451 (tm-30) REVERT: 5 233 LYS cc_start: 0.7029 (mttp) cc_final: 0.6762 (mtpp) REVERT: 5 250 ASN cc_start: 0.6610 (p0) cc_final: 0.6343 (p0) REVERT: 5 276 ASP cc_start: 0.7630 (m-30) cc_final: 0.7357 (m-30) REVERT: 5 308 GLN cc_start: 0.8428 (OUTLIER) cc_final: 0.7588 (mt0) REVERT: 5 329 TYR cc_start: 0.7795 (m-80) cc_final: 0.7156 (m-80) REVERT: 5 331 ASN cc_start: 0.7830 (p0) cc_final: 0.7242 (t0) REVERT: 5 334 LYS cc_start: 0.6459 (pttm) cc_final: 0.5604 (ptpp) REVERT: 5 377 ASP cc_start: 0.8114 (m-30) cc_final: 0.7799 (m-30) REVERT: 6 28 ARG cc_start: 0.7811 (tpp-160) cc_final: 0.7470 (ttp-170) REVERT: 6 59 ARG cc_start: 0.8310 (mmm-85) cc_final: 0.7829 (mtm-85) REVERT: 6 66 GLN cc_start: 0.7395 (mm-40) cc_final: 0.6735 (mt0) REVERT: 6 136 ARG cc_start: 0.8059 (mtp-110) cc_final: 0.7418 (mmm-85) REVERT: 6 191 ASN cc_start: 0.7816 (t0) cc_final: 0.7276 (t0) REVERT: 6 203 GLU cc_start: 0.7588 (mt-10) cc_final: 0.7280 (mm-30) REVERT: 6 252 CYS cc_start: 0.8023 (m) cc_final: 0.7027 (m) REVERT: 6 273 PHE cc_start: 0.7424 (m-10) cc_final: 0.7145 (m-10) REVERT: 7 51 GLU cc_start: 0.7958 (tp30) cc_final: 0.7706 (tp30) REVERT: 7 61 ARG cc_start: 0.7253 (mmp80) cc_final: 0.6296 (ptp90) REVERT: 7 63 GLU cc_start: 0.8355 (tt0) cc_final: 0.7811 (mt-10) REVERT: 7 80 VAL cc_start: 0.8402 (t) cc_final: 0.8142 (m) REVERT: 7 99 TYR cc_start: 0.8178 (m-80) cc_final: 0.6699 (m-80) REVERT: 7 115 MET cc_start: 0.8616 (mmm) cc_final: 0.8375 (mmt) REVERT: 7 133 CYS cc_start: 0.7999 (m) cc_final: 0.6713 (t) REVERT: 7 166 LEU cc_start: 0.8421 (mt) cc_final: 0.7861 (mt) REVERT: 7 176 SER cc_start: 0.9082 (t) cc_final: 0.8818 (p) REVERT: 7 180 CYS cc_start: 0.8125 (m) cc_final: 0.7847 (m) REVERT: 7 200 ARG cc_start: 0.7821 (mtm-85) cc_final: 0.7535 (mtm-85) REVERT: 7 241 GLU cc_start: 0.6898 (mt-10) cc_final: 0.6584 (mt-10) REVERT: 7 243 LYS cc_start: 0.8450 (mmtt) cc_final: 0.8187 (mtmt) REVERT: 8 148 GLU cc_start: 0.6714 (tp30) cc_final: 0.6210 (pt0) REVERT: 8 172 GLU cc_start: 0.7089 (mt-10) cc_final: 0.6531 (tp30) REVERT: 9 46 SER cc_start: 0.8968 (t) cc_final: 0.8643 (p) REVERT: 9 76 TYR cc_start: 0.8774 (m-80) cc_final: 0.8417 (m-80) REVERT: 9 129 GLN cc_start: 0.8282 (mt0) cc_final: 0.8069 (mp10) REVERT: 9 134 ASN cc_start: 0.8289 (m-40) cc_final: 0.7601 (m110) REVERT: a 54 ASP cc_start: 0.7867 (p0) cc_final: 0.7450 (p0) REVERT: a 113 SER cc_start: 0.8337 (m) cc_final: 0.7963 (m) REVERT: a 134 LYS cc_start: 0.7220 (ttmt) cc_final: 0.6909 (tttm) REVERT: b 50 GLU cc_start: 0.8178 (mm-30) cc_final: 0.7914 (mm-30) REVERT: b 85 ARG cc_start: 0.8167 (ttm110) cc_final: 0.7488 (mtp180) REVERT: b 141 ARG cc_start: 0.8013 (ttm-80) cc_final: 0.7541 (ttm110) REVERT: c 44 GLU cc_start: 0.7090 (OUTLIER) cc_final: 0.6609 (tt0) REVERT: c 65 ASN cc_start: 0.7347 (OUTLIER) cc_final: 0.6466 (p0) REVERT: c 99 LYS cc_start: 0.8291 (mttt) cc_final: 0.8072 (tttt) REVERT: c 119 LEU cc_start: 0.7100 (OUTLIER) cc_final: 0.6724 (mp) REVERT: c 154 LYS cc_start: 0.8440 (mttt) cc_final: 0.7835 (tppt) REVERT: c 158 ASP cc_start: 0.8270 (m-30) cc_final: 0.7795 (t0) REVERT: c 203 LEU cc_start: 0.8109 (OUTLIER) cc_final: 0.7824 (tt) REVERT: c 227 GLU cc_start: 0.8415 (OUTLIER) cc_final: 0.8063 (pm20) REVERT: c 233 LYS cc_start: 0.7438 (pttt) cc_final: 0.7201 (mtmm) REVERT: c 278 LYS cc_start: 0.8624 (mttt) cc_final: 0.8146 (mptt) REVERT: d 172 MET cc_start: 0.7052 (ptm) cc_final: 0.6368 (mtt) REVERT: d 190 GLU cc_start: 0.6865 (mt-10) cc_final: 0.6100 (tt0) REVERT: d 241 ASP cc_start: 0.5152 (OUTLIER) cc_final: 0.4553 (p0) REVERT: e 68 GLU cc_start: 0.8718 (tp30) cc_final: 0.7958 (mt-10) REVERT: e 84 TYR cc_start: 0.5534 (OUTLIER) cc_final: 0.5275 (p90) REVERT: e 126 GLN cc_start: 0.6926 (pt0) cc_final: 0.6533 (pp30) REVERT: e 139 GLU cc_start: 0.4046 (OUTLIER) cc_final: 0.2658 (tm-30) REVERT: e 173 LEU cc_start: 0.6532 (OUTLIER) cc_final: 0.6328 (tt) REVERT: e 185 ARG cc_start: 0.6422 (mmm-85) cc_final: 0.5859 (mmm-85) REVERT: e 201 GLU cc_start: 0.6260 (mp0) cc_final: 0.6007 (mp0) REVERT: e 243 PHE cc_start: 0.3598 (OUTLIER) cc_final: 0.3148 (m-80) REVERT: e 275 PHE cc_start: 0.7145 (p90) cc_final: 0.6834 (p90) REVERT: f 58 LYS cc_start: 0.7721 (mttt) cc_final: 0.7384 (mtmm) REVERT: f 104 GLU cc_start: 0.7552 (mt-10) cc_final: 0.6414 (tm-30) REVERT: f 144 MET cc_start: 0.1628 (pmm) cc_final: 0.1245 (pmm) REVERT: f 170 PHE cc_start: 0.7671 (t80) cc_final: 0.7283 (t80) REVERT: f 188 GLU cc_start: 0.5206 (OUTLIER) cc_final: 0.4731 (pm20) REVERT: g 49 GLU cc_start: 0.7731 (mt-10) cc_final: 0.7460 (mm-30) REVERT: g 81 ASN cc_start: 0.7987 (p0) cc_final: 0.7516 (t0) REVERT: g 90 ARG cc_start: 0.7047 (mtt-85) cc_final: 0.6712 (mtt-85) REVERT: g 116 ASP cc_start: 0.7369 (OUTLIER) cc_final: 0.6967 (t70) REVERT: g 127 PHE cc_start: 0.8569 (t80) cc_final: 0.8221 (t80) REVERT: h 60 TYR cc_start: 0.7749 (t80) cc_final: 0.7020 (t80) REVERT: h 103 HIS cc_start: 0.8326 (m-70) cc_final: 0.7920 (m-70) REVERT: i 81 ARG cc_start: 0.8256 (OUTLIER) cc_final: 0.7853 (ttp-170) REVERT: j 46 LEU cc_start: 0.8850 (mt) cc_final: 0.8646 (mt) REVERT: j 48 ASP cc_start: 0.8614 (m-30) cc_final: 0.8331 (m-30) REVERT: j 61 LYS cc_start: 0.6835 (OUTLIER) cc_final: 0.6552 (mptt) REVERT: j 83 GLU cc_start: 0.7595 (mt-10) cc_final: 0.7300 (mt-10) REVERT: j 100 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7389 (mm-30) REVERT: k 67 LEU cc_start: 0.5277 (mp) cc_final: 0.4966 (mp) REVERT: l 125 ASN cc_start: 0.8501 (m-40) cc_final: 0.8282 (m110) REVERT: l 129 HIS cc_start: 0.7778 (t-90) cc_final: 0.7517 (t70) REVERT: m 54 VAL cc_start: 0.6542 (t) cc_final: 0.6289 (p) REVERT: m 77 MET cc_start: 0.6665 (tmm) cc_final: 0.6372 (tmm) REVERT: o 27 VAL cc_start: 0.9535 (t) cc_final: 0.9214 (p) REVERT: o 39 LEU cc_start: 0.8460 (mt) cc_final: 0.8252 (mp) REVERT: o 42 GLU cc_start: 0.8660 (tp30) cc_final: 0.8145 (tt0) REVERT: o 59 GLU cc_start: 0.8747 (pp20) cc_final: 0.8135 (pp20) REVERT: o 93 ASP cc_start: 0.7911 (t70) cc_final: 0.7666 (m-30) REVERT: o 101 TRP cc_start: 0.8628 (OUTLIER) cc_final: 0.8076 (m-10) REVERT: p 124 LYS cc_start: 0.9029 (OUTLIER) cc_final: 0.8581 (pttm) REVERT: p 125 ASN cc_start: 0.8290 (m-40) cc_final: 0.8034 (m-40) REVERT: p 130 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8053 (tt) REVERT: q 50 TRP cc_start: 0.7525 (p-90) cc_final: 0.6581 (p-90) REVERT: q 80 GLU cc_start: 0.7367 (mm-30) cc_final: 0.6981 (mm-30) REVERT: q 84 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7482 (mp0) REVERT: q 88 GLU cc_start: 0.7714 (tt0) cc_final: 0.7271 (tm-30) REVERT: q 90 ARG cc_start: 0.7902 (mtt180) cc_final: 0.7011 (mmp-170) REVERT: q 110 GLU cc_start: 0.7163 (OUTLIER) cc_final: 0.6931 (pp20) REVERT: q 116 GLU cc_start: 0.7047 (tm-30) cc_final: 0.6822 (tm-30) REVERT: r 47 THR cc_start: 0.5148 (m) cc_final: 0.4725 (p) REVERT: r 69 GLN cc_start: 0.8387 (mm-40) cc_final: 0.7966 (mp10) REVERT: r 81 TYR cc_start: 0.8788 (p90) cc_final: 0.7988 (p90) REVERT: r 103 LYS cc_start: 0.8333 (mttt) cc_final: 0.7891 (tttp) REVERT: r 111 GLU cc_start: 0.8126 (tp30) cc_final: 0.7791 (tp30) REVERT: r 154 TRP cc_start: 0.8845 (m100) cc_final: 0.8629 (m100) REVERT: r 164 LYS cc_start: 0.8589 (mttt) cc_final: 0.8226 (mttp) REVERT: r 170 ASN cc_start: 0.8986 (t0) cc_final: 0.8694 (t0) REVERT: r 173 ARG cc_start: 0.8423 (mtt-85) cc_final: 0.7959 (mmm-85) REVERT: r 183 ASP cc_start: 0.8122 (m-30) cc_final: 0.7633 (p0) REVERT: s 51 MET cc_start: 0.8472 (mtm) cc_final: 0.8106 (mtp) REVERT: s 92 MET cc_start: 0.8185 (OUTLIER) cc_final: 0.7683 (ptm) REVERT: s 143 ARG cc_start: 0.7897 (ttt180) cc_final: 0.7517 (ttp80) REVERT: s 161 ARG cc_start: 0.7755 (ttt180) cc_final: 0.7414 (ptm-80) REVERT: s 165 ARG cc_start: 0.8448 (ttt180) cc_final: 0.7793 (ttm110) REVERT: s 168 GLU cc_start: 0.7571 (tt0) cc_final: 0.6980 (mt-10) REVERT: s 200 LEU cc_start: 0.8481 (OUTLIER) cc_final: 0.7836 (tt) REVERT: s 201 ASP cc_start: 0.8393 (m-30) cc_final: 0.7938 (m-30) REVERT: s 227 ASP cc_start: 0.7083 (t70) cc_final: 0.6834 (t70) REVERT: s 307 ARG cc_start: 0.6739 (mtm110) cc_final: 0.6524 (mtm110) REVERT: s 352 THR cc_start: 0.8861 (p) cc_final: 0.8590 (t) REVERT: s 373 GLN cc_start: 0.8446 (OUTLIER) cc_final: 0.7920 (tm-30) REVERT: s 375 ASN cc_start: 0.8404 (m-40) cc_final: 0.7667 (m110) REVERT: s 399 LYS cc_start: 0.8243 (mtpp) cc_final: 0.8027 (mtpt) REVERT: s 403 GLU cc_start: 0.8844 (tp30) cc_final: 0.8446 (tp30) REVERT: s 404 THR cc_start: 0.7568 (OUTLIER) cc_final: 0.7168 (p) REVERT: s 411 LYS cc_start: 0.7892 (tmtt) cc_final: 0.7545 (tmtt) REVERT: s 423 HIS cc_start: 0.8153 (m-70) cc_final: 0.7746 (m90) REVERT: AB 110 ARG cc_start: 0.7106 (OUTLIER) cc_final: 0.5619 (tpt90) REVERT: AB 234 TYR cc_start: 0.8342 (m-80) cc_final: 0.8095 (m-80) REVERT: AB 249 TYR cc_start: 0.8040 (m-10) cc_final: 0.7619 (m-80) REVERT: AC 43 ARG cc_start: 0.7784 (mtt-85) cc_final: 0.7121 (mtt-85) REVERT: AC 96 MET cc_start: 0.8001 (mmp) cc_final: 0.7552 (mmp) REVERT: AC 111 LYS cc_start: 0.6694 (mttt) cc_final: 0.6129 (mttt) REVERT: AD 96 ASP cc_start: 0.7170 (t0) cc_final: 0.6892 (t0) REVERT: AD 194 SER cc_start: 0.8483 (m) cc_final: 0.8221 (p) REVERT: AD 219 ASP cc_start: 0.7594 (t70) cc_final: 0.6618 (m-30) REVERT: AD 221 ARG cc_start: 0.7265 (mtt90) cc_final: 0.6876 (mmm-85) REVERT: AD 237 ARG cc_start: 0.8179 (mtp180) cc_final: 0.7323 (mtp85) REVERT: AD 284 ARG cc_start: 0.8781 (OUTLIER) cc_final: 0.8296 (mtm180) REVERT: AD 293 ASP cc_start: 0.8728 (OUTLIER) cc_final: 0.8459 (t0) REVERT: AD 304 LYS cc_start: 0.7810 (ttmm) cc_final: 0.7510 (tttp) REVERT: AD 331 ASP cc_start: 0.8199 (p0) cc_final: 0.7685 (p0) REVERT: AD 354 SER cc_start: 0.8715 (m) cc_final: 0.8381 (p) REVERT: AD 365 LYS cc_start: 0.8597 (tptt) cc_final: 0.7941 (ttmm) REVERT: AD 368 LEU cc_start: 0.8409 (mp) cc_final: 0.8160 (mt) REVERT: AD 394 ASP cc_start: 0.7815 (m-30) cc_final: 0.7272 (t0) REVERT: AD 398 GLU cc_start: 0.7220 (OUTLIER) cc_final: 0.6091 (mp0) REVERT: AE 11 LYS cc_start: 0.5805 (OUTLIER) cc_final: 0.5410 (mppt) REVERT: AE 27 GLU cc_start: 0.7520 (tp30) cc_final: 0.7266 (tp30) REVERT: AE 30 MET cc_start: 0.8679 (mmm) cc_final: 0.8445 (mmm) REVERT: AE 40 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7304 (mm-30) REVERT: AF 63 LYS cc_start: 0.6185 (mptt) cc_final: 0.5441 (pttp) REVERT: AF 67 GLU cc_start: 0.7614 (tt0) cc_final: 0.7319 (mt-10) REVERT: AF 70 LYS cc_start: 0.8118 (mttt) cc_final: 0.7313 (tptt) REVERT: AF 138 GLU cc_start: 0.5574 (mm-30) cc_final: 0.4996 (tp30) REVERT: AF 139 ARG cc_start: 0.5075 (ttp-110) cc_final: 0.4695 (ttm-80) REVERT: AF 155 MET cc_start: 0.7918 (mmm) cc_final: 0.7557 (mmt) REVERT: AF 187 MET cc_start: 0.8234 (tpp) cc_final: 0.7974 (mmm) REVERT: AF 199 THR cc_start: 0.6647 (p) cc_final: 0.6317 (p) REVERT: AG 118 GLU cc_start: 0.7498 (OUTLIER) cc_final: 0.7282 (tt0) REVERT: AG 125 MET cc_start: 0.7382 (tmm) cc_final: 0.6856 (tmm) REVERT: AG 132 PHE cc_start: 0.7671 (m-80) cc_final: 0.6394 (t80) REVERT: AG 136 ARG cc_start: 0.8183 (tpp80) cc_final: 0.7944 (tpp80) REVERT: AG 162 MET cc_start: 0.7497 (mmm) cc_final: 0.7072 (tpp) REVERT: AG 164 ASP cc_start: 0.8111 (m-30) cc_final: 0.7856 (m-30) REVERT: AG 239 GLU cc_start: 0.8330 (mt-10) cc_final: 0.7978 (tm-30) REVERT: AG 253 LYS cc_start: 0.6448 (mttt) cc_final: 0.5796 (mmtp) REVERT: AG 275 LYS cc_start: 0.8029 (mttt) cc_final: 0.7376 (mtpp) REVERT: AG 292 ARG cc_start: 0.7399 (ptp-170) cc_final: 0.6992 (ptp90) REVERT: AG 312 GLN cc_start: 0.7806 (mt0) cc_final: 0.7084 (mp10) REVERT: AG 395 LYS cc_start: 0.7008 (mttt) cc_final: 0.6159 (tmtt) REVERT: AH 110 GLU cc_start: 0.7922 (pt0) cc_final: 0.7204 (mp0) REVERT: AH 127 TYR cc_start: 0.7493 (m-80) cc_final: 0.7190 (m-80) REVERT: AH 148 LEU cc_start: 0.6173 (OUTLIER) cc_final: 0.5522 (pp) REVERT: AH 149 THR cc_start: 0.5575 (OUTLIER) cc_final: 0.4896 (p) REVERT: AH 154 ASP cc_start: 0.5251 (t0) cc_final: 0.4959 (t0) REVERT: AH 166 GLU cc_start: 0.8132 (pm20) cc_final: 0.7454 (pm20) REVERT: AI 60 PHE cc_start: 0.7820 (t80) cc_final: 0.7556 (t80) REVERT: AI 62 ILE cc_start: 0.7833 (OUTLIER) cc_final: 0.7566 (mp) REVERT: AI 69 GLU cc_start: 0.6972 (OUTLIER) cc_final: 0.6072 (mp0) REVERT: AI 82 GLU cc_start: 0.7849 (mp0) cc_final: 0.7594 (mp0) REVERT: AI 112 CYS cc_start: 0.7680 (m) cc_final: 0.7202 (m) REVERT: AI 162 MET cc_start: 0.7945 (mtm) cc_final: 0.7580 (mpp) REVERT: AI 171 GLU cc_start: 0.7462 (OUTLIER) cc_final: 0.7222 (tp30) REVERT: AJ 68 ARG cc_start: 0.7487 (mtt180) cc_final: 0.7145 (mtt-85) REVERT: AK 113 HIS cc_start: 0.8314 (t70) cc_final: 0.7694 (t-170) REVERT: AL 75 ASP cc_start: 0.8392 (OUTLIER) cc_final: 0.7887 (t0) REVERT: AL 102 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7331 (mm-30) REVERT: AL 109 GLU cc_start: 0.8162 (pp20) cc_final: 0.7927 (pp20) REVERT: AL 123 ARG cc_start: 0.8015 (OUTLIER) cc_final: 0.7344 (ttp-110) REVERT: AL 132 LEU cc_start: 0.7878 (OUTLIER) cc_final: 0.7439 (tt) REVERT: AL 141 GLU cc_start: 0.8522 (tt0) cc_final: 0.7970 (mt-10) REVERT: AL 161 ASP cc_start: 0.8573 (m-30) cc_final: 0.8188 (t0) REVERT: AL 172 ASN cc_start: 0.8755 (m-40) cc_final: 0.8506 (m-40) REVERT: AM 63 GLU cc_start: 0.7892 (mm-30) cc_final: 0.7621 (mt-10) REVERT: AM 69 ASN cc_start: 0.7602 (OUTLIER) cc_final: 0.6373 (p0) REVERT: AM 106 ASN cc_start: 0.7210 (m-40) cc_final: 0.6699 (m110) REVERT: AM 114 ARG cc_start: 0.6526 (tpt170) cc_final: 0.6251 (mtp85) REVERT: AN 34 VAL cc_start: 0.8223 (t) cc_final: 0.7883 (m) REVERT: AN 46 ARG cc_start: 0.7653 (ptp90) cc_final: 0.6978 (ptp-170) REVERT: AN 99 PRO cc_start: 0.8234 (Cg_exo) cc_final: 0.7755 (Cg_endo) REVERT: AN 107 GLU cc_start: 0.8348 (tp30) cc_final: 0.7505 (mt-10) REVERT: AO 57 LYS cc_start: 0.6303 (pttm) cc_final: 0.5792 (ptpt) REVERT: AO 89 ARG cc_start: 0.7883 (ptt-90) cc_final: 0.7594 (ptp90) REVERT: AO 155 GLN cc_start: 0.8447 (tt0) cc_final: 0.7842 (tm-30) REVERT: AO 171 GLU cc_start: 0.8397 (mp0) cc_final: 0.7923 (mp0) REVERT: AO 202 TRP cc_start: 0.7814 (p90) cc_final: 0.7493 (p-90) REVERT: AO 227 GLU cc_start: 0.6529 (pm20) cc_final: 0.5088 (tt0) REVERT: AQ 13 MET cc_start: 0.8168 (mmm) cc_final: 0.7833 (mmm) REVERT: AQ 37 GLU cc_start: 0.7770 (mp0) cc_final: 0.7423 (mm-30) REVERT: AR 81 LYS cc_start: 0.8742 (mttt) cc_final: 0.8182 (mtmt) REVERT: AR 97 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7470 (mt-10) REVERT: AR 113 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8111 (tp30) REVERT: AR 134 GLU cc_start: 0.8175 (mm-30) cc_final: 0.7669 (tp30) REVERT: AR 192 MET cc_start: 0.7663 (tpp) cc_final: 0.7330 (mpp) REVERT: AR 200 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7546 (tp30) REVERT: AR 216 ARG cc_start: 0.8530 (mmt-90) cc_final: 0.8127 (mtm110) REVERT: AR 256 ARG cc_start: 0.7681 (mtm180) cc_final: 0.7425 (ptm160) REVERT: AR 300 LEU cc_start: 0.6749 (OUTLIER) cc_final: 0.6390 (pp) REVERT: AR 304 TYR cc_start: 0.6905 (t80) cc_final: 0.6491 (t80) REVERT: AS 17 ARG cc_start: 0.7801 (ttp80) cc_final: 0.7391 (ptm-80) REVERT: AS 48 ARG cc_start: 0.7750 (mtt180) cc_final: 0.7361 (ttp-110) REVERT: AS 61 GLN cc_start: 0.8388 (tt0) cc_final: 0.8004 (tt0) REVERT: AT 46 LYS cc_start: 0.8226 (mmtt) cc_final: 0.7937 (mttt) REVERT: AT 114 ARG cc_start: 0.8683 (tpp-160) cc_final: 0.8024 (mmm160) REVERT: AT 116 GLU cc_start: 0.8803 (mt-10) cc_final: 0.8086 (tp30) REVERT: AU 36 LYS cc_start: 0.7287 (mttt) cc_final: 0.7044 (mmtm) REVERT: AU 58 GLU cc_start: 0.7676 (tp30) cc_final: 0.7088 (tp30) REVERT: AU 83 HIS cc_start: 0.8638 (t70) cc_final: 0.8329 (m-70) REVERT: AU 124 LEU cc_start: 0.7536 (mt) cc_final: 0.7048 (tp) REVERT: AU 184 ARG cc_start: 0.7770 (ttm170) cc_final: 0.7294 (mtt90) REVERT: AV 83 GLU cc_start: 0.5054 (mt-10) cc_final: 0.4824 (mp0) REVERT: AV 90 TYR cc_start: 0.4704 (OUTLIER) cc_final: 0.2839 (t80) REVERT: AV 140 ASP cc_start: 0.4677 (OUTLIER) cc_final: 0.3967 (m-30) REVERT: AV 148 MET cc_start: 0.5163 (mtp) cc_final: 0.4578 (mmm) REVERT: AV 184 TYR cc_start: 0.6751 (t80) cc_final: 0.6432 (t80) REVERT: AV 188 HIS cc_start: 0.7181 (m90) cc_final: 0.6189 (m90) REVERT: AV 202 ARG cc_start: 0.6883 (mtm110) cc_final: 0.5914 (ptt-90) REVERT: AV 246 ASN cc_start: 0.6326 (m-40) cc_final: 0.6013 (t0) REVERT: AV 290 LEU cc_start: 0.6708 (mp) cc_final: 0.6476 (tt) REVERT: AV 314 VAL cc_start: 0.6016 (t) cc_final: 0.5704 (t) REVERT: AV 324 GLN cc_start: 0.7059 (tt0) cc_final: 0.6117 (mm-40) REVERT: AV 333 ARG cc_start: 0.6473 (mtm180) cc_final: 0.6169 (ttm-80) REVERT: AV 376 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6415 (pt0) REVERT: AW 166 ASN cc_start: 0.8010 (t0) cc_final: 0.7642 (t0) REVERT: AX 62 GLN cc_start: 0.5101 (OUTLIER) cc_final: 0.4428 (mm-40) REVERT: AX 76 GLU cc_start: 0.7325 (tm-30) cc_final: 0.6934 (pt0) REVERT: AX 79 PHE cc_start: 0.4738 (OUTLIER) cc_final: 0.4122 (p90) REVERT: AX 114 ASN cc_start: 0.6183 (m110) cc_final: 0.5265 (p0) REVERT: AX 147 LYS cc_start: 0.5495 (OUTLIER) cc_final: 0.4982 (ttpp) REVERT: AX 178 PHE cc_start: 0.4658 (p90) cc_final: 0.4084 (m-80) REVERT: AX 227 GLU cc_start: 0.8202 (mm-30) cc_final: 0.7610 (tt0) REVERT: AX 234 ARG cc_start: 0.3767 (mpt180) cc_final: 0.3060 (tmm160) REVERT: AX 321 LYS cc_start: 0.6343 (mttm) cc_final: 0.5547 (tppt) REVERT: AX 326 GLN cc_start: 0.8423 (tt0) cc_final: 0.7744 (mm-40) REVERT: AX 337 LEU cc_start: 0.7023 (tp) cc_final: 0.6763 (mm) REVERT: AX 370 LYS cc_start: 0.7777 (mmmt) cc_final: 0.7313 (ptmm) REVERT: AX 377 LYS cc_start: 0.6838 (mttt) cc_final: 0.6277 (tptt) REVERT: AX 379 GLU cc_start: 0.7874 (mm-30) cc_final: 0.7650 (mm-30) REVERT: AY 303 GLN cc_start: 0.8135 (tt0) cc_final: 0.7484 (mm110) REVERT: AY 329 HIS cc_start: 0.6920 (OUTLIER) cc_final: 0.6412 (t-170) REVERT: AY 332 ILE cc_start: 0.7286 (OUTLIER) cc_final: 0.7007 (tp) REVERT: AY 376 PHE cc_start: 0.6488 (OUTLIER) cc_final: 0.6034 (t80) REVERT: AZ 42 LEU cc_start: 0.6641 (OUTLIER) cc_final: 0.6404 (mp) REVERT: AZ 62 MET cc_start: 0.6254 (mmm) cc_final: 0.5467 (mmm) REVERT: A0 26 ASN cc_start: 0.7766 (t0) cc_final: 0.6594 (p0) REVERT: A0 73 LEU cc_start: 0.6468 (OUTLIER) cc_final: 0.5992 (tp) REVERT: A0 91 GLU cc_start: 0.7264 (OUTLIER) cc_final: 0.6767 (pm20) REVERT: A0 94 TYR cc_start: 0.6740 (p90) cc_final: 0.6259 (p90) REVERT: A0 132 GLU cc_start: 0.7614 (tm-30) cc_final: 0.7160 (mt-10) REVERT: A1 85 VAL cc_start: 0.8428 (t) cc_final: 0.8069 (m) REVERT: A1 120 LYS cc_start: 0.7340 (OUTLIER) cc_final: 0.6938 (mmmt) REVERT: A1 132 GLU cc_start: 0.7236 (mt-10) cc_final: 0.6483 (mm-30) REVERT: A1 203 ASP cc_start: 0.7507 (m-30) cc_final: 0.6188 (p0) REVERT: A2 7 ARG cc_start: 0.8257 (ttm170) cc_final: 0.7814 (ttp-170) REVERT: A2 24 ASN cc_start: 0.8764 (p0) cc_final: 0.8326 (p0) REVERT: A2 25 LYS cc_start: 0.8434 (mttt) cc_final: 0.8029 (mtpp) REVERT: A2 36 ARG cc_start: 0.7946 (ptt90) cc_final: 0.7426 (tpt90) REVERT: A2 48 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7672 (tt0) REVERT: A2 109 GLN cc_start: 0.7935 (mt0) cc_final: 0.7219 (pt0) REVERT: A3 163 ARG cc_start: 0.7472 (mtt180) cc_final: 0.7045 (tpp80) REVERT: A3 166 GLN cc_start: 0.7220 (tp40) cc_final: 0.6725 (tp40) REVERT: A4 420 MET cc_start: 0.6678 (OUTLIER) cc_final: 0.6171 (mmm) REVERT: A4 457 TYR cc_start: 0.6749 (t80) cc_final: 0.5791 (t80) REVERT: A4 533 MET cc_start: 0.6007 (mtt) cc_final: 0.5094 (mmm) REVERT: A4 582 LEU cc_start: 0.6942 (tp) cc_final: 0.6218 (pp) outliers start: 515 outliers final: 392 residues processed: 2977 average time/residue: 1.2992 time to fit residues: 6783.8511 Evaluate side-chains 3084 residues out of total 11386 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 475 poor density : 2609 time to evaluate : 8.658 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 157 MET Chi-restraints excluded: chain D residue 169 ILE Chi-restraints excluded: chain D residue 231 LYS Chi-restraints excluded: chain D residue 239 THR Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 274 ARG Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 113 ASP Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 187 ILE Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain E residue 218 VAL Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain E residue 304 LEU Chi-restraints excluded: chain E residue 331 ASP Chi-restraints excluded: chain E residue 336 ASN Chi-restraints excluded: chain F residue 57 THR Chi-restraints excluded: chain F residue 81 ASP Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 125 ARG Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 137 ARG Chi-restraints excluded: chain F residue 145 LEU Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 176 VAL Chi-restraints excluded: chain F residue 292 ASP Chi-restraints excluded: chain H residue 62 VAL Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 79 ILE Chi-restraints excluded: chain I residue 98 VAL Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 148 VAL Chi-restraints excluded: chain I residue 177 LEU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 46 ILE Chi-restraints excluded: chain J residue 50 CYS Chi-restraints excluded: chain J residue 86 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 116 HIS Chi-restraints excluded: chain J residue 147 SER Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 26 GLN Chi-restraints excluded: chain K residue 50 LEU Chi-restraints excluded: chain K residue 67 PHE Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 101 VAL Chi-restraints excluded: chain K residue 130 ASP Chi-restraints excluded: chain K residue 145 LEU Chi-restraints excluded: chain K residue 158 TYR Chi-restraints excluded: chain K residue 171 THR Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 101 ASP Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 135 ASP Chi-restraints excluded: chain M residue 146 ASP Chi-restraints excluded: chain M residue 162 LEU Chi-restraints excluded: chain M residue 170 ASN Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 219 ASN Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 261 ASP Chi-restraints excluded: chain M residue 267 PHE Chi-restraints excluded: chain N residue 59 VAL Chi-restraints excluded: chain N residue 114 ASP Chi-restraints excluded: chain N residue 138 HIS Chi-restraints excluded: chain N residue 166 ARG Chi-restraints excluded: chain N residue 172 VAL Chi-restraints excluded: chain N residue 177 ASP Chi-restraints excluded: chain N residue 181 HIS Chi-restraints excluded: chain N residue 201 ASP Chi-restraints excluded: chain O residue 17 ARG Chi-restraints excluded: chain O residue 20 LEU Chi-restraints excluded: chain O residue 26 ILE Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 42 ILE Chi-restraints excluded: chain O residue 130 LEU Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 140 SER Chi-restraints excluded: chain P residue 56 GLU Chi-restraints excluded: chain P residue 79 ARG Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain P residue 90 GLU Chi-restraints excluded: chain P residue 97 ASN Chi-restraints excluded: chain P residue 141 ASN Chi-restraints excluded: chain P residue 146 GLN Chi-restraints excluded: chain P residue 162 SER Chi-restraints excluded: chain P residue 177 ILE Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 91 LYS Chi-restraints excluded: chain Q residue 220 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 16 ASP Chi-restraints excluded: chain S residue 64 VAL Chi-restraints excluded: chain S residue 116 ILE Chi-restraints excluded: chain S residue 135 LEU Chi-restraints excluded: chain S residue 153 LEU Chi-restraints excluded: chain S residue 166 SER Chi-restraints excluded: chain T residue 48 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 97 MET Chi-restraints excluded: chain T residue 152 CYS Chi-restraints excluded: chain T residue 163 ARG Chi-restraints excluded: chain T residue 168 GLU Chi-restraints excluded: chain T residue 211 THR Chi-restraints excluded: chain U residue 44 ILE Chi-restraints excluded: chain U residue 50 ARG Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 98 ILE Chi-restraints excluded: chain V residue 108 MET Chi-restraints excluded: chain V residue 117 HIS Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 191 LEU Chi-restraints excluded: chain W residue 128 LYS Chi-restraints excluded: chain X residue 64 ASP Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 GLU Chi-restraints excluded: chain X residue 142 ASP Chi-restraints excluded: chain X residue 155 SER Chi-restraints excluded: chain X residue 196 ILE Chi-restraints excluded: chain Y residue 98 LEU Chi-restraints excluded: chain Y residue 172 ILE Chi-restraints excluded: chain Y residue 190 LEU Chi-restraints excluded: chain Z residue 38 ARG Chi-restraints excluded: chain Z residue 70 THR Chi-restraints excluded: chain Z residue 99 VAL Chi-restraints excluded: chain Z residue 103 ILE Chi-restraints excluded: chain Z residue 110 LEU Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain 0 residue 85 ARG Chi-restraints excluded: chain 0 residue 96 ASN Chi-restraints excluded: chain 0 residue 116 LEU Chi-restraints excluded: chain 0 residue 122 LEU Chi-restraints excluded: chain 0 residue 156 THR Chi-restraints excluded: chain 1 residue 16 ILE Chi-restraints excluded: chain 1 residue 38 ARG Chi-restraints excluded: chain 1 residue 65 LEU Chi-restraints excluded: chain 2 residue 52 GLU Chi-restraints excluded: chain 3 residue 94 LEU Chi-restraints excluded: chain 3 residue 98 SER Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 148 VAL Chi-restraints excluded: chain 3 residue 173 VAL Chi-restraints excluded: chain 3 residue 185 ASN Chi-restraints excluded: chain 4 residue 81 LEU Chi-restraints excluded: chain 4 residue 85 ARG Chi-restraints excluded: chain 5 residue 35 VAL Chi-restraints excluded: chain 5 residue 94 HIS Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 5 residue 157 VAL Chi-restraints excluded: chain 5 residue 167 THR Chi-restraints excluded: chain 5 residue 180 ILE Chi-restraints excluded: chain 5 residue 218 LEU Chi-restraints excluded: chain 5 residue 225 SER Chi-restraints excluded: chain 5 residue 262 ILE Chi-restraints excluded: chain 5 residue 268 CYS Chi-restraints excluded: chain 5 residue 293 LEU Chi-restraints excluded: chain 5 residue 294 LEU Chi-restraints excluded: chain 5 residue 308 GLN Chi-restraints excluded: chain 5 residue 344 SER Chi-restraints excluded: chain 5 residue 361 THR Chi-restraints excluded: chain 5 residue 371 LYS Chi-restraints excluded: chain 5 residue 372 ASN Chi-restraints excluded: chain 5 residue 381 LEU Chi-restraints excluded: chain 5 residue 383 TYR Chi-restraints excluded: chain 5 residue 391 VAL Chi-restraints excluded: chain 5 residue 401 VAL Chi-restraints excluded: chain 6 residue 40 ILE Chi-restraints excluded: chain 6 residue 226 LEU Chi-restraints excluded: chain 6 residue 265 ILE Chi-restraints excluded: chain 6 residue 280 ASP Chi-restraints excluded: chain 6 residue 302 ASP Chi-restraints excluded: chain 6 residue 372 SER Chi-restraints excluded: chain 7 residue 65 ILE Chi-restraints excluded: chain 7 residue 67 VAL Chi-restraints excluded: chain 7 residue 70 VAL Chi-restraints excluded: chain 7 residue 73 THR Chi-restraints excluded: chain 7 residue 103 SER Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 167 VAL Chi-restraints excluded: chain 7 residue 182 ASP Chi-restraints excluded: chain 7 residue 219 LEU Chi-restraints excluded: chain 7 residue 259 ASP Chi-restraints excluded: chain 8 residue 147 LEU Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 130 LEU Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 76 VAL Chi-restraints excluded: chain b residue 78 GLU Chi-restraints excluded: chain b residue 112 VAL Chi-restraints excluded: chain b residue 123 ASN Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain c residue 44 GLU Chi-restraints excluded: chain c residue 61 SER Chi-restraints excluded: chain c residue 65 ASN Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 85 LEU Chi-restraints excluded: chain c residue 119 LEU Chi-restraints excluded: chain c residue 153 ILE Chi-restraints excluded: chain c residue 203 LEU Chi-restraints excluded: chain c residue 227 GLU Chi-restraints excluded: chain c residue 249 ASN Chi-restraints excluded: chain c residue 261 SER Chi-restraints excluded: chain c residue 271 PHE Chi-restraints excluded: chain c residue 307 PHE Chi-restraints excluded: chain d residue 125 ILE Chi-restraints excluded: chain d residue 128 TYR Chi-restraints excluded: chain d residue 134 ILE Chi-restraints excluded: chain d residue 181 VAL Chi-restraints excluded: chain d residue 192 SER Chi-restraints excluded: chain d residue 218 THR Chi-restraints excluded: chain d residue 241 ASP Chi-restraints excluded: chain d residue 276 ILE Chi-restraints excluded: chain d residue 280 VAL Chi-restraints excluded: chain e residue 84 TYR Chi-restraints excluded: chain e residue 139 GLU Chi-restraints excluded: chain e residue 173 LEU Chi-restraints excluded: chain e residue 238 LEU Chi-restraints excluded: chain e residue 243 PHE Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 188 GLU Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain g residue 116 ASP Chi-restraints excluded: chain g residue 132 LEU Chi-restraints excluded: chain g residue 140 VAL Chi-restraints excluded: chain h residue 123 VAL Chi-restraints excluded: chain h residue 156 TRP Chi-restraints excluded: chain i residue 32 ILE Chi-restraints excluded: chain i residue 43 VAL Chi-restraints excluded: chain i residue 62 ILE Chi-restraints excluded: chain i residue 81 ARG Chi-restraints excluded: chain j residue 40 TYR Chi-restraints excluded: chain j residue 53 ASP Chi-restraints excluded: chain j residue 61 LYS Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 25 LYS Chi-restraints excluded: chain k residue 27 VAL Chi-restraints excluded: chain k residue 76 MET Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain o residue 12 ILE Chi-restraints excluded: chain o residue 50 SER Chi-restraints excluded: chain o residue 74 ILE Chi-restraints excluded: chain o residue 101 TRP Chi-restraints excluded: chain p residue 59 TRP Chi-restraints excluded: chain p residue 124 LYS Chi-restraints excluded: chain p residue 130 LEU Chi-restraints excluded: chain p residue 135 LEU Chi-restraints excluded: chain p residue 157 MET Chi-restraints excluded: chain p residue 186 GLU Chi-restraints excluded: chain q residue 43 GLU Chi-restraints excluded: chain q residue 46 LEU Chi-restraints excluded: chain q residue 47 THR Chi-restraints excluded: chain q residue 84 GLU Chi-restraints excluded: chain q residue 102 SER Chi-restraints excluded: chain q residue 110 GLU Chi-restraints excluded: chain q residue 143 TRP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 54 THR Chi-restraints excluded: chain r residue 104 ILE Chi-restraints excluded: chain r residue 118 CYS Chi-restraints excluded: chain s residue 92 MET Chi-restraints excluded: chain s residue 157 LEU Chi-restraints excluded: chain s residue 171 VAL Chi-restraints excluded: chain s residue 200 LEU Chi-restraints excluded: chain s residue 204 CYS Chi-restraints excluded: chain s residue 243 ILE Chi-restraints excluded: chain s residue 284 VAL Chi-restraints excluded: chain s residue 293 CYS Chi-restraints excluded: chain s residue 306 LEU Chi-restraints excluded: chain s residue 316 CYS Chi-restraints excluded: chain s residue 323 VAL Chi-restraints excluded: chain s residue 336 THR Chi-restraints excluded: chain s residue 373 GLN Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain s residue 404 THR Chi-restraints excluded: chain s residue 407 ASP Chi-restraints excluded: chain s residue 409 ASP Chi-restraints excluded: chain s residue 416 ASP Chi-restraints excluded: chain s residue 418 LEU Chi-restraints excluded: chain AB residue 109 SER Chi-restraints excluded: chain AB residue 110 ARG Chi-restraints excluded: chain AB residue 158 MET Chi-restraints excluded: chain AB residue 207 VAL Chi-restraints excluded: chain AB residue 219 THR Chi-restraints excluded: chain AB residue 240 ASP Chi-restraints excluded: chain AB residue 246 VAL Chi-restraints excluded: chain AC residue 37 ASN Chi-restraints excluded: chain AC residue 80 ASP Chi-restraints excluded: chain AC residue 138 TYR Chi-restraints excluded: chain AC residue 144 SER Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AC residue 158 VAL Chi-restraints excluded: chain AC residue 163 VAL Chi-restraints excluded: chain AD residue 144 LEU Chi-restraints excluded: chain AD residue 161 SER Chi-restraints excluded: chain AD residue 196 ASN Chi-restraints excluded: chain AD residue 202 SER Chi-restraints excluded: chain AD residue 217 ASP Chi-restraints excluded: chain AD residue 258 ILE Chi-restraints excluded: chain AD residue 284 ARG Chi-restraints excluded: chain AD residue 293 ASP Chi-restraints excluded: chain AD residue 316 CYS Chi-restraints excluded: chain AD residue 336 VAL Chi-restraints excluded: chain AD residue 398 GLU Chi-restraints excluded: chain AD residue 407 ASP Chi-restraints excluded: chain AD residue 419 ARG Chi-restraints excluded: chain AD residue 425 LEU Chi-restraints excluded: chain AE residue 11 LYS Chi-restraints excluded: chain AE residue 44 GLU Chi-restraints excluded: chain AE residue 119 SER Chi-restraints excluded: chain AF residue 35 SER Chi-restraints excluded: chain AF residue 90 VAL Chi-restraints excluded: chain AF residue 92 SER Chi-restraints excluded: chain AF residue 162 LEU Chi-restraints excluded: chain AF residue 226 LEU Chi-restraints excluded: chain AG residue 99 PHE Chi-restraints excluded: chain AG residue 118 GLU Chi-restraints excluded: chain AG residue 172 LEU Chi-restraints excluded: chain AG residue 248 VAL Chi-restraints excluded: chain AG residue 329 THR Chi-restraints excluded: chain AG residue 392 THR Chi-restraints excluded: chain AG residue 393 TRP Chi-restraints excluded: chain AH residue 106 ILE Chi-restraints excluded: chain AH residue 119 THR Chi-restraints excluded: chain AH residue 145 LEU Chi-restraints excluded: chain AH residue 148 LEU Chi-restraints excluded: chain AH residue 149 THR Chi-restraints excluded: chain AI residue 62 ILE Chi-restraints excluded: chain AI residue 69 GLU Chi-restraints excluded: chain AI residue 93 ASN Chi-restraints excluded: chain AI residue 95 THR Chi-restraints excluded: chain AI residue 149 VAL Chi-restraints excluded: chain AI residue 171 GLU Chi-restraints excluded: chain AJ residue 43 LYS Chi-restraints excluded: chain AJ residue 75 SER Chi-restraints excluded: chain AJ residue 117 ASP Chi-restraints excluded: chain AJ residue 126 VAL Chi-restraints excluded: chain AL residue 75 ASP Chi-restraints excluded: chain AL residue 123 ARG Chi-restraints excluded: chain AL residue 132 LEU Chi-restraints excluded: chain AL residue 181 ILE Chi-restraints excluded: chain AL residue 213 VAL Chi-restraints excluded: chain AL residue 222 LYS Chi-restraints excluded: chain AM residue 21 LEU Chi-restraints excluded: chain AM residue 65 LEU Chi-restraints excluded: chain AM residue 69 ASN Chi-restraints excluded: chain AM residue 110 LEU Chi-restraints excluded: chain AN residue 6 SER Chi-restraints excluded: chain AN residue 8 VAL Chi-restraints excluded: chain AN residue 22 MET Chi-restraints excluded: chain AN residue 28 VAL Chi-restraints excluded: chain AN residue 40 LEU Chi-restraints excluded: chain AN residue 77 VAL Chi-restraints excluded: chain AN residue 78 LYS Chi-restraints excluded: chain AN residue 81 LEU Chi-restraints excluded: chain AO residue 80 ASN Chi-restraints excluded: chain AO residue 85 VAL Chi-restraints excluded: chain AO residue 94 CYS Chi-restraints excluded: chain AO residue 95 ILE Chi-restraints excluded: chain AO residue 105 CYS Chi-restraints excluded: chain AO residue 115 VAL Chi-restraints excluded: chain AO residue 131 THR Chi-restraints excluded: chain AP residue 65 CYS Chi-restraints excluded: chain AP residue 73 ASP Chi-restraints excluded: chain AP residue 138 ILE Chi-restraints excluded: chain AR residue 83 THR Chi-restraints excluded: chain AR residue 97 GLU Chi-restraints excluded: chain AR residue 136 VAL Chi-restraints excluded: chain AR residue 165 ILE Chi-restraints excluded: chain AR residue 171 PHE Chi-restraints excluded: chain AR residue 183 LYS Chi-restraints excluded: chain AR residue 225 VAL Chi-restraints excluded: chain AR residue 230 LEU Chi-restraints excluded: chain AR residue 258 LYS Chi-restraints excluded: chain AR residue 267 TYR Chi-restraints excluded: chain AR residue 300 LEU Chi-restraints excluded: chain AR residue 307 LEU Chi-restraints excluded: chain AS residue 7 GLU Chi-restraints excluded: chain AS residue 14 SER Chi-restraints excluded: chain AS residue 66 HIS Chi-restraints excluded: chain AT residue 21 VAL Chi-restraints excluded: chain AT residue 59 ASN Chi-restraints excluded: chain AT residue 88 VAL Chi-restraints excluded: chain AT residue 117 GLU Chi-restraints excluded: chain AU residue 32 ASP Chi-restraints excluded: chain AU residue 34 LEU Chi-restraints excluded: chain AU residue 43 ASN Chi-restraints excluded: chain AU residue 138 GLU Chi-restraints excluded: chain AU residue 164 VAL Chi-restraints excluded: chain AU residue 168 ILE Chi-restraints excluded: chain AV residue 72 ILE Chi-restraints excluded: chain AV residue 75 LEU Chi-restraints excluded: chain AV residue 77 ASP Chi-restraints excluded: chain AV residue 90 TYR Chi-restraints excluded: chain AV residue 110 HIS Chi-restraints excluded: chain AV residue 123 ASP Chi-restraints excluded: chain AV residue 140 ASP Chi-restraints excluded: chain AV residue 179 GLN Chi-restraints excluded: chain AV residue 209 LEU Chi-restraints excluded: chain AV residue 263 MET Chi-restraints excluded: chain AV residue 322 THR Chi-restraints excluded: chain AV residue 376 GLU Chi-restraints excluded: chain AW residue 82 SER Chi-restraints excluded: chain AW residue 92 MET Chi-restraints excluded: chain AW residue 104 ILE Chi-restraints excluded: chain AW residue 144 LEU Chi-restraints excluded: chain AW residue 168 VAL Chi-restraints excluded: chain AX residue 62 GLN Chi-restraints excluded: chain AX residue 70 ILE Chi-restraints excluded: chain AX residue 79 PHE Chi-restraints excluded: chain AX residue 122 ILE Chi-restraints excluded: chain AX residue 147 LYS Chi-restraints excluded: chain AX residue 164 ASN Chi-restraints excluded: chain AX residue 182 LEU Chi-restraints excluded: chain AX residue 260 VAL Chi-restraints excluded: chain AX residue 272 THR Chi-restraints excluded: chain AX residue 279 LYS Chi-restraints excluded: chain AX residue 285 GLU Chi-restraints excluded: chain AX residue 287 LEU Chi-restraints excluded: chain AX residue 302 HIS Chi-restraints excluded: chain AX residue 341 ILE Chi-restraints excluded: chain AX residue 381 LEU Chi-restraints excluded: chain AY residue 329 HIS Chi-restraints excluded: chain AY residue 331 HIS Chi-restraints excluded: chain AY residue 332 ILE Chi-restraints excluded: chain AY residue 366 VAL Chi-restraints excluded: chain AY residue 376 PHE Chi-restraints excluded: chain AZ residue 42 LEU Chi-restraints excluded: chain AZ residue 68 LEU Chi-restraints excluded: chain AZ residue 72 ARG Chi-restraints excluded: chain A0 residue 6 VAL Chi-restraints excluded: chain A0 residue 40 THR Chi-restraints excluded: chain A0 residue 73 LEU Chi-restraints excluded: chain A0 residue 91 GLU Chi-restraints excluded: chain A0 residue 169 LEU Chi-restraints excluded: chain A0 residue 198 MET Chi-restraints excluded: chain A1 residue 64 GLN Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 112 LEU Chi-restraints excluded: chain A1 residue 120 LYS Chi-restraints excluded: chain A1 residue 133 TRP Chi-restraints excluded: chain A1 residue 147 PHE Chi-restraints excluded: chain A1 residue 173 LEU Chi-restraints excluded: chain A1 residue 199 CYS Chi-restraints excluded: chain A1 residue 209 THR Chi-restraints excluded: chain A1 residue 255 ASN Chi-restraints excluded: chain A1 residue 322 VAL Chi-restraints excluded: chain A2 residue 47 THR Chi-restraints excluded: chain A2 residue 55 CYS Chi-restraints excluded: chain A2 residue 60 GLU Chi-restraints excluded: chain A2 residue 61 PHE Chi-restraints excluded: chain A2 residue 107 LEU Chi-restraints excluded: chain A3 residue 128 LYS Chi-restraints excluded: chain A3 residue 179 LYS Chi-restraints excluded: chain A3 residue 182 LEU Chi-restraints excluded: chain A4 residue 70 VAL Chi-restraints excluded: chain A4 residue 78 VAL Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A4 residue 105 SER Chi-restraints excluded: chain A4 residue 369 LEU Chi-restraints excluded: chain A4 residue 420 MET Chi-restraints excluded: chain A4 residue 436 HIS Chi-restraints excluded: chain A4 residue 455 ASN Chi-restraints excluded: chain A4 residue 472 ASP Chi-restraints excluded: chain A4 residue 475 LEU Chi-restraints excluded: chain A4 residue 478 TYR Chi-restraints excluded: chain A4 residue 500 LEU Chi-restraints excluded: chain A4 residue 508 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1472 random chunks: chunk 716 optimal weight: 6.9990 chunk 927 optimal weight: 10.0000 chunk 1243 optimal weight: 3.9990 chunk 357 optimal weight: 2.9990 chunk 1076 optimal weight: 0.9990 chunk 172 optimal weight: 2.9990 chunk 324 optimal weight: 4.9990 chunk 1169 optimal weight: 8.9990 chunk 489 optimal weight: 4.9990 chunk 1201 optimal weight: 1.9990 chunk 148 optimal weight: 10.0000 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 249 ASN ** F 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 GLN L 64 ASN M 170 ASN ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 84 ASN ** S 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 196 ASN V 35 ASN ** 5 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 206 ASN ** 5 289 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 174 HIS 7 298 GLN 9 134 ASN ** b 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 207 ASN ** e 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 65 HIS ** p 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 146 ASN ** s 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 298 GLN ** s 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 196 ASN ** AE 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 227 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AG 171 ASN ** AG 318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 80 ASN AO 103 ASN ** AR 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AT 51 ASN ** AV 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 358 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 56 HIS ** A1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 455 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3843 r_free = 0.3843 target = 0.158158 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 82)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.123079 restraints weight = 250047.291| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3387 r_free = 0.3387 target = 0.123028 restraints weight = 143196.060| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.123585 restraints weight = 103694.110| |-----------------------------------------------------------------------------| r_work (final): 0.3237 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8111 moved from start: 0.5423 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.179 166840 Z= 0.232 Angle : 0.691 59.200 237152 Z= 0.358 Chirality : 0.042 2.096 28018 Planarity : 0.005 0.185 21290 Dihedral : 21.351 179.855 51402 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 12.54 Ramachandran Plot: Outliers : 0.55 % Allowed : 6.32 % Favored : 93.13 % Rotamer: Outliers : 4.59 % Allowed : 24.87 % Favored : 70.54 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 1.15 % Cis-general : 0.17 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.08), residues: 12628 helix: 2.19 (0.07), residues: 4937 sheet: -0.81 (0.13), residues: 1484 loop : -1.32 (0.08), residues: 6207 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.091 0.002 TRPAV 198 HIS 0.014 0.001 HISAF 207 PHE 0.033 0.002 PHE k 33 TYR 0.047 0.002 TYRAR 219 ARG 0.036 0.000 ARG c 248 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 86771.25 seconds wall clock time: 1486 minutes 11.78 seconds (89171.78 seconds total)