Starting phenix.real_space_refine on Sun Mar 3 10:06:22 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jct_6615/03_2024/3jct_6615_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jct_6615/03_2024/3jct_6615.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.08 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jct_6615/03_2024/3jct_6615.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jct_6615/03_2024/3jct_6615.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jct_6615/03_2024/3jct_6615_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3jct_6615/03_2024/3jct_6615_updated.pdb" } resolution = 3.08 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.010 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 4 6.06 5 P 3408 5.49 5 Mg 2 5.21 5 S 224 5.16 5 C 85521 2.51 5 N 28581 2.21 5 O 38822 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 9": "NH1" <-> "NH2" Residue "A TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 37": "NH1" <-> "NH2" Residue "A TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 73": "OE1" <-> "OE2" Residue "A GLU 80": "OE1" <-> "OE2" Residue "A TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 117": "OE1" <-> "OE2" Residue "A GLU 143": "OE1" <-> "OE2" Residue "A ARG 149": "NH1" <-> "NH2" Residue "A ARG 190": "NH1" <-> "NH2" Residue "A ARG 193": "NH1" <-> "NH2" Residue "A ARG 200": "NH1" <-> "NH2" Residue "B GLU 7": "OE1" <-> "OE2" Residue "B GLU 71": "OE1" <-> "OE2" Residue "B GLU 74": "OE1" <-> "OE2" Residue "B TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 145": "OE1" <-> "OE2" Residue "B GLU 147": "OE1" <-> "OE2" Residue "B TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 190": "OE1" <-> "OE2" Residue "B GLU 197": "OE1" <-> "OE2" Residue "B GLU 210": "OE1" <-> "OE2" Residue "B TYR 314": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 316": "OE1" <-> "OE2" Residue "B TYR 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 352": "OE1" <-> "OE2" Residue "B GLU 353": "OE1" <-> "OE2" Residue "B ARG 369": "NH1" <-> "NH2" Residue "B GLU 375": "OE1" <-> "OE2" Residue "C ARG 3": "NH1" <-> "NH2" Residue "C GLU 14": "OE1" <-> "OE2" Residue "C GLU 63": "OE1" <-> "OE2" Residue "C ARG 69": "NH1" <-> "NH2" Residue "C GLU 117": "OE1" <-> "OE2" Residue "C TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 147": "OE1" <-> "OE2" Residue "C GLU 164": "OE1" <-> "OE2" Residue "C TYR 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 211": "OE1" <-> "OE2" Residue "C ARG 326": "NH1" <-> "NH2" Residue "D ARG 15": "NH1" <-> "NH2" Residue "D ARG 22": "NH1" <-> "NH2" Residue "D TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 117": "OE1" <-> "OE2" Residue "D GLU 133": "OE1" <-> "OE2" Residue "D ASP 137": "OD1" <-> "OD2" Residue "D PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 177": "OE1" <-> "OE2" Residue "D GLU 186": "OE1" <-> "OE2" Residue "D TYR 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 209": "OE1" <-> "OE2" Residue "D GLU 216": "OE1" <-> "OE2" Residue "D GLU 217": "OE1" <-> "OE2" Residue "D GLU 221": "OE1" <-> "OE2" Residue "D TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 237": "OE1" <-> "OE2" Residue "D PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 257": "OE1" <-> "OE2" Residue "D GLU 263": "OE1" <-> "OE2" Residue "D GLU 268": "OE1" <-> "OE2" Residue "E GLU 59": "OE1" <-> "OE2" Residue "E GLU 94": "OE1" <-> "OE2" Residue "E GLU 104": "OE1" <-> "OE2" Residue "E GLU 109": "OE1" <-> "OE2" Residue "E GLU 129": "OE1" <-> "OE2" Residue "E PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 29": "OE1" <-> "OE2" Residue "F ARG 30": "NH1" <-> "NH2" Residue "F GLU 46": "OE1" <-> "OE2" Residue "F GLU 56": "OE1" <-> "OE2" Residue "F GLU 59": "OE1" <-> "OE2" Residue "F TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 100": "NH1" <-> "NH2" Residue "F ARG 110": "NH1" <-> "NH2" Residue "F PHE 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 170": "OE1" <-> "OE2" Residue "F GLU 187": "OE1" <-> "OE2" Residue "F PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 234": "OE1" <-> "OE2" Residue "G GLU 54": "OE1" <-> "OE2" Residue "G PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 89": "OE1" <-> "OE2" Residue "G GLU 100": "OE1" <-> "OE2" Residue "G GLU 112": "OE1" <-> "OE2" Residue "G GLU 118": "OE1" <-> "OE2" Residue "G GLU 144": "OE1" <-> "OE2" Residue "G ARG 204": "NH1" <-> "NH2" Residue "G GLU 206": "OE1" <-> "OE2" Residue "G GLU 228": "OE1" <-> "OE2" Residue "H GLU 7": "OE1" <-> "OE2" Residue "H GLU 11": "OE1" <-> "OE2" Residue "H GLU 14": "OE1" <-> "OE2" Residue "H ARG 23": "NH1" <-> "NH2" Residue "H TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 91": "NH1" <-> "NH2" Residue "H TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 135": "OE1" <-> "OE2" Residue "H ASP 142": "OD1" <-> "OD2" Residue "H ARG 166": "NH1" <-> "NH2" Residue "H ARG 168": "NH1" <-> "NH2" Residue "H ARG 173": "NH1" <-> "NH2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 40": "OD1" <-> "OD2" Residue "I TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 75": "NH1" <-> "NH2" Residue "I ARG 104": "NH1" <-> "NH2" Residue "I GLU 115": "OE1" <-> "OE2" Residue "I GLU 120": "OE1" <-> "OE2" Residue "J GLU 15": "OE1" <-> "OE2" Residue "J GLU 25": "OE1" <-> "OE2" Residue "J GLU 38": "OE1" <-> "OE2" Residue "J ARG 51": "NH1" <-> "NH2" Residue "J TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 55": "NH1" <-> "NH2" Residue "J ARG 61": "NH1" <-> "NH2" Residue "J GLU 77": "OE1" <-> "OE2" Residue "J TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 108": "OE1" <-> "OE2" Residue "J PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 157": "OE1" <-> "OE2" Residue "J ASP 173": "OD1" <-> "OD2" Residue "K ARG 34": "NH1" <-> "NH2" Residue "K GLU 43": "OE1" <-> "OE2" Residue "K PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 71": "OE1" <-> "OE2" Residue "K GLU 72": "OE1" <-> "OE2" Residue "K PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 120": "OD1" <-> "OD2" Residue "K GLU 147": "OE1" <-> "OE2" Residue "K TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 170": "NH1" <-> "NH2" Residue "K ASP 183": "OD1" <-> "OD2" Residue "K ASP 184": "OD1" <-> "OD2" Residue "K TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 240": "NH1" <-> "NH2" Residue "K GLU 252": "OE1" <-> "OE2" Residue "K GLU 257": "OE1" <-> "OE2" Residue "K GLU 258": "OE1" <-> "OE2" Residue "K GLU 264": "OE1" <-> "OE2" Residue "K TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 277": "NH1" <-> "NH2" Residue "K ARG 285": "NH1" <-> "NH2" Residue "K GLU 302": "OE1" <-> "OE2" Residue "L PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 20": "OE1" <-> "OE2" Residue "L ARG 42": "NH1" <-> "NH2" Residue "L ARG 49": "NH1" <-> "NH2" Residue "L ARG 73": "NH1" <-> "NH2" Residue "L TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 107": "OE1" <-> "OE2" Residue "L GLU 134": "OE1" <-> "OE2" Residue "L GLU 136": "OE1" <-> "OE2" Residue "L GLU 155": "OE1" <-> "OE2" Residue "L ARG 171": "NH1" <-> "NH2" Residue "L GLU 176": "OE1" <-> "OE2" Residue "L GLU 194": "OE1" <-> "OE2" Residue "M GLU 16": "OE1" <-> "OE2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M GLU 92": "OE1" <-> "OE2" Residue "M ARG 108": "NH1" <-> "NH2" Residue "N ARG 20": "NH1" <-> "NH2" Residue "N GLU 29": "OE1" <-> "OE2" Residue "N TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 103": "OE1" <-> "OE2" Residue "N GLU 104": "OE1" <-> "OE2" Residue "N ASP 124": "OD1" <-> "OD2" Residue "O GLU 40": "OE1" <-> "OE2" Residue "O PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 100": "OE1" <-> "OE2" Residue "O GLU 150": "OE1" <-> "OE2" Residue "O TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 3": "NH1" <-> "NH2" Residue "P TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 31": "OE1" <-> "OE2" Residue "P GLU 40": "OE1" <-> "OE2" Residue "P ARG 56": "NH1" <-> "NH2" Residue "P GLU 103": "OE1" <-> "OE2" Residue "P ARG 126": "NH1" <-> "NH2" Residue "P GLU 140": "OE1" <-> "OE2" Residue "P GLU 155": "OE1" <-> "OE2" Residue "P GLU 162": "OE1" <-> "OE2" Residue "P ARG 181": "NH1" <-> "NH2" Residue "Q TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 92": "NH1" <-> "NH2" Residue "Q PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 5": "NH1" <-> "NH2" Residue "R ARG 62": "NH1" <-> "NH2" Residue "R GLU 72": "OE1" <-> "OE2" Residue "R ARG 104": "NH1" <-> "NH2" Residue "R ARG 110": "NH1" <-> "NH2" Residue "R GLU 126": "OE1" <-> "OE2" Residue "R GLU 152": "OE1" <-> "OE2" Residue "S GLU 6": "OE1" <-> "OE2" Residue "S TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 28": "NH1" <-> "NH2" Residue "S GLU 57": "OE1" <-> "OE2" Residue "S PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 117": "NH1" <-> "NH2" Residue "S GLU 128": "OE1" <-> "OE2" Residue "S TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 88": "NH1" <-> "NH2" Residue "T GLU 104": "OE1" <-> "OE2" Residue "T PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 108": "NH1" <-> "NH2" Residue "T ARG 139": "NH1" <-> "NH2" Residue "T TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 24": "OE1" <-> "OE2" Residue "U TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 58": "OE1" <-> "OE2" Residue "U ASP 91": "OD1" <-> "OD2" Residue "U PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 113": "OE1" <-> "OE2" Residue "U GLU 114": "OE1" <-> "OE2" Residue "V ASP 27": "OD1" <-> "OD2" Residue "V ARG 32": "NH1" <-> "NH2" Residue "V ARG 70": "NH1" <-> "NH2" Residue "V ARG 88": "NH1" <-> "NH2" Residue "V TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 31": "NH1" <-> "NH2" Residue "W TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 46": "OD1" <-> "OD2" Residue "W ARG 49": "NH1" <-> "NH2" Residue "W GLU 55": "OE1" <-> "OE2" Residue "W ARG 57": "NH1" <-> "NH2" Residue "W ARG 81": "NH1" <-> "NH2" Residue "W TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 166": "NH1" <-> "NH2" Residue "W ARG 198": "NH1" <-> "NH2" Residue "X TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 58": "OD1" <-> "OD2" Residue "X GLU 101": "OE1" <-> "OE2" Residue "X GLU 104": "OE1" <-> "OE2" Residue "X ARG 125": "NH1" <-> "NH2" Residue "X ARG 138": "NH1" <-> "NH2" Residue "X TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 38": "OE1" <-> "OE2" Residue "Y ARG 52": "NH1" <-> "NH2" Residue "Y GLU 67": "OE1" <-> "OE2" Residue "Y TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 121": "NH1" <-> "NH2" Residue "Z PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 31": "OE1" <-> "OE2" Residue "Z GLU 47": "OE1" <-> "OE2" Residue "Z PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 84": "NH1" <-> "NH2" Residue "Z GLU 90": "OE1" <-> "OE2" Residue "Z PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 102": "OE1" <-> "OE2" Residue "Z ARG 135": "NH1" <-> "NH2" Residue "a ARG 59": "NH1" <-> "NH2" Residue "a PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 97": "OE1" <-> "OE2" Residue "b ASP 7": "OD1" <-> "OD2" Residue "b ASP 19": "OD1" <-> "OD2" Residue "b ARG 24": "NH1" <-> "NH2" Residue "b ARG 27": "NH1" <-> "NH2" Residue "b ARG 34": "NH1" <-> "NH2" Residue "b ARG 43": "NH1" <-> "NH2" Residue "b PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 55": "OE1" <-> "OE2" Residue "b GLU 59": "OE1" <-> "OE2" Residue "b ARG 79": "NH1" <-> "NH2" Residue "b ASP 83": "OD1" <-> "OD2" Residue "b GLU 106": "OE1" <-> "OE2" Residue "b ARG 110": "NH1" <-> "NH2" Residue "b ARG 114": "NH1" <-> "NH2" Residue "b PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 135": "NH1" <-> "NH2" Residue "b ARG 144": "NH1" <-> "NH2" Residue "b GLU 151": "OE1" <-> "OE2" Residue "b ARG 154": "NH1" <-> "NH2" Residue "b ASP 164": "OD1" <-> "OD2" Residue "b ASP 191": "OD1" <-> "OD2" Residue "b ASP 193": "OD1" <-> "OD2" Residue "b PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 210": "OD1" <-> "OD2" Residue "b PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 220": "OD1" <-> "OD2" Residue "b GLU 230": "OE1" <-> "OE2" Residue "b GLU 231": "OE1" <-> "OE2" Residue "b GLU 258": "OE1" <-> "OE2" Residue "b PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 265": "OE1" <-> "OE2" Residue "b PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 296": "OE1" <-> "OE2" Residue "b ARG 302": "NH1" <-> "NH2" Residue "b GLU 316": "OE1" <-> "OE2" Residue "b GLU 325": "OE1" <-> "OE2" Residue "b GLU 326": "OE1" <-> "OE2" Residue "b ARG 332": "NH1" <-> "NH2" Residue "b GLU 337": "OE1" <-> "OE2" Residue "b GLU 345": "OE1" <-> "OE2" Residue "b ASP 370": "OD1" <-> "OD2" Residue "b PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 380": "OE1" <-> "OE2" Residue "b ASP 389": "OD1" <-> "OD2" Residue "b ASP 401": "OD1" <-> "OD2" Residue "b GLU 423": "OE1" <-> "OE2" Residue "b GLU 434": "OE1" <-> "OE2" Residue "b ASP 437": "OD1" <-> "OD2" Residue "b ASP 446": "OD1" <-> "OD2" Residue "b GLU 448": "OE1" <-> "OE2" Residue "b GLU 460": "OE1" <-> "OE2" Residue "b GLU 464": "OE1" <-> "OE2" Residue "b PHE 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 479": "OD1" <-> "OD2" Residue "b GLU 482": "OE1" <-> "OE2" Residue "b GLU 485": "OE1" <-> "OE2" Residue "b ASP 488": "OD1" <-> "OD2" Residue "b GLU 491": "OE1" <-> "OE2" Residue "b ARG 510": "NH1" <-> "NH2" Residue "b PHE 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 532": "OE1" <-> "OE2" Residue "b TYR 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 560": "OE1" <-> "OE2" Residue "b ASP 569": "OD1" <-> "OD2" Residue "b ARG 613": "NH1" <-> "NH2" Residue "b ARG 615": "NH1" <-> "NH2" Residue "b ASP 623": "OD1" <-> "OD2" Residue "b ARG 624": "NH1" <-> "NH2" Residue "b ASP 645": "OD1" <-> "OD2" Residue "b ARG 647": "NH1" <-> "NH2" Residue "c ARG 52": "NH1" <-> "NH2" Residue "c GLU 57": "OE1" <-> "OE2" Residue "c TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 76": "OE1" <-> "OE2" Residue "d ASP 48": "OD1" <-> "OD2" Residue "d GLU 54": "OE1" <-> "OE2" Residue "d GLU 68": "OE1" <-> "OE2" Residue "d TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 70": "NH1" <-> "NH2" Residue "d ARG 79": "NH1" <-> "NH2" Residue "d GLU 82": "OE1" <-> "OE2" Residue "d GLU 83": "OE1" <-> "OE2" Residue "d GLU 94": "OE1" <-> "OE2" Residue "d GLU 111": "OE1" <-> "OE2" Residue "e ASP 23": "OD1" <-> "OD2" Residue "e PHE 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 3": "OE1" <-> "OE2" Residue "f ARG 48": "NH1" <-> "NH2" Residue "f ARG 60": "NH1" <-> "NH2" Residue "f PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 96": "OE1" <-> "OE2" Residue "g GLU 97": "OE1" <-> "OE2" Residue "g GLU 107": "OE1" <-> "OE2" Residue "h GLU 15": "OE1" <-> "OE2" Residue "h GLU 30": "OE1" <-> "OE2" Residue "h TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 105": "NH1" <-> "NH2" Residue "i PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 89": "OE1" <-> "OE2" Residue "j ARG 63": "NH1" <-> "NH2" Residue "k GLU 4": "OE1" <-> "OE2" Residue "k PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 19": "OD1" <-> "OD2" Residue "k TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 7": "OE1" <-> "OE2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 47": "OE1" <-> "OE2" Residue "m ARG 49": "NH1" <-> "NH2" Residue "m PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 74": "OD1" <-> "OD2" Residue "m ARG 76": "NH1" <-> "NH2" Residue "m ARG 82": "NH1" <-> "NH2" Residue "m GLU 98": "OE1" <-> "OE2" Residue "m TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 110": "NH1" <-> "NH2" Residue "m ASP 122": "OD1" <-> "OD2" Residue "m ASP 124": "OD1" <-> "OD2" Residue "m ASP 139": "OD1" <-> "OD2" Residue "m PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 147": "NH1" <-> "NH2" Residue "m ARG 149": "NH1" <-> "NH2" Residue "m GLU 166": "OE1" <-> "OE2" Residue "m PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 214": "OE1" <-> "OE2" Residue "m ARG 238": "NH1" <-> "NH2" Residue "m GLU 243": "OE1" <-> "OE2" Residue "m GLU 249": "OE1" <-> "OE2" Residue "m GLU 280": "OE1" <-> "OE2" Residue "m PHE 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 312": "OD1" <-> "OD2" Residue "m GLU 349": "OE1" <-> "OE2" Residue "m ASP 377": "OD1" <-> "OD2" Residue "m GLU 380": "OE1" <-> "OE2" Residue "m PHE 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 391": "OE1" <-> "OE2" Residue "m GLU 413": "OE1" <-> "OE2" Residue "m GLU 426": "OE1" <-> "OE2" Residue "m GLU 429": "OE1" <-> "OE2" Residue "m ARG 437": "NH1" <-> "NH2" Residue "m GLU 443": "OE1" <-> "OE2" Residue "m ARG 459": "NH1" <-> "NH2" Residue "n ARG 2": "NH1" <-> "NH2" Residue "n ARG 13": "NH1" <-> "NH2" Residue "n ARG 18": "NH1" <-> "NH2" Residue "n ASP 31": "OD1" <-> "OD2" Residue "n ARG 34": "NH1" <-> "NH2" Residue "n PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 88": "NH1" <-> "NH2" Residue "n ARG 92": "NH1" <-> "NH2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 104": "NH1" <-> "NH2" Residue "n GLU 107": "OE1" <-> "OE2" Residue "n ARG 109": "NH1" <-> "NH2" Residue "n PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 131": "OD1" <-> "OD2" Residue "n PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 174": "NH1" <-> "NH2" Residue "n GLU 207": "OE1" <-> "OE2" Residue "n ASP 214": "OD1" <-> "OD2" Residue "n ASP 249": "OD1" <-> "OD2" Residue "n TYR 352": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 353": "OD1" <-> "OD2" Residue "n PHE 360": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 369": "NH1" <-> "NH2" Residue "n ASP 374": "OD1" <-> "OD2" Residue "n GLU 377": "OE1" <-> "OE2" Residue "n GLU 390": "OE1" <-> "OE2" Residue "n ASP 394": "OD1" <-> "OD2" Residue "n ASP 413": "OD1" <-> "OD2" Residue "n ARG 414": "NH1" <-> "NH2" Residue "n ARG 424": "NH1" <-> "NH2" Residue "n TYR 426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 97": "NH1" <-> "NH2" Residue "o ARG 121": "NH1" <-> "NH2" Residue "o TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 174": "OE1" <-> "OE2" Residue "o GLU 186": "OE1" <-> "OE2" Residue "o ARG 207": "NH1" <-> "NH2" Residue "o PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 36": "NH1" <-> "NH2" Residue "p PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 91": "OE1" <-> "OE2" Residue "q ASP 183": "OD1" <-> "OD2" Residue "q GLU 188": "OE1" <-> "OE2" Residue "q ARG 203": "NH1" <-> "NH2" Residue "q ASP 208": "OD1" <-> "OD2" Residue "q PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 241": "OE1" <-> "OE2" Residue "q GLU 245": "OE1" <-> "OE2" Residue "q ARG 248": "NH1" <-> "NH2" Residue "q GLU 249": "OE1" <-> "OE2" Residue "q ARG 252": "NH1" <-> "NH2" Residue "q ARG 263": "NH1" <-> "NH2" Residue "q GLU 267": "OE1" <-> "OE2" Residue "q ASP 270": "OD1" <-> "OD2" Residue "q TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 391": "OD1" <-> "OD2" Residue "q GLU 392": "OE1" <-> "OE2" Residue "q ASP 404": "OD1" <-> "OD2" Residue "q ARG 421": "NH1" <-> "NH2" Residue "q ARG 432": "NH1" <-> "NH2" Residue "q TYR 441": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 447": "OE1" <-> "OE2" Residue "q ASP 453": "OD1" <-> "OD2" Residue "q PHE 454": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 9": "NH1" <-> "NH2" Residue "r ARG 30": "NH1" <-> "NH2" Residue "r GLU 31": "OE1" <-> "OE2" Residue "r TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 126": "NH1" <-> "NH2" Residue "r GLU 131": "OE1" <-> "OE2" Residue "r ARG 149": "NH1" <-> "NH2" Residue "r PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 188": "OE1" <-> "OE2" Residue "r GLU 227": "OE1" <-> "OE2" Residue "r ARG 251": "NH1" <-> "NH2" Residue "s ARG 2": "NH1" <-> "NH2" Residue "s ARG 6": "NH1" <-> "NH2" Residue "s ARG 75": "NH1" <-> "NH2" Residue "t PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 74": "NH1" <-> "NH2" Residue "t ARG 77": "NH1" <-> "NH2" Residue "t GLU 89": "OE1" <-> "OE2" Residue "t ARG 130": "NH1" <-> "NH2" Residue "t ASP 136": "OD1" <-> "OD2" Residue "t ARG 146": "NH1" <-> "NH2" Residue "t ARG 148": "NH1" <-> "NH2" Residue "t PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 170": "OE1" <-> "OE2" Residue "t TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 205": "NH1" <-> "NH2" Residue "t ARG 211": "NH1" <-> "NH2" Residue "t ARG 213": "NH1" <-> "NH2" Residue "t GLU 219": "OE1" <-> "OE2" Residue "t GLU 223": "OE1" <-> "OE2" Residue "t GLU 236": "OE1" <-> "OE2" Residue "t GLU 237": "OE1" <-> "OE2" Residue "t GLU 248": "OE1" <-> "OE2" Residue "t GLU 253": "OE1" <-> "OE2" Residue "t PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 299": "NH1" <-> "NH2" Residue "t ASP 313": "OD1" <-> "OD2" Residue "u ARG 2": "NH1" <-> "NH2" Residue "u TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 23": "NH1" <-> "NH2" Residue "u GLU 28": "OE1" <-> "OE2" Residue "u PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 33": "NH1" <-> "NH2" Residue "u ARG 43": "NH1" <-> "NH2" Residue "u ARG 44": "NH1" <-> "NH2" Residue "u ARG 56": "NH1" <-> "NH2" Residue "u ARG 75": "NH1" <-> "NH2" Residue "u ARG 80": "NH1" <-> "NH2" Residue "u ARG 83": "NH1" <-> "NH2" Residue "u ARG 105": "NH1" <-> "NH2" Residue "u PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 111": "NH1" <-> "NH2" Residue "u ARG 113": "NH1" <-> "NH2" Residue "u ASP 119": "OD1" <-> "OD2" Residue "u ARG 122": "NH1" <-> "NH2" Residue "v PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 225": "OE1" <-> "OE2" Residue "v ASP 270": "OD1" <-> "OD2" Residue "v ASP 298": "OD1" <-> "OD2" Residue "w TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 101": "NH1" <-> "NH2" Residue "w GLU 102": "OE1" <-> "OE2" Residue "w PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 128": "NH1" <-> "NH2" Residue "w ASP 135": "OD1" <-> "OD2" Residue "w GLU 136": "OE1" <-> "OE2" Residue "w TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 175": "OD1" <-> "OD2" Residue "x PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 40": "OD1" <-> "OD2" Residue "x GLU 62": "OE1" <-> "OE2" Residue "x PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 207": "OD1" <-> "OD2" Residue "x TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 351": "OE1" <-> "OE2" Residue "x PHE 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 416": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 423": "OD1" <-> "OD2" Residue "x ASP 465": "OD1" <-> "OD2" Residue "x TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 44": "OD1" <-> "OD2" Residue "y GLU 80": "OE1" <-> "OE2" Residue "y ARG 85": "NH1" <-> "NH2" Residue "y GLU 98": "OE1" <-> "OE2" Residue "y ARG 100": "NH1" <-> "NH2" Residue "y TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 122": "OD1" <-> "OD2" Residue "y TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 219": "OE1" <-> "OE2" Residue "y ASP 238": "OD1" <-> "OD2" Residue "z ARG 6": "NH1" <-> "NH2" Residue "z PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "4 GLU 22": "OE1" <-> "OE2" Residue "4 ARG 29": "NH1" <-> "NH2" Residue "4 TYR 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 75": "NH1" <-> "NH2" Residue "4 GLU 77": "OE1" <-> "OE2" Residue "4 TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 98": "OD1" <-> "OD2" Residue "4 PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 134": "NH1" <-> "NH2" Residue "4 ASP 137": "OD1" <-> "OD2" Residue "4 ASP 148": "OD1" <-> "OD2" Residue "4 GLU 153": "OE1" <-> "OE2" Residue "4 ASP 182": "OD1" <-> "OD2" Residue "4 GLU 205": "OE1" <-> "OE2" Residue "4 ARG 224": "NH1" <-> "NH2" Residue "4 ARG 232": "NH1" <-> "NH2" Residue "4 TYR 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 243": "NH1" <-> "NH2" Residue "4 TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 360": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 362": "NH1" <-> "NH2" Residue "4 ASP 363": "OD1" <-> "OD2" Residue "4 ASP 383": "OD1" <-> "OD2" Residue "4 PHE 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 406": "OE1" <-> "OE2" Residue "4 GLU 407": "OE1" <-> "OE2" Residue "4 GLU 425": "OE1" <-> "OE2" Residue "4 GLU 434": "OE1" <-> "OE2" Residue "4 PHE 554": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 571": "OE1" <-> "OE2" Residue "5 PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 59": "OE1" <-> "OE2" Residue "5 ARG 72": "NH1" <-> "NH2" Residue "5 GLU 81": "OE1" <-> "OE2" Residue "5 GLU 90": "OE1" <-> "OE2" Residue "5 TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 93": "OE1" <-> "OE2" Residue "5 ARG 94": "NH1" <-> "NH2" Residue "5 ARG 108": "NH1" <-> "NH2" Residue "5 GLU 111": "OE1" <-> "OE2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 156562 Number of models: 1 Model: "" Number of chains: 64 Chain: "A" Number of atoms: 1634 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1634 Classifications: {'peptide': 213} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 201} Chain: "B" Number of atoms: 3081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 386, 3081 Classifications: {'peptide': 386} Link IDs: {'PCIS': 2, 'PTRANS': 12, 'TRANS': 371} Chain: "C" Number of atoms: 2749 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 2749 Classifications: {'peptide': 361} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 343} Chain: "D" Number of atoms: 2211 Number of conformers: 1 Conformer: "" Number of residues, atoms: 276, 2211 Classifications: {'peptide': 276} Link IDs: {'CIS': 2, 'PTRANS': 10, 'TRANS': 263} Chain breaks: 1 Chain: "E" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1239 Classifications: {'peptide': 156} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 147} Chain breaks: 1 Chain: "F" Number of atoms: 1784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1784 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 10, 'TRANS': 211} Chain: "G" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1817 Classifications: {'peptide': 233} Link IDs: {'CIS': 1, 'PTRANS': 12, 'TRANS': 219} Chain: "H" Number of atoms: 1518 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1518 Classifications: {'peptide': 191} Link IDs: {'CIS': 2, 'PTRANS': 4, 'TRANS': 184} Chain: "I" Number of atoms: 1059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1059 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 4, 'TRANS': 126} Chain: "J" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 169, 1353 Classifications: {'peptide': 169} Link IDs: {'PTRANS': 5, 'TRANS': 163} Chain: "K" Number of atoms: 2064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 256, 2064 Classifications: {'peptide': 256} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 244} Chain breaks: 1 Chain: "L" Number of atoms: 1499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1499 Classifications: {'peptide': 187} Link IDs: {'PTRANS': 8, 'TRANS': 178} Chain: "M" Number of atoms: 1059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1059 Classifications: {'peptide': 137} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 131} Chain: "N" Number of atoms: 1720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1720 Classifications: {'peptide': 203} Link IDs: {'PTRANS': 7, 'TRANS': 195} Chain: "O" Number of atoms: 1555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1555 Classifications: {'peptide': 197} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 188} Chain: "P" Number of atoms: 1442 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1442 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 5, 'TRANS': 177} Chain: "Q" Number of atoms: 1035 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1035 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 7, 'TRANS': 126} Chain: "R" Number of atoms: 1258 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1258 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 2, 'TRANS': 153} Chain: "S" Number of atoms: 1437 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1437 Classifications: {'peptide': 171} Link IDs: {'CIS': 2, 'PTRANS': 7, 'TRANS': 161} Chain: "T" Number of atoms: 943 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 943 Classifications: {'peptide': 119} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 112} Chain breaks: 1 Chain: "U" Number of atoms: 844 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 844 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 3, 'TRANS': 102} Chain: "V" Number of atoms: 1003 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1003 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "W" Number of atoms: 1885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1885 Classifications: {'peptide': 234} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 222} Chain: "X" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1100 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 6, 'TRANS': 134} Chain: "Y" Number of atoms: 993 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 993 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain: "Z" Number of atoms: 1092 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1092 Classifications: {'peptide': 135} Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 127} Chain: "a" Number of atoms: 735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 735 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 5, 'TRANS': 87} Chain: "b" Number of atoms: 5185 Number of conformers: 1 Conformer: "" Number of residues, atoms: 642, 5185 Classifications: {'peptide': 642} Link IDs: {'CIS': 1, 'PTRANS': 24, 'TRANS': 616} Chain breaks: 1 Chain: "c" Number of atoms: 743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 743 Classifications: {'peptide': 97} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 95} Chain: "d" Number of atoms: 873 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 873 Classifications: {'peptide': 107} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 102} Chain: "e" Number of atoms: 1020 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1020 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "f" Number of atoms: 850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 850 Classifications: {'peptide': 106} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 101} Chain: "g" Number of atoms: 881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 881 Classifications: {'peptide': 112} Link IDs: {'PTRANS': 4, 'TRANS': 107} Chain: "h" Number of atoms: 969 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 969 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 4, 'TRANS': 114} Chain: "i" Number of atoms: 771 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 771 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 3, 'TRANS': 95} Chain: "j" Number of atoms: 681 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 681 Classifications: {'peptide': 87} Link IDs: {'PCIS': 1, 'PTRANS': 1, 'TRANS': 84} Chain: "k" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 612 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 3, 'TRANS': 73} Chain: "l" Number of atoms: 436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 436 Classifications: {'peptide': 50} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "m" Number of atoms: 3774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 469, 3774 Classifications: {'peptide': 469} Link IDs: {'CIS': 8, 'PTRANS': 22, 'TRANS': 438} Chain breaks: 1 Chain: "n" Number of atoms: 3030 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 3030 Classifications: {'peptide': 371} Link IDs: {'CIS': 4, 'PCIS': 2, 'PTRANS': 19, 'TRANS': 345} Chain breaks: 2 Chain: "o" Number of atoms: 1107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1107 Classifications: {'peptide': 133} Link IDs: {'CIS': 2, 'PTRANS': 3, 'TRANS': 127} Chain: "p" Number of atoms: 694 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 694 Classifications: {'peptide': 91} Link IDs: {'TRANS': 90} Chain: "q" Number of atoms: 1514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1514 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 8, 'TRANS': 174} Chain breaks: 1 Chain: "r" Number of atoms: 1860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1860 Classifications: {'peptide': 230} Link IDs: {'PTRANS': 10, 'TRANS': 219} Chain breaks: 2 Chain: "s" Number of atoms: 573 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 573 Classifications: {'peptide': 69} Link IDs: {'PTRANS': 3, 'TRANS': 65} Chain breaks: 1 Chain: "t" Number of atoms: 2306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2306 Classifications: {'peptide': 287} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 9, 'TRANS': 275} Chain breaks: 1 Chain: "u" Number of atoms: 1265 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1265 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 5, 'TRANS': 144} Chain: "v" Number of atoms: 2318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2318 Classifications: {'peptide': 287} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 273} Chain breaks: 1 Chain: "w" Number of atoms: 1448 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1448 Classifications: {'peptide': 182} Link IDs: {'CIS': 1, 'PTRANS': 12, 'TRANS': 168} Chain breaks: 1 Chain: "x" Number of atoms: 3807 Number of conformers: 1 Conformer: "" Number of residues, atoms: 488, 3807 Classifications: {'peptide': 488} Link IDs: {'CIS': 1, 'PTRANS': 25, 'TRANS': 461} Chain breaks: 5 Chain: "y" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1849 Classifications: {'peptide': 244} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 234} Chain: "z" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 444 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain: "1" Number of atoms: 65427 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3058, 65427 Classifications: {'RNA': 3058} Modifications used: {'rna2p_pur': 347, 'rna2p_pyr': 261, 'rna3p_pur': 1354, 'rna3p_pyr': 1096} Link IDs: {'rna2p': 608, 'rna3p': 2449} Chain breaks: 9 Chain: "2" Number of atoms: 3353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 3353 Classifications: {'RNA': 158} Modifications used: {'rna2p_pur': 17, 'rna2p_pyr': 16, 'rna3p_pur': 61, 'rna3p_pyr': 64} Link IDs: {'rna2p': 32, 'rna3p': 125} Chain: "3" Number of atoms: 2579 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 2579 Classifications: {'RNA': 121} Modifications used: {'rna2p_pur': 6, 'rna2p_pyr': 7, 'rna3p_pur': 57, 'rna3p_pyr': 51} Link IDs: {'rna2p': 12, 'rna3p': 108} Chain: "4" Number of atoms: 3999 Number of conformers: 1 Conformer: "" Number of residues, atoms: 516, 3999 Classifications: {'peptide': 516} Link IDs: {'CIS': 2, 'PTRANS': 25, 'TRANS': 488} Chain breaks: 3 Chain: "5" Number of atoms: 645 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 645 Classifications: {'peptide': 73} Link IDs: {'TRANS': 72} Chain: "6" Number of atoms: 1370 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 1370 Classifications: {'RNA': 65} Modifications used: {'rna2p_pur': 8, 'rna2p_pyr': 17, 'rna3p_pur': 21, 'rna3p_pyr': 19} Link IDs: {'rna2p': 24, 'rna3p': 40} Chain breaks: 1 Chain: "I" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "b" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "j" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "m" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "p" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "u" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 16457 SG CYS I 51 131.225 186.799 125.493 1.00118.86 S ATOM 16481 SG CYS I 54 135.190 184.306 124.744 1.00127.53 S ATOM 51537 SG CYS j 19 166.393 112.738 175.545 1.00 68.30 S ATOM 51562 SG CYS j 22 166.875 110.494 172.611 1.00 65.73 S ATOM 51662 SG CYS j 34 163.469 111.420 172.819 1.00 59.10 S ATOM 51680 SG CYS j 37 164.977 109.014 175.574 1.00 56.22 S ATOM 61351 SG CYS p 39 125.598 162.533 194.498 1.00101.58 S ATOM 61374 SG CYS p 42 127.233 165.554 196.063 1.00 98.84 S ATOM 68286 SG CYS u 36 151.863 178.071 105.811 1.00 92.99 S Residues with excluded nonbonded symmetry interactions: 197 residue: pdb=" N VAL O 3 " occ=0.50 ... (5 atoms not shown) pdb=" CG2 VAL O 3 " occ=0.50 residue: pdb=" N GLU O 4 " occ=0.50 ... (7 atoms not shown) pdb=" OE2 GLU O 4 " occ=0.50 residue: pdb=" N PRO O 5 " occ=0.50 ... (5 atoms not shown) pdb=" CD PRO O 5 " occ=0.50 residue: pdb=" N VAL O 6 " occ=0.50 ... (5 atoms not shown) pdb=" CG2 VAL O 6 " occ=0.50 residue: pdb=" N VAL O 7 " occ=0.50 ... (5 atoms not shown) pdb=" CG2 VAL O 7 " occ=0.50 residue: pdb=" N VAL O 8 " occ=0.50 ... (5 atoms not shown) pdb=" CG2 VAL O 8 " occ=0.50 residue: pdb=" N ILE O 9 " occ=0.50 ... (6 atoms not shown) pdb=" CD1 ILE O 9 " occ=0.50 residue: pdb=" N ASP O 10 " occ=0.50 ... (6 atoms not shown) pdb=" OD2 ASP O 10 " occ=0.50 residue: pdb=" N GLY O 11 " occ=0.50 ... (2 atoms not shown) pdb=" O GLY O 11 " occ=0.50 residue: pdb=" N LYS O 12 " occ=0.50 ... (7 atoms not shown) pdb=" NZ LYS O 12 " occ=0.50 residue: pdb=" N GLY O 13 " occ=0.50 ... (2 atoms not shown) pdb=" O GLY O 13 " occ=0.50 residue: pdb=" N HIS O 14 " occ=0.50 ... (8 atoms not shown) pdb=" NE2 HIS O 14 " occ=0.50 ... (remaining 185 not shown) Time building chain proxies: 56.51, per 1000 atoms: 0.36 Number of scatterers: 156562 At special positions: 0 Unit cell: (273.24, 233.64, 326.04, 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 4 29.99 S 224 16.00 P 3408 15.00 Mg 2 11.99 O 38822 8.00 N 28581 7.00 C 85521 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS g 44 " - pdb=" SG CYS g 47 " distance=2.69 Simple disulfide: pdb=" SG CYS g 44 " - pdb=" SG CYS g 81 " distance=2.05 Simple disulfide: pdb=" SG CYS g 47 " - pdb=" SG CYS g 81 " distance=2.01 Simple disulfide: pdb=" SG CYS g 47 " - pdb=" SG CYS g 84 " distance=2.03 Simple disulfide: pdb=" SG CYS u 6 " - pdb=" SG CYS u 9 " distance=2.05 Simple disulfide: pdb=" SG CYS u 9 " - pdb=" SG CYS u 32 " distance=2.05 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: 52.83 Conformation dependent library (CDL) restraints added in 11.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN I 201 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 51 " pdb="ZN ZN I 201 " - pdb=" NE2 HIS I 67 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 54 " pdb=" ZN j 100 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 37 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 22 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 19 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 34 " pdb=" ZN p 501 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 42 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 39 " pdb=" ZN u 201 " pdb="ZN ZN u 201 " - pdb=" SG CYS u 36 " Number of angles added : 6 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 19754 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: 366 helices and 92 sheets defined 44.6% alpha, 13.4% beta 880 base pairs and 1723 stacking pairs defined. Time for finding SS restraints: 78.34 Creating SS restraints... Processing helix chain 'A' and resid 5 through 13 removed outlier: 4.197A pdb=" N GLY A 11 " --> pdb=" O ASN A 7 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N ALA A 12 " --> pdb=" O GLN A 8 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLY A 13 " --> pdb=" O ARG A 9 " (cutoff:3.500A) Processing helix chain 'A' and resid 33 through 39 Processing helix chain 'A' and resid 103 through 108 removed outlier: 3.835A pdb=" N VAL A 107 " --> pdb=" O PRO A 103 " (cutoff:3.500A) Proline residue: A 108 - end of helix No H-bonds generated for 'chain 'A' and resid 103 through 108' Processing helix chain 'A' and resid 181 through 193 removed outlier: 3.690A pdb=" N LEU A 191 " --> pdb=" O HIS A 187 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS A 192 " --> pdb=" O LYS A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 200 through 205 removed outlier: 3.778A pdb=" N MET A 204 " --> pdb=" O ARG A 200 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N ASN A 205 " --> pdb=" O GLY A 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 200 through 205' Processing helix chain 'A' and resid 173 through 178 removed outlier: 3.800A pdb=" N LYS A 177 " --> pdb=" O ARG A 174 " (cutoff:3.500A) Proline residue: A 178 - end of helix Processing helix chain 'B' and resid 111 through 120 removed outlier: 5.099A pdb=" N LYS B 120 " --> pdb=" O ARG B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 128 through 138 removed outlier: 4.662A pdb=" N LYS B 132 " --> pdb=" O LYS B 128 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N TYR B 133 " --> pdb=" O ALA B 129 " (cutoff:3.500A) Processing helix chain 'B' and resid 141 through 154 removed outlier: 4.360A pdb=" N GLU B 145 " --> pdb=" O GLY B 141 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 170 removed outlier: 3.741A pdb=" N THR B 169 " --> pdb=" O GLN B 165 " (cutoff:3.500A) Proline residue: B 170 - end of helix No H-bonds generated for 'chain 'B' and resid 165 through 170' Processing helix chain 'B' and resid 187 through 199 Processing helix chain 'B' and resid 204 through 209 removed outlier: 4.393A pdb=" N VAL B 208 " --> pdb=" O ALA B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 233 removed outlier: 3.654A pdb=" N TRP B 233 " --> pdb=" O VAL B 229 " (cutoff:3.500A) Processing helix chain 'B' and resid 347 through 352 removed outlier: 5.259A pdb=" N LEU B 351 " --> pdb=" O SER B 347 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLU B 352 " --> pdb=" O ARG B 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 347 through 352' Processing helix chain 'B' and resid 372 through 381 Processing helix chain 'C' and resid 31 through 46 removed outlier: 3.519A pdb=" N SER C 41 " --> pdb=" O THR C 37 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASN C 45 " --> pdb=" O SER C 41 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N LYS C 46 " --> pdb=" O VAL C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 114 through 132 removed outlier: 4.079A pdb=" N ALA C 130 " --> pdb=" O ILE C 126 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N VAL C 131 " --> pdb=" O ALA C 127 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N ALA C 132 " --> pdb=" O ALA C 128 " (cutoff:3.500A) Processing helix chain 'C' and resid 133 through 139 Processing helix chain 'C' and resid 154 through 159 removed outlier: 4.696A pdb=" N SER C 158 " --> pdb=" O THR C 154 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ILE C 159 " --> pdb=" O ASP C 155 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 154 through 159' Processing helix chain 'C' and resid 161 through 173 Processing helix chain 'C' and resid 174 through 185 removed outlier: 3.551A pdb=" N VAL C 181 " --> pdb=" O ASP C 177 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU C 182 " --> pdb=" O LEU C 178 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LYS C 183 " --> pdb=" O LEU C 179 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N LYS C 185 " --> pdb=" O VAL C 181 " (cutoff:3.500A) Processing helix chain 'C' and resid 191 through 196 removed outlier: 3.801A pdb=" N ARG C 195 " --> pdb=" O LYS C 191 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ASN C 196 " --> pdb=" O GLY C 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 191 through 196' Processing helix chain 'C' and resid 214 through 221 removed outlier: 4.538A pdb=" N ASN C 221 " --> pdb=" O LYS C 217 " (cutoff:3.500A) Processing helix chain 'C' and resid 234 through 239 Processing helix chain 'C' and resid 251 through 262 removed outlier: 3.568A pdb=" N THR C 256 " --> pdb=" O GLU C 252 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASP C 259 " --> pdb=" O PHE C 255 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLN C 260 " --> pdb=" O THR C 256 " (cutoff:3.500A) Processing helix chain 'C' and resid 285 through 292 removed outlier: 3.561A pdb=" N ILE C 289 " --> pdb=" O ASP C 285 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N SER C 292 " --> pdb=" O ARG C 288 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 299 removed outlier: 3.672A pdb=" N SER C 297 " --> pdb=" O SER C 293 " (cutoff:3.500A) Processing helix chain 'C' and resid 320 through 328 removed outlier: 3.842A pdb=" N LEU C 327 " --> pdb=" O VAL C 323 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ASN C 328 " --> pdb=" O LEU C 324 " (cutoff:3.500A) Processing helix chain 'C' and resid 329 through 338 removed outlier: 4.383A pdb=" N VAL C 333 " --> pdb=" O PRO C 329 " (cutoff:3.500A) Processing helix chain 'C' and resid 352 through 361 Processing helix chain 'D' and resid 9 through 16 Processing helix chain 'D' and resid 20 through 26 removed outlier: 5.037A pdb=" N GLY D 26 " --> pdb=" O ARG D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 39 removed outlier: 3.724A pdb=" N ARG D 33 " --> pdb=" O ASP D 29 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS D 34 " --> pdb=" O TYR D 30 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ARG D 35 " --> pdb=" O TYR D 31 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N THR D 38 " --> pdb=" O LYS D 34 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N GLN D 39 " --> pdb=" O ARG D 35 " (cutoff:3.500A) Processing helix chain 'D' and resid 79 through 87 removed outlier: 4.008A pdb=" N LEU D 83 " --> pdb=" O TYR D 79 " (cutoff:3.500A) Proline residue: D 84 - end of helix Processing helix chain 'D' and resid 94 through 114 removed outlier: 3.653A pdb=" N LEU D 104 " --> pdb=" O ALA D 100 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA D 106 " --> pdb=" O GLY D 102 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N ARG D 107 " --> pdb=" O LEU D 103 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 170 Processing helix chain 'D' and resid 191 through 201 Processing helix chain 'D' and resid 202 through 215 removed outlier: 3.944A pdb=" N ASP D 215 " --> pdb=" O LEU D 211 " (cutoff:3.500A) Processing helix chain 'D' and resid 216 through 223 removed outlier: 3.651A pdb=" N GLU D 221 " --> pdb=" O GLU D 217 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N PHE D 223 " --> pdb=" O PHE D 219 " (cutoff:3.500A) Processing helix chain 'D' and resid 224 through 230 Processing helix chain 'D' and resid 233 through 251 removed outlier: 3.644A pdb=" N ASP D 238 " --> pdb=" O ASP D 234 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLU D 245 " --> pdb=" O THR D 241 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG D 248 " --> pdb=" O HIS D 244 " (cutoff:3.500A) Proline residue: D 251 - end of helix Processing helix chain 'D' and resid 261 through 274 removed outlier: 4.421A pdb=" N TYR D 272 " --> pdb=" O GLU D 268 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG D 273 " --> pdb=" O SER D 269 " (cutoff:3.500A) removed outlier: 5.845A pdb=" N GLN D 274 " --> pdb=" O LYS D 270 " (cutoff:3.500A) Processing helix chain 'D' and resid 278 through 293 Processing helix chain 'E' and resid 80 through 85 removed outlier: 4.105A pdb=" N VAL E 84 " --> pdb=" O ASN E 80 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE E 85 " --> pdb=" O ALA E 81 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 80 through 85' Processing helix chain 'E' and resid 102 through 107 removed outlier: 3.838A pdb=" N ALA E 107 " --> pdb=" O VAL E 103 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 150 removed outlier: 3.641A pdb=" N ALA E 144 " --> pdb=" O VAL E 140 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU E 148 " --> pdb=" O ALA E 144 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 162 removed outlier: 5.418A pdb=" N SER E 162 " --> pdb=" O TYR E 158 " (cutoff:3.500A) Processing helix chain 'F' and resid 26 through 73 removed outlier: 4.746A pdb=" N ARG F 30 " --> pdb=" O VAL F 26 " (cutoff:3.500A) Processing helix chain 'F' and resid 96 through 107 removed outlier: 3.557A pdb=" N VAL F 102 " --> pdb=" O LYS F 98 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLN F 104 " --> pdb=" O ARG F 100 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU F 105 " --> pdb=" O LYS F 101 " (cutoff:3.500A) Processing helix chain 'F' and resid 120 through 131 removed outlier: 3.541A pdb=" N GLU F 125 " --> pdb=" O LYS F 121 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LEU F 126 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU F 127 " --> pdb=" O THR F 123 " (cutoff:3.500A) Processing helix chain 'F' and resid 140 through 151 Processing helix chain 'F' and resid 165 through 174 removed outlier: 3.864A pdb=" N ILE F 169 " --> pdb=" O ASP F 165 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASN F 172 " --> pdb=" O ILE F 168 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 191 Processing helix chain 'F' and resid 194 through 203 removed outlier: 5.246A pdb=" N TRP F 203 " --> pdb=" O ASN F 199 " (cutoff:3.500A) Processing helix chain 'F' and resid 234 through 244 removed outlier: 4.350A pdb=" N LYS F 238 " --> pdb=" O GLU F 234 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N SER F 242 " --> pdb=" O LYS F 238 " (cutoff:3.500A) Processing helix chain 'G' and resid 53 through 69 removed outlier: 3.575A pdb=" N ILE G 67 " --> pdb=" O LYS G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 81 removed outlier: 4.487A pdb=" N ALA G 76 " --> pdb=" O PRO G 72 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN G 77 " --> pdb=" O PRO G 73 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N PHE G 78 " --> pdb=" O THR G 74 " (cutoff:3.500A) removed outlier: 7.885A pdb=" N GLN G 79 " --> pdb=" O ILE G 75 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N TYR G 80 " --> pdb=" O ALA G 76 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N THR G 81 " --> pdb=" O GLN G 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 72 through 81' Processing helix chain 'G' and resid 83 through 98 removed outlier: 3.729A pdb=" N LEU G 93 " --> pdb=" O GLU G 89 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LYS G 96 " --> pdb=" O LYS G 92 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TYR G 97 " --> pdb=" O LEU G 93 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 119 removed outlier: 3.533A pdb=" N ALA G 113 " --> pdb=" O LEU G 109 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA G 114 " --> pdb=" O THR G 110 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA G 117 " --> pdb=" O ALA G 113 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N GLU G 118 " --> pdb=" O ALA G 114 " (cutoff:3.500A) Processing helix chain 'G' and resid 135 through 146 removed outlier: 4.503A pdb=" N GLU G 144 " --> pdb=" O VAL G 140 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ASN G 145 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N LYS G 146 " --> pdb=" O LEU G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 159 through 174 removed outlier: 6.702A pdb=" N VAL G 163 " --> pdb=" O PRO G 159 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N PHE G 165 " --> pdb=" O GLU G 161 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N LEU G 166 " --> pdb=" O LEU G 162 " (cutoff:3.500A) Proline residue: G 167 - end of helix Processing helix chain 'G' and resid 182 through 191 removed outlier: 4.043A pdb=" N LEU G 186 " --> pdb=" O GLY G 182 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU G 189 " --> pdb=" O ARG G 185 " (cutoff:3.500A) Processing helix chain 'G' and resid 204 through 226 removed outlier: 4.454A pdb=" N ALA G 209 " --> pdb=" O ALA G 205 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N ALA G 210 " --> pdb=" O GLU G 206 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ASP G 224 " --> pdb=" O ALA G 220 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N LYS G 225 " --> pdb=" O ASN G 221 " (cutoff:3.500A) Processing helix chain 'G' and resid 227 through 232 removed outlier: 4.131A pdb=" N LYS G 231 " --> pdb=" O ASP G 227 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N HIS G 232 " --> pdb=" O GLU G 228 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 227 through 232' Processing helix chain 'G' and resid 239 through 256 removed outlier: 4.495A pdb=" N ALA G 256 " --> pdb=" O ASN G 252 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 84 removed outlier: 3.564A pdb=" N THR H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS H 72 " --> pdb=" O LEU H 68 " (cutoff:3.500A) Processing helix chain 'H' and resid 150 through 166 removed outlier: 3.537A pdb=" N GLN H 162 " --> pdb=" O ALA H 158 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N CYS H 165 " --> pdb=" O LEU H 161 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG H 166 " --> pdb=" O GLN H 162 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 176 removed outlier: 4.362A pdb=" N LEU H 176 " --> pdb=" O ILE H 172 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 9 Processing helix chain 'I' and resid 17 through 27 removed outlier: 3.544A pdb=" N ILE I 21 " --> pdb=" O ASP I 17 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N THR I 27 " --> pdb=" O ASN I 23 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 37 removed outlier: 3.870A pdb=" N LEU I 34 " --> pdb=" O SER I 30 " (cutoff:3.500A) Processing helix chain 'I' and resid 60 through 71 removed outlier: 3.600A pdb=" N LEU I 64 " --> pdb=" O THR I 60 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LYS I 65 " --> pdb=" O ALA I 61 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N HIS I 67 " --> pdb=" O ALA I 63 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N GLY I 70 " --> pdb=" O THR I 66 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N LYS I 71 " --> pdb=" O HIS I 67 " (cutoff:3.500A) Processing helix chain 'I' and resid 72 through 82 removed outlier: 4.142A pdb=" N ARG I 76 " --> pdb=" O VAL I 72 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N GLY I 82 " --> pdb=" O LYS I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 86 through 95 removed outlier: 3.684A pdb=" N SER I 90 " --> pdb=" O THR I 86 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 131 removed outlier: 3.695A pdb=" N PHE I 101 " --> pdb=" O ASN I 97 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N VAL I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N GLY I 113 " --> pdb=" O THR I 109 " (cutoff:3.500A) Proline residue: I 114 - end of helix removed outlier: 3.621A pdb=" N LEU I 122 " --> pdb=" O SER I 118 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP I 128 " --> pdb=" O LYS I 124 " (cutoff:3.500A) Processing helix chain 'J' and resid 27 through 42 Processing helix chain 'J' and resid 73 through 88 removed outlier: 5.017A pdb=" N GLU J 77 " --> pdb=" O GLY J 73 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL J 86 " --> pdb=" O ARG J 82 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU J 88 " --> pdb=" O LEU J 84 " (cutoff:3.500A) Processing helix chain 'J' and resid 135 through 141 removed outlier: 4.903A pdb=" N THR J 139 " --> pdb=" O GLY J 135 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ARG J 140 " --> pdb=" O ALA J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 155 through 167 removed outlier: 4.586A pdb=" N TYR J 167 " --> pdb=" O PHE J 163 " (cutoff:3.500A) Processing helix chain 'J' and resid 92 through 97 removed outlier: 4.298A pdb=" N ASN J 95 " --> pdb=" O ARG J 92 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N PHE J 96 " --> pdb=" O ASP J 93 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N SER J 97 " --> pdb=" O ARG J 94 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 92 through 97' Processing helix chain 'K' and resid 33 through 50 removed outlier: 3.684A pdb=" N VAL K 37 " --> pdb=" O PRO K 33 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU K 43 " --> pdb=" O LYS K 39 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LYS K 50 " --> pdb=" O LYS K 46 " (cutoff:3.500A) Processing helix chain 'K' and resid 71 through 78 removed outlier: 3.589A pdb=" N ASP K 77 " --> pdb=" O GLU K 73 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N LEU K 78 " --> pdb=" O LEU K 74 " (cutoff:3.500A) Processing helix chain 'K' and resid 105 through 115 Proline residue: K 109 - end of helix removed outlier: 3.616A pdb=" N GLU K 112 " --> pdb=" O LYS K 108 " (cutoff:3.500A) Processing helix chain 'K' and resid 128 through 135 removed outlier: 4.019A pdb=" N ILE K 132 " --> pdb=" O LYS K 128 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N LYS K 133 " --> pdb=" O ASP K 129 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N LYS K 134 " --> pdb=" O SER K 130 " (cutoff:3.500A) Processing helix chain 'K' and resid 136 through 148 removed outlier: 3.683A pdb=" N LEU K 140 " --> pdb=" O SER K 136 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN K 143 " --> pdb=" O ASP K 139 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ASP K 145 " --> pdb=" O PHE K 141 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N SER K 146 " --> pdb=" O ASP K 142 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLU K 147 " --> pdb=" O GLN K 143 " (cutoff:3.500A) Processing helix chain 'K' and resid 156 through 163 removed outlier: 3.641A pdb=" N LEU K 160 " --> pdb=" O CYS K 156 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LYS K 161 " --> pdb=" O GLY K 157 " (cutoff:3.500A) Processing helix chain 'K' and resid 166 through 178 removed outlier: 4.443A pdb=" N GLN K 176 " --> pdb=" O ALA K 172 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N PHE K 177 " --> pdb=" O PHE K 173 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N SER K 178 " --> pdb=" O ILE K 174 " (cutoff:3.500A) Processing helix chain 'K' and resid 183 through 194 removed outlier: 4.528A pdb=" N THR K 188 " --> pdb=" O ASP K 184 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N SER K 189 " --> pdb=" O SER K 185 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU K 190 " --> pdb=" O ILE K 186 " (cutoff:3.500A) Proline residue: K 191 - end of helix Processing helix chain 'K' and resid 195 through 202 removed outlier: 4.024A pdb=" N TYR K 199 " --> pdb=" O GLY K 195 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LYS K 201 " --> pdb=" O LYS K 197 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N VAL K 202 " --> pdb=" O ALA K 198 " (cutoff:3.500A) Processing helix chain 'K' and resid 218 through 231 removed outlier: 3.626A pdb=" N LEU K 222 " --> pdb=" O SER K 218 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASN K 225 " --> pdb=" O THR K 221 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LYS K 227 " --> pdb=" O THR K 223 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS K 228 " --> pdb=" O ASN K 224 " (cutoff:3.500A) Processing helix chain 'K' and resid 250 through 255 removed outlier: 7.028A pdb=" N LEU K 254 " --> pdb=" O ASN K 250 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N ARG K 255 " --> pdb=" O LEU K 251 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 250 through 255' Processing helix chain 'K' and resid 256 through 274 removed outlier: 3.682A pdb=" N VAL K 260 " --> pdb=" O PRO K 256 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ASP K 261 " --> pdb=" O GLU K 257 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU K 265 " --> pdb=" O ASP K 261 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N LYS K 272 " --> pdb=" O GLU K 268 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ALA K 273 " --> pdb=" O GLN K 269 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N TYR K 274 " --> pdb=" O LEU K 270 " (cutoff:3.500A) Processing helix chain 'K' and resid 295 through 305 removed outlier: 4.015A pdb=" N ASP K 299 " --> pdb=" O GLN K 295 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N GLU K 300 " --> pdb=" O ASP K 296 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N LEU K 301 " --> pdb=" O VAL K 297 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLU K 302 " --> pdb=" O LEU K 298 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ALA K 303 " --> pdb=" O ASP K 299 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS K 305 " --> pdb=" O LEU K 301 " (cutoff:3.500A) Processing helix chain 'L' and resid 17 through 22 removed outlier: 4.224A pdb=" N ARG L 21 " --> pdb=" O HIS L 17 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL L 22 " --> pdb=" O TRP L 18 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 17 through 22' Processing helix chain 'L' and resid 27 through 47 removed outlier: 3.710A pdb=" N VAL L 33 " --> pdb=" O ALA L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 84 Processing helix chain 'L' and resid 86 through 94 removed outlier: 3.882A pdb=" N THR L 92 " --> pdb=" O ALA L 88 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE L 93 " --> pdb=" O TYR L 89 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY L 94 " --> pdb=" O ALA L 90 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 124 removed outlier: 5.483A pdb=" N ILE L 124 " --> pdb=" O GLN L 120 " (cutoff:3.500A) Processing helix chain 'L' and resid 140 through 146 removed outlier: 3.511A pdb=" N THR L 144 " --> pdb=" O SER L 140 " (cutoff:3.500A) Proline residue: L 146 - end of helix Processing helix chain 'L' and resid 165 through 180 removed outlier: 5.491A pdb=" N THR L 169 " --> pdb=" O SER L 165 " (cutoff:3.500A) Processing helix chain 'L' and resid 181 through 194 removed outlier: 5.377A pdb=" N GLU L 194 " --> pdb=" O LYS L 190 " (cutoff:3.500A) Processing helix chain 'M' and resid 59 through 64 removed outlier: 4.041A pdb=" N VAL M 63 " --> pdb=" O ASN M 59 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N VAL M 64 " --> pdb=" O LEU M 60 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 59 through 64' Processing helix chain 'M' and resid 77 through 89 removed outlier: 3.621A pdb=" N LYS M 83 " --> pdb=" O ALA M 79 " (cutoff:3.500A) Processing helix chain 'M' and resid 90 through 98 removed outlier: 3.679A pdb=" N SER M 97 " --> pdb=" O LYS M 93 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N SER M 98 " --> pdb=" O TRP M 94 " (cutoff:3.500A) Processing helix chain 'M' and resid 99 through 112 removed outlier: 3.673A pdb=" N ALA M 111 " --> pdb=" O GLU M 107 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU M 112 " --> pdb=" O ARG M 108 " (cutoff:3.500A) Processing helix chain 'M' and resid 113 through 136 removed outlier: 3.556A pdb=" N THR M 130 " --> pdb=" O GLN M 126 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ALA M 136 " --> pdb=" O LYS M 132 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 14 removed outlier: 3.787A pdb=" N LYS N 13 " --> pdb=" O GLU N 9 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N LYS N 14 " --> pdb=" O LEU N 10 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 34 removed outlier: 3.567A pdb=" N LEU N 22 " --> pdb=" O VAL N 18 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TRP N 28 " --> pdb=" O ARG N 24 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS N 33 " --> pdb=" O GLU N 29 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N ASN N 34 " --> pdb=" O TYR N 30 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 52 Processing helix chain 'N' and resid 83 through 88 removed outlier: 4.834A pdb=" N GLN N 87 " --> pdb=" O LYS N 83 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N GLY N 88 " --> pdb=" O PRO N 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 83 through 88' Processing helix chain 'N' and resid 97 through 111 removed outlier: 3.573A pdb=" N VAL N 106 " --> pdb=" O ALA N 102 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALA N 111 " --> pdb=" O GLY N 107 " (cutoff:3.500A) Processing helix chain 'N' and resid 139 through 145 removed outlier: 4.863A pdb=" N ASP N 145 " --> pdb=" O ALA N 141 " (cutoff:3.500A) Processing helix chain 'N' and resid 146 through 153 removed outlier: 4.823A pdb=" N TRP N 150 " --> pdb=" O ALA N 146 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ILE N 151 " --> pdb=" O ARG N 147 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N CYS N 152 " --> pdb=" O TYR N 148 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASP N 153 " --> pdb=" O ASN N 149 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 146 through 153' Processing helix chain 'N' and resid 158 through 163 removed outlier: 3.620A pdb=" N ARG N 162 " --> pdb=" O HIS N 158 " (cutoff:3.500A) Processing helix chain 'N' and resid 165 through 173 Processing helix chain 'N' and resid 186 through 196 removed outlier: 4.106A pdb=" N THR N 196 " --> pdb=" O LYS N 192 " (cutoff:3.500A) Processing helix chain 'O' and resid 15 through 30 removed outlier: 3.736A pdb=" N ASN O 29 " --> pdb=" O LYS O 25 " (cutoff:3.500A) Processing helix chain 'O' and resid 46 through 61 removed outlier: 3.599A pdb=" N ASN O 50 " --> pdb=" O GLU O 46 " (cutoff:3.500A) removed outlier: 5.591A pdb=" N ALA O 61 " --> pdb=" O PHE O 57 " (cutoff:3.500A) Processing helix chain 'O' and resid 65 through 70 removed outlier: 4.104A pdb=" N GLY O 69 " --> pdb=" O ASN O 65 " (cutoff:3.500A) Proline residue: O 70 - end of helix No H-bonds generated for 'chain 'O' and resid 65 through 70' Processing helix chain 'O' and resid 75 through 89 removed outlier: 3.568A pdb=" N MET O 87 " --> pdb=" O ALA O 83 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL O 88 " --> pdb=" O LEU O 84 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N SER O 89 " --> pdb=" O ARG O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 103 removed outlier: 3.988A pdb=" N ARG O 101 " --> pdb=" O ALA O 97 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LEU O 102 " --> pdb=" O ALA O 98 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS O 103 " --> pdb=" O LEU O 99 " (cutoff:3.500A) Processing helix chain 'O' and resid 110 through 116 removed outlier: 7.688A pdb=" N LYS O 114 " --> pdb=" O PRO O 110 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LYS O 115 " --> pdb=" O PRO O 111 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N LYS O 116 " --> pdb=" O TYR O 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 110 through 116' Processing helix chain 'O' and resid 124 through 129 Processing helix chain 'O' and resid 137 through 146 Processing helix chain 'O' and resid 151 through 186 removed outlier: 3.872A pdb=" N LYS O 155 " --> pdb=" O ASP O 151 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS O 159 " --> pdb=" O LYS O 155 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N VAL O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA O 173 " --> pdb=" O ALA O 169 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LYS O 176 " --> pdb=" O ARG O 172 " (cutoff:3.500A) Processing helix chain 'O' and resid 188 through 198 Processing helix chain 'P' and resid 25 through 37 removed outlier: 3.769A pdb=" N GLU P 31 " --> pdb=" O LYS P 27 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 54 removed outlier: 3.530A pdb=" N LEU P 52 " --> pdb=" O LEU P 48 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP P 53 " --> pdb=" O GLU P 49 " (cutoff:3.500A) Processing helix chain 'P' and resid 84 through 106 removed outlier: 3.620A pdb=" N PHE P 90 " --> pdb=" O LYS P 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 169 through 183 Processing helix chain 'P' and resid 70 through 76 removed outlier: 3.719A pdb=" N GLY P 73 " --> pdb=" O THR P 70 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU P 75 " --> pdb=" O GLN P 72 " (cutoff:3.500A) Processing helix chain 'Q' and resid 23 through 40 removed outlier: 3.566A pdb=" N LYS Q 27 " --> pdb=" O ASN Q 23 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N PHE Q 35 " --> pdb=" O LYS Q 31 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ARG Q 38 " --> pdb=" O THR Q 34 " (cutoff:3.500A) Processing helix chain 'Q' and resid 42 through 55 removed outlier: 3.803A pdb=" N LYS Q 46 " --> pdb=" O ALA Q 42 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N VAL Q 47 " --> pdb=" O PRO Q 43 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N PHE Q 53 " --> pdb=" O LEU Q 49 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU Q 54 " --> pdb=" O LYS Q 50 " (cutoff:3.500A) removed outlier: 5.964A pdb=" N SER Q 55 " --> pdb=" O ALA Q 51 " (cutoff:3.500A) Processing helix chain 'Q' and resid 63 through 73 removed outlier: 3.542A pdb=" N ALA Q 70 " --> pdb=" O ARG Q 66 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLN Q 73 " --> pdb=" O ARG Q 69 " (cutoff:3.500A) Processing helix chain 'Q' and resid 107 through 118 Processing helix chain 'Q' and resid 123 through 131 Processing helix chain 'Q' and resid 143 through 148 removed outlier: 4.116A pdb=" N ARG Q 147 " --> pdb=" O PRO Q 143 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N GLU Q 148 " --> pdb=" O ARG Q 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 143 through 148' Processing helix chain 'R' and resid 4 through 16 Processing helix chain 'R' and resid 18 through 23 removed outlier: 3.726A pdb=" N VAL R 22 " --> pdb=" O GLY R 18 " (cutoff:3.500A) removed outlier: 5.874A pdb=" N TRP R 23 " --> pdb=" O LYS R 19 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 18 through 23' Processing helix chain 'R' and resid 28 through 36 removed outlier: 3.627A pdb=" N ALA R 35 " --> pdb=" O GLU R 31 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N ASN R 36 " --> pdb=" O ILE R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 37 through 48 removed outlier: 3.682A pdb=" N LYS R 46 " --> pdb=" O ARG R 42 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLY R 48 " --> pdb=" O LEU R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 60 through 73 Processing helix chain 'R' and resid 77 through 82 removed outlier: 5.764A pdb=" N LYS R 82 " --> pdb=" O TYR R 78 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 113 Proline residue: R 90 - end of helix removed outlier: 6.543A pdb=" N VAL R 93 " --> pdb=" O LEU R 89 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU R 106 " --> pdb=" O LEU R 102 " (cutoff:3.500A) Processing helix chain 'R' and resid 116 through 130 removed outlier: 3.505A pdb=" N VAL R 122 " --> pdb=" O HIS R 118 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS R 125 " --> pdb=" O HIS R 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASN R 130 " --> pdb=" O GLU R 126 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 157 removed outlier: 3.502A pdb=" N ASN R 156 " --> pdb=" O GLU R 152 " (cutoff:3.500A) Processing helix chain 'S' and resid 33 through 49 removed outlier: 4.070A pdb=" N LYS S 47 " --> pdb=" O TYR S 43 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU S 48 " --> pdb=" O PHE S 44 " (cutoff:3.500A) Processing helix chain 'S' and resid 98 through 114 Processing helix chain 'S' and resid 117 through 122 removed outlier: 5.320A pdb=" N HIS S 122 " --> pdb=" O PHE S 118 " (cutoff:3.500A) Processing helix chain 'S' and resid 137 through 145 removed outlier: 3.648A pdb=" N LYS S 141 " --> pdb=" O ARG S 137 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N PHE S 143 " --> pdb=" O TYR S 139 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LEU S 144 " --> pdb=" O VAL S 140 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N THR S 145 " --> pdb=" O LYS S 141 " (cutoff:3.500A) Processing helix chain 'T' and resid 92 through 97 removed outlier: 3.712A pdb=" N ILE T 96 " --> pdb=" O ARG T 92 " (cutoff:3.500A) removed outlier: 5.339A pdb=" N LYS T 97 " --> pdb=" O VAL T 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 92 through 97' Processing helix chain 'T' and resid 102 through 122 removed outlier: 3.762A pdb=" N LEU T 106 " --> pdb=" O ARG T 102 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLU T 107 " --> pdb=" O GLN T 103 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA T 117 " --> pdb=" O ALA T 113 " (cutoff:3.500A) Processing helix chain 'U' and resid 19 through 26 removed outlier: 3.838A pdb=" N ASN U 25 " --> pdb=" O SER U 21 " (cutoff:3.500A) Processing helix chain 'U' and resid 29 through 41 removed outlier: 3.698A pdb=" N TYR U 33 " --> pdb=" O ASP U 29 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ILE U 38 " --> pdb=" O ALA U 34 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP U 39 " --> pdb=" O LYS U 35 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N HIS U 40 " --> pdb=" O TYR U 36 " (cutoff:3.500A) Processing helix chain 'U' and resid 72 through 88 Processing helix chain 'V' and resid 66 through 71 removed outlier: 5.189A pdb=" N LYS V 71 " --> pdb=" O PRO V 67 " (cutoff:3.500A) Processing helix chain 'V' and resid 119 through 126 Processing helix chain 'V' and resid 127 through 133 Processing helix chain 'W' and resid 19 through 37 removed outlier: 3.889A pdb=" N LYS W 23 " --> pdb=" O GLY W 19 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE W 27 " --> pdb=" O LYS W 23 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N ASP W 35 " --> pdb=" O ARG W 31 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N THR W 36 " --> pdb=" O GLU W 32 " (cutoff:3.500A) Processing helix chain 'W' and resid 49 through 61 removed outlier: 3.709A pdb=" N GLU W 55 " --> pdb=" O PRO W 51 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N TRP W 60 " --> pdb=" O ILE W 56 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ALA W 61 " --> pdb=" O ARG W 57 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 78 removed outlier: 3.949A pdb=" N LYS W 75 " --> pdb=" O LYS W 71 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 96 removed outlier: 4.567A pdb=" N LEU W 92 " --> pdb=" O ASN W 88 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N SER W 93 " --> pdb=" O LEU W 89 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N LEU W 95 " --> pdb=" O GLN W 91 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N CYS W 96 " --> pdb=" O LEU W 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 108 through 119 removed outlier: 3.707A pdb=" N VAL W 112 " --> pdb=" O ASP W 108 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU W 114 " --> pdb=" O ASN W 110 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LYS W 117 " --> pdb=" O LYS W 113 " (cutoff:3.500A) Processing helix chain 'W' and resid 150 through 155 removed outlier: 3.858A pdb=" N ASP W 154 " --> pdb=" O PRO W 150 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N VAL W 155 " --> pdb=" O ALA W 151 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 150 through 155' Processing helix chain 'W' and resid 158 through 168 removed outlier: 4.125A pdb=" N GLU W 162 " --> pdb=" O ILE W 158 " (cutoff:3.500A) Proline residue: W 163 - end of helix Processing helix chain 'W' and resid 196 through 207 removed outlier: 3.561A pdb=" N LEU W 201 " --> pdb=" O VAL W 197 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU W 203 " --> pdb=" O GLN W 199 " (cutoff:3.500A) Processing helix chain 'X' and resid 4 through 16 removed outlier: 3.870A pdb=" N THR X 8 " --> pdb=" O SER X 4 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA X 10 " --> pdb=" O LYS X 6 " (cutoff:3.500A) Processing helix chain 'X' and resid 58 through 64 removed outlier: 4.637A pdb=" N GLU X 64 " --> pdb=" O TYR X 60 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 79 removed outlier: 3.595A pdb=" N VAL X 76 " --> pdb=" O ALA X 72 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N GLU X 77 " --> pdb=" O MET X 73 " (cutoff:3.500A) Processing helix chain 'X' and resid 91 through 103 Processing helix chain 'X' and resid 131 through 140 removed outlier: 3.792A pdb=" N ILE X 135 " --> pdb=" O ASP X 131 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLY X 140 " --> pdb=" O ALA X 136 " (cutoff:3.500A) Processing helix chain 'Y' and resid 11 through 22 Processing helix chain 'Y' and resid 23 through 32 removed outlier: 3.985A pdb=" N VAL Y 29 " --> pdb=" O SER Y 25 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N SER Y 32 " --> pdb=" O ARG Y 28 " (cutoff:3.500A) Processing helix chain 'Y' and resid 36 through 44 Processing helix chain 'Y' and resid 100 through 105 removed outlier: 3.748A pdb=" N LEU Y 104 " --> pdb=" O HIS Y 100 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N VAL Y 105 " --> pdb=" O PRO Y 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 100 through 105' Processing helix chain 'Y' and resid 112 through 123 Processing helix chain 'Z' and resid 59 through 67 removed outlier: 3.665A pdb=" N LYS Z 67 " --> pdb=" O ALA Z 63 " (cutoff:3.500A) Processing helix chain 'Z' and resid 76 through 81 removed outlier: 3.506A pdb=" N LEU Z 80 " --> pdb=" O ASN Z 76 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N LEU Z 81 " --> pdb=" O TYR Z 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 76 through 81' Processing helix chain 'Z' and resid 92 through 97 removed outlier: 4.409A pdb=" N VAL Z 96 " --> pdb=" O PHE Z 92 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N SER Z 97 " --> pdb=" O LYS Z 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 92 through 97' Processing helix chain 'Z' and resid 103 through 125 removed outlier: 4.813A pdb=" N ARG Z 107 " --> pdb=" O GLN Z 103 " (cutoff:3.500A) removed outlier: 7.967A pdb=" N GLU Z 108 " --> pdb=" O PRO Z 104 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU Z 109 " --> pdb=" O SER Z 105 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL Z 113 " --> pdb=" O GLU Z 109 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU Z 120 " --> pdb=" O LYS Z 116 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N ALA Z 124 " --> pdb=" O GLU Z 120 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLY Z 125 " --> pdb=" O ARG Z 121 " (cutoff:3.500A) Processing helix chain 'Z' and resid 127 through 133 removed outlier: 3.893A pdb=" N PHE Z 131 " --> pdb=" O ASN Z 127 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N LYS Z 133 " --> pdb=" O TRP Z 129 " (cutoff:3.500A) Processing helix chain 'a' and resid 74 through 83 removed outlier: 3.862A pdb=" N LEU a 78 " --> pdb=" O ASN a 74 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N TRP a 79 " --> pdb=" O LEU a 75 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N THR a 80 " --> pdb=" O ASP a 76 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N LEU a 81 " --> pdb=" O LYS a 77 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ILE a 82 " --> pdb=" O LEU a 78 " (cutoff:3.500A) Proline residue: a 83 - end of helix No H-bonds generated for 'chain 'a' and resid 74 through 83' Processing helix chain 'a' and resid 84 through 94 removed outlier: 3.754A pdb=" N ASP a 88 " --> pdb=" O GLU a 84 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N GLN a 89 " --> pdb=" O ASP a 85 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N SER a 93 " --> pdb=" O GLN a 89 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N ALA a 94 " --> pdb=" O TYR a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 103 through 108 removed outlier: 3.658A pdb=" N ALA a 107 " --> pdb=" O ASP a 103 " (cutoff:3.500A) Processing helix chain 'a' and resid 131 through 142 removed outlier: 3.668A pdb=" N ILE a 138 " --> pdb=" O ALA a 134 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA a 140 " --> pdb=" O GLU a 136 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ALA a 141 " --> pdb=" O LYS a 137 " (cutoff:3.500A) Processing helix chain 'b' and resid 13 through 29 removed outlier: 3.553A pdb=" N ASN b 23 " --> pdb=" O ASP b 19 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR b 25 " --> pdb=" O VAL b 21 " (cutoff:3.500A) Processing helix chain 'b' and resid 38 through 66 removed outlier: 3.506A pdb=" N PHE b 57 " --> pdb=" O THR b 53 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLU b 62 " --> pdb=" O VAL b 58 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILE b 64 " --> pdb=" O LYS b 60 " (cutoff:3.500A) Processing helix chain 'b' and resid 75 through 86 removed outlier: 3.668A pdb=" N ASP b 83 " --> pdb=" O ARG b 79 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 120 removed outlier: 3.611A pdb=" N SER b 103 " --> pdb=" O SER b 99 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ARG b 114 " --> pdb=" O ARG b 110 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHE b 118 " --> pdb=" O ARG b 114 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLY b 119 " --> pdb=" O LEU b 115 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N GLN b 120 " --> pdb=" O LEU b 116 " (cutoff:3.500A) Processing helix chain 'b' and resid 121 through 144 removed outlier: 3.533A pdb=" N ARG b 135 " --> pdb=" O ALA b 131 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU b 143 " --> pdb=" O ILE b 139 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ARG b 144 " --> pdb=" O VAL b 140 " (cutoff:3.500A) Processing helix chain 'b' and resid 145 through 160 removed outlier: 3.655A pdb=" N GLN b 152 " --> pdb=" O ALA b 148 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ARG b 159 " --> pdb=" O GLN b 155 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 188 removed outlier: 3.735A pdb=" N LEU b 184 " --> pdb=" O LYS b 180 " (cutoff:3.500A) Processing helix chain 'b' and resid 233 through 245 removed outlier: 3.727A pdb=" N GLN b 238 " --> pdb=" O ASN b 234 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N SER b 239 " --> pdb=" O ILE b 235 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE b 240 " --> pdb=" O GLU b 236 " (cutoff:3.500A) Processing helix chain 'b' and resid 263 through 279 removed outlier: 3.622A pdb=" N VAL b 268 " --> pdb=" O ILE b 264 " (cutoff:3.500A) Proline residue: b 276 - end of helix removed outlier: 4.154A pdb=" N ALA b 279 " --> pdb=" O LYS b 275 " (cutoff:3.500A) Processing helix chain 'b' and resid 299 through 312 removed outlier: 4.032A pdb=" N LEU b 305 " --> pdb=" O GLU b 301 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N LEU b 306 " --> pdb=" O ARG b 302 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLU b 307 " --> pdb=" O ALA b 303 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N VAL b 309 " --> pdb=" O LEU b 305 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU b 311 " --> pdb=" O GLU b 307 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N VAL b 312 " --> pdb=" O SER b 308 " (cutoff:3.500A) Processing helix chain 'b' and resid 324 through 351 removed outlier: 4.177A pdb=" N VAL b 328 " --> pdb=" O LEU b 324 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N MET b 329 " --> pdb=" O GLU b 325 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG b 332 " --> pdb=" O VAL b 328 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASN b 333 " --> pdb=" O MET b 329 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU b 339 " --> pdb=" O ALA b 335 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA b 341 " --> pdb=" O GLU b 337 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER b 342 " --> pdb=" O LYS b 338 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS b 349 " --> pdb=" O GLU b 345 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N SER b 350 " --> pdb=" O ASN b 346 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLN b 351 " --> pdb=" O LYS b 347 " (cutoff:3.500A) Processing helix chain 'b' and resid 352 through 362 removed outlier: 4.763A pdb=" N ASN b 356 " --> pdb=" O SER b 352 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL b 357 " --> pdb=" O ARG b 353 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASN b 359 " --> pdb=" O ASN b 355 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N LYS b 360 " --> pdb=" O ASN b 356 " (cutoff:3.500A) Processing helix chain 'b' and resid 379 through 385 removed outlier: 3.667A pdb=" N LYS b 383 " --> pdb=" O PRO b 379 " (cutoff:3.500A) Processing helix chain 'b' and resid 398 through 407 removed outlier: 3.804A pdb=" N ILE b 402 " --> pdb=" O LEU b 398 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLU b 405 " --> pdb=" O ASP b 401 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN b 406 " --> pdb=" O ILE b 402 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N GLY b 407 " --> pdb=" O GLU b 403 " (cutoff:3.500A) Processing helix chain 'b' and resid 440 through 445 removed outlier: 3.617A pdb=" N PHE b 444 " --> pdb=" O ASN b 440 " (cutoff:3.500A) Processing helix chain 'b' and resid 448 through 467 removed outlier: 4.905A pdb=" N LYS b 452 " --> pdb=" O GLU b 448 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU b 463 " --> pdb=" O GLU b 459 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASN b 465 " --> pdb=" O GLU b 461 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU b 466 " --> pdb=" O LYS b 462 " (cutoff:3.500A) Processing helix chain 'b' and resid 482 through 511 removed outlier: 4.705A pdb=" N VAL b 486 " --> pdb=" O GLU b 482 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ASP b 487 " --> pdb=" O ALA b 483 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASN b 498 " --> pdb=" O ALA b 494 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LYS b 501 " --> pdb=" O ARG b 497 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASN b 509 " --> pdb=" O ALA b 505 " (cutoff:3.500A) Processing helix chain 'b' and resid 520 through 525 removed outlier: 3.508A pdb=" N LEU b 524 " --> pdb=" O PRO b 520 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N THR b 525 " --> pdb=" O ARG b 521 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 520 through 525' Processing helix chain 'b' and resid 527 through 539 removed outlier: 6.897A pdb=" N MET b 531 " --> pdb=" O SER b 527 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N GLU b 532 " --> pdb=" O PHE b 528 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU b 533 " --> pdb=" O GLY b 529 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N THR b 537 " --> pdb=" O GLU b 533 " (cutoff:3.500A) Processing helix chain 'b' and resid 542 through 557 removed outlier: 3.621A pdb=" N ASP b 547 " --> pdb=" O SER b 543 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS b 548 " --> pdb=" O ALA b 544 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ARG b 557 " --> pdb=" O ALA b 553 " (cutoff:3.500A) Processing helix chain 'b' and resid 561 through 567 removed outlier: 3.669A pdb=" N VAL b 565 " --> pdb=" O ARG b 561 " (cutoff:3.500A) Processing helix chain 'b' and resid 595 through 617 removed outlier: 3.514A pdb=" N ALA b 602 " --> pdb=" O MET b 598 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA b 606 " --> pdb=" O ALA b 602 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ARG b 611 " --> pdb=" O LYS b 607 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N GLU b 612 " --> pdb=" O MET b 608 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N ARG b 613 " --> pdb=" O GLU b 609 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N HIS b 616 " --> pdb=" O GLU b 612 " (cutoff:3.500A) Processing helix chain 'b' and resid 631 through 636 removed outlier: 3.834A pdb=" N PHE b 635 " --> pdb=" O SER b 631 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N SER b 636 " --> pdb=" O LYS b 632 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 631 through 636' Processing helix chain 'b' and resid 425 through 430 removed outlier: 4.042A pdb=" N LYS b 428 " --> pdb=" O ASP b 425 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ASN b 429 " --> pdb=" O GLU b 426 " (cutoff:3.500A) Processing helix chain 'c' and resid 9 through 20 removed outlier: 3.613A pdb=" N LEU c 16 " --> pdb=" O GLN c 12 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL c 17 " --> pdb=" O LYS c 13 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LYS c 19 " --> pdb=" O ALA c 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 26 through 37 Processing helix chain 'c' and resid 49 through 64 removed outlier: 3.523A pdb=" N TYR c 58 " --> pdb=" O SER c 54 " (cutoff:3.500A) Processing helix chain 'c' and resid 73 through 82 Processing helix chain 'c' and resid 99 through 104 removed outlier: 5.322A pdb=" N THR c 103 " --> pdb=" O ASP c 99 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N LEU c 104 " --> pdb=" O ILE c 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 99 through 104' Processing helix chain 'd' and resid 15 through 21 removed outlier: 3.534A pdb=" N ARG d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) Processing helix chain 'd' and resid 27 through 44 removed outlier: 3.549A pdb=" N HIS d 43 " --> pdb=" O PHE d 39 " (cutoff:3.500A) Processing helix chain 'd' and resid 52 through 61 Processing helix chain 'e' and resid 40 through 45 Processing helix chain 'e' and resid 78 through 87 removed outlier: 3.898A pdb=" N THR e 84 " --> pdb=" O LYS e 80 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N LEU e 85 " --> pdb=" O ASP e 81 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N THR e 86 " --> pdb=" O LEU e 82 " (cutoff:3.500A) removed outlier: 5.379A pdb=" N MET e 87 " --> pdb=" O GLU e 83 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 116 removed outlier: 3.503A pdb=" N VAL e 106 " --> pdb=" O ALA e 102 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL e 107 " --> pdb=" O LYS e 103 " (cutoff:3.500A) Processing helix chain 'f' and resid 37 through 45 removed outlier: 4.345A pdb=" N PHE f 43 " --> pdb=" O GLN f 39 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N TYR f 44 " --> pdb=" O ASP f 40 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU f 45 " --> pdb=" O ALA f 41 " (cutoff:3.500A) Processing helix chain 'g' and resid 58 through 66 removed outlier: 3.547A pdb=" N TYR g 62 " --> pdb=" O ARG g 58 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N ALA g 63 " --> pdb=" O PRO g 59 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N THR g 64 " --> pdb=" O ARG g 60 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL g 65 " --> pdb=" O GLN g 61 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N SER g 66 " --> pdb=" O TYR g 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 58 through 66' Processing helix chain 'g' and resid 81 through 113 removed outlier: 5.976A pdb=" N VAL g 85 " --> pdb=" O CYS g 81 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG g 88 " --> pdb=" O CYS g 84 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE g 100 " --> pdb=" O GLU g 96 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VAL g 101 " --> pdb=" O GLU g 97 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL g 105 " --> pdb=" O VAL g 101 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN g 108 " --> pdb=" O VAL g 104 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU g 110 " --> pdb=" O LYS g 106 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA g 111 " --> pdb=" O GLU g 107 " (cutoff:3.500A) Processing helix chain 'h' and resid 5 through 13 removed outlier: 4.085A pdb=" N THR h 11 " --> pdb=" O TYR h 7 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS h 12 " --> pdb=" O GLU h 8 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N SER h 13 " --> pdb=" O LEU h 9 " (cutoff:3.500A) Processing helix chain 'h' and resid 14 through 36 removed outlier: 3.671A pdb=" N VAL h 33 " --> pdb=" O ALA h 29 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN h 34 " --> pdb=" O GLU h 30 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LEU h 36 " --> pdb=" O LYS h 32 " (cutoff:3.500A) Processing helix chain 'h' and resid 42 through 71 removed outlier: 4.595A pdb=" N THR h 46 " --> pdb=" O PRO h 42 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL h 47 " --> pdb=" O LYS h 43 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG h 48 " --> pdb=" O ILE h 44 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS h 49 " --> pdb=" O LYS h 45 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA h 65 " --> pdb=" O GLN h 61 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 82 removed outlier: 5.307A pdb=" N ALA h 82 " --> pdb=" O LYS h 78 " (cutoff:3.500A) Processing helix chain 'h' and resid 85 through 92 removed outlier: 4.073A pdb=" N ALA h 91 " --> pdb=" O ALA h 87 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N LEU h 92 " --> pdb=" O LEU h 88 " (cutoff:3.500A) Processing helix chain 'h' and resid 93 through 99 removed outlier: 3.725A pdb=" N ALA h 97 " --> pdb=" O THR h 93 " (cutoff:3.500A) Processing helix chain 'h' and resid 101 through 111 removed outlier: 3.571A pdb=" N LYS h 106 " --> pdb=" O GLU h 102 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ILE h 109 " --> pdb=" O ARG h 105 " (cutoff:3.500A) Processing helix chain 'i' and resid 25 through 30 removed outlier: 4.740A pdb=" N LYS i 29 " --> pdb=" O LYS i 25 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LYS i 30 " --> pdb=" O ILE i 26 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 25 through 30' Processing helix chain 'i' and resid 34 through 49 removed outlier: 3.763A pdb=" N LYS i 38 " --> pdb=" O SER i 34 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU i 46 " --> pdb=" O SER i 42 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ILE i 47 " --> pdb=" O LEU i 43 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 64 removed outlier: 3.633A pdb=" N ILE i 58 " --> pdb=" O GLU i 54 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ASP i 59 " --> pdb=" O ARG i 55 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ARG i 62 " --> pdb=" O ILE i 58 " (cutoff:3.500A) Processing helix chain 'i' and resid 65 through 77 Processing helix chain 'i' and resid 79 through 99 removed outlier: 3.576A pdb=" N ALA i 83 " --> pdb=" O SER i 79 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ALA i 85 " --> pdb=" O THR i 81 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG i 99 " --> pdb=" O ALA i 95 " (cutoff:3.500A) Processing helix chain 'j' and resid 4 through 11 removed outlier: 3.861A pdb=" N GLY j 9 " --> pdb=" O THR j 5 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LYS j 10 " --> pdb=" O PRO j 6 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ARG j 11 " --> pdb=" O SER j 7 " (cutoff:3.500A) Processing helix chain 'j' and resid 50 through 58 removed outlier: 3.630A pdb=" N LYS j 54 " --> pdb=" O GLY j 50 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N HIS j 57 " --> pdb=" O ALA j 53 " (cutoff:3.500A) Processing helix chain 'j' and resid 65 through 77 removed outlier: 5.233A pdb=" N HIS j 69 " --> pdb=" O ARG j 65 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N VAL j 70 " --> pdb=" O TYR j 66 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N SER j 71 " --> pdb=" O LEU j 67 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N ARG j 72 " --> pdb=" O LYS j 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 7 through 18 removed outlier: 3.822A pdb=" N PHE k 11 " --> pdb=" O ASP k 7 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU k 12 " --> pdb=" O ILE k 8 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU k 14 " --> pdb=" O GLN k 10 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG k 16 " --> pdb=" O LEU k 12 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ALA k 18 " --> pdb=" O LEU k 14 " (cutoff:3.500A) Processing helix chain 'k' and resid 58 through 69 removed outlier: 3.663A pdb=" N LYS k 64 " --> pdb=" O GLY k 60 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN k 67 " --> pdb=" O LYS k 63 " (cutoff:3.500A) Processing helix chain 'l' and resid 6 through 21 removed outlier: 5.086A pdb=" N ARG l 21 " --> pdb=" O LYS l 17 " (cutoff:3.500A) Processing helix chain 'l' and resid 24 through 30 removed outlier: 4.001A pdb=" N ARG l 28 " --> pdb=" O PRO l 24 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LEU l 29 " --> pdb=" O GLN l 25 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ARG l 30 " --> pdb=" O TRP l 26 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 24 through 30' Processing helix chain 'm' and resid 6 through 15 Processing helix chain 'm' and resid 32 through 44 removed outlier: 3.970A pdb=" N MET m 41 " --> pdb=" O LYS m 37 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N TYR m 42 " --> pdb=" O PHE m 38 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N THR m 43 " --> pdb=" O LEU m 39 " (cutoff:3.500A) Processing helix chain 'm' and resid 75 through 80 removed outlier: 4.086A pdb=" N GLY m 79 " --> pdb=" O ARG m 75 " (cutoff:3.500A) removed outlier: 8.453A pdb=" N ASN m 80 " --> pdb=" O ARG m 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 75 through 80' Processing helix chain 'm' and resid 85 through 99 removed outlier: 3.633A pdb=" N GLN m 90 " --> pdb=" O GLN m 86 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N SER m 94 " --> pdb=" O GLN m 90 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA m 95 " --> pdb=" O HIS m 91 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU m 96 " --> pdb=" O PHE m 92 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLY m 97 " --> pdb=" O ARG m 93 " (cutoff:3.500A) Processing helix chain 'm' and resid 114 through 120 removed outlier: 3.674A pdb=" N LEU m 118 " --> pdb=" O PRO m 114 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N GLU m 120 " --> pdb=" O SER m 116 " (cutoff:3.500A) Processing helix chain 'm' and resid 130 through 135 removed outlier: 4.251A pdb=" N THR m 134 " --> pdb=" O ARG m 130 " (cutoff:3.500A) Processing helix chain 'm' and resid 136 through 141 removed outlier: 5.654A pdb=" N ALA m 140 " --> pdb=" O SER m 136 " (cutoff:3.500A) Processing helix chain 'm' and resid 156 through 182 removed outlier: 3.889A pdb=" N GLU m 166 " --> pdb=" O LYS m 162 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ASP m 167 " --> pdb=" O ALA m 163 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR m 171 " --> pdb=" O ASP m 167 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS m 174 " --> pdb=" O LYS m 170 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL m 176 " --> pdb=" O GLU m 172 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N THR m 180 " --> pdb=" O VAL m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 193 removed outlier: 3.799A pdb=" N LYS m 190 " --> pdb=" O ASN m 186 " (cutoff:3.500A) Processing helix chain 'm' and resid 200 through 205 removed outlier: 4.191A pdb=" N SER m 204 " --> pdb=" O GLU m 200 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LYS m 205 " --> pdb=" O ALA m 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 200 through 205' Processing helix chain 'm' and resid 208 through 222 removed outlier: 3.537A pdb=" N GLU m 214 " --> pdb=" O ARG m 210 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL m 218 " --> pdb=" O GLU m 214 " (cutoff:3.500A) Processing helix chain 'm' and resid 233 through 238 Processing helix chain 'm' and resid 240 through 249 removed outlier: 4.149A pdb=" N GLU m 244 " --> pdb=" O LYS m 240 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS m 248 " --> pdb=" O GLU m 244 " (cutoff:3.500A) Processing helix chain 'm' and resid 261 through 266 removed outlier: 4.188A pdb=" N VAL m 265 " --> pdb=" O LYS m 261 " (cutoff:3.500A) Proline residue: m 266 - end of helix No H-bonds generated for 'chain 'm' and resid 261 through 266' Processing helix chain 'm' and resid 267 through 281 removed outlier: 3.923A pdb=" N LYS m 279 " --> pdb=" O LYS m 275 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N GLU m 280 " --> pdb=" O HIS m 276 " (cutoff:3.500A) Processing helix chain 'm' and resid 295 through 311 removed outlier: 3.657A pdb=" N HIS m 310 " --> pdb=" O PHE m 306 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N THR m 311 " --> pdb=" O SER m 307 " (cutoff:3.500A) Processing helix chain 'm' and resid 327 through 337 Processing helix chain 'm' and resid 378 through 386 removed outlier: 3.938A pdb=" N ARG m 385 " --> pdb=" O ASP m 381 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N GLY m 386 " --> pdb=" O ILE m 382 " (cutoff:3.500A) Processing helix chain 'm' and resid 395 through 407 removed outlier: 4.762A pdb=" N TYR m 399 " --> pdb=" O HIS m 395 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ILE m 400 " --> pdb=" O PRO m 396 " (cutoff:3.500A) Proline residue: m 401 - end of helix Processing helix chain 'm' and resid 408 through 417 removed outlier: 4.067A pdb=" N TYR m 416 " --> pdb=" O LEU m 412 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N GLU m 417 " --> pdb=" O GLU m 413 " (cutoff:3.500A) Processing helix chain 'm' and resid 423 through 436 Processing helix chain 'm' and resid 445 through 460 removed outlier: 3.886A pdb=" N VAL m 449 " --> pdb=" O ASP m 445 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASN m 458 " --> pdb=" O LEU m 454 " (cutoff:3.500A) Processing helix chain 'n' and resid 10 through 15 Processing helix chain 'n' and resid 17 through 26 Processing helix chain 'n' and resid 28 through 40 removed outlier: 3.885A pdb=" N ARG n 34 " --> pdb=" O ALA n 30 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE n 37 " --> pdb=" O ARG n 33 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N GLY n 40 " --> pdb=" O CYS n 36 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 54 removed outlier: 3.536A pdb=" N ALA n 52 " --> pdb=" O ASN n 48 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS n 54 " --> pdb=" O LYS n 50 " (cutoff:3.500A) Processing helix chain 'n' and resid 64 through 74 removed outlier: 3.544A pdb=" N ILE n 68 " --> pdb=" O TYR n 64 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N HIS n 73 " --> pdb=" O GLN n 69 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N GLU n 74 " --> pdb=" O TYR n 70 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 97 removed outlier: 3.798A pdb=" N LYS n 79 " --> pdb=" O PRO n 75 " (cutoff:3.500A) Processing helix chain 'n' and resid 98 through 109 removed outlier: 4.026A pdb=" N ALA n 102 " --> pdb=" O GLU n 98 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU n 107 " --> pdb=" O LYS n 103 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ARG n 109 " --> pdb=" O LEU n 105 " (cutoff:3.500A) Processing helix chain 'n' and resid 114 through 123 Proline residue: n 123 - end of helix Processing helix chain 'n' and resid 124 through 146 removed outlier: 3.613A pdb=" N ASP n 131 " --> pdb=" O ASP n 127 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N ASP n 133 " --> pdb=" O ILE n 129 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N ASP n 134 " --> pdb=" O ARG n 130 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALA n 135 " --> pdb=" O ASP n 131 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ASN n 137 " --> pdb=" O ASP n 133 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N MET n 138 " --> pdb=" O ASP n 134 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ASN n 144 " --> pdb=" O PHE n 140 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU n 145 " --> pdb=" O LEU n 141 " (cutoff:3.500A) Proline residue: n 146 - end of helix Processing helix chain 'n' and resid 152 through 174 removed outlier: 3.928A pdb=" N ILE n 156 " --> pdb=" O SER n 152 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LYS n 161 " --> pdb=" O ASN n 157 " (cutoff:3.500A) Processing helix chain 'n' and resid 215 through 241 removed outlier: 4.818A pdb=" N THR n 220 " --> pdb=" O ARG n 216 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N GLY n 241 " --> pdb=" O TYR n 237 " (cutoff:3.500A) Processing helix chain 'n' and resid 249 through 257 removed outlier: 3.936A pdb=" N ILE n 255 " --> pdb=" O LYS n 251 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE n 256 " --> pdb=" O LYS n 252 " (cutoff:3.500A) Processing helix chain 'n' and resid 354 through 359 removed outlier: 8.083A pdb=" N SER n 358 " --> pdb=" O SER n 354 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N LEU n 359 " --> pdb=" O PRO n 355 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 354 through 359' Processing helix chain 'n' and resid 372 through 384 removed outlier: 3.992A pdb=" N LEU n 376 " --> pdb=" O PRO n 372 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N PHE n 378 " --> pdb=" O ASP n 374 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N LEU n 379 " --> pdb=" O ILE n 375 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLY n 384 " --> pdb=" O ILE n 380 " (cutoff:3.500A) Processing helix chain 'n' and resid 389 through 394 removed outlier: 4.175A pdb=" N MET n 393 " --> pdb=" O SER n 389 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ASP n 394 " --> pdb=" O GLU n 390 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 389 through 394' Processing helix chain 'n' and resid 428 through 439 removed outlier: 4.401A pdb=" N ILE n 432 " --> pdb=" O GLN n 428 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ASN n 437 " --> pdb=" O PHE n 433 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS n 438 " --> pdb=" O ASP n 434 " (cutoff:3.500A) Processing helix chain 'o' and resid 103 through 115 removed outlier: 4.481A pdb=" N GLN o 113 " --> pdb=" O LYS o 109 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N PHE o 114 " --> pdb=" O TYR o 110 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLY o 115 " --> pdb=" O PHE o 111 " (cutoff:3.500A) Processing helix chain 'o' and resid 141 through 153 removed outlier: 4.286A pdb=" N ALA o 145 " --> pdb=" O ASN o 141 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N MET o 146 " --> pdb=" O LYS o 142 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N MET o 152 " --> pdb=" O ALA o 148 " (cutoff:3.500A) Processing helix chain 'o' and resid 192 through 215 removed outlier: 3.887A pdb=" N ASP o 198 " --> pdb=" O LYS o 194 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU o 205 " --> pdb=" O LYS o 201 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG o 207 " --> pdb=" O LYS o 203 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS o 209 " --> pdb=" O GLU o 205 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA o 212 " --> pdb=" O ILE o 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER o 214 " --> pdb=" O LYS o 210 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLY o 215 " --> pdb=" O LEU o 211 " (cutoff:3.500A) Processing helix chain 'p' and resid 19 through 35 removed outlier: 3.826A pdb=" N LEU p 29 " --> pdb=" O GLN p 25 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLN p 32 " --> pdb=" O LYS p 28 " (cutoff:3.500A) Processing helix chain 'p' and resid 73 through 92 removed outlier: 3.888A pdb=" N GLU p 88 " --> pdb=" O ARG p 84 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N MET p 89 " --> pdb=" O ARG p 85 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL p 90 " --> pdb=" O LEU p 86 " (cutoff:3.500A) Processing helix chain 'q' and resid 186 through 192 removed outlier: 3.758A pdb=" N LEU q 190 " --> pdb=" O PRO q 186 " (cutoff:3.500A) Processing helix chain 'q' and resid 204 through 209 removed outlier: 4.212A pdb=" N ASP q 208 " --> pdb=" O PRO q 204 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE q 209 " --> pdb=" O SER q 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 204 through 209' Processing helix chain 'q' and resid 222 through 227 removed outlier: 7.422A pdb=" N SER q 226 " --> pdb=" O HIS q 222 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N TYR q 227 " --> pdb=" O ALA q 223 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 222 through 227' Processing helix chain 'q' and resid 232 through 268 removed outlier: 3.696A pdb=" N GLU q 241 " --> pdb=" O LEU q 237 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS q 243 " --> pdb=" O ASN q 239 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG q 248 " --> pdb=" O GLU q 244 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU q 255 " --> pdb=" O GLU q 251 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU q 260 " --> pdb=" O GLU q 256 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG q 261 " --> pdb=" O LYS q 257 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU q 267 " --> pdb=" O ARG q 263 " (cutoff:3.500A) Processing helix chain 'q' and resid 414 through 427 removed outlier: 3.649A pdb=" N ASP q 418 " --> pdb=" O ASN q 414 " (cutoff:3.500A) Processing helix chain 'q' and resid 448 through 454 removed outlier: 3.871A pdb=" N PHE q 454 " --> pdb=" O THR q 450 " (cutoff:3.500A) Processing helix chain 'r' and resid 5 through 14 Processing helix chain 'r' and resid 20 through 38 removed outlier: 3.638A pdb=" N LYS r 26 " --> pdb=" O GLU r 22 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N SER r 32 " --> pdb=" O GLU r 28 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N HIS r 33 " --> pdb=" O ALA r 29 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER r 36 " --> pdb=" O SER r 32 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 74 removed outlier: 5.954A pdb=" N LYS r 48 " --> pdb=" O GLY r 44 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ALA r 56 " --> pdb=" O LYS r 52 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N MET r 61 " --> pdb=" O GLU r 57 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N VAL r 73 " --> pdb=" O GLU r 69 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LYS r 74 " --> pdb=" O GLN r 70 " (cutoff:3.500A) Processing helix chain 'r' and resid 88 through 93 removed outlier: 4.948A pdb=" N ASP r 93 " --> pdb=" O THR r 89 " (cutoff:3.500A) Processing helix chain 'r' and resid 129 through 135 removed outlier: 4.617A pdb=" N MET r 133 " --> pdb=" O SER r 129 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N PHE r 134 " --> pdb=" O GLU r 130 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N LYS r 135 " --> pdb=" O GLU r 131 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 129 through 135' Processing helix chain 'r' and resid 174 through 179 removed outlier: 4.097A pdb=" N ARG r 178 " --> pdb=" O PRO r 174 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N GLN r 179 " --> pdb=" O SER r 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 174 through 179' Processing helix chain 'r' and resid 206 through 213 removed outlier: 4.343A pdb=" N THR r 210 " --> pdb=" O SER r 206 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLN r 211 " --> pdb=" O PRO r 207 " (cutoff:3.500A) Processing helix chain 'r' and resid 248 through 253 removed outlier: 3.593A pdb=" N ASP r 252 " --> pdb=" O GLU r 248 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N GLY r 253 " --> pdb=" O PRO r 249 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 248 through 253' Processing helix chain 's' and resid 12 through 36 removed outlier: 3.677A pdb=" N LYS s 16 " --> pdb=" O SER s 12 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY s 18 " --> pdb=" O LYS s 14 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS s 28 " --> pdb=" O SER s 24 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LYS s 32 " --> pdb=" O LYS s 28 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LYS s 35 " --> pdb=" O LYS s 31 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LYS s 36 " --> pdb=" O LYS s 32 " (cutoff:3.500A) Processing helix chain 's' and resid 56 through 77 removed outlier: 4.795A pdb=" N ILE s 60 " --> pdb=" O TYR s 56 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N LEU s 61 " --> pdb=" O LYS s 57 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU s 62 " --> pdb=" O ALA s 58 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LYS s 70 " --> pdb=" O ALA s 66 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASP s 71 " --> pdb=" O LYS s 67 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLU s 73 " --> pdb=" O MET s 69 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ARG s 75 " --> pdb=" O ASP s 71 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLU s 76 " --> pdb=" O LEU s 72 " (cutoff:3.500A) Processing helix chain 't' and resid 15 through 51 removed outlier: 4.596A pdb=" N LEU t 19 " --> pdb=" O ASN t 15 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU t 20 " --> pdb=" O PRO t 16 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS t 22 " --> pdb=" O ILE t 18 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG t 23 " --> pdb=" O LEU t 19 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ILE t 31 " --> pdb=" O ASP t 27 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLN t 34 " --> pdb=" O ARG t 30 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS t 38 " --> pdb=" O GLN t 34 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LYS t 39 " --> pdb=" O GLU t 35 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS t 48 " --> pdb=" O GLN t 44 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG t 49 " --> pdb=" O ILE t 45 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER t 50 " --> pdb=" O LYS t 46 " (cutoff:3.500A) Processing helix chain 't' and resid 57 through 88 removed outlier: 3.606A pdb=" N ILE t 61 " --> pdb=" O ARG t 57 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N THR t 65 " --> pdb=" O ILE t 61 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU t 71 " --> pdb=" O ALA t 67 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LYS t 76 " --> pdb=" O LYS t 72 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG t 77 " --> pdb=" O GLU t 73 " (cutoff:3.500A) Processing helix chain 't' and resid 156 through 167 removed outlier: 4.174A pdb=" N ILE t 162 " --> pdb=" O LYS t 158 " (cutoff:3.500A) Processing helix chain 't' and resid 180 through 191 Proline residue: t 185 - end of helix removed outlier: 3.530A pdb=" N LYS t 188 " --> pdb=" O TYR t 184 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N VAL t 189 " --> pdb=" O PRO t 185 " (cutoff:3.500A) Processing helix chain 't' and resid 200 through 211 Processing helix chain 't' and resid 231 through 240 removed outlier: 4.303A pdb=" N VAL t 235 " --> pdb=" O ASP t 231 " (cutoff:3.500A) Processing helix chain 't' and resid 246 through 257 removed outlier: 3.652A pdb=" N ILE t 250 " --> pdb=" O CYS t 246 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N MET t 257 " --> pdb=" O GLU t 253 " (cutoff:3.500A) Processing helix chain 't' and resid 260 through 269 removed outlier: 5.694A pdb=" N CYS t 264 " --> pdb=" O SER t 260 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLN t 269 " --> pdb=" O ASN t 265 " (cutoff:3.500A) Processing helix chain 't' and resid 281 through 299 removed outlier: 3.899A pdb=" N LEU t 286 " --> pdb=" O SER t 282 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARG t 287 " --> pdb=" O LEU t 283 " (cutoff:3.500A) Processing helix chain 't' and resid 313 through 322 removed outlier: 3.680A pdb=" N ALA t 319 " --> pdb=" O ASP t 315 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS t 320 " --> pdb=" O SER t 316 " (cutoff:3.500A) Processing helix chain 'u' and resid 33 through 43 Processing helix chain 'u' and resid 45 through 50 removed outlier: 3.589A pdb=" N LEU u 49 " --> pdb=" O ASN u 45 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N LYS u 50 " --> pdb=" O PRO u 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 45 through 50' Processing helix chain 'u' and resid 52 through 60 removed outlier: 3.663A pdb=" N ARG u 56 " --> pdb=" O THR u 52 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA u 58 " --> pdb=" O ALA u 54 " (cutoff:3.500A) Processing helix chain 'u' and resid 66 through 72 removed outlier: 3.597A pdb=" N THR u 70 " --> pdb=" O ASP u 66 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N PHE u 71 " --> pdb=" O SER u 67 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N ALA u 72 " --> pdb=" O THR u 68 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 66 through 72' Processing helix chain 'u' and resid 82 through 131 removed outlier: 3.818A pdb=" N THR u 89 " --> pdb=" O LEU u 85 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LYS u 91 " --> pdb=" O ALA u 87 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ALA u 94 " --> pdb=" O LEU u 90 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU u 98 " --> pdb=" O ALA u 94 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N GLY u 114 " --> pdb=" O ASN u 110 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ASN u 115 " --> pdb=" O ARG u 111 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N LYS u 116 " --> pdb=" O MET u 112 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N GLU u 117 " --> pdb=" O ARG u 113 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N LYS u 118 " --> pdb=" O GLY u 114 " (cutoff:3.500A) Proline residue: u 131 - end of helix Processing helix chain 'u' and resid 132 through 150 removed outlier: 3.804A pdb=" N ILE u 136 " --> pdb=" O GLU u 132 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLU u 140 " --> pdb=" O ILE u 136 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ALA u 146 " --> pdb=" O ALA u 142 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N GLU u 150 " --> pdb=" O ALA u 146 " (cutoff:3.500A) Processing helix chain 'v' and resid 9 through 20 removed outlier: 4.423A pdb=" N LYS v 13 " --> pdb=" O ASN v 9 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ARG v 14 " --> pdb=" O ALA v 10 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA v 15 " --> pdb=" O ARG v 11 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N LEU v 16 " --> pdb=" O ALA v 12 " (cutoff:3.500A) Processing helix chain 'v' and resid 39 through 54 removed outlier: 3.527A pdb=" N VAL v 47 " --> pdb=" O HIS v 43 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LEU v 52 " --> pdb=" O ASP v 48 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS v 53 " --> pdb=" O LEU v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 72 through 83 Processing helix chain 'v' and resid 124 through 129 removed outlier: 3.614A pdb=" N PHE v 128 " --> pdb=" O LEU v 124 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N LYS v 129 " --> pdb=" O LEU v 125 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 124 through 129' Processing helix chain 'v' and resid 145 through 151 removed outlier: 4.270A pdb=" N ASP v 149 " --> pdb=" O GLY v 145 " (cutoff:3.500A) Processing helix chain 'v' and resid 152 through 166 removed outlier: 3.790A pdb=" N LEU v 162 " --> pdb=" O LYS v 158 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASP v 163 " --> pdb=" O SER v 159 " (cutoff:3.500A) Processing helix chain 'v' and resid 174 through 179 removed outlier: 4.352A pdb=" N LEU v 178 " --> pdb=" O ASP v 174 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N GLN v 179 " --> pdb=" O VAL v 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 174 through 179' Processing helix chain 'v' and resid 241 through 250 removed outlier: 4.264A pdb=" N LYS v 250 " --> pdb=" O THR v 246 " (cutoff:3.500A) Processing helix chain 'w' and resid 35 through 40 removed outlier: 4.013A pdb=" N LEU w 39 " --> pdb=" O ASP w 35 " (cutoff:3.500A) Processing helix chain 'w' and resid 45 through 68 removed outlier: 4.958A pdb=" N LYS w 49 " --> pdb=" O ARG w 45 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ILE w 50 " --> pdb=" O ARG w 46 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASP w 56 " --> pdb=" O SER w 52 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASN w 57 " --> pdb=" O LEU w 53 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN w 64 " --> pdb=" O LEU w 60 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N SER w 67 " --> pdb=" O ASN w 63 " (cutoff:3.500A) Processing helix chain 'w' and resid 112 through 122 removed outlier: 5.422A pdb=" N LYS w 116 " --> pdb=" O THR w 112 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY w 122 " --> pdb=" O ALA w 118 " (cutoff:3.500A) Processing helix chain 'w' and resid 149 through 157 removed outlier: 5.808A pdb=" N LEU w 154 " --> pdb=" O ALA w 150 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N ASP w 155 " --> pdb=" O ASN w 151 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ASP w 156 " --> pdb=" O LYS w 152 " (cutoff:3.500A) Processing helix chain 'w' and resid 175 through 201 removed outlier: 4.102A pdb=" N LEU w 179 " --> pdb=" O ASP w 175 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ASN w 180 " --> pdb=" O PRO w 176 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS w 185 " --> pdb=" O ARG w 181 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU w 187 " --> pdb=" O GLU w 183 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ARG w 196 " --> pdb=" O GLU w 192 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ARG w 197 " --> pdb=" O LYS w 193 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ASN w 198 " --> pdb=" O GLN w 194 " (cutoff:3.500A) Processing helix chain 'x' and resid 9 through 18 removed outlier: 3.754A pdb=" N LYS x 14 " --> pdb=" O LYS x 10 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA x 16 " --> pdb=" O GLN x 12 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU x 18 " --> pdb=" O LYS x 14 " (cutoff:3.500A) Processing helix chain 'x' and resid 56 through 69 removed outlier: 3.586A pdb=" N LEU x 60 " --> pdb=" O SER x 56 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLU x 61 " --> pdb=" O GLU x 57 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU x 62 " --> pdb=" O LYS x 58 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLN x 66 " --> pdb=" O GLU x 62 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU x 67 " --> pdb=" O LEU x 63 " (cutoff:3.500A) Processing helix chain 'x' and resid 102 through 108 removed outlier: 4.821A pdb=" N LYS x 107 " --> pdb=" O SER x 103 " (cutoff:3.500A) Proline residue: x 108 - end of helix Processing helix chain 'x' and resid 239 through 244 removed outlier: 3.788A pdb=" N VAL x 243 " --> pdb=" O PRO x 239 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N LYS x 244 " --> pdb=" O ILE x 240 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 239 through 244' Processing helix chain 'x' and resid 330 through 337 Processing helix chain 'x' and resid 348 through 365 removed outlier: 3.674A pdb=" N LYS x 354 " --> pdb=" O GLU x 350 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ILE x 363 " --> pdb=" O ASN x 359 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N LYS x 365 " --> pdb=" O GLU x 361 " (cutoff:3.500A) Processing helix chain 'y' and resid 12 through 17 removed outlier: 4.737A pdb=" N PHE y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) Processing helix chain 'y' and resid 32 through 42 removed outlier: 4.119A pdb=" N SER y 36 " --> pdb=" O GLU y 32 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N PHE y 38 " --> pdb=" O PHE y 34 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU y 41 " --> pdb=" O ALA y 37 " (cutoff:3.500A) Processing helix chain 'y' and resid 58 through 63 Processing helix chain 'y' and resid 77 through 88 removed outlier: 3.553A pdb=" N ARG y 85 " --> pdb=" O LEU y 81 " (cutoff:3.500A) Processing helix chain 'y' and resid 103 through 108 removed outlier: 3.669A pdb=" N VAL y 107 " --> pdb=" O ALA y 103 " (cutoff:3.500A) Processing helix chain 'y' and resid 122 through 133 removed outlier: 3.803A pdb=" N SER y 130 " --> pdb=" O GLU y 126 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASP y 131 " --> pdb=" O GLU y 127 " (cutoff:3.500A) Processing helix chain 'y' and resid 147 through 152 removed outlier: 3.772A pdb=" N TYR y 151 " --> pdb=" O LEU y 147 " (cutoff:3.500A) Processing helix chain 'y' and resid 166 through 178 removed outlier: 3.765A pdb=" N LEU y 176 " --> pdb=" O GLU y 172 " (cutoff:3.500A) Processing helix chain 'y' and resid 192 through 197 Processing helix chain 'y' and resid 211 through 223 removed outlier: 3.507A pdb=" N VAL y 217 " --> pdb=" O PRO y 213 " (cutoff:3.500A) Processing helix chain 'y' and resid 230 through 237 removed outlier: 4.129A pdb=" N GLY y 234 " --> pdb=" O GLU y 230 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ASN y 235 " --> pdb=" O SER y 231 " (cutoff:3.500A) Processing helix chain 'y' and resid 238 through 244 Processing helix chain 'z' and resid 7 through 56 removed outlier: 3.784A pdb=" N VAL z 16 " --> pdb=" O ASN z 12 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG z 19 " --> pdb=" O SER z 15 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLY z 20 " --> pdb=" O VAL z 16 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N VAL z 21 " --> pdb=" O LYS z 17 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N PHE z 22 " --> pdb=" O ARG z 18 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLN z 23 " --> pdb=" O ARG z 19 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS z 24 " --> pdb=" O GLY z 20 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA z 25 " --> pdb=" O VAL z 21 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N VAL z 26 " --> pdb=" O PHE z 22 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N GLN z 31 " --> pdb=" O ASP z 27 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASP z 35 " --> pdb=" O GLN z 31 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS z 36 " --> pdb=" O ARG z 32 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU z 41 " --> pdb=" O LEU z 37 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU z 42 " --> pdb=" O LYS z 38 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS z 43 " --> pdb=" O GLU z 39 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLN z 44 " --> pdb=" O ASP z 40 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LYS z 51 " --> pdb=" O GLU z 47 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU z 54 " --> pdb=" O LYS z 50 " (cutoff:3.500A) Processing helix chain '4' and resid 21 through 51 removed outlier: 3.667A pdb=" N LYS 4 27 " --> pdb=" O SER 4 23 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ARG 4 29 " --> pdb=" O LEU 4 25 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N THR 4 30 " --> pdb=" O ASN 4 26 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N GLY 4 32 " --> pdb=" O TYR 4 28 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ILE 4 34 " --> pdb=" O THR 4 30 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA 4 35 " --> pdb=" O ALA 4 31 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N ASN 4 47 " --> pdb=" O THR 4 43 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ASP 4 48 " --> pdb=" O SER 4 44 " (cutoff:3.500A) removed outlier: 5.953A pdb=" N TYR 4 50 " --> pdb=" O ILE 4 46 " (cutoff:3.500A) Processing helix chain '4' and resid 60 through 80 removed outlier: 4.043A pdb=" N CYS 4 65 " --> pdb=" O VAL 4 61 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU 4 66 " --> pdb=" O PRO 4 62 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU 4 67 " --> pdb=" O GLU 4 63 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG 4 75 " --> pdb=" O PHE 4 71 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N GLN 4 78 " --> pdb=" O THR 4 74 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N TYR 4 79 " --> pdb=" O ARG 4 75 " (cutoff:3.500A) removed outlier: 5.619A pdb=" N TYR 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) Processing helix chain '4' and resid 108 through 118 removed outlier: 4.641A pdb=" N GLN 4 112 " --> pdb=" O ILE 4 108 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N ASN 4 113 " --> pdb=" O ASP 4 109 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LEU 4 115 " --> pdb=" O THR 4 111 " (cutoff:3.500A) Processing helix chain '4' and resid 122 through 127 removed outlier: 7.699A pdb=" N ALA 4 126 " --> pdb=" O ASP 4 122 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N SER 4 127 " --> pdb=" O SER 4 123 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 122 through 127' Processing helix chain '4' and resid 178 through 202 removed outlier: 4.226A pdb=" N ASP 4 182 " --> pdb=" O GLY 4 178 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA 4 183 " --> pdb=" O GLY 4 179 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N HIS 4 188 " --> pdb=" O VAL 4 184 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL 4 195 " --> pdb=" O MET 4 191 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU 4 198 " --> pdb=" O VAL 4 194 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS 4 200 " --> pdb=" O ALA 4 196 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N LEU 4 202 " --> pdb=" O LEU 4 198 " (cutoff:3.500A) Processing helix chain '4' and resid 219 through 235 removed outlier: 3.830A pdb=" N VAL 4 227 " --> pdb=" O ILE 4 223 " (cutoff:3.500A) Processing helix chain '4' and resid 270 through 280 removed outlier: 3.562A pdb=" N GLN 4 274 " --> pdb=" O THR 4 270 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ASP 4 277 " --> pdb=" O HIS 4 273 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N LEU 4 278 " --> pdb=" O GLN 4 274 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LEU 4 279 " --> pdb=" O GLU 4 275 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N SER 4 280 " --> pdb=" O ALA 4 276 " (cutoff:3.500A) Processing helix chain '4' and resid 372 through 386 removed outlier: 4.110A pdb=" N LEU 4 379 " --> pdb=" O SER 4 375 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N THR 4 380 " --> pdb=" O ARG 4 376 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N LYS 4 381 " --> pdb=" O GLN 4 377 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N ASP 4 383 " --> pdb=" O LEU 4 379 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLN 4 385 " --> pdb=" O LYS 4 381 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N GLY 4 386 " --> pdb=" O ILE 4 382 " (cutoff:3.500A) Processing helix chain '4' and resid 391 through 396 removed outlier: 3.999A pdb=" N LEU 4 395 " --> pdb=" O LYS 4 391 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N SER 4 396 " --> pdb=" O LEU 4 392 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 391 through 396' Processing helix chain '4' and resid 405 through 427 removed outlier: 4.014A pdb=" N LEU 4 409 " --> pdb=" O ASN 4 405 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N GLN 4 410 " --> pdb=" O GLU 4 406 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASP 4 415 " --> pdb=" O SER 4 411 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER 4 418 " --> pdb=" O LYS 4 414 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LEU 4 421 " --> pdb=" O LYS 4 417 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLU 4 425 " --> pdb=" O LEU 4 421 " (cutoff:3.500A) Processing helix chain '4' and resid 444 through 451 removed outlier: 4.235A pdb=" N ILE 4 448 " --> pdb=" O PRO 4 444 " (cutoff:3.500A) Processing helix chain '4' and resid 481 through 492 removed outlier: 3.543A pdb=" N SER 4 487 " --> pdb=" O ILE 4 483 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N THR 4 492 " --> pdb=" O LEU 4 488 " (cutoff:3.500A) Processing helix chain '4' and resid 511 through 516 removed outlier: 3.616A pdb=" N SER 4 515 " --> pdb=" O ASP 4 511 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N THR 4 516 " --> pdb=" O SER 4 512 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 511 through 516' Processing helix chain '4' and resid 528 through 533 removed outlier: 3.913A pdb=" N CYS 4 532 " --> pdb=" O GLY 4 528 " (cutoff:3.500A) Processing helix chain '4' and resid 547 through 562 removed outlier: 4.342A pdb=" N LYS 4 561 " --> pdb=" O ALA 4 557 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ASP 4 562 " --> pdb=" O THR 4 558 " (cutoff:3.500A) Processing helix chain '5' and resid 42 through 99 removed outlier: 3.987A pdb=" N LYS 5 47 " --> pdb=" O SER 5 43 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS 5 50 " --> pdb=" O LEU 5 46 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU 5 52 " --> pdb=" O LYS 5 48 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N PHE 5 57 " --> pdb=" O GLU 5 53 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP 5 66 " --> pdb=" O LYS 5 62 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU 5 67 " --> pdb=" O ALA 5 63 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU 5 69 " --> pdb=" O LYS 5 65 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU 5 81 " --> pdb=" O THR 5 77 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ARG 5 82 " --> pdb=" O MET 5 78 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLU 5 93 " --> pdb=" O ASN 5 89 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LYS 5 98 " --> pdb=" O ARG 5 94 " (cutoff:3.500A) Processing helix chain '5' and resid 100 through 114 removed outlier: 3.763A pdb=" N ARG 5 113 " --> pdb=" O ARG 5 109 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ASN 5 114 " --> pdb=" O ARG 5 110 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 47 through 50 removed outlier: 3.704A pdb=" N GLN A 47 " --> pdb=" O LYS A 60 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N LYS A 60 " --> pdb=" O LYS A 46 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N GLN A 86 " --> pdb=" O VAL A 45 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 110 through 114 removed outlier: 4.325A pdb=" N THR A 111 " --> pdb=" O ILE A 136 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N ARG A 147 " --> pdb=" O ILE A 137 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS A 145 " --> pdb=" O ASN A 140 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 58 through 64 Processing sheet with id= 4, first strand: chain 'A' and resid 145 through 150 removed outlier: 4.435A pdb=" N ALA A 154 " --> pdb=" O LEU A 150 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 41 through 44 removed outlier: 6.148A pdb=" N ALA B 42 " --> pdb=" O ASN B 184 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N GLN B 182 " --> pdb=" O THR B 44 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N LEU B 161 " --> pdb=" O VAL B 87 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL B 85 " --> pdb=" O HIS B 163 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS B 201 " --> pdb=" O VAL B 86 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 45 through 49 removed outlier: 3.579A pdb=" N VAL B 336 " --> pdb=" O GLY B 48 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N ILE B 335 " --> pdb=" O VAL B 220 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N VAL B 220 " --> pdb=" O ILE B 335 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N HIS B 273 " --> pdb=" O THR B 221 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 53 through 59 removed outlier: 4.876A pdb=" N ASN B 319 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLY B 288 " --> pdb=" O ASN B 319 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ARG B 284 " --> pdb=" O MET B 323 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 98 through 101 removed outlier: 4.559A pdb=" N GLY B 98 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR B 95 " --> pdb=" O GLY B 98 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N THR B 103 " --> pdb=" O GLY B 91 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 88 through 93 Processing sheet with id= 10, first strand: chain 'B' and resid 212 through 216 removed outlier: 4.193A pdb=" N GLU B 213 " --> pdb=" O ILE B 282 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 61 through 64 removed outlier: 6.872A pdb=" N SER C 61 " --> pdb=" O GLY C 78 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N GLY C 78 " --> pdb=" O SER C 61 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ARG C 76 " --> pdb=" O GLU C 63 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 224 through 230 removed outlier: 3.611A pdb=" N GLU C 226 " --> pdb=" O PRO C 205 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N PHE C 247 " --> pdb=" O GLY C 204 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 59 through 66 removed outlier: 3.809A pdb=" N THR D 56 " --> pdb=" O ASP D 59 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ILE D 61 " --> pdb=" O ARG D 54 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ARG D 54 " --> pdb=" O ILE D 61 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU D 51 " --> pdb=" O PHE D 145 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N VAL D 53 " --> pdb=" O ASP D 147 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'E' and resid 37 through 43 removed outlier: 3.866A pdb=" N THR E 38 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU E 42 " --> pdb=" O LYS E 50 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N LYS E 50 " --> pdb=" O LEU E 42 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'E' and resid 63 through 66 Processing sheet with id= 16, first strand: chain 'F' and resid 133 through 138 removed outlier: 7.667A pdb=" N TYR F 133 " --> pdb=" O ILE F 89 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LYS F 82 " --> pdb=" O VAL F 119 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N SER F 113 " --> pdb=" O ARG F 88 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N ASN F 112 " --> pdb=" O LEU F 207 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'G' and resid 149 through 153 removed outlier: 3.742A pdb=" N LEU G 150 " --> pdb=" O LEU G 200 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'H' and resid 5 through 12 removed outlier: 4.831A pdb=" N GLN H 51 " --> pdb=" O VAL H 12 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'H' and resid 16 through 20 Processing sheet with id= 20, first strand: chain 'H' and resid 100 through 105 removed outlier: 6.094A pdb=" N LYS H 110 " --> pdb=" O VAL H 128 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'H' and resid 132 through 137 removed outlier: 5.929A pdb=" N GLU H 143 " --> pdb=" O SER H 137 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N HIS H 183 " --> pdb=" O LYS H 89 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'I' and resid 49 through 52 removed outlier: 5.712A pdb=" N HIS I 49 " --> pdb=" O MET I 58 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'J' and resid 45 through 50 removed outlier: 6.384A pdb=" N VAL J 46 " --> pdb=" O VAL J 67 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N VAL J 67 " --> pdb=" O VAL J 46 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N SER J 48 " --> pdb=" O ILE J 65 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ALA J 50 " --> pdb=" O GLU J 63 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N GLU J 63 " --> pdb=" O ALA J 50 " (cutoff:3.500A) removed outlier: 5.512A pdb=" N ILE J 65 " --> pdb=" O VAL J 23 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N SER J 22 " --> pdb=" O GLY J 124 " (cutoff:3.500A) removed outlier: 7.873A pdb=" N GLY J 124 " --> pdb=" O SER J 22 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'K' and resid 97 through 102 removed outlier: 5.212A pdb=" N ASN K 232 " --> pdb=" O VAL K 102 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'K' and resid 123 through 126 Processing sheet with id= 26, first strand: chain 'K' and resid 242 through 247 removed outlier: 4.968A pdb=" N THR K 242 " --> pdb=" O ASN K 85 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N SER K 278 " --> pdb=" O ASN K 84 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'L' and resid 56 through 59 Processing sheet with id= 28, first strand: chain 'M' and resid 19 through 24 removed outlier: 4.336A pdb=" N ARG M 19 " --> pdb=" O ILE M 35 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE M 23 " --> pdb=" O LYS M 31 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS M 31 " --> pdb=" O ILE M 23 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LEU M 45 " --> pdb=" O VAL M 36 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'N' and resid 35 through 39 removed outlier: 6.810A pdb=" N VAL N 35 " --> pdb=" O ARG N 65 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N ILE N 61 " --> pdb=" O ALA N 39 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N GLY N 58 " --> pdb=" O ASP N 136 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N ILE N 133 " --> pdb=" O LEU N 116 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'N' and resid 118 through 123 removed outlier: 5.500A pdb=" N SER N 118 " --> pdb=" O ILE N 133 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N ILE N 133 " --> pdb=" O SER N 118 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N TRP N 120 " --> pdb=" O GLU N 131 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N GLU N 131 " --> pdb=" O TRP N 120 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASN N 122 " --> pdb=" O TYR N 129 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'O' and resid 6 through 10 Processing sheet with id= 32, first strand: chain 'P' and resid 14 through 20 removed outlier: 3.552A pdb=" N ASN P 120 " --> pdb=" O HIS P 145 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N HIS P 116 " --> pdb=" O VAL P 149 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'P' and resid 124 through 132 removed outlier: 4.993A pdb=" N LYS P 124 " --> pdb=" O SER P 141 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N SER P 141 " --> pdb=" O LYS P 124 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ARG P 126 " --> pdb=" O TYR P 139 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N TYR P 139 " --> pdb=" O ARG P 126 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N ARG P 128 " --> pdb=" O ASN P 137 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ASN P 137 " --> pdb=" O ARG P 128 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N TYR P 130 " --> pdb=" O ARG P 135 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N ARG P 135 " --> pdb=" O TYR P 130 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N ALA P 132 " --> pdb=" O HIS P 133 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'Q' and resid 79 through 83 removed outlier: 3.631A pdb=" N LEU Q 138 " --> pdb=" O THR Q 80 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'S' and resid 24 through 31 removed outlier: 4.510A pdb=" N GLU S 6 " --> pdb=" O ILE S 64 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE S 10 " --> pdb=" O SER S 60 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N SER S 60 " --> pdb=" O ILE S 10 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'S' and resid 89 through 96 removed outlier: 4.772A pdb=" N ASN S 74 " --> pdb=" O ILE S 129 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA S 127 " --> pdb=" O GLY S 76 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS S 125 " --> pdb=" O TRP S 78 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'T' and resid 72 through 79 removed outlier: 3.735A pdb=" N LEU T 91 " --> pdb=" O VAL T 72 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'U' and resid 54 through 58 removed outlier: 3.620A pdb=" N THR U 55 " --> pdb=" O VAL U 66 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N VAL U 66 " --> pdb=" O THR U 55 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N ASN U 101 " --> pdb=" O THR U 14 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N THR U 16 " --> pdb=" O ASN U 101 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N GLU U 102 " --> pdb=" O THR U 98 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TYR U 108 " --> pdb=" O TRP U 92 " (cutoff:3.500A) removed outlier: 8.101A pdb=" N TRP U 92 " --> pdb=" O TYR U 108 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'V' and resid 20 through 24 removed outlier: 4.103A pdb=" N ALA V 21 " --> pdb=" O ILE V 36 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ILE V 36 " --> pdb=" O ALA V 21 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'V' and resid 56 through 60 removed outlier: 4.513A pdb=" N ASP V 56 " --> pdb=" O VAL V 78 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ASP V 97 " --> pdb=" O ALA V 82 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ALA V 82 " --> pdb=" O ASP V 97 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'V' and resid 84 through 87 removed outlier: 3.975A pdb=" N VAL V 91 " --> pdb=" O ARG V 87 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'W' and resid 63 through 67 removed outlier: 8.753A pdb=" N ARG W 38 " --> pdb=" O ASN W 223 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'W' and resid 120 through 123 Processing sheet with id= 44, first strand: chain 'W' and resid 135 through 138 removed outlier: 6.835A pdb=" N PHE W 135 " --> pdb=" O VAL W 188 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N TYR W 186 " --> pdb=" O ILE W 137 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'W' and resid 173 through 176 removed outlier: 3.766A pdb=" N LYS W 179 " --> pdb=" O LYS W 176 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'X' and resid 81 through 86 removed outlier: 3.802A pdb=" N LYS X 120 " --> pdb=" O VAL X 86 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N THR X 119 " --> pdb=" O ARG X 115 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'Y' and resid 56 through 59 removed outlier: 3.939A pdb=" N GLN Y 66 " --> pdb=" O VAL Y 58 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'Y' and resid 72 through 75 removed outlier: 3.778A pdb=" N SER Y 72 " --> pdb=" O GLN Y 81 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Z' and resid 9 through 13 removed outlier: 4.469A pdb=" N LYS Z 9 " --> pdb=" O ILE Z 25 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS Z 21 " --> pdb=" O VAL Z 13 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL Z 24 " --> pdb=" O ALA Z 44 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N LEU Z 42 " --> pdb=" O VAL Z 26 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N HIS Z 40 " --> pdb=" O HIS Z 29 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LYS Z 27 " --> pdb=" O LEU Z 42 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Z' and resid 42 through 45 Processing sheet with id= 51, first strand: chain 'b' and resid 204 through 210 removed outlier: 3.852A pdb=" N PHE b 209 " --> pdb=" O PHE b 216 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N ARG b 168 " --> pdb=" O ARG b 215 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N THR b 221 " --> pdb=" O ILE b 172 " (cutoff:3.500A) removed outlier: 5.497A pdb=" N GLY b 174 " --> pdb=" O THR b 221 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N CYS b 249 " --> pdb=" O THR b 169 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N SER b 282 " --> pdb=" O SER b 248 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU b 316 " --> pdb=" O VAL b 283 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'c' and resid 22 through 25 removed outlier: 6.804A pdb=" N LYS c 22 " --> pdb=" O LEU c 93 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU c 41 " --> pdb=" O ILE c 92 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS c 66 " --> pdb=" O LYS c 40 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'd' and resid 48 through 51 removed outlier: 5.168A pdb=" N ASP d 48 " --> pdb=" O LEU d 89 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL d 8 " --> pdb=" O ARG d 77 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N THR d 9 " --> pdb=" O VAL d 109 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL d 107 " --> pdb=" O GLU d 11 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'e' and resid 71 through 77 Processing sheet with id= 55, first strand: chain 'f' and resid 11 through 15 removed outlier: 6.844A pdb=" N LEU f 29 " --> pdb=" O LEU f 14 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N ARG f 82 " --> pdb=" O THR f 72 " (cutoff:3.500A) removed outlier: 5.958A pdb=" N LYS f 63 " --> pdb=" O ALA f 55 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA f 55 " --> pdb=" O LYS f 63 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N LYS f 47 " --> pdb=" O VAL f 71 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ARG f 48 " --> pdb=" O PHE f 101 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'f' and resid 8 through 14 removed outlier: 3.824A pdb=" N ALA f 96 " --> pdb=" O HIS f 13 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'g' and resid 19 through 24 removed outlier: 4.747A pdb=" N LYS g 19 " --> pdb=" O VAL g 35 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL g 35 " --> pdb=" O LYS g 19 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'k' and resid 2 through 5 removed outlier: 4.544A pdb=" N VAL k 55 " --> pdb=" O ILE k 5 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ASN k 76 " --> pdb=" O ALA k 23 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N ILE k 27 " --> pdb=" O LEU k 78 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'm' and resid 282 through 286 removed outlier: 6.446A pdb=" N TYR m 257 " --> pdb=" O PRO m 282 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N HIS m 254 " --> pdb=" O ASP m 223 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N VAL m 225 " --> pdb=" O HIS m 254 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE m 256 " --> pdb=" O VAL m 225 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE m 320 " --> pdb=" O ILE m 365 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N CYS m 367 " --> pdb=" O PHE m 320 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N GLY m 322 " --> pdb=" O CYS m 367 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE m 362 " --> pdb=" O LEU m 358 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP m 366 " --> pdb=" O GLN m 354 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLN m 354 " --> pdb=" O ASP m 366 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'n' and resid 177 through 182 removed outlier: 3.634A pdb=" N LYS n 178 " --> pdb=" O GLN n 189 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N GLY n 185 " --> pdb=" O SER n 182 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N TRP n 199 " --> pdb=" O TYR n 188 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'n' and resid 385 through 388 removed outlier: 3.565A pdb=" N ILE n 411 " --> pdb=" O TYR n 366 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'o' and resid 118 through 123 removed outlier: 5.013A pdb=" N TYR o 134 " --> pdb=" O ALA o 123 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N PHE o 139 " --> pdb=" O GLY o 91 " (cutoff:3.500A) removed outlier: 8.295A pdb=" N GLY o 91 " --> pdb=" O PHE o 139 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLN o 163 " --> pdb=" O SER o 96 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'p' and resid 46 through 50 removed outlier: 8.875A pdb=" N THR p 46 " --> pdb=" O SER p 58 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ILE p 54 " --> pdb=" O GLY p 50 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N GLY p 53 " --> pdb=" O GLY p 66 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LYS p 62 " --> pdb=" O CYS p 57 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'r' and resid 148 through 151 Processing sheet with id= 65, first strand: chain 'r' and resid 192 through 195 removed outlier: 7.450A pdb=" N ASN r 256 " --> pdb=" O THR r 246 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N TYR r 242 " --> pdb=" O LEU r 260 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N THR r 219 " --> pdb=" O VAL r 245 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N ILE r 220 " --> pdb=" O LYS r 201 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 't' and resid 128 through 134 removed outlier: 4.213A pdb=" N GLU t 131 " --> pdb=" O LYS t 102 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS t 102 " --> pdb=" O GLU t 131 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 't' and resid 194 through 198 removed outlier: 3.753A pdb=" N GLY t 197 " --> pdb=" O PHE t 143 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG t 146 " --> pdb=" O THR t 173 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR t 173 " --> pdb=" O ARG t 146 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N ASN t 172 " --> pdb=" O LEU t 273 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'u' and resid 18 through 22 Processing sheet with id= 69, first strand: chain 'v' and resid 56 through 60 removed outlier: 3.529A pdb=" N PHE v 60 " --> pdb=" O PHE v 32 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU v 86 " --> pdb=" O GLN v 29 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N SER v 92 " --> pdb=" O GLY v 35 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N SER v 85 " --> pdb=" O THR v 105 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N SER v 93 " --> pdb=" O LYS v 97 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ASN v 98 " --> pdb=" O VAL v 118 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ARG v 104 " --> pdb=" O ASP v 112 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP v 112 " --> pdb=" O ARG v 104 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLU v 115 " --> pdb=" O GLY v 235 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP v 231 " --> pdb=" O ALA v 119 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'v' and resid 262 through 266 removed outlier: 6.272A pdb=" N ASN v 262 " --> pdb=" O ARG v 274 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N ASP v 270 " --> pdb=" O ASP v 266 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'v' and resid 112 through 115 removed outlier: 4.969A pdb=" N ARG v 236 " --> pdb=" O GLU v 115 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'v' and resid 204 through 208 No H-bonds generated for sheet with id= 72 Processing sheet with id= 73, first strand: chain 'w' and resid 19 through 23 Processing sheet with id= 74, first strand: chain 'w' and resid 69 through 72 Processing sheet with id= 75, first strand: chain 'x' and resid 49 through 53 removed outlier: 3.749A pdb=" N VAL x 32 " --> pdb=" O PRO x 52 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE x 117 " --> pdb=" O SER x 33 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'x' and resid 133 through 136 removed outlier: 3.724A pdb=" N ARG x 511 " --> pdb=" O SER x 503 " (cutoff:3.500A) removed outlier: 5.397A pdb=" N ARG x 500 " --> pdb=" O SER x 495 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP x 493 " --> pdb=" O CYS x 502 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'x' and resid 148 through 152 removed outlier: 6.381A pdb=" N ARG x 158 " --> pdb=" O ALA x 152 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N SER x 157 " --> pdb=" O CYS x 173 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ILE x 170 " --> pdb=" O MET x 179 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'x' and resid 190 through 195 removed outlier: 3.689A pdb=" N CYS x 191 " --> pdb=" O GLY x 204 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N VAL x 200 " --> pdb=" O SER x 195 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR x 203 " --> pdb=" O ARG x 211 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ARG x 211 " --> pdb=" O THR x 203 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N SER x 205 " --> pdb=" O THR x 209 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N THR x 209 " --> pdb=" O SER x 205 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'x' and resid 234 through 238 removed outlier: 3.705A pdb=" N SER x 234 " --> pdb=" O SER x 254 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N ARG x 250 " --> pdb=" O GLU x 238 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'x' and resid 283 through 287 removed outlier: 5.071A pdb=" N LEU x 291 " --> pdb=" O GLY x 287 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER x 294 " --> pdb=" O ARG x 302 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG x 302 " --> pdb=" O SER x 294 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER x 296 " --> pdb=" O THR x 300 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N THR x 300 " --> pdb=" O SER x 296 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'x' and resid 324 through 329 removed outlier: 4.676A pdb=" N HIS x 325 " --> pdb=" O ALA x 377 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA x 377 " --> pdb=" O HIS x 325 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N MET x 373 " --> pdb=" O SER x 329 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N PHE x 384 " --> pdb=" O THR x 376 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER x 378 " --> pdb=" O THR x 382 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N THR x 382 " --> pdb=" O SER x 378 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ALA x 396 " --> pdb=" O LEU x 385 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'x' and resid 406 through 411 removed outlier: 3.723A pdb=" N HIS x 407 " --> pdb=" O ALA x 420 " (cutoff:3.500A) removed outlier: 5.669A pdb=" N TYR x 416 " --> pdb=" O SER x 411 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'x' and resid 425 through 429 Processing sheet with id= 84, first strand: chain 'x' and resid 448 through 453 removed outlier: 3.914A pdb=" N GLN x 449 " --> pdb=" O CYS x 462 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N LEU x 458 " --> pdb=" O SER x 453 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N SER x 463 " --> pdb=" O THR x 467 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N THR x 467 " --> pdb=" O SER x 463 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'y' and resid 1 through 5 Processing sheet with id= 86, first strand: chain 'y' and resid 23 through 27 Processing sheet with id= 87, first strand: chain 'y' and resid 69 through 74 Processing sheet with id= 88, first strand: chain '4' and resid 93 through 97 removed outlier: 3.548A pdb=" N ASP 4 137 " --> pdb=" O ILE 4 160 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N ILE 4 160 " --> pdb=" O ASP 4 137 " (cutoff:3.500A) removed outlier: 13.654A pdb=" N THR 4 151 " --> pdb=" O VAL 4 508 " (cutoff:3.500A) removed outlier: 9.498A pdb=" N VAL 4 508 " --> pdb=" O THR 4 151 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N GLU 4 153 " --> pdb=" O THR 4 506 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N THR 4 506 " --> pdb=" O GLU 4 153 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N CYS 4 504 " --> pdb=" O SER 4 155 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N ARG 4 502 " --> pdb=" O THR 4 157 " (cutoff:3.500A) removed outlier: 9.191A pdb=" N VAL 4 159 " --> pdb=" O VAL 4 500 " (cutoff:3.500A) removed outlier: 13.504A pdb=" N VAL 4 500 " --> pdb=" O VAL 4 159 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N LYS 4 322 " --> pdb=" O VAL 4 239 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain '4' and resid 265 through 268 removed outlier: 5.971A pdb=" N LYS 4 265 " --> pdb=" O ARG 4 246 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain '4' and resid 335 through 340 removed outlier: 4.820A pdb=" N ILE 4 437 " --> pdb=" O VAL 4 340 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain '4' and resid 242 through 246 Processing sheet with id= 92, first strand: chain '4' and resid 506 through 510 removed outlier: 4.077A pdb=" N THR 4 506 " --> pdb=" O LEU 4 525 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N CYS 4 510 " --> pdb=" O GLU 4 521 " (cutoff:3.500A) 3085 hydrogen bonds defined for protein. 9162 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2135 hydrogen bonds 3482 hydrogen bond angles 0 basepair planarities 880 basepair parallelities 1723 stacking parallelities Total time for adding SS restraints: 182.10 Time building geometry restraints manager: 58.07 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 35986 1.34 - 1.46: 52102 1.46 - 1.59: 71445 1.59 - 1.71: 6790 1.71 - 1.83: 365 Bond restraints: 166688 Sorted by residual: bond pdb=" C GLY m 182 " pdb=" O GLY m 182 " ideal model delta sigma weight residual 1.231 1.351 -0.120 2.00e-02 2.50e+03 3.62e+01 bond pdb=" C ASN t 322 " pdb=" O ASN t 322 " ideal model delta sigma weight residual 1.231 1.346 -0.115 2.00e-02 2.50e+03 3.33e+01 bond pdb=" C5 GTP b 701 " pdb=" C6 GTP b 701 " ideal model delta sigma weight residual 1.390 1.487 -0.097 2.00e-02 2.50e+03 2.34e+01 bond pdb=" N PRO r 204 " pdb=" CD PRO r 204 " ideal model delta sigma weight residual 1.473 1.534 -0.061 1.40e-02 5.10e+03 1.92e+01 bond pdb=" C5 GTP m 501 " pdb=" C6 GTP m 501 " ideal model delta sigma weight residual 1.390 1.473 -0.083 2.00e-02 2.50e+03 1.72e+01 ... (remaining 166683 not shown) Histogram of bond angle deviations from ideal: 98.13 - 106.10: 20257 106.10 - 114.07: 98980 114.07 - 122.04: 80979 122.04 - 130.01: 38962 130.01 - 137.98: 2342 Bond angle restraints: 241520 Sorted by residual: angle pdb=" O3' G 11307 " pdb=" C3' G 11307 " pdb=" C2' G 11307 " ideal model delta sigma weight residual 109.50 126.02 -16.52 1.50e+00 4.44e-01 1.21e+02 angle pdb=" O3' U 13341 " pdb=" C3' U 13341 " pdb=" C2' U 13341 " ideal model delta sigma weight residual 109.50 123.78 -14.28 1.50e+00 4.44e-01 9.06e+01 angle pdb=" N LEU e 126 " pdb=" CA LEU e 126 " pdb=" C LEU e 126 " ideal model delta sigma weight residual 110.88 122.21 -11.33 1.28e+00 6.10e-01 7.84e+01 angle pdb=" O3' U 1 305 " pdb=" C3' U 1 305 " pdb=" C2' U 1 305 " ideal model delta sigma weight residual 109.50 122.67 -13.17 1.50e+00 4.44e-01 7.70e+01 angle pdb=" C4' C 1 637 " pdb=" C3' C 1 637 " pdb=" O3' C 1 637 " ideal model delta sigma weight residual 109.40 122.14 -12.74 1.50e+00 4.44e-01 7.21e+01 ... (remaining 241515 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.97: 94691 35.97 - 71.94: 9459 71.94 - 107.92: 1021 107.92 - 143.89: 73 143.89 - 179.86: 156 Dihedral angle restraints: 105400 sinusoidal: 74890 harmonic: 30510 Sorted by residual: dihedral pdb=" CA PRO T 53 " pdb=" C PRO T 53 " pdb=" N HIS T 54 " pdb=" CA HIS T 54 " ideal model delta harmonic sigma weight residual -180.00 -45.72 -134.28 0 5.00e+00 4.00e-02 7.21e+02 dihedral pdb=" CA LEU 4 473 " pdb=" C LEU 4 473 " pdb=" N PRO 4 474 " pdb=" CA PRO 4 474 " ideal model delta harmonic sigma weight residual 180.00 47.05 132.95 0 5.00e+00 4.00e-02 7.07e+02 dihedral pdb=" CA GLY n 97 " pdb=" C GLY n 97 " pdb=" N GLU n 98 " pdb=" CA GLU n 98 " ideal model delta harmonic sigma weight residual -180.00 -48.23 -131.77 0 5.00e+00 4.00e-02 6.95e+02 ... (remaining 105397 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.176: 27198 0.176 - 0.353: 2481 0.353 - 0.529: 59 0.529 - 0.705: 19 0.705 - 0.882: 2 Chirality restraints: 29759 Sorted by residual: chirality pdb=" C3' A 11302 " pdb=" C4' A 11302 " pdb=" O3' A 11302 " pdb=" C2' A 11302 " both_signs ideal model delta sigma weight residual False -2.74 -1.86 -0.88 2.00e-01 2.50e+01 1.94e+01 chirality pdb=" C3' G 11307 " pdb=" C4' G 11307 " pdb=" O3' G 11307 " pdb=" C2' G 11307 " both_signs ideal model delta sigma weight residual False -2.74 -2.03 -0.72 2.00e-01 2.50e+01 1.29e+01 chirality pdb=" C3' U 11128 " pdb=" C4' U 11128 " pdb=" O3' U 11128 " pdb=" C2' U 11128 " both_signs ideal model delta sigma weight residual False -2.74 -2.09 -0.65 2.00e-01 2.50e+01 1.06e+01 ... (remaining 29756 not shown) Planarity restraints: 17975 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A 11858 " -0.063 2.00e-02 2.50e+03 2.72e-02 2.04e+01 pdb=" N9 A 11858 " 0.057 2.00e-02 2.50e+03 pdb=" C8 A 11858 " 0.005 2.00e-02 2.50e+03 pdb=" N7 A 11858 " 0.000 2.00e-02 2.50e+03 pdb=" C5 A 11858 " 0.005 2.00e-02 2.50e+03 pdb=" C6 A 11858 " -0.017 2.00e-02 2.50e+03 pdb=" N6 A 11858 " -0.013 2.00e-02 2.50e+03 pdb=" N1 A 11858 " -0.007 2.00e-02 2.50e+03 pdb=" C2 A 11858 " 0.005 2.00e-02 2.50e+03 pdb=" N3 A 11858 " 0.015 2.00e-02 2.50e+03 pdb=" C4 A 11858 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' A 13016 " -0.052 2.00e-02 2.50e+03 2.34e-02 1.50e+01 pdb=" N9 A 13016 " 0.054 2.00e-02 2.50e+03 pdb=" C8 A 13016 " 0.004 2.00e-02 2.50e+03 pdb=" N7 A 13016 " -0.002 2.00e-02 2.50e+03 pdb=" C5 A 13016 " -0.004 2.00e-02 2.50e+03 pdb=" C6 A 13016 " -0.010 2.00e-02 2.50e+03 pdb=" N6 A 13016 " -0.008 2.00e-02 2.50e+03 pdb=" N1 A 13016 " -0.006 2.00e-02 2.50e+03 pdb=" C2 A 13016 " 0.003 2.00e-02 2.50e+03 pdb=" N3 A 13016 " 0.011 2.00e-02 2.50e+03 pdb=" C4 A 13016 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TYR B 137 " -0.017 2.00e-02 2.50e+03 3.34e-02 1.12e+01 pdb=" C TYR B 137 " 0.058 2.00e-02 2.50e+03 pdb=" O TYR B 137 " -0.022 2.00e-02 2.50e+03 pdb=" N ALA B 138 " -0.020 2.00e-02 2.50e+03 ... (remaining 17972 not shown) Histogram of nonbonded interaction distances: 1.20 - 1.94: 18 1.94 - 2.68: 6164 2.68 - 3.42: 194920 3.42 - 4.16: 449844 4.16 - 4.90: 675469 Nonbonded interactions: 1326415 Sorted by model distance: nonbonded pdb=" O2' C 3 98 " pdb=" O5' G 3 99 " model vdw 1.197 2.440 nonbonded pdb=" O2' G 12528 " pdb=" O5' A 12529 " model vdw 1.205 2.440 nonbonded pdb=" N3 U 13153 " pdb=" O2 U 13293 " model vdw 1.379 2.520 nonbonded pdb=" O ALA b 368 " pdb=" NE2 GLN y 178 " model vdw 1.527 2.520 nonbonded pdb=" O LEU O 52 " pdb=" OD1 ASP O 56 " model vdw 1.532 3.040 ... (remaining 1326410 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=0.21 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic 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: 1.700 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: 0.150 Extract box with map and model: 13.130 Check model and map are aligned: 1.650 Set scattering table: 1.050 Process input model: 502.420 Find NCS groups from input model: 3.720 Set up NCS constraints: 0.370 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:2.640 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 526.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7564 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 0.120 166688 Z= 0.424 Angle : 1.088 16.520 241520 Z= 0.729 Chirality : 0.090 0.882 29759 Planarity : 0.004 0.080 17975 Dihedral : 24.057 179.859 85628 Min Nonbonded Distance : 1.197 Molprobity Statistics. All-atom Clashscore : 3.64 Ramachandran Plot: Outliers : 2.46 % Allowed : 7.25 % Favored : 90.29 % Rotamer: Outliers : 8.22 % Allowed : 11.04 % Favored : 80.74 % Cbeta Deviations : 0.07 % Peptide Plane: Cis-proline : 3.08 % Cis-general : 0.13 % Twisted Proline : 4.03 % Twisted General : 1.52 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.22 (0.07), residues: 10349 helix: -1.85 (0.07), residues: 3656 sheet: -1.82 (0.13), residues: 1332 loop : -2.43 (0.07), residues: 5361 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP r 45 HIS 0.007 0.001 HIS J 109 PHE 0.027 0.002 PHE F 229 TYR 0.036 0.002 TYR D 226 ARG 0.015 0.001 ARG D 107 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3743 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 743 poor density : 3000 time to evaluate : 8.702 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: A 28 LYS cc_start: 0.7620 (mttm) cc_final: 0.7351 (mtmt) REVERT: A 49 VAL cc_start: 0.8501 (p) cc_final: 0.8208 (m) REVERT: A 72 ARG cc_start: 0.7322 (mtm110) cc_final: 0.6826 (mmm160) REVERT: A 95 SER cc_start: 0.8832 (p) cc_final: 0.8606 (p) REVERT: A 115 ASN cc_start: 0.8583 (t0) cc_final: 0.7920 (t0) REVERT: A 147 ARG cc_start: 0.7766 (ttt180) cc_final: 0.7159 (ttp-110) REVERT: A 159 SER cc_start: 0.8124 (t) cc_final: 0.7819 (t) REVERT: A 198 LYS cc_start: 0.8451 (mttp) cc_final: 0.7874 (mtmt) REVERT: B 5 LYS cc_start: 0.6772 (tttp) cc_final: 0.6387 (tttt) REVERT: B 66 LYS cc_start: 0.7976 (mtpm) cc_final: 0.7645 (mmtm) REVERT: B 97 ARG cc_start: 0.8590 (OUTLIER) cc_final: 0.8379 (ttp80) REVERT: B 112 ASP cc_start: 0.7339 (t0) cc_final: 0.6942 (t0) REVERT: B 132 LYS cc_start: 0.7986 (OUTLIER) cc_final: 0.7705 (ttmt) REVERT: B 147 GLU cc_start: 0.6992 (mm-30) cc_final: 0.6676 (tp30) REVERT: B 171 LEU cc_start: 0.8473 (OUTLIER) cc_final: 0.8166 (tt) REVERT: B 178 LEU cc_start: 0.8186 (OUTLIER) cc_final: 0.7926 (mm) REVERT: B 190 GLU cc_start: 0.7441 (OUTLIER) cc_final: 0.7056 (mt-10) REVERT: B 193 ASP cc_start: 0.7434 (m-30) cc_final: 0.6954 (m-30) REVERT: B 196 ARG cc_start: 0.7758 (tpm170) cc_final: 0.7457 (ttm-80) REVERT: B 197 GLU cc_start: 0.7431 (mt-10) cc_final: 0.6552 (tm-30) REVERT: B 206 ASP cc_start: 0.7195 (p0) cc_final: 0.6953 (p0) REVERT: B 211 GLN cc_start: 0.7853 (mt0) cc_final: 0.6955 (mp10) REVERT: B 236 LYS cc_start: 0.7785 (OUTLIER) cc_final: 0.7481 (tttm) REVERT: B 241 LYS cc_start: 0.6828 (OUTLIER) cc_final: 0.6525 (tptp) REVERT: B 300 ARG cc_start: 0.4326 (OUTLIER) cc_final: 0.3580 (pmm-80) REVERT: B 302 LYS cc_start: 0.8162 (mtpp) cc_final: 0.7692 (mmtm) REVERT: B 339 ARG cc_start: 0.7228 (OUTLIER) cc_final: 0.6836 (ttp-170) REVERT: B 360 ASP cc_start: 0.8124 (t0) cc_final: 0.7885 (t0) REVERT: B 377 HIS cc_start: 0.7085 (OUTLIER) cc_final: 0.6741 (t70) REVERT: B 380 MET cc_start: 0.8022 (mmt) cc_final: 0.7641 (mtt) REVERT: C 14 GLU cc_start: 0.6844 (OUTLIER) cc_final: 0.6591 (mp0) REVERT: C 20 LEU cc_start: 0.7661 (mt) cc_final: 0.7451 (mp) REVERT: C 74 ILE cc_start: 0.8254 (mp) cc_final: 0.7940 (tp) REVERT: C 107 ARG cc_start: 0.7492 (ttm-80) cc_final: 0.7188 (ttm110) REVERT: C 147 GLU cc_start: 0.6621 (pt0) cc_final: 0.6238 (pt0) REVERT: C 160 GLN cc_start: 0.8059 (mm-40) cc_final: 0.7813 (mm-40) REVERT: C 196 ASN cc_start: 0.9201 (OUTLIER) cc_final: 0.8880 (m-40) REVERT: C 203 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.7931 (mmt180) REVERT: C 259 ASP cc_start: 0.8125 (m-30) cc_final: 0.7615 (m-30) REVERT: C 278 SER cc_start: 0.8104 (m) cc_final: 0.7849 (p) REVERT: C 290 ILE cc_start: 0.6855 (mt) cc_final: 0.6655 (mt) REVERT: C 319 LYS cc_start: 0.6944 (pttt) cc_final: 0.6710 (pttt) REVERT: C 345 GLU cc_start: 0.6735 (OUTLIER) cc_final: 0.5757 (mt-10) REVERT: C 357 GLU cc_start: 0.7517 (mt-10) cc_final: 0.7168 (mm-30) REVERT: D 83 LEU cc_start: 0.8777 (mt) cc_final: 0.8502 (tp) REVERT: D 88 ILE cc_start: 0.7348 (mt) cc_final: 0.6897 (mm) REVERT: D 143 LYS cc_start: 0.8108 (ptpt) cc_final: 0.7686 (tppt) REVERT: D 176 SER cc_start: 0.8338 (OUTLIER) cc_final: 0.7629 (p) REVERT: D 194 LEU cc_start: 0.7361 (tt) cc_final: 0.7137 (tt) REVERT: D 204 VAL cc_start: 0.6569 (t) cc_final: 0.6329 (t) REVERT: D 208 MET cc_start: 0.5855 (mtp) cc_final: 0.4888 (mtp) REVERT: D 223 PHE cc_start: 0.7114 (m-80) cc_final: 0.6490 (m-80) REVERT: D 238 ASP cc_start: 0.6770 (m-30) cc_final: 0.6417 (m-30) REVERT: D 250 ASP cc_start: 0.5398 (t0) cc_final: 0.4617 (p0) REVERT: D 268 GLU cc_start: 0.6930 (tp30) cc_final: 0.6241 (tp30) REVERT: D 270 LYS cc_start: 0.6075 (mttt) cc_final: 0.5569 (mtpt) REVERT: D 277 LEU cc_start: 0.4487 (OUTLIER) cc_final: 0.4280 (mt) REVERT: E 22 ARG cc_start: 0.7610 (OUTLIER) cc_final: 0.7310 (mtt180) REVERT: E 48 ARG cc_start: 0.8209 (ptp90) cc_final: 0.7977 (ptt-90) REVERT: E 104 GLU cc_start: 0.7999 (tt0) cc_final: 0.7410 (tm-30) REVERT: E 137 ASP cc_start: 0.7008 (m-30) cc_final: 0.6795 (m-30) REVERT: E 175 LYS cc_start: 0.7816 (tttt) cc_final: 0.7272 (mmtm) REVERT: F 53 LYS cc_start: 0.7619 (tttm) cc_final: 0.7164 (ttpt) REVERT: F 75 TYR cc_start: 0.7731 (m-80) cc_final: 0.7440 (m-80) REVERT: F 80 GLN cc_start: 0.7593 (mt0) cc_final: 0.7069 (mt0) REVERT: F 104 GLN cc_start: 0.8067 (mt0) cc_final: 0.7620 (tt0) REVERT: F 175 LYS cc_start: 0.8635 (ttmm) cc_final: 0.8419 (ptpp) REVERT: F 208 SER cc_start: 0.8809 (t) cc_final: 0.8562 (p) REVERT: G 62 LYS cc_start: 0.7602 (ttpt) cc_final: 0.7339 (ttmm) REVERT: G 63 LYS cc_start: 0.8258 (OUTLIER) cc_final: 0.7781 (tptt) REVERT: G 70 LYS cc_start: 0.8076 (mmmt) cc_final: 0.7793 (mtpt) REVERT: G 89 GLU cc_start: 0.7979 (OUTLIER) cc_final: 0.7550 (tp30) REVERT: G 137 ASN cc_start: 0.8362 (m-40) cc_final: 0.8026 (m-40) REVERT: G 146 LYS cc_start: 0.7670 (OUTLIER) cc_final: 0.7446 (mptt) REVERT: G 171 LYS cc_start: 0.7536 (tptt) cc_final: 0.7211 (mtmt) REVERT: G 208 GLU cc_start: 0.8248 (tp30) cc_final: 0.7863 (tp30) REVERT: G 215 VAL cc_start: 0.8363 (t) cc_final: 0.8136 (t) REVERT: H 8 GLN cc_start: 0.8291 (mm-40) cc_final: 0.7760 (mm110) REVERT: H 54 LYS cc_start: 0.7063 (mtmt) cc_final: 0.6473 (tttm) REVERT: H 63 LYS cc_start: 0.7671 (mmtp) cc_final: 0.6971 (ttpt) REVERT: H 90 MET cc_start: 0.8557 (mtp) cc_final: 0.8050 (mtp) REVERT: H 93 VAL cc_start: 0.8777 (t) cc_final: 0.8361 (m) REVERT: H 100 ASN cc_start: 0.8239 (t0) cc_final: 0.8035 (t0) REVERT: H 102 ASN cc_start: 0.7899 (m-40) cc_final: 0.7451 (p0) REVERT: H 115 ARG cc_start: 0.8004 (mtt-85) cc_final: 0.7774 (mtp85) REVERT: H 129 ARG cc_start: 0.7003 (mtt-85) cc_final: 0.6781 (mtp180) REVERT: H 135 GLU cc_start: 0.7757 (pt0) cc_final: 0.7313 (pt0) REVERT: H 171 ASP cc_start: 0.8311 (t70) cc_final: 0.8016 (t0) REVERT: H 180 TYR cc_start: 0.7372 (m-80) cc_final: 0.7171 (m-80) REVERT: I 8 ARG cc_start: 0.7005 (mtp180) cc_final: 0.6718 (mtp180) REVERT: I 39 LEU cc_start: 0.7655 (mt) cc_final: 0.7405 (mm) REVERT: I 57 TYR cc_start: 0.8133 (m-80) cc_final: 0.7908 (m-80) REVERT: I 60 THR cc_start: 0.7073 (OUTLIER) cc_final: 0.6806 (p) REVERT: I 78 LYS cc_start: 0.7394 (mttt) cc_final: 0.7148 (mtmt) REVERT: I 96 TYR cc_start: 0.7153 (t80) cc_final: 0.6914 (t80) REVERT: I 107 GLU cc_start: 0.6473 (mt-10) cc_final: 0.6127 (mp0) REVERT: I 124 LYS cc_start: 0.6422 (mttt) cc_final: 0.5961 (mtpp) REVERT: J 7 ASN cc_start: 0.6494 (OUTLIER) cc_final: 0.5224 (t0) REVERT: J 32 ARG cc_start: 0.6561 (mtm110) cc_final: 0.5372 (ttt180) REVERT: J 106 ILE cc_start: 0.5599 (OUTLIER) cc_final: 0.5384 (pt) REVERT: J 126 ASP cc_start: 0.4531 (m-30) cc_final: 0.4207 (t0) REVERT: K 48 THR cc_start: 0.7318 (t) cc_final: 0.6995 (p) REVERT: K 76 LYS cc_start: 0.7233 (tmtt) cc_final: 0.6955 (ttpt) REVERT: K 84 ASN cc_start: 0.7646 (m-40) cc_final: 0.7285 (m-40) REVERT: K 96 LYS cc_start: 0.7976 (mmtt) cc_final: 0.7316 (tttp) REVERT: K 122 LYS cc_start: 0.7830 (mttt) cc_final: 0.7526 (mttt) REVERT: K 131 ASP cc_start: 0.6173 (OUTLIER) cc_final: 0.5759 (m-30) REVERT: K 168 GLU cc_start: 0.8256 (tt0) cc_final: 0.7931 (tp30) REVERT: K 184 ASP cc_start: 0.7242 (m-30) cc_final: 0.6898 (m-30) REVERT: K 215 LYS cc_start: 0.8240 (mttt) cc_final: 0.7826 (ttmt) REVERT: K 231 MET cc_start: 0.7947 (ptp) cc_final: 0.7690 (ptm) REVERT: K 252 GLU cc_start: 0.7317 (mt-10) cc_final: 0.7056 (pt0) REVERT: K 262 ASN cc_start: 0.7915 (OUTLIER) cc_final: 0.7614 (t0) REVERT: L 9 ILE cc_start: 0.5230 (OUTLIER) cc_final: 0.4785 (tp) REVERT: L 12 ASN cc_start: 0.6441 (OUTLIER) cc_final: 0.4805 (p0) REVERT: L 23 LYS cc_start: 0.6538 (OUTLIER) cc_final: 0.6090 (tptp) REVERT: L 31 LYS cc_start: 0.7784 (mmmt) cc_final: 0.7375 (mttt) REVERT: L 34 SER cc_start: 0.8297 (m) cc_final: 0.8058 (p) REVERT: L 110 ASP cc_start: 0.7809 (m-30) cc_final: 0.7562 (m-30) REVERT: L 134 GLU cc_start: 0.6989 (OUTLIER) cc_final: 0.6156 (tp30) REVERT: M 8 LYS cc_start: 0.7289 (OUTLIER) cc_final: 0.6958 (tmtt) REVERT: M 11 ASN cc_start: 0.7770 (t0) cc_final: 0.7056 (t0) REVERT: M 12 TRP cc_start: 0.7631 (OUTLIER) cc_final: 0.6916 (m-10) REVERT: M 27 GLN cc_start: 0.8021 (mm-40) cc_final: 0.7677 (mm110) REVERT: M 36 VAL cc_start: 0.8011 (t) cc_final: 0.7770 (m) REVERT: M 102 LYS cc_start: 0.7448 (tppp) cc_final: 0.7106 (tppt) REVERT: M 107 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7473 (tt0) REVERT: N 15 GLN cc_start: 0.7909 (mt0) cc_final: 0.7328 (mm-40) REVERT: N 36 ILE cc_start: 0.9010 (mt) cc_final: 0.8797 (mt) REVERT: N 72 LYS cc_start: 0.8122 (tttt) cc_final: 0.7921 (tttm) REVERT: N 94 TYR cc_start: 0.8781 (t80) cc_final: 0.7850 (t80) REVERT: N 96 ARG cc_start: 0.8381 (mtm-85) cc_final: 0.7766 (mtp180) REVERT: N 109 ARG cc_start: 0.7957 (tpp80) cc_final: 0.7553 (tpt-90) REVERT: N 133 ILE cc_start: 0.7717 (OUTLIER) cc_final: 0.7423 (mt) REVERT: N 170 LYS cc_start: 0.7741 (tmtt) cc_final: 0.7521 (tttm) REVERT: N 192 LYS cc_start: 0.8093 (tttm) cc_final: 0.7866 (ttmt) REVERT: O 7 VAL cc_start: 0.8406 (OUTLIER) cc_final: 0.7895 (p) REVERT: O 116 LYS cc_start: 0.8672 (OUTLIER) cc_final: 0.8423 (tptt) REVERT: O 134 LYS cc_start: 0.7296 (OUTLIER) cc_final: 0.6941 (mmtm) REVERT: P 16 SER cc_start: 0.8904 (p) cc_final: 0.8343 (p) REVERT: P 18 ARG cc_start: 0.8649 (mtp180) cc_final: 0.8278 (mtp85) REVERT: P 40 GLU cc_start: 0.6909 (tt0) cc_final: 0.6706 (mm-30) REVERT: P 49 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.8057 (tp30) REVERT: P 69 ARG cc_start: 0.9187 (OUTLIER) cc_final: 0.8302 (mtt180) REVERT: P 111 LYS cc_start: 0.7677 (mtmm) cc_final: 0.7460 (mttp) REVERT: P 112 LEU cc_start: 0.7564 (tp) cc_final: 0.7096 (mt) REVERT: P 131 ARG cc_start: 0.7860 (mmm-85) cc_final: 0.6819 (mmt-90) REVERT: P 153 LYS cc_start: 0.7891 (tptt) cc_final: 0.7645 (tptt) REVERT: P 168 LEU cc_start: 0.5656 (OUTLIER) cc_final: 0.5322 (pt) REVERT: Q 27 LYS cc_start: 0.7633 (mttt) cc_final: 0.7115 (mttm) REVERT: Q 88 THR cc_start: 0.8283 (p) cc_final: 0.8079 (p) REVERT: Q 135 GLN cc_start: 0.7331 (pm20) cc_final: 0.6811 (pm20) REVERT: R 28 GLU cc_start: 0.7952 (mm-30) cc_final: 0.7526 (mm-30) REVERT: R 30 SER cc_start: 0.8459 (m) cc_final: 0.8189 (p) REVERT: R 39 ASN cc_start: 0.8228 (t0) cc_final: 0.7911 (m-40) REVERT: R 99 LEU cc_start: 0.7916 (OUTLIER) cc_final: 0.7653 (tp) REVERT: R 114 LYS cc_start: 0.7456 (mmtt) cc_final: 0.7216 (mtpp) REVERT: R 126 GLU cc_start: 0.8003 (mt-10) cc_final: 0.7689 (mt-10) REVERT: S 5 LYS cc_start: 0.7509 (mttp) cc_final: 0.7273 (mtmm) REVERT: S 12 ARG cc_start: 0.8335 (OUTLIER) cc_final: 0.7996 (ppt-90) REVERT: S 27 MET cc_start: 0.8335 (mtp) cc_final: 0.7989 (mtt) REVERT: S 34 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7729 (mt-10) REVERT: S 39 SER cc_start: 0.8538 (t) cc_final: 0.8001 (m) REVERT: S 44 PHE cc_start: 0.7493 (m-80) cc_final: 0.6316 (m-10) REVERT: S 47 LYS cc_start: 0.7330 (mttp) cc_final: 0.6408 (ttpt) REVERT: S 57 GLU cc_start: 0.8969 (pt0) cc_final: 0.8622 (pt0) REVERT: S 66 GLU cc_start: 0.7997 (tp30) cc_final: 0.7783 (tp30) REVERT: S 89 ASN cc_start: 0.8146 (m-40) cc_final: 0.7690 (m110) REVERT: S 90 MET cc_start: 0.7751 (ttm) cc_final: 0.7318 (mtt) REVERT: S 110 MET cc_start: 0.7906 (mmm) cc_final: 0.7576 (mmm) REVERT: S 149 LYS cc_start: 0.8180 (mttt) cc_final: 0.7784 (mtmm) REVERT: S 165 TYR cc_start: 0.9017 (m-80) cc_final: 0.8697 (m-80) REVERT: T 43 LYS cc_start: 0.7047 (tttp) cc_final: 0.6799 (ttpp) REVERT: T 64 VAL cc_start: 0.7984 (t) cc_final: 0.7622 (p) REVERT: T 88 ARG cc_start: 0.6348 (ptt180) cc_final: 0.6057 (mtt180) REVERT: T 102 ARG cc_start: 0.6563 (tpt-90) cc_final: 0.6178 (mmm-85) REVERT: T 106 LEU cc_start: 0.6616 (mm) cc_final: 0.6295 (mt) REVERT: T 110 LYS cc_start: 0.7233 (mttp) cc_final: 0.6739 (mmtt) REVERT: T 118 GLU cc_start: 0.5672 (OUTLIER) cc_final: 0.4980 (tm-30) REVERT: T 131 GLN cc_start: 0.8094 (OUTLIER) cc_final: 0.7746 (tt0) REVERT: U 13 LYS cc_start: 0.7727 (mtpt) cc_final: 0.6874 (ptmt) REVERT: U 14 THR cc_start: 0.8057 (m) cc_final: 0.7821 (m) REVERT: U 33 TYR cc_start: 0.7697 (t80) cc_final: 0.7457 (t80) REVERT: U 35 LYS cc_start: 0.7457 (tptt) cc_final: 0.7210 (ttpp) REVERT: U 67 SER cc_start: 0.7554 (t) cc_final: 0.7162 (p) REVERT: U 76 LEU cc_start: 0.8248 (tp) cc_final: 0.7984 (tp) REVERT: U 102 GLU cc_start: 0.7542 (mt-10) cc_final: 0.7047 (mt-10) REVERT: V 9 THR cc_start: 0.8184 (p) cc_final: 0.7729 (p) REVERT: V 11 PHE cc_start: 0.6686 (OUTLIER) cc_final: 0.5557 (t80) REVERT: V 14 SER cc_start: 0.9013 (m) cc_final: 0.8539 (t) REVERT: V 44 SER cc_start: 0.9230 (m) cc_final: 0.8894 (p) REVERT: V 57 MET cc_start: 0.8777 (ttt) cc_final: 0.8545 (ttm) REVERT: V 64 LYS cc_start: 0.7514 (mtpm) cc_final: 0.7308 (mtpt) REVERT: V 106 LYS cc_start: 0.8142 (mttm) cc_final: 0.7479 (tttt) REVERT: V 110 LYS cc_start: 0.7687 (tptt) cc_final: 0.7210 (mttm) REVERT: V 120 LYS cc_start: 0.6767 (ttpt) cc_final: 0.6092 (ttpt) REVERT: W 29 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7096 (mt-10) REVERT: W 39 TYR cc_start: 0.7441 (m-80) cc_final: 0.6432 (m-80) REVERT: W 110 ASN cc_start: 0.7745 (m-40) cc_final: 0.7357 (m-40) REVERT: W 133 LEU cc_start: 0.7318 (OUTLIER) cc_final: 0.7088 (pt) REVERT: W 136 THR cc_start: 0.7253 (p) cc_final: 0.7006 (t) REVERT: W 160 SER cc_start: 0.8650 (t) cc_final: 0.8319 (m) REVERT: W 165 MET cc_start: 0.7724 (mtm) cc_final: 0.7369 (mtp) REVERT: W 183 ASP cc_start: 0.6753 (p0) cc_final: 0.6520 (p0) REVERT: W 187 LEU cc_start: 0.6612 (OUTLIER) cc_final: 0.6339 (tt) REVERT: W 199 GLN cc_start: 0.8048 (mt0) cc_final: 0.7819 (mt0) REVERT: W 205 GLN cc_start: 0.8350 (tp40) cc_final: 0.8091 (tp40) REVERT: W 234 ASN cc_start: 0.6301 (m-40) cc_final: 0.6032 (m-40) REVERT: X 61 LYS cc_start: 0.7830 (OUTLIER) cc_final: 0.7594 (mtpp) REVERT: X 63 ILE cc_start: 0.8419 (OUTLIER) cc_final: 0.8121 (mt) REVERT: X 85 GLN cc_start: 0.8194 (tt0) cc_final: 0.7925 (tt0) REVERT: X 101 GLU cc_start: 0.7865 (tt0) cc_final: 0.7433 (tt0) REVERT: X 106 ASP cc_start: 0.7651 (m-30) cc_final: 0.7268 (m-30) REVERT: X 115 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.8129 (mtm180) REVERT: X 130 TYR cc_start: 0.7311 (m-80) cc_final: 0.6583 (m-80) REVERT: Y 4 GLN cc_start: 0.7868 (tp40) cc_final: 0.7215 (mm-40) REVERT: Y 38 GLU cc_start: 0.8273 (tt0) cc_final: 0.8015 (mp0) REVERT: Y 46 LYS cc_start: 0.7885 (tttt) cc_final: 0.7532 (ttmt) REVERT: Y 55 GLU cc_start: 0.7459 (mt-10) cc_final: 0.7108 (mp0) REVERT: Y 59 VAL cc_start: 0.8299 (OUTLIER) cc_final: 0.7978 (p) REVERT: Y 62 SER cc_start: 0.8172 (m) cc_final: 0.7930 (p) REVERT: Y 64 LYS cc_start: 0.7982 (tttm) cc_final: 0.7669 (tttp) REVERT: Y 73 VAL cc_start: 0.8542 (t) cc_final: 0.8251 (m) REVERT: Y 74 TYR cc_start: 0.8398 (t80) cc_final: 0.8103 (t80) REVERT: Y 76 LEU cc_start: 0.8810 (OUTLIER) cc_final: 0.8539 (tp) REVERT: Y 120 GLN cc_start: 0.8014 (mm-40) cc_final: 0.7805 (mm-40) REVERT: Y 126 LEU cc_start: 0.4917 (OUTLIER) cc_final: 0.4575 (tp) REVERT: Z 33 SER cc_start: 0.6910 (t) cc_final: 0.6697 (p) REVERT: Z 56 LYS cc_start: 0.8004 (mttp) cc_final: 0.7595 (mmmt) REVERT: Z 77 TYR cc_start: 0.8284 (m-10) cc_final: 0.7996 (m-80) REVERT: Z 99 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7802 (pm20) REVERT: Z 109 GLU cc_start: 0.8325 (mp0) cc_final: 0.8122 (mp0) REVERT: Z 123 GLN cc_start: 0.7959 (mm-40) cc_final: 0.7610 (mm110) REVERT: Z 128 GLN cc_start: 0.7944 (tt0) cc_final: 0.7262 (tm-30) REVERT: a 77 LYS cc_start: 0.7695 (mmtp) cc_final: 0.7367 (mtpp) REVERT: a 87 ARG cc_start: 0.7187 (ttm170) cc_final: 0.6900 (ttm170) REVERT: a 115 LYS cc_start: 0.7664 (OUTLIER) cc_final: 0.7225 (tttt) REVERT: a 117 ARG cc_start: 0.8467 (OUTLIER) cc_final: 0.8114 (mtt90) REVERT: a 120 ASN cc_start: 0.8630 (OUTLIER) cc_final: 0.7989 (t0) REVERT: a 136 GLU cc_start: 0.8140 (tt0) cc_final: 0.7905 (pt0) REVERT: b 33 ILE cc_start: 0.8896 (OUTLIER) cc_final: 0.8693 (tt) REVERT: b 47 MET cc_start: 0.8610 (mtt) cc_final: 0.8077 (mtt) REVERT: b 55 GLU cc_start: 0.7898 (mm-30) cc_final: 0.7658 (pt0) REVERT: b 62 GLU cc_start: 0.8400 (tp30) cc_final: 0.8127 (tp30) REVERT: b 73 ASP cc_start: 0.7243 (OUTLIER) cc_final: 0.6996 (m-30) REVERT: b 100 ARG cc_start: 0.7902 (ttt-90) cc_final: 0.7677 (ttt180) REVERT: b 120 GLN cc_start: 0.7891 (OUTLIER) cc_final: 0.6608 (mp-120) REVERT: b 142 LYS cc_start: 0.8043 (OUTLIER) cc_final: 0.7744 (mtpp) REVERT: b 163 ILE cc_start: 0.8147 (pp) cc_final: 0.7903 (mt) REVERT: b 164 ASP cc_start: 0.7600 (t0) cc_final: 0.6860 (t70) REVERT: b 185 ARG cc_start: 0.7382 (ttt90) cc_final: 0.5934 (ttp80) REVERT: b 191 ASP cc_start: 0.6883 (m-30) cc_final: 0.6476 (t0) REVERT: b 193 ASP cc_start: 0.8129 (m-30) cc_final: 0.7466 (t0) REVERT: b 202 LYS cc_start: 0.8193 (mtmm) cc_final: 0.7899 (mtpt) REVERT: b 211 TYR cc_start: 0.6785 (t80) cc_final: 0.6542 (t80) REVERT: b 212 LYS cc_start: 0.7002 (tppt) cc_final: 0.6628 (tppt) REVERT: b 215 ARG cc_start: 0.7559 (OUTLIER) cc_final: 0.7351 (tpp-160) REVERT: b 254 MET cc_start: 0.8432 (mtp) cc_final: 0.8113 (mtt) REVERT: b 258 GLU cc_start: 0.6027 (OUTLIER) cc_final: 0.5509 (tm-30) REVERT: b 289 LYS cc_start: 0.8011 (mttt) cc_final: 0.7647 (mtmt) REVERT: b 310 LYS cc_start: 0.7350 (mtpp) cc_final: 0.7020 (mtmt) REVERT: b 332 ARG cc_start: 0.5900 (OUTLIER) cc_final: 0.5634 (ttp-170) REVERT: b 334 LYS cc_start: 0.7494 (mttp) cc_final: 0.6934 (mmtm) REVERT: b 345 GLU cc_start: 0.7281 (OUTLIER) cc_final: 0.7052 (tp30) REVERT: b 383 LYS cc_start: 0.7886 (mttt) cc_final: 0.7609 (mtmt) REVERT: b 403 GLU cc_start: 0.7957 (tt0) cc_final: 0.7403 (tm-30) REVERT: b 419 LYS cc_start: 0.7682 (mtmt) cc_final: 0.7260 (tptt) REVERT: b 439 LYS cc_start: 0.7693 (OUTLIER) cc_final: 0.7432 (mtmt) REVERT: b 506 GLU cc_start: 0.7341 (tm-30) cc_final: 0.6529 (mt-10) REVERT: b 532 GLU cc_start: 0.7604 (mt-10) cc_final: 0.7271 (mt-10) REVERT: b 533 GLU cc_start: 0.7636 (tp30) cc_final: 0.7121 (tp30) REVERT: b 554 ARG cc_start: 0.7674 (mtp-110) cc_final: 0.6959 (mtt180) REVERT: b 561 ARG cc_start: 0.6235 (mtp85) cc_final: 0.5919 (mtm-85) REVERT: b 564 ASP cc_start: 0.7261 (m-30) cc_final: 0.6756 (m-30) REVERT: b 585 GLN cc_start: 0.7294 (OUTLIER) cc_final: 0.6911 (tt0) REVERT: b 587 ASP cc_start: 0.8238 (p0) cc_final: 0.7664 (p0) REVERT: b 615 ARG cc_start: 0.7556 (OUTLIER) cc_final: 0.7279 (ttp-110) REVERT: b 634 LEU cc_start: 0.8289 (OUTLIER) cc_final: 0.7978 (mt) REVERT: c 19 LYS cc_start: 0.8242 (pttt) cc_final: 0.7438 (tptm) REVERT: c 32 LYS cc_start: 0.7192 (mtpp) cc_final: 0.6974 (mtpt) REVERT: c 35 ARG cc_start: 0.7350 (mtm-85) cc_final: 0.7054 (mtm-85) REVERT: c 36 GLN cc_start: 0.8087 (mt0) cc_final: 0.7676 (mt0) REVERT: c 38 LYS cc_start: 0.7439 (mttm) cc_final: 0.7225 (mttp) REVERT: c 59 TYR cc_start: 0.8330 (m-80) cc_final: 0.8072 (m-10) REVERT: c 61 MET cc_start: 0.7976 (pp-130) cc_final: 0.7637 (ppp) REVERT: c 66 LYS cc_start: 0.7883 (mppt) cc_final: 0.7303 (tttt) REVERT: c 76 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7789 (pm20) REVERT: d 31 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.7468 (mmm160) REVERT: d 34 LYS cc_start: 0.7123 (mttp) cc_final: 0.6896 (mttt) REVERT: d 38 LYS cc_start: 0.7915 (tttt) cc_final: 0.7529 (mttp) REVERT: d 44 MET cc_start: 0.8423 (mmt) cc_final: 0.7333 (mmt) REVERT: d 50 ARG cc_start: 0.7752 (mpt-90) cc_final: 0.6528 (mtt180) REVERT: d 78 LYS cc_start: 0.6692 (mttt) cc_final: 0.6444 (mttt) REVERT: d 94 GLU cc_start: 0.7816 (mt-10) cc_final: 0.7573 (mt-10) REVERT: d 111 GLU cc_start: 0.3791 (OUTLIER) cc_final: 0.2959 (tm-30) REVERT: e 59 SER cc_start: 0.7682 (m) cc_final: 0.7442 (p) REVERT: e 87 MET cc_start: 0.7932 (mpm) cc_final: 0.7515 (mpp) REVERT: e 123 LYS cc_start: 0.7907 (mttt) cc_final: 0.7499 (ptpt) REVERT: f 10 LYS cc_start: 0.8273 (OUTLIER) cc_final: 0.7982 (pttt) REVERT: f 20 LYS cc_start: 0.8719 (OUTLIER) cc_final: 0.8403 (ttmt) REVERT: f 21 ARG cc_start: 0.7617 (mtt90) cc_final: 0.7054 (mmm160) REVERT: f 33 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7226 (mm-30) REVERT: f 48 ARG cc_start: 0.8318 (OUTLIER) cc_final: 0.7915 (mmm160) REVERT: f 59 VAL cc_start: 0.8183 (OUTLIER) cc_final: 0.7434 (t) REVERT: f 60 ARG cc_start: 0.8284 (OUTLIER) cc_final: 0.7931 (mpt180) REVERT: f 67 MET cc_start: 0.9057 (mtt) cc_final: 0.8813 (mtp) REVERT: f 92 LYS cc_start: 0.7803 (ttmt) cc_final: 0.6873 (ttmt) REVERT: f 105 SER cc_start: 0.8107 (t) cc_final: 0.7516 (p) REVERT: g 11 ASN cc_start: 0.8342 (t0) cc_final: 0.7949 (t0) REVERT: g 19 LYS cc_start: 0.7755 (mtmt) cc_final: 0.7068 (mmtt) REVERT: g 21 LYS cc_start: 0.7453 (ttmt) cc_final: 0.7024 (tttp) REVERT: g 24 LYS cc_start: 0.7731 (tptp) cc_final: 0.6968 (ttpt) REVERT: g 31 ARG cc_start: 0.8391 (tpp80) cc_final: 0.8117 (ttm170) REVERT: g 33 GLN cc_start: 0.7792 (mt0) cc_final: 0.7501 (tt0) REVERT: g 38 LEU cc_start: 0.8504 (mp) cc_final: 0.8275 (mp) REVERT: g 49 SER cc_start: 0.8493 (m) cc_final: 0.8082 (p) REVERT: g 58 ARG cc_start: 0.8170 (OUTLIER) cc_final: 0.7949 (mmm-85) REVERT: g 80 ARG cc_start: 0.7370 (OUTLIER) cc_final: 0.6937 (mmt180) REVERT: g 98 GLN cc_start: 0.7843 (mm-40) cc_final: 0.7341 (tt0) REVERT: h 5 LYS cc_start: 0.7534 (mmtp) cc_final: 0.6655 (mttp) REVERT: h 8 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7662 (pt0) REVERT: h 20 GLN cc_start: 0.8536 (OUTLIER) cc_final: 0.8146 (tp-100) REVERT: h 31 LEU cc_start: 0.7790 (mp) cc_final: 0.7481 (mt) REVERT: h 44 ILE cc_start: 0.8628 (tt) cc_final: 0.8308 (mt) REVERT: h 48 ARG cc_start: 0.7953 (OUTLIER) cc_final: 0.7234 (ptm-80) REVERT: h 60 GLU cc_start: 0.8361 (tt0) cc_final: 0.8086 (tt0) REVERT: h 70 TYR cc_start: 0.7982 (m-80) cc_final: 0.7623 (m-80) REVERT: h 89 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7948 (mtm110) REVERT: h 102 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7072 (tp30) REVERT: i 9 ILE cc_start: 0.7802 (pt) cc_final: 0.7493 (pt) REVERT: i 12 ASN cc_start: 0.7793 (m-40) cc_final: 0.7041 (m-40) REVERT: i 16 LYS cc_start: 0.8129 (tttm) cc_final: 0.7764 (ttpt) REVERT: i 18 THR cc_start: 0.7468 (t) cc_final: 0.7247 (p) REVERT: i 51 SER cc_start: 0.7389 (OUTLIER) cc_final: 0.7139 (p) REVERT: i 68 ARG cc_start: 0.6801 (OUTLIER) cc_final: 0.6544 (ttt-90) REVERT: i 70 ARG cc_start: 0.6645 (mtt-85) cc_final: 0.6176 (mtt-85) REVERT: i 76 ARG cc_start: 0.7151 (OUTLIER) cc_final: 0.6636 (mmm160) REVERT: i 88 GLU cc_start: 0.7909 (tm-30) cc_final: 0.7552 (mt-10) REVERT: i 89 GLU cc_start: 0.7568 (tt0) cc_final: 0.7280 (tp30) REVERT: j 14 LYS cc_start: 0.8479 (mttp) cc_final: 0.8138 (mtpt) REVERT: j 20 ASN cc_start: 0.8344 (m-40) cc_final: 0.8126 (m-40) REVERT: j 25 ARG cc_start: 0.8867 (OUTLIER) cc_final: 0.8571 (tpt-90) REVERT: j 29 VAL cc_start: 0.8241 (t) cc_final: 0.8028 (m) REVERT: j 32 LYS cc_start: 0.8833 (mmtm) cc_final: 0.8515 (mmtm) REVERT: j 64 MET cc_start: 0.8369 (mtm) cc_final: 0.8137 (mtm) REVERT: j 72 ARG cc_start: 0.7771 (ttp80) cc_final: 0.7505 (ttp80) REVERT: j 76 ASN cc_start: 0.8939 (m-40) cc_final: 0.8510 (m110) REVERT: k 16 ARG cc_start: 0.7593 (mtm180) cc_final: 0.7335 (ptp90) REVERT: k 30 LYS cc_start: 0.7116 (mttm) cc_final: 0.6758 (mtpp) REVERT: k 74 LYS cc_start: 0.6881 (mttm) cc_final: 0.6605 (tttp) REVERT: l 19 GLN cc_start: 0.8597 (mt0) cc_final: 0.8365 (mt0) REVERT: l 21 ARG cc_start: 0.8806 (OUTLIER) cc_final: 0.8277 (ptm160) REVERT: l 37 TYR cc_start: 0.8789 (p90) cc_final: 0.8458 (p90) REVERT: m 36 VAL cc_start: 0.7618 (t) cc_final: 0.7298 (t) REVERT: m 46 LYS cc_start: 0.6977 (mmtp) cc_final: 0.6767 (mttt) REVERT: m 47 GLU cc_start: 0.7896 (pt0) cc_final: 0.7241 (tt0) REVERT: m 75 ARG cc_start: 0.7725 (mtt180) cc_final: 0.7144 (mtt90) REVERT: m 85 SER cc_start: 0.6844 (t) cc_final: 0.6249 (p) REVERT: m 100 GLN cc_start: 0.6324 (OUTLIER) cc_final: 0.5868 (mt0) REVERT: m 101 LYS cc_start: 0.8323 (mtmm) cc_final: 0.7610 (mmtm) REVERT: m 120 GLU cc_start: 0.7596 (mm-30) cc_final: 0.6582 (pt0) REVERT: m 125 GLU cc_start: 0.6408 (OUTLIER) cc_final: 0.6130 (pm20) REVERT: m 148 LYS cc_start: 0.8030 (OUTLIER) cc_final: 0.6692 (mptt) REVERT: m 152 LEU cc_start: 0.6588 (OUTLIER) cc_final: 0.5698 (mt) REVERT: m 162 LYS cc_start: 0.7741 (ttmm) cc_final: 0.7080 (tptp) REVERT: m 199 LYS cc_start: 0.6517 (ttmp) cc_final: 0.6291 (ptmm) REVERT: m 213 ASN cc_start: 0.7605 (t0) cc_final: 0.7351 (m-40) REVERT: m 230 ASP cc_start: 0.8009 (t70) cc_final: 0.7758 (t0) REVERT: m 238 ARG cc_start: 0.6279 (ttp-170) cc_final: 0.6065 (tpp80) REVERT: m 249 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7366 (mp0) REVERT: m 280 GLU cc_start: 0.7316 (OUTLIER) cc_final: 0.6833 (tp30) REVERT: m 308 GLN cc_start: 0.7395 (OUTLIER) cc_final: 0.7046 (tp40) REVERT: m 316 ILE cc_start: 0.8617 (OUTLIER) cc_final: 0.8397 (tt) REVERT: m 337 LYS cc_start: 0.8177 (ttpt) cc_final: 0.7527 (tptt) REVERT: m 342 GLN cc_start: 0.8614 (mm-40) cc_final: 0.7178 (pt0) REVERT: m 349 GLU cc_start: 0.7687 (OUTLIER) cc_final: 0.5586 (tm-30) REVERT: m 350 THR cc_start: 0.8393 (t) cc_final: 0.8154 (p) REVERT: m 359 MET cc_start: 0.7389 (OUTLIER) cc_final: 0.6166 (mmt) REVERT: m 366 ASP cc_start: 0.8612 (OUTLIER) cc_final: 0.8409 (p0) REVERT: m 414 ARG cc_start: 0.7559 (OUTLIER) cc_final: 0.7300 (mmt90) REVERT: m 422 LYS cc_start: 0.6784 (OUTLIER) cc_final: 0.6513 (pttm) REVERT: m 429 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7888 (mt-10) REVERT: m 434 LYS cc_start: 0.8070 (OUTLIER) cc_final: 0.7630 (tmtt) REVERT: m 437 ARG cc_start: 0.7531 (OUTLIER) cc_final: 0.7081 (tpp80) REVERT: m 446 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7388 (mp0) REVERT: m 451 LYS cc_start: 0.7502 (OUTLIER) cc_final: 0.7257 (mttp) REVERT: m 459 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.8013 (mtt-85) REVERT: m 470 GLU cc_start: 0.5371 (pm20) cc_final: 0.4643 (mp0) REVERT: m 472 GLU cc_start: 0.5342 (OUTLIER) cc_final: 0.4976 (pm20) REVERT: n 5 LYS cc_start: 0.7511 (mptt) cc_final: 0.7146 (mmmt) REVERT: n 18 ARG cc_start: 0.8262 (OUTLIER) cc_final: 0.6816 (ttp-110) REVERT: n 49 LYS cc_start: 0.6649 (mttt) cc_final: 0.6424 (mtpt) REVERT: n 66 LYS cc_start: 0.7152 (tttt) cc_final: 0.6627 (mmtm) REVERT: n 130 ARG cc_start: 0.7908 (OUTLIER) cc_final: 0.6957 (ttm110) REVERT: n 195 GLU cc_start: 0.7557 (mt-10) cc_final: 0.6682 (mt-10) REVERT: n 196 GLU cc_start: 0.7388 (mt-10) cc_final: 0.6685 (mp0) REVERT: n 212 ASP cc_start: 0.6692 (t70) cc_final: 0.6351 (m-30) REVERT: n 216 ARG cc_start: 0.7054 (mtt180) cc_final: 0.6465 (mtt90) REVERT: n 230 HIS cc_start: 0.6911 (OUTLIER) cc_final: 0.5908 (t70) REVERT: n 252 LYS cc_start: 0.7108 (mttt) cc_final: 0.6762 (mmmt) REVERT: n 256 ILE cc_start: 0.7959 (OUTLIER) cc_final: 0.7546 (mm) REVERT: n 257 SER cc_start: 0.7594 (t) cc_final: 0.6383 (p) REVERT: n 354 SER cc_start: 0.4836 (OUTLIER) cc_final: 0.4296 (m) REVERT: n 363 PHE cc_start: 0.6759 (OUTLIER) cc_final: 0.5134 (t80) REVERT: n 374 ASP cc_start: 0.7532 (m-30) cc_final: 0.7314 (m-30) REVERT: n 404 MET cc_start: 0.7541 (mpt) cc_final: 0.7315 (mpp) REVERT: n 440 GLU cc_start: 0.7988 (mm-30) cc_final: 0.7620 (mt-10) REVERT: n 445 ASN cc_start: 0.7609 (t0) cc_final: 0.7023 (p0) REVERT: n 446 LYS cc_start: 0.7550 (mttt) cc_final: 0.7319 (mmmt) REVERT: o 89 TYR cc_start: 0.8582 (m-80) cc_final: 0.7973 (m-80) REVERT: o 104 GLU cc_start: 0.7880 (mp0) cc_final: 0.7660 (mp0) REVERT: o 110 TYR cc_start: 0.8430 (t80) cc_final: 0.8175 (t80) REVERT: o 119 GLU cc_start: 0.7157 (OUTLIER) cc_final: 0.6677 (tm-30) REVERT: o 120 VAL cc_start: 0.8034 (OUTLIER) cc_final: 0.7716 (p) REVERT: o 143 GLU cc_start: 0.7277 (tt0) cc_final: 0.6810 (mm-30) REVERT: o 163 GLN cc_start: 0.7473 (OUTLIER) cc_final: 0.7071 (mm-40) REVERT: o 172 LYS cc_start: 0.7730 (tttt) cc_final: 0.7075 (ttpt) REVERT: o 179 TYR cc_start: 0.7228 (m-80) cc_final: 0.6862 (m-10) REVERT: o 180 LYS cc_start: 0.6581 (mttt) cc_final: 0.6308 (mtmt) REVERT: o 196 LEU cc_start: 0.5724 (pp) cc_final: 0.4774 (tp) REVERT: o 200 MET cc_start: 0.6350 (mmm) cc_final: 0.6111 (tpp) REVERT: p 11 THR cc_start: 0.8604 (OUTLIER) cc_final: 0.8392 (p) REVERT: p 27 LYS cc_start: 0.8183 (tttm) cc_final: 0.7870 (tttm) REVERT: p 36 ARG cc_start: 0.7650 (mtt-85) cc_final: 0.7297 (mpp80) REVERT: p 61 LYS cc_start: 0.7465 (mmtt) cc_final: 0.7054 (tttm) REVERT: q 176 LYS cc_start: 0.8309 (tttt) cc_final: 0.7739 (tmtt) REVERT: q 188 GLU cc_start: 0.6765 (tt0) cc_final: 0.6407 (pm20) REVERT: q 210 GLU cc_start: 0.8095 (mp0) cc_final: 0.7771 (mp0) REVERT: q 215 LYS cc_start: 0.7817 (mmtt) cc_final: 0.7388 (mmtp) REVERT: q 216 GLU cc_start: 0.8420 (mt-10) cc_final: 0.7737 (mp0) REVERT: q 217 PHE cc_start: 0.7446 (t80) cc_final: 0.6905 (t80) REVERT: q 228 ASN cc_start: 0.8169 (OUTLIER) cc_final: 0.7142 (t0) REVERT: q 240 LYS cc_start: 0.7760 (OUTLIER) cc_final: 0.7205 (ttmt) REVERT: q 256 GLU cc_start: 0.6970 (tt0) cc_final: 0.6284 (tm-30) REVERT: q 257 LYS cc_start: 0.8358 (tttm) cc_final: 0.7931 (tmmt) REVERT: q 266 MET cc_start: 0.7683 (ttt) cc_final: 0.7410 (ttm) REVERT: q 395 GLU cc_start: 0.5408 (mm-30) cc_final: 0.5015 (mm-30) REVERT: q 402 LEU cc_start: 0.7324 (OUTLIER) cc_final: 0.6900 (pt) REVERT: q 412 GLU cc_start: 0.7580 (tt0) cc_final: 0.7359 (tp30) REVERT: q 424 GLN cc_start: 0.8410 (mt0) cc_final: 0.8139 (mt0) REVERT: q 431 THR cc_start: 0.7131 (t) cc_final: 0.6570 (m) REVERT: q 439 ARG cc_start: 0.7575 (mtt90) cc_final: 0.7199 (mtp85) REVERT: q 442 LYS cc_start: 0.7596 (mttt) cc_final: 0.7124 (tttt) REVERT: r 8 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7456 (mt-10) REVERT: r 12 LYS cc_start: 0.8291 (mttt) cc_final: 0.8080 (mttp) REVERT: r 21 GLU cc_start: 0.7811 (mt-10) cc_final: 0.7348 (mp0) REVERT: r 22 GLU cc_start: 0.6686 (mt-10) cc_final: 0.6138 (tt0) REVERT: r 34 LYS cc_start: 0.7338 (mttt) cc_final: 0.6993 (mmtp) REVERT: r 35 ILE cc_start: 0.8057 (mt) cc_final: 0.7855 (mm) REVERT: r 41 LYS cc_start: 0.7572 (tttt) cc_final: 0.7236 (mtpp) REVERT: r 53 LYS cc_start: 0.7418 (mttt) cc_final: 0.7002 (mttm) REVERT: r 57 GLU cc_start: 0.7735 (OUTLIER) cc_final: 0.7438 (mp0) REVERT: r 69 GLU cc_start: 0.7703 (mt-10) cc_final: 0.7173 (tm-30) REVERT: r 92 LEU cc_start: 0.6695 (pp) cc_final: 0.6425 (pp) REVERT: r 135 LYS cc_start: 0.7542 (tttt) cc_final: 0.7195 (ttpp) REVERT: r 141 LYS cc_start: 0.7997 (mttp) cc_final: 0.7582 (mmtm) REVERT: r 153 LYS cc_start: 0.8228 (mtmt) cc_final: 0.7919 (mmtm) REVERT: r 211 GLN cc_start: 0.8449 (tt0) cc_final: 0.8151 (mt0) REVERT: r 222 GLU cc_start: 0.8013 (OUTLIER) cc_final: 0.7333 (tm-30) REVERT: r 224 ASN cc_start: 0.8409 (OUTLIER) cc_final: 0.7868 (t0) REVERT: r 228 LEU cc_start: 0.8163 (mt) cc_final: 0.7754 (mt) REVERT: r 230 MET cc_start: 0.8238 (mmm) cc_final: 0.7946 (mmm) REVERT: r 248 GLU cc_start: 0.7634 (OUTLIER) cc_final: 0.7235 (mm-30) REVERT: r 252 ASP cc_start: 0.8068 (p0) cc_final: 0.7618 (p0) REVERT: s 32 LYS cc_start: 0.6407 (mttt) cc_final: 0.6171 (mtpt) REVERT: s 33 MET cc_start: 0.6663 (mpt) cc_final: 0.5623 (tmm) REVERT: s 46 LYS cc_start: 0.6914 (tttt) cc_final: 0.6331 (pttt) REVERT: t 40 LYS cc_start: 0.6768 (mttt) cc_final: 0.6486 (ttpp) REVERT: t 41 ARG cc_start: 0.6741 (mtt180) cc_final: 0.6282 (mtm-85) REVERT: t 74 ARG cc_start: 0.8425 (tmt90) cc_final: 0.7872 (ttp80) REVERT: t 128 LEU cc_start: 0.7918 (mt) cc_final: 0.7561 (pp) REVERT: t 131 GLU cc_start: 0.7450 (mt-10) cc_final: 0.6811 (mp0) REVERT: t 154 ASN cc_start: 0.7570 (m-40) cc_final: 0.7100 (m-40) REVERT: t 167 ARG cc_start: 0.7877 (mtm-85) cc_final: 0.7617 (mtm180) REVERT: t 170 GLU cc_start: 0.5901 (OUTLIER) cc_final: 0.5688 (tp30) REVERT: t 176 PHE cc_start: 0.8207 (m-80) cc_final: 0.7986 (m-80) REVERT: t 206 SER cc_start: 0.8268 (m) cc_final: 0.8026 (p) REVERT: t 216 TYR cc_start: 0.4958 (OUTLIER) cc_final: 0.4070 (t80) REVERT: t 227 ILE cc_start: 0.7606 (mt) cc_final: 0.7372 (pt) REVERT: t 238 GLN cc_start: 0.7927 (mt0) cc_final: 0.7635 (mt0) REVERT: t 244 ILE cc_start: 0.7926 (mm) cc_final: 0.7725 (mt) REVERT: t 245 ILE cc_start: 0.7435 (mt) cc_final: 0.6643 (mp) REVERT: t 246 CYS cc_start: 0.7439 (OUTLIER) cc_final: 0.5999 (p) REVERT: t 249 ASP cc_start: 0.7832 (m-30) cc_final: 0.7191 (m-30) REVERT: u 10 SER cc_start: 0.8692 (OUTLIER) cc_final: 0.8491 (t) REVERT: u 25 ASP cc_start: 0.7901 (t70) cc_final: 0.7542 (t70) REVERT: u 27 LYS cc_start: 0.7358 (OUTLIER) cc_final: 0.7144 (ptpp) REVERT: u 43 ARG cc_start: 0.8186 (mtp-110) cc_final: 0.7981 (mtp85) REVERT: u 73 GLN cc_start: 0.6496 (OUTLIER) cc_final: 0.6233 (tt0) REVERT: u 93 MET cc_start: 0.8436 (mtm) cc_final: 0.8206 (mtp) REVERT: u 99 ILE cc_start: 0.8361 (mt) cc_final: 0.7888 (mm) REVERT: u 117 GLU cc_start: 0.7730 (mt-10) cc_final: 0.7312 (tt0) REVERT: u 124 LYS cc_start: 0.7305 (mtmt) cc_final: 0.7093 (mtmm) REVERT: u 135 ARG cc_start: 0.7659 (OUTLIER) cc_final: 0.7426 (ttp-110) REVERT: u 147 LYS cc_start: 0.6991 (mtpt) cc_final: 0.6409 (tttm) REVERT: v 22 LYS cc_start: 0.6070 (tttp) cc_final: 0.5733 (mtpp) REVERT: v 26 ASN cc_start: 0.7430 (m110) cc_final: 0.6766 (p0) REVERT: v 54 LYS cc_start: 0.7344 (mttm) cc_final: 0.7074 (mtpt) REVERT: v 55 PRO cc_start: 0.7172 (Cg_endo) cc_final: 0.6687 (Cg_exo) REVERT: v 57 MET cc_start: 0.6690 (tmm) cc_final: 0.6404 (ptt) REVERT: v 58 LYS cc_start: 0.6043 (mttt) cc_final: 0.5567 (mtpp) REVERT: v 70 GLU cc_start: 0.6257 (mm-30) cc_final: 0.5879 (mt-10) REVERT: v 90 MET cc_start: 0.6973 (mmt) cc_final: 0.6535 (mmm) REVERT: v 99 ASN cc_start: 0.5635 (t0) cc_final: 0.5289 (t0) REVERT: v 110 ILE cc_start: 0.8060 (mm) cc_final: 0.7528 (tt) REVERT: v 111 TYR cc_start: 0.6521 (t80) cc_final: 0.6187 (t80) REVERT: v 114 ILE cc_start: 0.6669 (tt) cc_final: 0.6214 (tp) REVERT: v 115 GLU cc_start: 0.5924 (mt-10) cc_final: 0.4950 (mm-30) REVERT: v 123 LYS cc_start: 0.6984 (mmtt) cc_final: 0.6609 (tptp) REVERT: v 168 GLU cc_start: 0.6925 (mm-30) cc_final: 0.6486 (mp0) REVERT: v 175 VAL cc_start: 0.7172 (t) cc_final: 0.6956 (t) REVERT: v 194 GLU cc_start: 0.5071 (mt-10) cc_final: 0.4720 (mt-10) REVERT: v 199 VAL cc_start: 0.7537 (t) cc_final: 0.7297 (p) REVERT: v 209 TYR cc_start: 0.6675 (m-80) cc_final: 0.5712 (m-80) REVERT: v 221 ILE cc_start: 0.7227 (mm) cc_final: 0.6890 (mm) REVERT: v 232 PHE cc_start: 0.7773 (m-80) cc_final: 0.7321 (m-80) REVERT: v 247 GLU cc_start: 0.7678 (mm-30) cc_final: 0.7337 (tp30) REVERT: v 266 ASP cc_start: 0.8105 (t70) cc_final: 0.7476 (t0) REVERT: v 267 ILE cc_start: 0.7538 (mt) cc_final: 0.6636 (mm) REVERT: w 13 VAL cc_start: 0.6621 (t) cc_final: 0.6378 (t) REVERT: w 14 GLU cc_start: 0.7534 (pt0) cc_final: 0.7024 (tp30) REVERT: w 61 LEU cc_start: 0.7072 (tp) cc_final: 0.6844 (mt) REVERT: w 65 LEU cc_start: 0.6149 (mt) cc_final: 0.5934 (mt) REVERT: w 72 THR cc_start: 0.8491 (p) cc_final: 0.8069 (m) REVERT: w 74 THR cc_start: 0.8446 (p) cc_final: 0.7637 (m) REVERT: w 83 GLN cc_start: 0.7291 (pt0) cc_final: 0.6584 (pt0) REVERT: w 87 MET cc_start: 0.7889 (mtt) cc_final: 0.7591 (mtp) REVERT: w 96 THR cc_start: 0.6620 (p) cc_final: 0.6262 (t) REVERT: w 101 ARG cc_start: 0.5995 (ttt180) cc_final: 0.4922 (ttt180) REVERT: w 111 MET cc_start: 0.7405 (mpt) cc_final: 0.7168 (mmm) REVERT: w 128 ARG cc_start: 0.6330 (ttt-90) cc_final: 0.5717 (ttt-90) REVERT: w 132 MET cc_start: 0.8103 (mtm) cc_final: 0.7806 (mmm) REVERT: w 181 ARG cc_start: 0.6764 (mtt180) cc_final: 0.6084 (mtm110) REVERT: w 185 LYS cc_start: 0.7629 (mttt) cc_final: 0.7411 (mptt) REVERT: w 196 ARG cc_start: 0.7084 (mtt180) cc_final: 0.6794 (mtt90) REVERT: w 198 ASN cc_start: 0.6617 (m-40) cc_final: 0.6397 (m-40) REVERT: x 11 LYS cc_start: 0.8035 (mttt) cc_final: 0.7356 (ptmt) REVERT: x 57 GLU cc_start: 0.4419 (OUTLIER) cc_final: 0.3571 (mt-10) REVERT: x 59 GLN cc_start: 0.7444 (tt0) cc_final: 0.7207 (mm-40) REVERT: x 116 GLN cc_start: 0.3794 (OUTLIER) cc_final: 0.2318 (mm-40) REVERT: x 121 TYR cc_start: 0.4727 (p90) cc_final: 0.4416 (p90) REVERT: x 127 PHE cc_start: 0.5317 (OUTLIER) cc_final: 0.4733 (m-80) REVERT: x 130 LYS cc_start: 0.7710 (mtpt) cc_final: 0.7221 (tppt) REVERT: x 159 MET cc_start: 0.7731 (tmm) cc_final: 0.7281 (tmm) REVERT: x 176 GLN cc_start: 0.6959 (OUTLIER) cc_final: 0.6717 (mm-40) REVERT: x 179 MET cc_start: 0.6607 (tpp) cc_final: 0.6158 (tmm) REVERT: x 180 HIS cc_start: 0.6791 (m90) cc_final: 0.6483 (m90) REVERT: x 272 TYR cc_start: 0.6032 (OUTLIER) cc_final: 0.5070 (p90) REVERT: x 293 TYR cc_start: 0.8445 (m-80) cc_final: 0.8075 (m-80) REVERT: x 298 ASP cc_start: 0.7594 (p0) cc_final: 0.7370 (p0) REVERT: x 299 ARG cc_start: 0.7798 (OUTLIER) cc_final: 0.7597 (ptp-110) REVERT: x 321 HIS cc_start: 0.8133 (OUTLIER) cc_final: 0.6045 (m90) REVERT: x 326 LEU cc_start: 0.8339 (tt) cc_final: 0.8015 (tp) REVERT: x 332 TYR cc_start: 0.6637 (t80) cc_final: 0.6395 (t80) REVERT: x 335 ARG cc_start: 0.7836 (ttp80) cc_final: 0.6888 (ttp-110) REVERT: x 358 GLU cc_start: 0.7741 (tt0) cc_final: 0.6983 (tp30) REVERT: x 360 TYR cc_start: 0.5784 (t80) cc_final: 0.5494 (t80) REVERT: x 371 GLU cc_start: 0.5719 (mm-30) cc_final: 0.5243 (mp0) REVERT: x 373 MET cc_start: 0.6499 (mmm) cc_final: 0.6283 (mmp) REVERT: x 382 THR cc_start: 0.7674 (m) cc_final: 0.7109 (p) REVERT: x 398 MET cc_start: 0.8323 (mtt) cc_final: 0.7988 (mtp) REVERT: x 403 LYS cc_start: 0.7626 (mttt) cc_final: 0.7378 (mptt) REVERT: x 416 TYR cc_start: 0.6924 (m-80) cc_final: 0.6641 (m-10) REVERT: x 465 ASP cc_start: 0.7439 (p0) cc_final: 0.6903 (p0) REVERT: x 481 ASP cc_start: 0.7874 (t70) cc_final: 0.7125 (p0) REVERT: x 499 LYS cc_start: 0.7739 (tttt) cc_final: 0.7507 (mmtp) REVERT: y 23 TYR cc_start: 0.8393 (p90) cc_final: 0.6657 (p90) REVERT: y 39 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7291 (mt-10) REVERT: y 67 ARG cc_start: 0.7782 (OUTLIER) cc_final: 0.7386 (ptt-90) REVERT: y 68 ARG cc_start: 0.7066 (mtm180) cc_final: 0.6775 (mtt-85) REVERT: y 78 ASP cc_start: 0.8050 (m-30) cc_final: 0.7607 (m-30) REVERT: y 85 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.7950 (tpm170) REVERT: y 100 ARG cc_start: 0.7783 (ttp-170) cc_final: 0.7583 (tmm-80) REVERT: y 107 VAL cc_start: 0.8205 (t) cc_final: 0.7942 (m) REVERT: y 109 CYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8094 (p) REVERT: y 123 ARG cc_start: 0.6419 (ttt-90) cc_final: 0.5597 (ttm110) REVERT: y 127 GLU cc_start: 0.7810 (tt0) cc_final: 0.7501 (mm-30) REVERT: y 214 GLU cc_start: 0.6954 (mt-10) cc_final: 0.6459 (mt-10) REVERT: y 223 ARG cc_start: 0.8183 (mtm110) cc_final: 0.7789 (ttm-80) REVERT: y 225 GLN cc_start: 0.6313 (mm110) cc_final: 0.5460 (mt0) REVERT: y 238 ASP cc_start: 0.7104 (m-30) cc_final: 0.6662 (p0) REVERT: z 31 GLN cc_start: 0.6885 (OUTLIER) cc_final: 0.6596 (mm-40) REVERT: 4 63 GLU cc_start: 0.8700 (mm-30) cc_final: 0.8002 (mm-30) REVERT: 4 75 ARG cc_start: 0.7884 (OUTLIER) cc_final: 0.7532 (mmm-85) REVERT: 4 83 LYS cc_start: 0.5610 (mmtt) cc_final: 0.5023 (mtmt) REVERT: 4 86 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7344 (mm-30) REVERT: 4 97 ILE cc_start: 0.7151 (mt) cc_final: 0.6700 (mt) REVERT: 4 121 LYS cc_start: 0.6369 (OUTLIER) cc_final: 0.5923 (ptmt) REVERT: 4 146 HIS cc_start: 0.7082 (p90) cc_final: 0.6793 (p-80) REVERT: 4 152 SER cc_start: 0.8289 (t) cc_final: 0.7741 (p) REVERT: 4 158 MET cc_start: 0.6362 (ptm) cc_final: 0.5930 (ptm) REVERT: 4 164 ASP cc_start: 0.5861 (t0) cc_final: 0.5062 (t70) REVERT: 4 176 LEU cc_start: 0.6633 (tp) cc_final: 0.6260 (tt) REVERT: 4 188 HIS cc_start: 0.6825 (t-90) cc_final: 0.6578 (t-90) REVERT: 4 221 GLN cc_start: 0.6367 (mt0) cc_final: 0.5811 (tp-100) REVERT: 4 225 THR cc_start: 0.7727 (m) cc_final: 0.7402 (m) REVERT: 4 248 ARG cc_start: 0.7301 (mmt-90) cc_final: 0.6663 (tpm170) REVERT: 4 256 GLU cc_start: 0.6243 (mt-10) cc_final: 0.5958 (tp30) REVERT: 4 308 ASP cc_start: 0.6718 (m-30) cc_final: 0.6512 (t70) REVERT: 4 315 GLU cc_start: 0.5775 (mt-10) cc_final: 0.5032 (mt-10) REVERT: 4 319 ILE cc_start: 0.6851 (mm) cc_final: 0.6453 (mm) REVERT: 4 320 ASP cc_start: 0.7445 (t70) cc_final: 0.6663 (t70) REVERT: 4 326 LEU cc_start: 0.7176 (mt) cc_final: 0.6942 (mm) REVERT: 4 331 LYS cc_start: 0.7511 (pttt) cc_final: 0.6832 (mmtp) REVERT: 4 349 LYS cc_start: 0.7285 (pttp) cc_final: 0.7079 (pttm) REVERT: 4 352 GLU cc_start: 0.8118 (tt0) cc_final: 0.7617 (tt0) REVERT: 4 368 HIS cc_start: 0.7983 (t-90) cc_final: 0.7501 (t70) REVERT: 4 384 LYS cc_start: 0.7808 (mttm) cc_final: 0.7200 (mmmt) REVERT: 4 388 TYR cc_start: 0.8246 (m-80) cc_final: 0.7667 (m-80) REVERT: 4 398 ASN cc_start: 0.6977 (OUTLIER) cc_final: 0.6649 (p0) REVERT: 4 408 GLU cc_start: 0.6113 (OUTLIER) cc_final: 0.5603 (mt-10) REVERT: 4 411 SER cc_start: 0.7526 (t) cc_final: 0.7062 (p) REVERT: 4 414 LYS cc_start: 0.8148 (tttt) cc_final: 0.7911 (ttmm) REVERT: 4 415 ASP cc_start: 0.6571 (m-30) cc_final: 0.6190 (m-30) REVERT: 4 441 ARG cc_start: 0.6617 (mmt180) cc_final: 0.6259 (mtp180) REVERT: 4 488 LEU cc_start: 0.8100 (mt) cc_final: 0.7732 (mm) REVERT: 4 496 ILE cc_start: 0.6199 (mt) cc_final: 0.5445 (mt) REVERT: 4 504 CYS cc_start: 0.8413 (t) cc_final: 0.7755 (t) REVERT: 4 523 LEU cc_start: 0.6653 (mt) cc_final: 0.6291 (mt) REVERT: 4 571 GLU cc_start: 0.4657 (OUTLIER) cc_final: 0.4216 (tm-30) REVERT: 5 45 GLU cc_start: 0.8003 (mp0) cc_final: 0.7625 (mp0) REVERT: 5 58 LYS cc_start: 0.7365 (mtmt) cc_final: 0.6963 (mmtm) REVERT: 5 65 LYS cc_start: 0.7161 (ttpt) cc_final: 0.6883 (ptmt) REVERT: 5 70 GLU cc_start: 0.6538 (mm-30) cc_final: 0.6267 (tp30) REVERT: 5 82 ARG cc_start: 0.4521 (ttt90) cc_final: 0.4139 (ttm-80) REVERT: 5 91 ARG cc_start: 0.5561 (OUTLIER) cc_final: 0.4854 (tmm-80) REVERT: 5 103 LYS cc_start: 0.7130 (OUTLIER) cc_final: 0.6851 (tptm) outliers start: 743 outliers final: 148 residues processed: 3450 average time/residue: 1.6391 time to fit residues: 9615.8113 Evaluate side-chains 2366 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 2072 time to evaluate : 8.791 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 LYS Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 97 ARG Chi-restraints excluded: chain B residue 101 SER Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 115 LYS Chi-restraints excluded: chain B residue 132 LYS Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 173 GLN Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 188 ILE Chi-restraints excluded: chain B residue 190 GLU Chi-restraints excluded: chain B residue 236 LYS Chi-restraints excluded: chain B residue 241 LYS Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 308 MET Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 337 THR Chi-restraints excluded: chain B residue 339 ARG Chi-restraints excluded: chain B residue 344 THR Chi-restraints excluded: chain B residue 375 GLU Chi-restraints excluded: chain B residue 377 HIS Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain C residue 14 GLU Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 193 LYS Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain C residue 203 ARG Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 117 GLU Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 22 ARG Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 89 GLU Chi-restraints excluded: chain G residue 134 TYR Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 228 GLU Chi-restraints excluded: chain G residue 229 VAL Chi-restraints excluded: chain G residue 251 LYS Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 90 SER Chi-restraints excluded: chain J residue 7 ASN Chi-restraints excluded: chain J residue 13 LYS Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain K residue 131 ASP Chi-restraints excluded: chain K residue 262 ASN Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 12 TRP Chi-restraints excluded: chain M residue 107 GLU Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain O residue 7 VAL Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 134 LYS Chi-restraints excluded: chain O residue 148 LYS Chi-restraints excluded: chain P residue 49 GLU Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 96 GLN Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain Q residue 20 LYS Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 43 LYS Chi-restraints excluded: chain R residue 99 LEU Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 136 LYS Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 131 GLN Chi-restraints excluded: chain T residue 136 ARG Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain U residue 52 ASN Chi-restraints excluded: chain V residue 11 PHE Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 61 LYS Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain X residue 115 ARG Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain X residue 142 ILE Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 59 VAL Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 126 LEU Chi-restraints excluded: chain Z residue 99 GLU Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 117 ARG Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 33 ILE Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 153 VAL Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 215 ARG Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 258 GLU Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 281 LYS Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 332 ARG Chi-restraints excluded: chain b residue 345 GLU Chi-restraints excluded: chain b residue 413 ASN Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 610 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 615 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 76 GLU Chi-restraints excluded: chain c residue 104 LEU Chi-restraints excluded: chain d residue 31 ARG Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain f residue 10 LYS Chi-restraints excluded: chain f residue 20 LYS Chi-restraints excluded: chain f residue 48 ARG Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 60 ARG Chi-restraints excluded: chain g residue 29 ILE Chi-restraints excluded: chain g residue 44 CYS Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 58 ARG Chi-restraints excluded: chain g residue 80 ARG Chi-restraints excluded: chain h residue 20 GLN Chi-restraints excluded: chain h residue 48 ARG Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 68 ARG Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain l residue 6 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 GLN Chi-restraints excluded: chain m residue 125 GLU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 152 LEU Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 280 GLU Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 308 GLN Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 359 MET Chi-restraints excluded: chain m residue 362 ILE Chi-restraints excluded: chain m residue 366 ASP Chi-restraints excluded: chain m residue 414 ARG Chi-restraints excluded: chain m residue 422 LYS Chi-restraints excluded: chain m residue 434 LYS Chi-restraints excluded: chain m residue 435 GLN Chi-restraints excluded: chain m residue 437 ARG Chi-restraints excluded: chain m residue 451 LYS Chi-restraints excluded: chain m residue 459 ARG Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 18 ARG Chi-restraints excluded: chain n residue 120 GLU Chi-restraints excluded: chain n residue 130 ARG Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 256 ILE Chi-restraints excluded: chain n residue 354 SER Chi-restraints excluded: chain n residue 363 PHE Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 163 GLN Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 190 THR Chi-restraints excluded: chain o residue 220 TRP Chi-restraints excluded: chain p residue 11 THR Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 228 ASN Chi-restraints excluded: chain q residue 240 LYS Chi-restraints excluded: chain q residue 270 ASP Chi-restraints excluded: chain q residue 402 LEU Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 222 GLU Chi-restraints excluded: chain r residue 224 ASN Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain t residue 170 GLU Chi-restraints excluded: chain t residue 216 TYR Chi-restraints excluded: chain t residue 246 CYS Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain u residue 73 GLN Chi-restraints excluded: chain u residue 135 ARG Chi-restraints excluded: chain v residue 285 LEU Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 20 ARG Chi-restraints excluded: chain x residue 57 GLU Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 116 GLN Chi-restraints excluded: chain x residue 127 PHE Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 176 GLN Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 299 ARG Chi-restraints excluded: chain x residue 321 HIS Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 491 THR Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 109 CYS Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain z residue 31 GLN Chi-restraints excluded: chain 4 residue 75 ARG Chi-restraints excluded: chain 4 residue 121 LYS Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 338 GLU Chi-restraints excluded: chain 4 residue 353 LEU Chi-restraints excluded: chain 4 residue 378 LEU Chi-restraints excluded: chain 4 residue 398 ASN Chi-restraints excluded: chain 4 residue 408 GLU Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 91 ARG Chi-restraints excluded: chain 5 residue 103 LYS Chi-restraints excluded: chain 5 residue 108 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 1150 optimal weight: 10.0000 chunk 1033 optimal weight: 10.0000 chunk 573 optimal weight: 7.9990 chunk 352 optimal weight: 6.9990 chunk 696 optimal weight: 4.9990 chunk 551 optimal weight: 5.9990 chunk 1068 optimal weight: 20.0000 chunk 413 optimal weight: 3.9990 chunk 649 optimal weight: 8.9990 chunk 795 optimal weight: 6.9990 chunk 1237 optimal weight: 8.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS A 97 ASN ** A 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 140 ASN A 209 HIS B 139 GLN B 184 ASN B 231 HIS B 319 ASN C 58 HIS C 114 ASN C 201 GLN C 221 ASN D 32 GLN D 39 GLN D 45 ASN D 244 HIS ** D 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 167 ASN F 52 GLN F 172 ASN F 244 ASN G 38 GLN G 85 ASN G 95 ASN G 191 ASN G 232 HIS H 49 ASN H 116 ASN H 139 ASN H 169 ASN I 87 GLN I 97 ASN K 262 ASN K 275 GLN L 19 GLN ** L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 114 GLN N 95 GLN N 195 ASN O 31 GLN P 28 ASN P 96 GLN P 120 ASN ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 172 GLN ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 7 GLN S 154 HIS T 54 HIS U 87 ASN U 101 ASN V 28 ASN V 47 ASN ** V 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 74 GLN W 167 ASN W 205 GLN W 223 ASN Y 26 GLN Y 81 GLN Z 29 HIS Z 106 GLN ** Z 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 64 GLN a 67 HIS a 74 ASN b 15 ASN b 26 GLN b 107 GLN b 217 GLN b 238 GLN b 304 GLN b 333 ASN ** b 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 406 ASN b 413 ASN b 579 ASN d 57 GLN ** d 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 104 ASN f 77 ASN g 33 GLN h 108 GLN j 79 GLN k 67 GLN l 50 ASN m 260 ASN m 292 ASN n 20 GLN n 69 GLN n 149 ASN ** n 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 230 HIS n 410 GLN n 430 GLN n 456 HIS o 199 ASN o 204 HIS q 167 GLN r 4 ASN r 203 ASN r 224 ASN t 230 ASN t 233 ASN ** t 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 37 HIS u 42 GLN u 82 ASN v 173 GLN ** v 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 12 GLN ** x 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 37 GLN ** x 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 154 HIS x 176 GLN x 208 ASN x 325 HIS x 359 ASN x 406 ASN y 6 GLN y 11 ASN y 33 ASN ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 118 HIS y 145 ASN ** y 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 235 ASN 4 47 ASN 4 51 HIS 4 113 ASN 4 118 ASN 4 394 HIS 4 398 ASN 4 447 HIS 4 505 ASN 4 546 GLN 4 551 GLN 4 577 GLN Total number of N/Q/H flips: 124 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7574 moved from start: 0.2473 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.083 166688 Z= 0.392 Angle : 0.817 16.217 241520 Z= 0.425 Chirality : 0.048 0.358 29759 Planarity : 0.006 0.090 17975 Dihedral : 23.971 179.902 64946 Min Nonbonded Distance : 1.932 Molprobity Statistics. All-atom Clashscore : 8.19 Ramachandran Plot: Outliers : 1.16 % Allowed : 5.90 % Favored : 92.94 % Rotamer: Outliers : 6.81 % Allowed : 16.26 % Favored : 76.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.30 % Twisted Proline : 0.71 % Twisted General : 0.28 % 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: -1.97 (0.07), residues: 10349 helix: -0.26 (0.08), residues: 3803 sheet: -1.29 (0.12), residues: 1449 loop : -2.15 (0.08), residues: 5097 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRP x 304 HIS 0.011 0.002 HIS T 54 PHE 0.036 0.003 PHE z 22 TYR 0.039 0.003 TYR D 265 ARG 0.010 0.001 ARG V 88 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2722 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 615 poor density : 2107 time to evaluate : 8.747 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: A 28 LYS cc_start: 0.7914 (mttm) cc_final: 0.7626 (mtmt) REVERT: A 36 GLU cc_start: 0.7031 (OUTLIER) cc_final: 0.6513 (mt-10) REVERT: A 46 LYS cc_start: 0.7713 (OUTLIER) cc_final: 0.6846 (mptt) REVERT: A 67 TYR cc_start: 0.8529 (m-80) cc_final: 0.8236 (m-80) REVERT: A 72 ARG cc_start: 0.7069 (mtm110) cc_final: 0.6628 (mmm160) REVERT: A 109 GLU cc_start: 0.7959 (pt0) cc_final: 0.7578 (pt0) REVERT: A 141 PRO cc_start: 0.8077 (Cg_exo) cc_final: 0.7818 (Cg_endo) REVERT: A 147 ARG cc_start: 0.7792 (ttt180) cc_final: 0.7234 (ttp-110) REVERT: A 181 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7992 (pttt) REVERT: A 204 MET cc_start: 0.4970 (mtt) cc_final: 0.4286 (mtt) REVERT: B 72 VAL cc_start: 0.8770 (t) cc_final: 0.8560 (p) REVERT: B 112 ASP cc_start: 0.7206 (t0) cc_final: 0.6302 (t0) REVERT: B 160 VAL cc_start: 0.8753 (t) cc_final: 0.8446 (p) REVERT: B 178 LEU cc_start: 0.8111 (OUTLIER) cc_final: 0.7884 (mt) REVERT: B 193 ASP cc_start: 0.7606 (m-30) cc_final: 0.7219 (m-30) REVERT: B 196 ARG cc_start: 0.7671 (tpm170) cc_final: 0.7173 (ttm110) REVERT: B 197 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7064 (pt0) REVERT: B 236 LYS cc_start: 0.7889 (ttmt) cc_final: 0.7522 (tttp) REVERT: B 240 ARG cc_start: 0.7680 (ttt-90) cc_final: 0.7426 (ttp80) REVERT: B 279 ASN cc_start: 0.9112 (m-40) cc_final: 0.8812 (m110) REVERT: B 302 LYS cc_start: 0.8321 (mtpp) cc_final: 0.7752 (mmtm) REVERT: B 323 MET cc_start: 0.8887 (OUTLIER) cc_final: 0.8579 (mtp) REVERT: B 338 LEU cc_start: 0.8057 (OUTLIER) cc_final: 0.7790 (mp) REVERT: B 353 GLU cc_start: 0.7827 (mt-10) cc_final: 0.7457 (tt0) REVERT: B 360 ASP cc_start: 0.8372 (t0) cc_final: 0.8002 (t0) REVERT: B 377 HIS cc_start: 0.7875 (OUTLIER) cc_final: 0.7247 (t70) REVERT: B 380 MET cc_start: 0.8247 (mmt) cc_final: 0.7893 (mtt) REVERT: C 14 GLU cc_start: 0.6907 (OUTLIER) cc_final: 0.6680 (mp0) REVERT: C 74 ILE cc_start: 0.8303 (mp) cc_final: 0.7919 (tp) REVERT: C 93 MET cc_start: 0.9141 (OUTLIER) cc_final: 0.8398 (ptp) REVERT: C 107 ARG cc_start: 0.7423 (ttm-80) cc_final: 0.7110 (ttm110) REVERT: C 220 ARG cc_start: 0.8286 (OUTLIER) cc_final: 0.6195 (ptp90) REVERT: C 278 SER cc_start: 0.8118 (m) cc_final: 0.7865 (p) REVERT: C 337 GLU cc_start: 0.7243 (mt-10) cc_final: 0.6919 (mp0) REVERT: C 357 GLU cc_start: 0.7409 (mt-10) cc_final: 0.6995 (mm-30) REVERT: D 83 LEU cc_start: 0.8863 (mt) cc_final: 0.8594 (tp) REVERT: D 88 ILE cc_start: 0.7481 (mt) cc_final: 0.6956 (mt) REVERT: D 143 LYS cc_start: 0.8232 (ptpt) cc_final: 0.7728 (tptt) REVERT: D 189 GLU cc_start: 0.6759 (mt-10) cc_final: 0.6481 (tt0) REVERT: D 191 ASP cc_start: 0.5841 (t0) cc_final: 0.5149 (t0) REVERT: D 194 LEU cc_start: 0.7013 (tt) cc_final: 0.6615 (tp) REVERT: D 204 VAL cc_start: 0.7146 (t) cc_final: 0.6721 (t) REVERT: D 208 MET cc_start: 0.6066 (mtp) cc_final: 0.5397 (mtp) REVERT: D 223 PHE cc_start: 0.6965 (m-80) cc_final: 0.5735 (m-80) REVERT: D 237 GLU cc_start: 0.7390 (tt0) cc_final: 0.6613 (mp0) REVERT: D 250 ASP cc_start: 0.4404 (t0) cc_final: 0.3483 (p0) REVERT: D 268 GLU cc_start: 0.6500 (tp30) cc_final: 0.5959 (tp30) REVERT: E 48 ARG cc_start: 0.8239 (ptp90) cc_final: 0.8037 (ptt-90) REVERT: E 77 ARG cc_start: 0.7792 (mtp-110) cc_final: 0.7369 (mtp-110) REVERT: E 104 GLU cc_start: 0.8010 (tt0) cc_final: 0.7436 (tm-30) REVERT: E 175 LYS cc_start: 0.7681 (tttt) cc_final: 0.7245 (tppt) REVERT: F 40 LYS cc_start: 0.7657 (ttpt) cc_final: 0.7437 (mttm) REVERT: F 46 GLU cc_start: 0.7810 (mp0) cc_final: 0.7403 (mp0) REVERT: F 53 LYS cc_start: 0.7397 (tttm) cc_final: 0.7169 (ttpp) REVERT: F 54 GLU cc_start: 0.7151 (tm-30) cc_final: 0.6791 (tm-30) REVERT: F 68 ASP cc_start: 0.7014 (m-30) cc_final: 0.6785 (m-30) REVERT: F 187 GLU cc_start: 0.7131 (tp30) cc_final: 0.6698 (tt0) REVERT: F 244 ASN cc_start: 0.7618 (OUTLIER) cc_final: 0.7029 (t0) REVERT: G 57 ARG cc_start: 0.7866 (OUTLIER) cc_final: 0.7493 (ttp-110) REVERT: G 62 LYS cc_start: 0.7398 (ttpt) cc_final: 0.7163 (ttmm) REVERT: G 63 LYS cc_start: 0.8231 (OUTLIER) cc_final: 0.7845 (tptp) REVERT: G 137 ASN cc_start: 0.8490 (m-40) cc_final: 0.8274 (m-40) REVERT: G 146 LYS cc_start: 0.7833 (OUTLIER) cc_final: 0.7533 (mttp) REVERT: G 171 LYS cc_start: 0.7723 (tptt) cc_final: 0.7279 (mtmt) REVERT: G 207 ASP cc_start: 0.8485 (t0) cc_final: 0.7696 (m-30) REVERT: G 208 GLU cc_start: 0.8167 (tp30) cc_final: 0.7724 (pm20) REVERT: G 246 MET cc_start: 0.6678 (ppp) cc_final: 0.6458 (ppp) REVERT: H 8 GLN cc_start: 0.8122 (mm-40) cc_final: 0.7781 (mm-40) REVERT: H 26 LYS cc_start: 0.7878 (ttmt) cc_final: 0.7502 (ttpp) REVERT: H 50 ASN cc_start: 0.8147 (m110) cc_final: 0.7356 (t0) REVERT: H 54 LYS cc_start: 0.7523 (mtmt) cc_final: 0.6738 (tttm) REVERT: H 78 MET cc_start: 0.8085 (mtm) cc_final: 0.7882 (mtt) REVERT: H 86 TYR cc_start: 0.8412 (m-80) cc_final: 0.7984 (m-80) REVERT: H 102 ASN cc_start: 0.8107 (m-40) cc_final: 0.7404 (p0) REVERT: H 113 GLU cc_start: 0.8406 (tt0) cc_final: 0.8082 (tt0) REVERT: H 129 ARG cc_start: 0.6987 (mtt-85) cc_final: 0.6782 (mtp180) REVERT: I 39 LEU cc_start: 0.7516 (mt) cc_final: 0.7239 (mm) REVERT: I 58 MET cc_start: 0.8457 (mmp) cc_final: 0.8145 (mmm) REVERT: I 60 THR cc_start: 0.6559 (OUTLIER) cc_final: 0.6263 (p) REVERT: I 107 GLU cc_start: 0.6531 (mt-10) cc_final: 0.6236 (mp0) REVERT: I 124 LYS cc_start: 0.6387 (mttt) cc_final: 0.6022 (mtpp) REVERT: J 7 ASN cc_start: 0.5757 (OUTLIER) cc_final: 0.4567 (p0) REVERT: J 9 MET cc_start: 0.6160 (OUTLIER) cc_final: 0.5398 (tmm) REVERT: J 32 ARG cc_start: 0.6462 (mtm110) cc_final: 0.5334 (ttt90) REVERT: K 84 ASN cc_start: 0.7528 (m-40) cc_final: 0.7308 (m110) REVERT: K 141 PHE cc_start: 0.7777 (t80) cc_final: 0.7318 (m-10) REVERT: K 168 GLU cc_start: 0.8326 (tt0) cc_final: 0.8054 (tp30) REVERT: K 217 PHE cc_start: 0.7421 (t80) cc_final: 0.7167 (t80) REVERT: K 301 LEU cc_start: 0.6472 (tp) cc_final: 0.6135 (mp) REVERT: L 9 ILE cc_start: 0.5511 (OUTLIER) cc_final: 0.4995 (tp) REVERT: L 12 ASN cc_start: 0.6487 (OUTLIER) cc_final: 0.4818 (p0) REVERT: L 23 LYS cc_start: 0.6399 (OUTLIER) cc_final: 0.5938 (tptm) REVERT: L 51 LEU cc_start: 0.8449 (mt) cc_final: 0.8243 (tp) REVERT: L 110 ASP cc_start: 0.7613 (m-30) cc_final: 0.7302 (m-30) REVERT: L 134 GLU cc_start: 0.6942 (OUTLIER) cc_final: 0.6098 (tp30) REVERT: L 184 GLU cc_start: 0.7974 (tt0) cc_final: 0.7625 (pt0) REVERT: L 186 ARG cc_start: 0.5845 (mmt90) cc_final: 0.5508 (mtt-85) REVERT: M 8 LYS cc_start: 0.6743 (OUTLIER) cc_final: 0.6495 (tmtt) REVERT: M 11 ASN cc_start: 0.7806 (t0) cc_final: 0.7257 (t0) REVERT: M 12 TRP cc_start: 0.7555 (OUTLIER) cc_final: 0.6627 (m-10) REVERT: M 27 GLN cc_start: 0.7630 (mm-40) cc_final: 0.7346 (mm-40) REVERT: M 50 LYS cc_start: 0.7859 (tptp) cc_final: 0.7518 (mmtp) REVERT: M 102 LYS cc_start: 0.7318 (tppp) cc_final: 0.7036 (tptm) REVERT: N 54 LYS cc_start: 0.8392 (tptt) cc_final: 0.8016 (mmtp) REVERT: N 77 LYS cc_start: 0.6487 (mttt) cc_final: 0.6102 (mtpp) REVERT: N 109 ARG cc_start: 0.7674 (tpp80) cc_final: 0.7443 (tpt-90) REVERT: N 170 LYS cc_start: 0.7386 (tmtt) cc_final: 0.7171 (tttp) REVERT: N 192 LYS cc_start: 0.8258 (tttm) cc_final: 0.7910 (ttmt) REVERT: O 87 MET cc_start: 0.8378 (OUTLIER) cc_final: 0.7334 (mtt) REVERT: O 116 LYS cc_start: 0.8905 (OUTLIER) cc_final: 0.8036 (ttmt) REVERT: O 117 ARG cc_start: 0.8422 (OUTLIER) cc_final: 0.8135 (mtm-85) REVERT: O 134 LYS cc_start: 0.7305 (OUTLIER) cc_final: 0.6984 (mmtm) REVERT: P 18 ARG cc_start: 0.8603 (mtp180) cc_final: 0.8214 (mtp85) REVERT: P 112 LEU cc_start: 0.7600 (OUTLIER) cc_final: 0.7218 (mt) REVERT: P 131 ARG cc_start: 0.7758 (mmm-85) cc_final: 0.6875 (mmt-90) REVERT: P 140 GLU cc_start: 0.8847 (mt-10) cc_final: 0.8639 (mt-10) REVERT: P 153 LYS cc_start: 0.7867 (tptt) cc_final: 0.7552 (tptt) REVERT: Q 27 LYS cc_start: 0.7544 (mttt) cc_final: 0.7181 (mttm) REVERT: Q 50 LYS cc_start: 0.7711 (mmtp) cc_final: 0.7102 (tttm) REVERT: Q 105 ARG cc_start: 0.8057 (mtm-85) cc_final: 0.6299 (mtp-110) REVERT: R 19 LYS cc_start: 0.7950 (mtpt) cc_final: 0.7651 (mttm) REVERT: R 28 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7455 (mm-30) REVERT: R 42 ARG cc_start: 0.7869 (OUTLIER) cc_final: 0.7396 (mtt90) REVERT: R 114 LYS cc_start: 0.7258 (mmtt) cc_final: 0.7052 (mtpp) REVERT: R 144 GLN cc_start: 0.7785 (mm-40) cc_final: 0.7558 (mm110) REVERT: S 23 LYS cc_start: 0.7255 (mtmt) cc_final: 0.7055 (mtpp) REVERT: S 39 SER cc_start: 0.7757 (t) cc_final: 0.7330 (m) REVERT: S 44 PHE cc_start: 0.6809 (m-80) cc_final: 0.6294 (m-10) REVERT: S 47 LYS cc_start: 0.7000 (mttp) cc_final: 0.6501 (ttpt) REVERT: S 57 GLU cc_start: 0.9095 (pt0) cc_final: 0.8748 (pt0) REVERT: S 60 SER cc_start: 0.8588 (t) cc_final: 0.8329 (t) REVERT: S 109 ASP cc_start: 0.7469 (t0) cc_final: 0.7227 (t0) REVERT: S 143 PHE cc_start: 0.8094 (m-80) cc_final: 0.7888 (m-80) REVERT: S 149 LYS cc_start: 0.8015 (mttt) cc_final: 0.7733 (mtmm) REVERT: S 169 SER cc_start: 0.8437 (t) cc_final: 0.8213 (p) REVERT: S 172 TYR cc_start: 0.5802 (t80) cc_final: 0.5170 (t80) REVERT: T 64 VAL cc_start: 0.7943 (t) cc_final: 0.7549 (p) REVERT: T 88 ARG cc_start: 0.6309 (ptt180) cc_final: 0.5952 (mtt180) REVERT: T 131 GLN cc_start: 0.8014 (tp40) cc_final: 0.7773 (pt0) REVERT: T 136 ARG cc_start: 0.7467 (ptt90) cc_final: 0.7160 (ptt90) REVERT: U 13 LYS cc_start: 0.7223 (mtpt) cc_final: 0.6487 (ptpt) REVERT: U 35 LYS cc_start: 0.7516 (tptt) cc_final: 0.7272 (ttpp) REVERT: U 67 SER cc_start: 0.7583 (t) cc_final: 0.7208 (t) REVERT: U 76 LEU cc_start: 0.8045 (tp) cc_final: 0.7820 (tp) REVERT: U 102 GLU cc_start: 0.7268 (mt-10) cc_final: 0.6823 (mt-10) REVERT: V 14 SER cc_start: 0.8978 (m) cc_final: 0.8631 (t) REVERT: V 44 SER cc_start: 0.9065 (m) cc_final: 0.8795 (p) REVERT: V 71 LYS cc_start: 0.8199 (mtpm) cc_final: 0.7618 (mmtt) REVERT: V 72 LYS cc_start: 0.7523 (ptpp) cc_final: 0.7019 (ptpp) REVERT: V 74 MET cc_start: 0.8769 (ptp) cc_final: 0.8416 (ptp) REVERT: V 106 LYS cc_start: 0.8322 (mttm) cc_final: 0.7674 (tttt) REVERT: W 29 GLU cc_start: 0.7335 (mt-10) cc_final: 0.6892 (mt-10) REVERT: W 85 TYR cc_start: 0.6889 (t80) cc_final: 0.6522 (t80) REVERT: W 110 ASN cc_start: 0.7409 (m-40) cc_final: 0.7139 (m-40) REVERT: W 136 THR cc_start: 0.6868 (p) cc_final: 0.6559 (t) REVERT: W 158 ILE cc_start: 0.7492 (mm) cc_final: 0.6740 (tp) REVERT: W 183 ASP cc_start: 0.7199 (p0) cc_final: 0.6949 (p0) REVERT: W 187 LEU cc_start: 0.6608 (OUTLIER) cc_final: 0.6203 (tt) REVERT: X 85 GLN cc_start: 0.8344 (tt0) cc_final: 0.8086 (tt0) REVERT: X 101 GLU cc_start: 0.7501 (tt0) cc_final: 0.7176 (tt0) REVERT: Y 46 LYS cc_start: 0.8023 (tttt) cc_final: 0.7693 (ttmt) REVERT: Y 55 GLU cc_start: 0.7724 (mt-10) cc_final: 0.6949 (mp0) REVERT: Y 59 VAL cc_start: 0.8353 (OUTLIER) cc_final: 0.8149 (p) REVERT: Y 64 LYS cc_start: 0.7963 (tttm) cc_final: 0.7696 (tttp) REVERT: Y 74 TYR cc_start: 0.8007 (t80) cc_final: 0.7761 (t80) REVERT: Y 76 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8500 (tp) REVERT: Z 15 ARG cc_start: 0.8405 (OUTLIER) cc_final: 0.7850 (mtt180) REVERT: Z 33 SER cc_start: 0.6962 (t) cc_final: 0.6760 (t) REVERT: Z 56 LYS cc_start: 0.7693 (mttp) cc_final: 0.7388 (mmmt) REVERT: Z 128 GLN cc_start: 0.7236 (tt0) cc_final: 0.6679 (tm-30) REVERT: a 77 LYS cc_start: 0.7770 (mmtp) cc_final: 0.7224 (mtpt) REVERT: a 86 LYS cc_start: 0.7438 (mmtm) cc_final: 0.7124 (mmmt) REVERT: a 87 ARG cc_start: 0.7123 (ttm170) cc_final: 0.6768 (ttm170) REVERT: a 115 LYS cc_start: 0.7556 (OUTLIER) cc_final: 0.7181 (tttt) REVERT: a 117 ARG cc_start: 0.8556 (ptp90) cc_final: 0.8184 (mtt90) REVERT: a 120 ASN cc_start: 0.8409 (OUTLIER) cc_final: 0.8023 (t0) REVERT: a 135 GLU cc_start: 0.7859 (tm-30) cc_final: 0.7640 (tm-30) REVERT: b 47 MET cc_start: 0.8596 (mtt) cc_final: 0.8177 (mtt) REVERT: b 79 ARG cc_start: 0.7694 (ttp-170) cc_final: 0.7347 (ttp-170) REVERT: b 120 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.6781 (mp-120) REVERT: b 142 LYS cc_start: 0.7973 (OUTLIER) cc_final: 0.7619 (mtpp) REVERT: b 144 ARG cc_start: 0.7283 (ttp-110) cc_final: 0.6820 (ttt-90) REVERT: b 164 ASP cc_start: 0.7272 (t0) cc_final: 0.6505 (t70) REVERT: b 185 ARG cc_start: 0.7255 (ttt90) cc_final: 0.5915 (ttp80) REVERT: b 191 ASP cc_start: 0.7338 (m-30) cc_final: 0.6897 (t0) REVERT: b 193 ASP cc_start: 0.7954 (m-30) cc_final: 0.7276 (t0) REVERT: b 202 LYS cc_start: 0.8331 (mtmm) cc_final: 0.8035 (mtpt) REVERT: b 212 LYS cc_start: 0.6674 (tppt) cc_final: 0.6336 (ttmm) REVERT: b 230 GLU cc_start: 0.8528 (OUTLIER) cc_final: 0.8301 (tm-30) REVERT: b 254 MET cc_start: 0.8494 (mtp) cc_final: 0.8091 (mtt) REVERT: b 310 LYS cc_start: 0.7344 (mtpp) cc_final: 0.6972 (mtmt) REVERT: b 316 GLU cc_start: 0.6576 (tm-30) cc_final: 0.6097 (tm-30) REVERT: b 334 LYS cc_start: 0.6975 (mttp) cc_final: 0.6556 (mmtm) REVERT: b 383 LYS cc_start: 0.7741 (mttt) cc_final: 0.7495 (mtmt) REVERT: b 403 GLU cc_start: 0.7727 (tt0) cc_final: 0.7251 (tm-30) REVERT: b 506 GLU cc_start: 0.7264 (tm-30) cc_final: 0.6733 (mt-10) REVERT: b 546 GLN cc_start: 0.7832 (mm-40) cc_final: 0.7376 (mm-40) REVERT: b 554 ARG cc_start: 0.7822 (mtp-110) cc_final: 0.7327 (mtt180) REVERT: b 558 TYR cc_start: 0.7384 (p90) cc_final: 0.7122 (p90) REVERT: b 564 ASP cc_start: 0.7046 (m-30) cc_final: 0.6766 (m-30) REVERT: b 585 GLN cc_start: 0.7333 (OUTLIER) cc_final: 0.6758 (tt0) REVERT: b 587 ASP cc_start: 0.8137 (OUTLIER) cc_final: 0.7586 (p0) REVERT: b 610 ARG cc_start: 0.6477 (OUTLIER) cc_final: 0.5835 (mtm110) REVERT: b 634 LEU cc_start: 0.8306 (OUTLIER) cc_final: 0.8055 (mt) REVERT: c 35 ARG cc_start: 0.7521 (mtm-85) cc_final: 0.6934 (mtp180) REVERT: c 36 GLN cc_start: 0.7841 (mt0) cc_final: 0.7547 (mt0) REVERT: c 38 LYS cc_start: 0.7704 (mttm) cc_final: 0.7466 (mttp) REVERT: c 61 MET cc_start: 0.7803 (OUTLIER) cc_final: 0.7587 (tmm) REVERT: c 66 LYS cc_start: 0.7511 (mppt) cc_final: 0.6911 (tttt) REVERT: d 27 LYS cc_start: 0.7952 (mttt) cc_final: 0.7584 (mtmm) REVERT: d 38 LYS cc_start: 0.7677 (tttt) cc_final: 0.7354 (mttp) REVERT: d 50 ARG cc_start: 0.7376 (mpt-90) cc_final: 0.5726 (mtt180) REVERT: e 81 ASP cc_start: 0.8180 (m-30) cc_final: 0.7829 (m-30) REVERT: e 87 MET cc_start: 0.7572 (mpm) cc_final: 0.7320 (mpp) REVERT: e 123 LYS cc_start: 0.7743 (mttt) cc_final: 0.6933 (ptmt) REVERT: f 10 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.8014 (ptpp) REVERT: f 21 ARG cc_start: 0.7789 (mtt90) cc_final: 0.7131 (mmm160) REVERT: f 33 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7394 (mm-30) REVERT: f 48 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.7981 (mmm160) REVERT: f 60 ARG cc_start: 0.8285 (OUTLIER) cc_final: 0.8081 (mmt90) REVERT: f 62 SER cc_start: 0.6980 (t) cc_final: 0.6589 (p) REVERT: f 67 MET cc_start: 0.8727 (mtt) cc_final: 0.8492 (mtp) REVERT: f 92 LYS cc_start: 0.7779 (ttmt) cc_final: 0.6801 (ptmt) REVERT: f 105 SER cc_start: 0.8152 (t) cc_final: 0.7597 (p) REVERT: g 21 LYS cc_start: 0.7095 (ttmt) cc_final: 0.6617 (tttp) REVERT: g 24 LYS cc_start: 0.7708 (tptp) cc_final: 0.7189 (ttpt) REVERT: g 49 SER cc_start: 0.8372 (m) cc_final: 0.8036 (p) REVERT: g 96 GLU cc_start: 0.8296 (mm-30) cc_final: 0.7572 (mm-30) REVERT: g 98 GLN cc_start: 0.7649 (mm-40) cc_final: 0.7155 (tt0) REVERT: h 44 ILE cc_start: 0.8765 (tt) cc_final: 0.8489 (mt) REVERT: h 60 GLU cc_start: 0.8183 (tt0) cc_final: 0.7830 (tt0) REVERT: h 89 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.7971 (mtm180) REVERT: h 102 GLU cc_start: 0.7636 (tm-30) cc_final: 0.6904 (tp30) REVERT: h 107 LYS cc_start: 0.7576 (tppp) cc_final: 0.6963 (tmtt) REVERT: i 12 ASN cc_start: 0.7625 (m-40) cc_final: 0.6975 (m-40) REVERT: i 16 LYS cc_start: 0.8153 (tttm) cc_final: 0.7612 (tppt) REVERT: i 18 THR cc_start: 0.7442 (t) cc_final: 0.7176 (p) REVERT: i 43 LEU cc_start: 0.8103 (tp) cc_final: 0.7821 (tp) REVERT: i 51 SER cc_start: 0.7440 (OUTLIER) cc_final: 0.7085 (p) REVERT: i 55 ARG cc_start: 0.7050 (mtm110) cc_final: 0.6698 (mtm110) REVERT: i 76 ARG cc_start: 0.7359 (OUTLIER) cc_final: 0.6639 (mmt180) REVERT: i 89 GLU cc_start: 0.7818 (tt0) cc_final: 0.7520 (tp30) REVERT: j 5 THR cc_start: 0.8617 (OUTLIER) cc_final: 0.8316 (m) REVERT: j 14 LYS cc_start: 0.8514 (mttp) cc_final: 0.8137 (mtpt) REVERT: j 17 THR cc_start: 0.8511 (OUTLIER) cc_final: 0.8204 (p) REVERT: j 20 ASN cc_start: 0.8683 (m-40) cc_final: 0.8414 (m-40) REVERT: j 76 ASN cc_start: 0.8361 (m-40) cc_final: 0.8140 (m-40) REVERT: k 30 LYS cc_start: 0.6765 (mttm) cc_final: 0.6561 (mtpp) REVERT: k 74 LYS cc_start: 0.6789 (mttm) cc_final: 0.6527 (tttp) REVERT: l 21 ARG cc_start: 0.8917 (OUTLIER) cc_final: 0.8544 (ptm160) REVERT: l 37 TYR cc_start: 0.8781 (p90) cc_final: 0.8555 (p90) REVERT: l 46 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.6837 (mtt180) REVERT: m 27 GLU cc_start: 0.7877 (tt0) cc_final: 0.7236 (tp30) REVERT: m 46 LYS cc_start: 0.6782 (mmtp) cc_final: 0.6561 (mttt) REVERT: m 47 GLU cc_start: 0.8087 (pt0) cc_final: 0.7632 (pm20) REVERT: m 57 ARG cc_start: 0.5906 (ttt180) cc_final: 0.5351 (ttt180) REVERT: m 75 ARG cc_start: 0.7530 (mtt180) cc_final: 0.7027 (mtt90) REVERT: m 100 GLN cc_start: 0.7081 (OUTLIER) cc_final: 0.6536 (pt0) REVERT: m 101 LYS cc_start: 0.8511 (mtmm) cc_final: 0.8244 (tptm) REVERT: m 109 ARG cc_start: 0.7681 (mtp-110) cc_final: 0.6920 (mtp180) REVERT: m 125 GLU cc_start: 0.6579 (OUTLIER) cc_final: 0.6304 (pm20) REVERT: m 148 LYS cc_start: 0.7986 (OUTLIER) cc_final: 0.7441 (mptt) REVERT: m 152 LEU cc_start: 0.6732 (OUTLIER) cc_final: 0.6002 (mt) REVERT: m 162 LYS cc_start: 0.7624 (ttmm) cc_final: 0.7110 (tptp) REVERT: m 173 GLU cc_start: 0.7651 (mm-30) cc_final: 0.6964 (tm-30) REVERT: m 199 LYS cc_start: 0.6509 (OUTLIER) cc_final: 0.6121 (ptmm) REVERT: m 230 ASP cc_start: 0.8175 (t0) cc_final: 0.7681 (t0) REVERT: m 238 ARG cc_start: 0.6375 (ttp-170) cc_final: 0.5869 (mtp180) REVERT: m 247 LYS cc_start: 0.7518 (mttm) cc_final: 0.7266 (mttt) REVERT: m 249 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7630 (mp0) REVERT: m 278 SER cc_start: 0.8201 (m) cc_final: 0.7944 (m) REVERT: m 280 GLU cc_start: 0.7345 (OUTLIER) cc_final: 0.6670 (tp30) REVERT: m 308 GLN cc_start: 0.7071 (OUTLIER) cc_final: 0.6775 (tp40) REVERT: m 337 LYS cc_start: 0.8205 (ttpt) cc_final: 0.7454 (tptt) REVERT: m 342 GLN cc_start: 0.8614 (mm-40) cc_final: 0.6966 (pt0) REVERT: m 349 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.5758 (tm-30) REVERT: m 350 THR cc_start: 0.8559 (t) cc_final: 0.8218 (p) REVERT: m 351 LYS cc_start: 0.7780 (OUTLIER) cc_final: 0.7538 (mptt) REVERT: m 359 MET cc_start: 0.7111 (OUTLIER) cc_final: 0.6103 (mmt) REVERT: m 414 ARG cc_start: 0.7507 (OUTLIER) cc_final: 0.7272 (mmt90) REVERT: m 459 ARG cc_start: 0.8190 (OUTLIER) cc_final: 0.6489 (mpt180) REVERT: m 470 GLU cc_start: 0.5235 (pm20) cc_final: 0.4697 (mp0) REVERT: m 472 GLU cc_start: 0.5316 (OUTLIER) cc_final: 0.5095 (pm20) REVERT: n 1 MET cc_start: 0.7247 (mtt) cc_final: 0.7009 (mtm) REVERT: n 5 LYS cc_start: 0.7385 (mptt) cc_final: 0.6989 (mtpt) REVERT: n 18 ARG cc_start: 0.8247 (OUTLIER) cc_final: 0.6625 (ttp-110) REVERT: n 25 LEU cc_start: 0.7594 (OUTLIER) cc_final: 0.7290 (mt) REVERT: n 49 LYS cc_start: 0.6590 (mttt) cc_final: 0.6279 (mtpt) REVERT: n 130 ARG cc_start: 0.7922 (OUTLIER) cc_final: 0.7258 (ttm110) REVERT: n 195 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7328 (mt-10) REVERT: n 196 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7176 (mp0) REVERT: n 209 ILE cc_start: 0.9006 (mm) cc_final: 0.8319 (tp) REVERT: n 230 HIS cc_start: 0.7415 (OUTLIER) cc_final: 0.6284 (t70) REVERT: n 252 LYS cc_start: 0.7293 (mttt) cc_final: 0.7046 (tppt) REVERT: n 256 ILE cc_start: 0.8139 (OUTLIER) cc_final: 0.7843 (mm) REVERT: n 257 SER cc_start: 0.8186 (t) cc_final: 0.7410 (p) REVERT: n 363 PHE cc_start: 0.6320 (OUTLIER) cc_final: 0.4799 (t80) REVERT: n 390 GLU cc_start: 0.7229 (tp30) cc_final: 0.6826 (tt0) REVERT: n 393 MET cc_start: 0.7885 (mmp) cc_final: 0.6454 (tmm) REVERT: n 404 MET cc_start: 0.7881 (mpt) cc_final: 0.7363 (mpp) REVERT: n 428 GLN cc_start: 0.8462 (mt0) cc_final: 0.8237 (mt0) REVERT: n 440 GLU cc_start: 0.7940 (mm-30) cc_final: 0.7606 (mt-10) REVERT: n 445 ASN cc_start: 0.7577 (t0) cc_final: 0.7068 (p0) REVERT: o 89 TYR cc_start: 0.8188 (m-80) cc_final: 0.7920 (m-80) REVERT: o 119 GLU cc_start: 0.6759 (OUTLIER) cc_final: 0.6432 (tm-30) REVERT: o 163 GLN cc_start: 0.7371 (OUTLIER) cc_final: 0.7051 (mm-40) REVERT: o 174 GLU cc_start: 0.8249 (mm-30) cc_final: 0.7739 (mm-30) REVERT: o 177 TYR cc_start: 0.7293 (t80) cc_final: 0.7053 (t80) REVERT: o 186 GLU cc_start: 0.6140 (mm-30) cc_final: 0.4920 (tp30) REVERT: o 209 LYS cc_start: 0.7345 (mtpp) cc_final: 0.7127 (mmtp) REVERT: p 27 LYS cc_start: 0.7477 (tttm) cc_final: 0.7212 (tttt) REVERT: p 61 LYS cc_start: 0.7450 (mmtt) cc_final: 0.6996 (tttm) REVERT: q 176 LYS cc_start: 0.8040 (tttt) cc_final: 0.7283 (tmtt) REVERT: q 199 THR cc_start: 0.8294 (t) cc_final: 0.8080 (p) REVERT: q 203 ARG cc_start: 0.7043 (ttt180) cc_final: 0.6758 (ttm-80) REVERT: q 216 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8231 (mm-30) REVERT: q 219 GLU cc_start: 0.6319 (tp30) cc_final: 0.5986 (tp30) REVERT: q 248 ARG cc_start: 0.6711 (mtm180) cc_final: 0.6478 (ptp-170) REVERT: q 257 LYS cc_start: 0.8391 (tttm) cc_final: 0.8137 (ttpt) REVERT: q 412 GLU cc_start: 0.7535 (tt0) cc_final: 0.7065 (tp30) REVERT: q 424 GLN cc_start: 0.8337 (mt0) cc_final: 0.7854 (mt0) REVERT: q 429 VAL cc_start: 0.7957 (t) cc_final: 0.7631 (m) REVERT: q 436 ARG cc_start: 0.5445 (mpt90) cc_final: 0.4607 (mtp85) REVERT: q 442 LYS cc_start: 0.7350 (mttt) cc_final: 0.6714 (tttt) REVERT: r 21 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7404 (mp0) REVERT: r 22 GLU cc_start: 0.6434 (mt-10) cc_final: 0.6133 (tt0) REVERT: r 23 ARG cc_start: 0.6992 (mpt180) cc_final: 0.6475 (mpt180) REVERT: r 34 LYS cc_start: 0.7206 (mttt) cc_final: 0.6799 (mptt) REVERT: r 41 LYS cc_start: 0.6940 (tttt) cc_final: 0.6675 (mtpp) REVERT: r 53 LYS cc_start: 0.7335 (mttt) cc_final: 0.6834 (mttm) REVERT: r 57 GLU cc_start: 0.7389 (OUTLIER) cc_final: 0.7022 (mp0) REVERT: r 69 GLU cc_start: 0.7789 (mt-10) cc_final: 0.7405 (tm-30) REVERT: r 95 GLU cc_start: 0.7519 (mt-10) cc_final: 0.7235 (pm20) REVERT: r 141 LYS cc_start: 0.7943 (mttp) cc_final: 0.7306 (mmtm) REVERT: r 211 GLN cc_start: 0.8419 (tt0) cc_final: 0.8126 (mt0) REVERT: r 222 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7650 (tm-30) REVERT: r 252 ASP cc_start: 0.7775 (p0) cc_final: 0.7232 (p0) REVERT: s 4 ARG cc_start: 0.7467 (mtt180) cc_final: 0.6763 (mtt90) REVERT: s 33 MET cc_start: 0.6485 (mpt) cc_final: 0.5437 (tmm) REVERT: s 46 LYS cc_start: 0.6428 (tttt) cc_final: 0.5702 (ptmm) REVERT: t 41 ARG cc_start: 0.6429 (mtt180) cc_final: 0.5885 (mtm-85) REVERT: t 53 ASN cc_start: 0.8258 (t0) cc_final: 0.7970 (t0) REVERT: t 154 ASN cc_start: 0.7595 (m-40) cc_final: 0.7286 (m-40) REVERT: t 167 ARG cc_start: 0.7953 (mtm-85) cc_final: 0.7505 (mtm180) REVERT: t 214 ILE cc_start: 0.7878 (mm) cc_final: 0.7579 (mm) REVERT: t 216 TYR cc_start: 0.4964 (OUTLIER) cc_final: 0.4116 (t80) REVERT: t 272 LYS cc_start: 0.7909 (mttt) cc_final: 0.6985 (tttp) REVERT: t 278 SER cc_start: 0.8688 (p) cc_final: 0.8339 (t) REVERT: t 302 SER cc_start: 0.8279 (m) cc_final: 0.7862 (t) REVERT: u 10 SER cc_start: 0.8294 (m) cc_final: 0.8014 (t) REVERT: u 25 ASP cc_start: 0.7815 (t70) cc_final: 0.7427 (t70) REVERT: u 27 LYS cc_start: 0.7311 (OUTLIER) cc_final: 0.7083 (ptpp) REVERT: u 43 ARG cc_start: 0.8209 (mtp-110) cc_final: 0.7999 (mtp85) REVERT: u 93 MET cc_start: 0.8442 (mtm) cc_final: 0.8173 (mtp) REVERT: u 117 GLU cc_start: 0.7633 (mt-10) cc_final: 0.7285 (tt0) REVERT: u 147 LYS cc_start: 0.6812 (mtpt) cc_final: 0.6277 (tmtt) REVERT: v 26 ASN cc_start: 0.7434 (m110) cc_final: 0.6615 (p0) REVERT: v 58 LYS cc_start: 0.6001 (mttt) cc_final: 0.5777 (mtpp) REVERT: v 63 LYS cc_start: 0.5843 (OUTLIER) cc_final: 0.5022 (tppt) REVERT: v 81 LYS cc_start: 0.7124 (mmtm) cc_final: 0.6448 (tttt) REVERT: v 90 MET cc_start: 0.7249 (mmt) cc_final: 0.6847 (mmt) REVERT: v 98 ASN cc_start: 0.6393 (m-40) cc_final: 0.6099 (m-40) REVERT: v 115 GLU cc_start: 0.6145 (mt-10) cc_final: 0.5621 (mt-10) REVERT: v 123 LYS cc_start: 0.6992 (mmtt) cc_final: 0.6589 (tptp) REVERT: v 168 GLU cc_start: 0.7072 (mm-30) cc_final: 0.6702 (mp0) REVERT: v 194 GLU cc_start: 0.5175 (mt-10) cc_final: 0.4766 (mt-10) REVERT: v 207 LYS cc_start: 0.6483 (OUTLIER) cc_final: 0.6035 (tptp) REVERT: v 216 LYS cc_start: 0.6246 (mttt) cc_final: 0.5932 (tptt) REVERT: v 222 GLU cc_start: 0.6813 (mt-10) cc_final: 0.5998 (pt0) REVERT: v 232 PHE cc_start: 0.7708 (m-80) cc_final: 0.7340 (m-80) REVERT: v 266 ASP cc_start: 0.7756 (t70) cc_final: 0.7287 (t0) REVERT: v 281 ASP cc_start: 0.7519 (p0) cc_final: 0.7200 (p0) REVERT: w 14 GLU cc_start: 0.7700 (pt0) cc_final: 0.7093 (tp30) REVERT: w 15 LYS cc_start: 0.6908 (mttm) cc_final: 0.6408 (mmtt) REVERT: w 48 GLU cc_start: 0.7327 (mt-10) cc_final: 0.6463 (pp20) REVERT: w 72 THR cc_start: 0.8510 (p) cc_final: 0.8170 (m) REVERT: w 74 THR cc_start: 0.8175 (p) cc_final: 0.7398 (m) REVERT: w 87 MET cc_start: 0.7652 (mtt) cc_final: 0.7432 (mtp) REVERT: w 101 ARG cc_start: 0.5394 (ttt180) cc_final: 0.5048 (ttt180) REVERT: w 102 GLU cc_start: 0.6942 (tt0) cc_final: 0.6652 (tt0) REVERT: w 111 MET cc_start: 0.7392 (mpt) cc_final: 0.7029 (mmm) REVERT: w 128 ARG cc_start: 0.6296 (ttt-90) cc_final: 0.5713 (ttt-90) REVERT: w 132 MET cc_start: 0.8155 (mtm) cc_final: 0.7894 (mmm) REVERT: w 140 GLU cc_start: 0.8268 (mt-10) cc_final: 0.7745 (mp0) REVERT: w 151 ASN cc_start: 0.7827 (m-40) cc_final: 0.7545 (m-40) REVERT: w 181 ARG cc_start: 0.6787 (mtt180) cc_final: 0.6207 (mtm110) REVERT: x 11 LYS cc_start: 0.8013 (mttt) cc_final: 0.7269 (ptmt) REVERT: x 57 GLU cc_start: 0.4329 (OUTLIER) cc_final: 0.3500 (mt-10) REVERT: x 61 GLU cc_start: 0.4267 (OUTLIER) cc_final: 0.4059 (mp0) REVERT: x 116 GLN cc_start: 0.3645 (OUTLIER) cc_final: 0.2006 (mm-40) REVERT: x 130 LYS cc_start: 0.7509 (mtpt) cc_final: 0.7118 (tppt) REVERT: x 176 GLN cc_start: 0.6689 (mp10) cc_final: 0.6403 (mp10) REVERT: x 180 HIS cc_start: 0.6593 (m90) cc_final: 0.6184 (m-70) REVERT: x 208 ASN cc_start: 0.7941 (m-40) cc_final: 0.7435 (m-40) REVERT: x 272 TYR cc_start: 0.5887 (OUTLIER) cc_final: 0.5036 (p90) REVERT: x 282 SER cc_start: 0.7277 (t) cc_final: 0.6955 (p) REVERT: x 298 ASP cc_start: 0.7445 (p0) cc_final: 0.7234 (p0) REVERT: x 299 ARG cc_start: 0.7805 (mtt90) cc_final: 0.7596 (ptp-110) REVERT: x 311 ARG cc_start: 0.5610 (ttp-170) cc_final: 0.4528 (ttt-90) REVERT: x 321 HIS cc_start: 0.8017 (OUTLIER) cc_final: 0.6142 (m90) REVERT: x 332 TYR cc_start: 0.6423 (t80) cc_final: 0.6136 (t80) REVERT: x 345 LYS cc_start: 0.7922 (mttm) cc_final: 0.7712 (mtmm) REVERT: x 358 GLU cc_start: 0.7783 (tt0) cc_final: 0.7123 (tp30) REVERT: x 383 MET cc_start: 0.8831 (mtm) cc_final: 0.8493 (mtm) REVERT: x 398 MET cc_start: 0.8123 (mtt) cc_final: 0.7562 (mtp) REVERT: x 416 TYR cc_start: 0.7101 (m-80) cc_final: 0.6822 (m-10) REVERT: x 465 ASP cc_start: 0.7384 (p0) cc_final: 0.6934 (p0) REVERT: x 506 LYS cc_start: 0.7924 (tttp) cc_final: 0.7560 (tttt) REVERT: y 1 MET cc_start: 0.4969 (mmt) cc_final: 0.4525 (mmt) REVERT: y 39 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7235 (mt-10) REVERT: y 78 ASP cc_start: 0.7861 (m-30) cc_final: 0.7370 (m-30) REVERT: y 123 ARG cc_start: 0.6055 (ttt-90) cc_final: 0.5753 (ttm170) REVERT: y 127 GLU cc_start: 0.7628 (tt0) cc_final: 0.7361 (mm-30) REVERT: y 139 ARG cc_start: 0.8532 (OUTLIER) cc_final: 0.7583 (mmm160) REVERT: y 173 LEU cc_start: 0.6753 (OUTLIER) cc_final: 0.6499 (tt) REVERT: y 209 ASP cc_start: 0.8247 (OUTLIER) cc_final: 0.7679 (m-30) REVERT: y 223 ARG cc_start: 0.7887 (mtm110) cc_final: 0.7587 (ttm-80) REVERT: y 238 ASP cc_start: 0.6889 (m-30) cc_final: 0.6631 (p0) REVERT: z 31 GLN cc_start: 0.6848 (OUTLIER) cc_final: 0.6648 (mm110) REVERT: 4 40 LYS cc_start: 0.7804 (mtpp) cc_final: 0.7183 (mmtm) REVERT: 4 63 GLU cc_start: 0.8522 (mm-30) cc_final: 0.7945 (mm-30) REVERT: 4 71 PHE cc_start: 0.7467 (t80) cc_final: 0.7157 (t80) REVERT: 4 75 ARG cc_start: 0.8114 (OUTLIER) cc_final: 0.7128 (mmm-85) REVERT: 4 83 LYS cc_start: 0.5633 (mmtt) cc_final: 0.4969 (mttt) REVERT: 4 86 GLU cc_start: 0.7675 (mt-10) cc_final: 0.6883 (tm-30) REVERT: 4 121 LYS cc_start: 0.5889 (OUTLIER) cc_final: 0.5384 (ptmt) REVERT: 4 146 HIS cc_start: 0.7111 (p90) cc_final: 0.6384 (p90) REVERT: 4 152 SER cc_start: 0.8131 (t) cc_final: 0.7618 (p) REVERT: 4 158 MET cc_start: 0.6034 (ptm) cc_final: 0.5525 (ptm) REVERT: 4 176 LEU cc_start: 0.6968 (tp) cc_final: 0.6575 (tt) REVERT: 4 221 GLN cc_start: 0.6574 (mt0) cc_final: 0.5917 (tm-30) REVERT: 4 248 ARG cc_start: 0.7355 (mmt-90) cc_final: 0.6648 (tpm170) REVERT: 4 250 PHE cc_start: 0.7356 (m-80) cc_final: 0.6942 (m-80) REVERT: 4 308 ASP cc_start: 0.6844 (m-30) cc_final: 0.6372 (t70) REVERT: 4 320 ASP cc_start: 0.7499 (t70) cc_final: 0.6774 (m-30) REVERT: 4 323 MET cc_start: 0.7745 (mmm) cc_final: 0.5725 (tpp) REVERT: 4 331 LYS cc_start: 0.7527 (pttt) cc_final: 0.6942 (mmtp) REVERT: 4 347 SER cc_start: 0.7534 (m) cc_final: 0.7240 (t) REVERT: 4 352 GLU cc_start: 0.8008 (tt0) cc_final: 0.7448 (tt0) REVERT: 4 384 LYS cc_start: 0.7592 (mttm) cc_final: 0.7159 (mmmt) REVERT: 4 388 TYR cc_start: 0.8244 (m-80) cc_final: 0.7781 (m-80) REVERT: 4 408 GLU cc_start: 0.6458 (OUTLIER) cc_final: 0.5942 (tp30) REVERT: 4 441 ARG cc_start: 0.7070 (mmt180) cc_final: 0.6534 (mmm160) REVERT: 4 543 LEU cc_start: 0.5622 (OUTLIER) cc_final: 0.5352 (mm) REVERT: 5 44 TRP cc_start: 0.6916 (t-100) cc_final: 0.6651 (t-100) REVERT: 5 65 LYS cc_start: 0.6942 (ttpt) cc_final: 0.6478 (ptpt) REVERT: 5 67 GLU cc_start: 0.5938 (mp0) cc_final: 0.5710 (mp0) REVERT: 5 70 GLU cc_start: 0.6554 (mm-30) cc_final: 0.6204 (mm-30) REVERT: 5 78 MET cc_start: 0.5795 (tmm) cc_final: 0.5531 (tmm) REVERT: 5 99 MET cc_start: 0.5439 (mmm) cc_final: 0.5153 (tpp) REVERT: 5 108 ARG cc_start: 0.5380 (tpm170) cc_final: 0.4971 (tpp-160) outliers start: 615 outliers final: 322 residues processed: 2517 average time/residue: 1.4453 time to fit residues: 6198.3968 Evaluate side-chains 2236 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 1820 time to evaluate : 8.774 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 46 LYS Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 97 ARG Chi-restraints excluded: chain B residue 115 LYS Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 173 GLN Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 184 ASN Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 375 GLU Chi-restraints excluded: chain B residue 377 HIS Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain C residue 14 GLU Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 216 VAL Chi-restraints excluded: chain C residue 220 ARG Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 222 LEU Chi-restraints excluded: chain D residue 256 THR Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 78 GLU Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 180 SER Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain F residue 244 ASN Chi-restraints excluded: chain G residue 30 THR Chi-restraints excluded: chain G residue 57 ARG Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 134 TYR Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 251 LYS Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 11 GLU Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 116 LYS Chi-restraints excluded: chain J residue 7 ASN Chi-restraints excluded: chain J residue 9 MET Chi-restraints excluded: chain J residue 34 SER Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 145 LYS Chi-restraints excluded: chain K residue 194 MET Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 223 THR Chi-restraints excluded: chain K residue 237 LYS Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 12 TRP Chi-restraints excluded: chain M residue 37 GLU Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 87 MET Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 117 ARG Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 134 LYS Chi-restraints excluded: chain O residue 143 THR Chi-restraints excluded: chain O residue 148 LYS Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 66 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 142 SER Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain Q residue 20 LYS Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 137 THR Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 42 ARG Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 76 SER Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 98 SER Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain U residue 111 THR Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 170 GLU Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain X residue 29 SER Chi-restraints excluded: chain X residue 36 LYS Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 59 VAL Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 91 LEU Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain a residue 121 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 32 VAL Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 230 GLU Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 258 GLU Chi-restraints excluded: chain b residue 260 CYS Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 317 ILE Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 489 ILE Chi-restraints excluded: chain b residue 525 THR Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 610 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 11 ASN Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 61 MET Chi-restraints excluded: chain c residue 76 GLU Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain d residue 31 ARG Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain e residue 19 ARG Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain f residue 10 LYS Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 48 ARG Chi-restraints excluded: chain f residue 60 ARG Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 64 GLU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain i residue 37 THR Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 72 VAL Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain l residue 6 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 46 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 100 GLN Chi-restraints excluded: chain m residue 106 VAL Chi-restraints excluded: chain m residue 125 GLU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 152 LEU Chi-restraints excluded: chain m residue 199 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 260 ASN Chi-restraints excluded: chain m residue 280 GLU Chi-restraints excluded: chain m residue 308 GLN Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 321 ILE Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 359 MET Chi-restraints excluded: chain m residue 383 LEU Chi-restraints excluded: chain m residue 385 ARG Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain m residue 414 ARG Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 435 GLN Chi-restraints excluded: chain m residue 450 SER Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 459 ARG Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 18 ARG Chi-restraints excluded: chain n residue 19 SER Chi-restraints excluded: chain n residue 25 LEU Chi-restraints excluded: chain n residue 50 LYS Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 104 ARG Chi-restraints excluded: chain n residue 120 GLU Chi-restraints excluded: chain n residue 130 ARG Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 256 ILE Chi-restraints excluded: chain n residue 363 PHE Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain o residue 108 SER Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 163 GLN Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 190 THR Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain o residue 220 TRP Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 54 ILE Chi-restraints excluded: chain p residue 89 MET Chi-restraints excluded: chain q residue 198 SER Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 228 ASN Chi-restraints excluded: chain q residue 402 LEU Chi-restraints excluded: chain q residue 405 SER Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain r residue 57 GLU Chi-restraints excluded: chain r residue 164 ARG Chi-restraints excluded: chain r residue 166 VAL Chi-restraints excluded: chain r residue 206 SER Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 222 GLU Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 227 GLU Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 64 ILE Chi-restraints excluded: chain t residue 36 LEU Chi-restraints excluded: chain t residue 216 TYR Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain u residue 110 ASN Chi-restraints excluded: chain u residue 141 ILE Chi-restraints excluded: chain v residue 63 LYS Chi-restraints excluded: chain v residue 83 ASP Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 206 LEU Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain v residue 285 LEU Chi-restraints excluded: chain w residue 142 VAL Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 20 ARG Chi-restraints excluded: chain x residue 57 GLU Chi-restraints excluded: chain x residue 61 GLU Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 116 GLN Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 193 SER Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 306 ILE Chi-restraints excluded: chain x residue 321 HIS Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 340 ASP Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 411 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 491 THR Chi-restraints excluded: chain x residue 497 ASP Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 90 ASP Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 139 ARG Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 173 LEU Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 209 ASP Chi-restraints excluded: chain z residue 31 GLN Chi-restraints excluded: chain 4 residue 36 GLN Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 75 ARG Chi-restraints excluded: chain 4 residue 121 LYS Chi-restraints excluded: chain 4 residue 127 SER Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 132 THR Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 408 GLU Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 507 ILE Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 543 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 687 optimal weight: 10.0000 chunk 384 optimal weight: 7.9990 chunk 1030 optimal weight: 10.0000 chunk 842 optimal weight: 3.9990 chunk 341 optimal weight: 30.0000 chunk 1239 optimal weight: 8.9990 chunk 1339 optimal weight: 10.0000 chunk 1104 optimal weight: 8.9990 chunk 1229 optimal weight: 10.0000 chunk 422 optimal weight: 6.9990 chunk 994 optimal weight: 10.0000 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 140 ASN C 59 GLN D 32 GLN D 244 HIS F 146 GLN F 172 ASN G 155 ASN G 191 ASN H 50 ASN I 37 GLN I 49 HIS J 68 HIS J 101 ASN J 109 HIS K 101 ASN K 212 HIS L 19 GLN M 41 GLN N 37 HIS N 87 GLN N 195 ASN P 125 GLN ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 172 GLN Q 136 ASN ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 122 HIS S 138 GLN U 25 ASN U 88 GLN V 47 ASN X 137 ASN Y 26 GLN Y 81 GLN Y 98 ASN ** Z 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 GLN b 304 GLN b 359 ASN b 546 GLN j 69 HIS k 67 GLN m 186 ASN m 207 GLN n 69 GLN n 164 ASN ** n 430 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 113 GLN o 204 HIS q 228 ASN q 381 HIS r 14 HIS t 209 GLN t 232 ASN v 99 ASN ** v 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 25 ASN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 37 GLN x 44 ASN ** x 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 82 GLN ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 31 GLN ** 4 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 273 HIS 4 348 HIS 4 533 GLN ** 4 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 100 HIS Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7599 moved from start: 0.3262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.098 166688 Z= 0.463 Angle : 0.816 16.296 241520 Z= 0.419 Chirality : 0.049 0.363 29759 Planarity : 0.007 0.117 17975 Dihedral : 23.845 179.992 64640 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 9.29 Ramachandran Plot: Outliers : 1.00 % Allowed : 6.98 % Favored : 92.02 % Rotamer: Outliers : 8.25 % Allowed : 18.39 % Favored : 73.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.30 % Twisted Proline : 0.24 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.73 (0.08), residues: 10349 helix: 0.02 (0.08), residues: 3789 sheet: -1.01 (0.13), residues: 1428 loop : -2.13 (0.08), residues: 5132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP w 158 HIS 0.019 0.002 HIS o 204 PHE 0.027 0.003 PHE F 229 TYR 0.029 0.003 TYR H 92 ARG 0.010 0.001 ARG J 29 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2670 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 745 poor density : 1925 time to evaluate : 8.730 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: A 28 LYS cc_start: 0.7827 (mttm) cc_final: 0.7539 (mtmt) REVERT: A 36 GLU cc_start: 0.7123 (OUTLIER) cc_final: 0.6696 (mt-10) REVERT: A 46 LYS cc_start: 0.7783 (OUTLIER) cc_final: 0.6482 (mptt) REVERT: A 51 ASP cc_start: 0.8149 (t70) cc_final: 0.7800 (t70) REVERT: A 67 TYR cc_start: 0.8617 (m-80) cc_final: 0.8406 (m-80) REVERT: A 72 ARG cc_start: 0.7059 (mtm110) cc_final: 0.6570 (mmm160) REVERT: A 141 PRO cc_start: 0.7774 (Cg_exo) cc_final: 0.7462 (Cg_endo) REVERT: A 147 ARG cc_start: 0.7793 (ttt180) cc_final: 0.7256 (ttp-110) REVERT: A 204 MET cc_start: 0.5163 (mtt) cc_final: 0.4466 (mtt) REVERT: B 97 ARG cc_start: 0.8896 (OUTLIER) cc_final: 0.8501 (ttp-110) REVERT: B 108 GLU cc_start: 0.6766 (tm-30) cc_final: 0.6482 (tm-30) REVERT: B 112 ASP cc_start: 0.7055 (t0) cc_final: 0.6590 (t0) REVERT: B 160 VAL cc_start: 0.8806 (t) cc_final: 0.8579 (p) REVERT: B 169 THR cc_start: 0.8681 (m) cc_final: 0.8411 (t) REVERT: B 193 ASP cc_start: 0.7590 (m-30) cc_final: 0.7094 (m-30) REVERT: B 196 ARG cc_start: 0.7552 (tpm170) cc_final: 0.7091 (ttm170) REVERT: B 197 GLU cc_start: 0.7434 (mt-10) cc_final: 0.7185 (pt0) REVERT: B 214 MET cc_start: 0.8647 (mmt) cc_final: 0.8269 (tpp) REVERT: B 236 LYS cc_start: 0.7765 (ttmt) cc_final: 0.7402 (tttp) REVERT: B 287 LYS cc_start: 0.6589 (mtpp) cc_final: 0.6312 (mtpt) REVERT: B 302 LYS cc_start: 0.8311 (mtpp) cc_final: 0.7784 (mmtm) REVERT: B 323 MET cc_start: 0.9009 (OUTLIER) cc_final: 0.8640 (mtp) REVERT: B 377 HIS cc_start: 0.7478 (OUTLIER) cc_final: 0.7202 (t70) REVERT: B 380 MET cc_start: 0.8232 (mmt) cc_final: 0.8012 (mtt) REVERT: C 74 ILE cc_start: 0.8398 (mp) cc_final: 0.7951 (tp) REVERT: C 93 MET cc_start: 0.9209 (OUTLIER) cc_final: 0.8740 (ptp) REVERT: C 220 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.6840 (ptp90) REVERT: C 304 GLN cc_start: 0.7340 (tt0) cc_final: 0.6847 (tp-100) REVERT: C 357 GLU cc_start: 0.7384 (mt-10) cc_final: 0.6943 (mm-30) REVERT: D 20 PHE cc_start: 0.6953 (m-80) cc_final: 0.6745 (m-80) REVERT: D 25 GLU cc_start: 0.5823 (tp30) cc_final: 0.5360 (tt0) REVERT: D 58 LYS cc_start: 0.7409 (mttt) cc_final: 0.7148 (mttp) REVERT: D 83 LEU cc_start: 0.8665 (mt) cc_final: 0.8458 (tp) REVERT: D 117 GLU cc_start: 0.5133 (OUTLIER) cc_final: 0.4894 (mp0) REVERT: D 143 LYS cc_start: 0.8113 (ptpt) cc_final: 0.7584 (tptt) REVERT: D 167 SER cc_start: 0.8310 (t) cc_final: 0.7861 (m) REVERT: D 185 PHE cc_start: 0.6663 (t80) cc_final: 0.6321 (t80) REVERT: D 189 GLU cc_start: 0.6687 (mt-10) cc_final: 0.6440 (pt0) REVERT: D 200 PHE cc_start: 0.6291 (m-10) cc_final: 0.5945 (m-10) REVERT: D 208 MET cc_start: 0.5933 (mtp) cc_final: 0.5265 (mtm) REVERT: D 223 PHE cc_start: 0.6868 (m-80) cc_final: 0.5864 (m-80) REVERT: D 237 GLU cc_start: 0.7574 (tt0) cc_final: 0.7285 (mm-30) REVERT: E 46 ARG cc_start: 0.8524 (ttt-90) cc_final: 0.8310 (ttt-90) REVERT: E 48 ARG cc_start: 0.8330 (ptp90) cc_final: 0.8092 (ptt-90) REVERT: E 104 GLU cc_start: 0.8073 (tt0) cc_final: 0.7471 (tm-30) REVERT: E 175 LYS cc_start: 0.7440 (tttt) cc_final: 0.7033 (tppt) REVERT: F 52 GLN cc_start: 0.7937 (tp40) cc_final: 0.7585 (tp40) REVERT: F 54 GLU cc_start: 0.7324 (tm-30) cc_final: 0.6846 (tm-30) REVERT: F 68 ASP cc_start: 0.7110 (m-30) cc_final: 0.6868 (m-30) REVERT: F 88 ARG cc_start: 0.8326 (OUTLIER) cc_final: 0.7821 (mtp180) REVERT: G 47 SER cc_start: 0.8817 (t) cc_final: 0.8529 (p) REVERT: G 57 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7523 (ttp-110) REVERT: G 62 LYS cc_start: 0.7388 (ttpt) cc_final: 0.7043 (ttmm) REVERT: G 63 LYS cc_start: 0.8376 (OUTLIER) cc_final: 0.7892 (tptp) REVERT: G 66 SER cc_start: 0.7904 (t) cc_final: 0.7678 (p) REVERT: G 171 LYS cc_start: 0.7842 (tptt) cc_final: 0.7347 (mtmt) REVERT: G 207 ASP cc_start: 0.8378 (OUTLIER) cc_final: 0.7901 (t0) REVERT: G 208 GLU cc_start: 0.8229 (tp30) cc_final: 0.7691 (pm20) REVERT: G 216 SER cc_start: 0.8429 (t) cc_final: 0.8063 (m) REVERT: H 8 GLN cc_start: 0.8089 (mm-40) cc_final: 0.7744 (mm-40) REVERT: H 26 LYS cc_start: 0.7698 (ttmt) cc_final: 0.7432 (ttpp) REVERT: H 50 ASN cc_start: 0.8419 (m-40) cc_final: 0.7796 (t0) REVERT: H 54 LYS cc_start: 0.7714 (mtmt) cc_final: 0.6940 (tttm) REVERT: H 93 VAL cc_start: 0.9077 (OUTLIER) cc_final: 0.8704 (m) REVERT: H 102 ASN cc_start: 0.8002 (m-40) cc_final: 0.7323 (p0) REVERT: I 39 LEU cc_start: 0.7532 (mt) cc_final: 0.6882 (mm) REVERT: I 58 MET cc_start: 0.8607 (mmt) cc_final: 0.8346 (mmm) REVERT: I 60 THR cc_start: 0.6798 (OUTLIER) cc_final: 0.6490 (p) REVERT: I 107 GLU cc_start: 0.6744 (mt-10) cc_final: 0.6282 (mp0) REVERT: I 124 LYS cc_start: 0.6284 (mttt) cc_final: 0.6034 (mtpp) REVERT: J 7 ASN cc_start: 0.6330 (OUTLIER) cc_final: 0.5178 (p0) REVERT: J 52 TYR cc_start: 0.4228 (OUTLIER) cc_final: 0.3602 (p90) REVERT: K 141 PHE cc_start: 0.7928 (t80) cc_final: 0.7220 (m-10) REVERT: K 147 GLU cc_start: 0.7205 (tt0) cc_final: 0.6265 (tt0) REVERT: K 285 ARG cc_start: 0.8041 (mmm160) cc_final: 0.7763 (mmm160) REVERT: K 301 LEU cc_start: 0.6415 (tp) cc_final: 0.6137 (mp) REVERT: L 9 ILE cc_start: 0.5485 (OUTLIER) cc_final: 0.4936 (tp) REVERT: L 12 ASN cc_start: 0.6945 (OUTLIER) cc_final: 0.5669 (p0) REVERT: L 23 LYS cc_start: 0.6250 (OUTLIER) cc_final: 0.5895 (tptp) REVERT: L 110 ASP cc_start: 0.7664 (m-30) cc_final: 0.7336 (m-30) REVERT: L 134 GLU cc_start: 0.7043 (OUTLIER) cc_final: 0.6233 (tp30) REVERT: L 136 GLU cc_start: 0.8289 (OUTLIER) cc_final: 0.8026 (tm-30) REVERT: L 184 GLU cc_start: 0.8196 (tt0) cc_final: 0.7654 (tp30) REVERT: M 8 LYS cc_start: 0.6426 (OUTLIER) cc_final: 0.6104 (tmtt) REVERT: M 11 ASN cc_start: 0.7589 (t0) cc_final: 0.7311 (t0) REVERT: M 16 GLU cc_start: 0.8651 (pt0) cc_final: 0.8377 (pt0) REVERT: M 27 GLN cc_start: 0.7543 (mm-40) cc_final: 0.7261 (mm-40) REVERT: M 50 LYS cc_start: 0.7699 (tptp) cc_final: 0.7346 (mmmm) REVERT: M 102 LYS cc_start: 0.7264 (tppp) cc_final: 0.6872 (tppt) REVERT: N 15 GLN cc_start: 0.8280 (mm-40) cc_final: 0.7999 (mm-40) REVERT: N 24 ARG cc_start: 0.7711 (ttp80) cc_final: 0.7137 (ttp80) REVERT: N 77 LYS cc_start: 0.6174 (mttt) cc_final: 0.5838 (mtpp) REVERT: N 109 ARG cc_start: 0.7692 (tpp80) cc_final: 0.7446 (tpt-90) REVERT: N 124 ASP cc_start: 0.8527 (t70) cc_final: 0.8231 (t70) REVERT: N 192 LYS cc_start: 0.8264 (tttm) cc_final: 0.7904 (ttmt) REVERT: O 49 ARG cc_start: 0.8078 (mtp85) cc_final: 0.7792 (mtp-110) REVERT: O 84 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8928 (tt) REVERT: O 116 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8410 (tptt) REVERT: O 117 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.8038 (mtm-85) REVERT: O 129 LEU cc_start: 0.8852 (OUTLIER) cc_final: 0.8417 (mp) REVERT: O 134 LYS cc_start: 0.7644 (mtpp) cc_final: 0.7303 (mmtm) REVERT: P 64 ASN cc_start: 0.9089 (p0) cc_final: 0.8731 (p0) REVERT: P 112 LEU cc_start: 0.7692 (OUTLIER) cc_final: 0.7106 (mp) REVERT: P 131 ARG cc_start: 0.7642 (mmm-85) cc_final: 0.6872 (mmt-90) REVERT: P 140 GLU cc_start: 0.8852 (mt-10) cc_final: 0.8619 (mt-10) REVERT: P 152 GLU cc_start: 0.8515 (mt-10) cc_final: 0.8273 (mt-10) REVERT: P 153 LYS cc_start: 0.7971 (tptt) cc_final: 0.7564 (tptt) REVERT: P 175 ARG cc_start: 0.7543 (ttp-170) cc_final: 0.7287 (ttp-170) REVERT: Q 50 LYS cc_start: 0.7713 (mmtp) cc_final: 0.7118 (tttm) REVERT: Q 90 ASP cc_start: 0.8032 (t0) cc_final: 0.7440 (t0) REVERT: Q 120 GLU cc_start: 0.7542 (OUTLIER) cc_final: 0.7232 (pm20) REVERT: Q 135 GLN cc_start: 0.7621 (pm20) cc_final: 0.7314 (pm20) REVERT: R 10 LEU cc_start: 0.7799 (OUTLIER) cc_final: 0.7481 (mp) REVERT: R 19 LYS cc_start: 0.8053 (mtpt) cc_final: 0.7743 (mttm) REVERT: R 25 ASP cc_start: 0.7332 (OUTLIER) cc_final: 0.7131 (p0) REVERT: R 42 ARG cc_start: 0.7968 (OUTLIER) cc_final: 0.7355 (mtt90) REVERT: R 114 LYS cc_start: 0.7196 (mmtt) cc_final: 0.6988 (mtpp) REVERT: S 39 SER cc_start: 0.7656 (t) cc_final: 0.7209 (p) REVERT: S 44 PHE cc_start: 0.6638 (m-80) cc_final: 0.6150 (m-10) REVERT: S 47 LYS cc_start: 0.6831 (mttp) cc_final: 0.6417 (ttpt) REVERT: S 57 GLU cc_start: 0.9179 (OUTLIER) cc_final: 0.8777 (pt0) REVERT: S 60 SER cc_start: 0.8550 (t) cc_final: 0.8332 (t) REVERT: S 104 GLU cc_start: 0.7160 (tp30) cc_final: 0.6920 (mt-10) REVERT: S 119 ARG cc_start: 0.6165 (OUTLIER) cc_final: 0.5892 (mtp-110) REVERT: S 149 LYS cc_start: 0.7935 (mttt) cc_final: 0.7649 (mtmm) REVERT: S 169 SER cc_start: 0.8248 (t) cc_final: 0.8023 (p) REVERT: S 172 TYR cc_start: 0.6179 (t80) cc_final: 0.5919 (t80) REVERT: T 64 VAL cc_start: 0.7923 (t) cc_final: 0.7521 (p) REVERT: T 88 ARG cc_start: 0.6163 (ptt180) cc_final: 0.5925 (mtt180) REVERT: T 131 GLN cc_start: 0.8061 (tp40) cc_final: 0.7803 (pt0) REVERT: T 136 ARG cc_start: 0.7375 (ptt90) cc_final: 0.7019 (ptt90) REVERT: U 13 LYS cc_start: 0.7361 (mtpt) cc_final: 0.6640 (ptpt) REVERT: U 35 LYS cc_start: 0.7484 (tptt) cc_final: 0.7223 (ttpt) REVERT: U 49 ASN cc_start: 0.7610 (t0) cc_final: 0.7349 (t0) REVERT: U 67 SER cc_start: 0.7758 (t) cc_final: 0.7372 (t) REVERT: U 76 LEU cc_start: 0.8034 (tp) cc_final: 0.7825 (tp) REVERT: U 102 GLU cc_start: 0.7350 (mt-10) cc_final: 0.6927 (mt-10) REVERT: V 10 LYS cc_start: 0.7777 (ttpt) cc_final: 0.7316 (tptm) REVERT: V 14 SER cc_start: 0.8997 (m) cc_final: 0.8672 (t) REVERT: V 44 SER cc_start: 0.8999 (m) cc_final: 0.8759 (p) REVERT: V 74 MET cc_start: 0.8832 (ptp) cc_final: 0.8483 (ptp) REVERT: V 106 LYS cc_start: 0.8424 (mttm) cc_final: 0.7967 (mtpt) REVERT: W 29 GLU cc_start: 0.7454 (mt-10) cc_final: 0.6946 (mt-10) REVERT: W 57 ARG cc_start: 0.6113 (OUTLIER) cc_final: 0.5855 (mtm-85) REVERT: W 90 TYR cc_start: 0.5335 (p90) cc_final: 0.4633 (p90) REVERT: W 94 LYS cc_start: 0.6951 (ttpp) cc_final: 0.6607 (mmtm) REVERT: W 136 THR cc_start: 0.6801 (p) cc_final: 0.6464 (t) REVERT: W 158 ILE cc_start: 0.7563 (mm) cc_final: 0.7033 (tp) REVERT: W 162 GLU cc_start: 0.7628 (tm-30) cc_final: 0.7133 (tt0) REVERT: W 165 MET cc_start: 0.7867 (mtm) cc_final: 0.7637 (mtp) REVERT: W 166 ARG cc_start: 0.7053 (OUTLIER) cc_final: 0.6660 (mtm110) REVERT: W 167 ASN cc_start: 0.7821 (m-40) cc_final: 0.7439 (m-40) REVERT: W 183 ASP cc_start: 0.7023 (p0) cc_final: 0.6813 (p0) REVERT: W 187 LEU cc_start: 0.6489 (OUTLIER) cc_final: 0.6206 (tt) REVERT: W 205 GLN cc_start: 0.8472 (tp40) cc_final: 0.8140 (tp40) REVERT: X 85 GLN cc_start: 0.8405 (tt0) cc_final: 0.8058 (tt0) REVERT: X 101 GLU cc_start: 0.7285 (tt0) cc_final: 0.6896 (tt0) REVERT: Y 26 GLN cc_start: 0.8384 (mm-40) cc_final: 0.8045 (mp10) REVERT: Y 46 LYS cc_start: 0.8069 (tttt) cc_final: 0.7744 (ttmt) REVERT: Y 55 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7154 (mp0) REVERT: Y 59 VAL cc_start: 0.8332 (OUTLIER) cc_final: 0.7974 (p) REVERT: Y 69 LYS cc_start: 0.7711 (tttp) cc_final: 0.7091 (tttm) REVERT: Y 76 LEU cc_start: 0.8617 (OUTLIER) cc_final: 0.8387 (tp) REVERT: Z 15 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.7673 (mtt180) REVERT: Z 56 LYS cc_start: 0.7595 (mttp) cc_final: 0.7201 (mmmt) REVERT: Z 106 GLN cc_start: 0.8472 (OUTLIER) cc_final: 0.8252 (tt0) REVERT: Z 123 GLN cc_start: 0.7678 (mm-40) cc_final: 0.7285 (mp10) REVERT: Z 128 GLN cc_start: 0.7422 (tt0) cc_final: 0.6752 (tm-30) REVERT: a 63 LYS cc_start: 0.4477 (tptm) cc_final: 0.4166 (tptm) REVERT: a 77 LYS cc_start: 0.8076 (mmtp) cc_final: 0.7370 (mtpp) REVERT: a 87 ARG cc_start: 0.7201 (ttm170) cc_final: 0.6925 (ttm170) REVERT: a 115 LYS cc_start: 0.7371 (OUTLIER) cc_final: 0.6972 (tttt) REVERT: a 120 ASN cc_start: 0.8267 (OUTLIER) cc_final: 0.7815 (t0) REVERT: a 135 GLU cc_start: 0.7882 (tm-30) cc_final: 0.7545 (tm-30) REVERT: a 139 ARG cc_start: 0.6421 (mmm-85) cc_final: 0.6054 (mmm-85) REVERT: b 1 MET cc_start: 0.3560 (OUTLIER) cc_final: 0.2963 (pp-130) REVERT: b 47 MET cc_start: 0.8701 (mtt) cc_final: 0.8235 (mtp) REVERT: b 55 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7344 (mt-10) REVERT: b 87 GLU cc_start: 0.7832 (tp30) cc_final: 0.7627 (tp30) REVERT: b 120 GLN cc_start: 0.8014 (OUTLIER) cc_final: 0.6887 (mp-120) REVERT: b 142 LYS cc_start: 0.8192 (OUTLIER) cc_final: 0.7784 (mtpp) REVERT: b 144 ARG cc_start: 0.7108 (ttp-110) cc_final: 0.6498 (ttt-90) REVERT: b 164 ASP cc_start: 0.7020 (t0) cc_final: 0.6449 (t0) REVERT: b 180 LYS cc_start: 0.7561 (OUTLIER) cc_final: 0.7241 (pttm) REVERT: b 185 ARG cc_start: 0.7510 (ttt90) cc_final: 0.6349 (ttp-110) REVERT: b 191 ASP cc_start: 0.7225 (m-30) cc_final: 0.6729 (t0) REVERT: b 193 ASP cc_start: 0.8136 (m-30) cc_final: 0.7459 (t0) REVERT: b 202 LYS cc_start: 0.8280 (mtmm) cc_final: 0.7978 (mtpt) REVERT: b 212 LYS cc_start: 0.6876 (tppt) cc_final: 0.6596 (ttmm) REVERT: b 230 GLU cc_start: 0.8647 (tm-30) cc_final: 0.8371 (tm-30) REVERT: b 232 MET cc_start: 0.6526 (mtp) cc_final: 0.6197 (mtp) REVERT: b 254 MET cc_start: 0.8367 (mtp) cc_final: 0.7997 (mtt) REVERT: b 310 LYS cc_start: 0.7649 (mtpp) cc_final: 0.7230 (mtmt) REVERT: b 316 GLU cc_start: 0.6812 (tm-30) cc_final: 0.5937 (tm-30) REVERT: b 334 LYS cc_start: 0.6934 (mttp) cc_final: 0.6547 (mmtm) REVERT: b 375 THR cc_start: 0.8341 (p) cc_final: 0.8024 (t) REVERT: b 383 LYS cc_start: 0.7738 (mttt) cc_final: 0.7513 (mtmt) REVERT: b 403 GLU cc_start: 0.7856 (tt0) cc_final: 0.7498 (tm-30) REVERT: b 452 LYS cc_start: 0.7235 (ttmt) cc_final: 0.6709 (tttt) REVERT: b 506 GLU cc_start: 0.7294 (tm-30) cc_final: 0.6720 (mt-10) REVERT: b 554 ARG cc_start: 0.7632 (mtp-110) cc_final: 0.7217 (mtt180) REVERT: b 558 TYR cc_start: 0.7530 (p90) cc_final: 0.6040 (m-10) REVERT: b 564 ASP cc_start: 0.6867 (m-30) cc_final: 0.6560 (m-30) REVERT: b 585 GLN cc_start: 0.7421 (OUTLIER) cc_final: 0.6656 (tt0) REVERT: b 587 ASP cc_start: 0.8070 (OUTLIER) cc_final: 0.7643 (p0) REVERT: b 610 ARG cc_start: 0.6633 (OUTLIER) cc_final: 0.6007 (mtm110) REVERT: c 35 ARG cc_start: 0.7432 (mtm-85) cc_final: 0.6948 (mtp180) REVERT: c 36 GLN cc_start: 0.7736 (mt0) cc_final: 0.7508 (mt0) REVERT: c 38 LYS cc_start: 0.7964 (mttm) cc_final: 0.7713 (mttm) REVERT: c 66 LYS cc_start: 0.7554 (mppt) cc_final: 0.6960 (tttt) REVERT: c 69 TYR cc_start: 0.8328 (m-80) cc_final: 0.8102 (m-80) REVERT: d 27 LYS cc_start: 0.7922 (mttt) cc_final: 0.7573 (mtpp) REVERT: d 35 GLU cc_start: 0.8076 (OUTLIER) cc_final: 0.7807 (tt0) REVERT: d 38 LYS cc_start: 0.7622 (tttt) cc_final: 0.7293 (mttp) REVERT: d 78 LYS cc_start: 0.6934 (mttt) cc_final: 0.6703 (mttt) REVERT: e 27 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.8468 (ptt180) REVERT: e 87 MET cc_start: 0.7941 (mpm) cc_final: 0.7509 (mpp) REVERT: e 123 LYS cc_start: 0.7451 (mttt) cc_final: 0.6624 (ptmt) REVERT: f 10 LYS cc_start: 0.8278 (OUTLIER) cc_final: 0.7929 (ptpt) REVERT: f 21 ARG cc_start: 0.8106 (mtt90) cc_final: 0.7844 (mmm-85) REVERT: f 33 GLU cc_start: 0.7858 (mt-10) cc_final: 0.7357 (mm-30) REVERT: f 60 ARG cc_start: 0.8387 (OUTLIER) cc_final: 0.8140 (mmt90) REVERT: f 62 SER cc_start: 0.6531 (t) cc_final: 0.6189 (p) REVERT: f 67 MET cc_start: 0.8774 (mtt) cc_final: 0.8518 (mtp) REVERT: f 92 LYS cc_start: 0.7752 (ttmt) cc_final: 0.6918 (ptmt) REVERT: f 105 SER cc_start: 0.8280 (t) cc_final: 0.8045 (t) REVERT: g 21 LYS cc_start: 0.7224 (ttmt) cc_final: 0.6710 (tttp) REVERT: g 24 LYS cc_start: 0.7834 (tptp) cc_final: 0.7217 (ttmt) REVERT: g 96 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7753 (mm-30) REVERT: g 98 GLN cc_start: 0.7801 (OUTLIER) cc_final: 0.7373 (tt0) REVERT: h 8 GLU cc_start: 0.8330 (mt-10) cc_final: 0.7869 (pt0) REVERT: h 9 LEU cc_start: 0.8547 (mt) cc_final: 0.8323 (mp) REVERT: h 60 GLU cc_start: 0.8197 (tt0) cc_final: 0.7910 (tt0) REVERT: h 89 ARG cc_start: 0.8396 (OUTLIER) cc_final: 0.7784 (mtm180) REVERT: h 102 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.6923 (tp30) REVERT: h 107 LYS cc_start: 0.7638 (tppp) cc_final: 0.6982 (tmtt) REVERT: i 12 ASN cc_start: 0.7521 (m-40) cc_final: 0.7072 (m-40) REVERT: i 16 LYS cc_start: 0.8250 (tttm) cc_final: 0.7738 (ttpt) REVERT: i 28 TYR cc_start: 0.6930 (OUTLIER) cc_final: 0.6466 (m-10) REVERT: i 51 SER cc_start: 0.7353 (OUTLIER) cc_final: 0.7083 (p) REVERT: i 66 GLU cc_start: 0.6823 (pp20) cc_final: 0.6468 (pp20) REVERT: i 76 ARG cc_start: 0.7297 (OUTLIER) cc_final: 0.6562 (mmt180) REVERT: i 89 GLU cc_start: 0.7913 (tt0) cc_final: 0.7528 (tp30) REVERT: j 5 THR cc_start: 0.8696 (OUTLIER) cc_final: 0.8377 (m) REVERT: j 14 LYS cc_start: 0.8533 (mttp) cc_final: 0.8134 (mtpt) REVERT: j 17 THR cc_start: 0.8579 (OUTLIER) cc_final: 0.8318 (p) REVERT: j 20 ASN cc_start: 0.8821 (m-40) cc_final: 0.8507 (m-40) REVERT: k 39 ARG cc_start: 0.6728 (ttt-90) cc_final: 0.6249 (tpp80) REVERT: k 74 LYS cc_start: 0.6928 (mttm) cc_final: 0.6659 (tttp) REVERT: l 21 ARG cc_start: 0.8910 (OUTLIER) cc_final: 0.7647 (ppp-140) REVERT: l 46 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.7016 (mtt180) REVERT: m 27 GLU cc_start: 0.7922 (tt0) cc_final: 0.6972 (tp30) REVERT: m 36 VAL cc_start: 0.7506 (t) cc_final: 0.7224 (m) REVERT: m 46 LYS cc_start: 0.7083 (mmtp) cc_final: 0.6735 (mttt) REVERT: m 47 GLU cc_start: 0.8058 (pt0) cc_final: 0.7423 (pm20) REVERT: m 57 ARG cc_start: 0.5929 (ttt180) cc_final: 0.5538 (ttt180) REVERT: m 75 ARG cc_start: 0.7514 (mtt180) cc_final: 0.6821 (mtt90) REVERT: m 148 LYS cc_start: 0.7726 (OUTLIER) cc_final: 0.7235 (tptt) REVERT: m 152 LEU cc_start: 0.7001 (OUTLIER) cc_final: 0.6259 (mt) REVERT: m 162 LYS cc_start: 0.7811 (ttmm) cc_final: 0.7279 (tptp) REVERT: m 170 LYS cc_start: 0.7958 (mtpt) cc_final: 0.7550 (mttp) REVERT: m 173 GLU cc_start: 0.7756 (mm-30) cc_final: 0.7089 (tm-30) REVERT: m 199 LYS cc_start: 0.6862 (OUTLIER) cc_final: 0.6424 (ttpp) REVERT: m 238 ARG cc_start: 0.6415 (ttp-170) cc_final: 0.6026 (mtp180) REVERT: m 247 LYS cc_start: 0.7454 (mttm) cc_final: 0.7210 (tptp) REVERT: m 263 ASP cc_start: 0.8357 (OUTLIER) cc_final: 0.7008 (m-30) REVERT: m 308 GLN cc_start: 0.6825 (tt0) cc_final: 0.6514 (tp40) REVERT: m 337 LYS cc_start: 0.8257 (ttpt) cc_final: 0.7465 (tptt) REVERT: m 342 GLN cc_start: 0.8639 (mm-40) cc_final: 0.7022 (pt0) REVERT: m 349 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.6039 (tm-30) REVERT: m 350 THR cc_start: 0.8546 (t) cc_final: 0.8338 (p) REVERT: m 359 MET cc_start: 0.7020 (OUTLIER) cc_final: 0.6658 (mmt) REVERT: m 366 ASP cc_start: 0.8782 (OUTLIER) cc_final: 0.8528 (p0) REVERT: m 431 LEU cc_start: 0.8349 (tp) cc_final: 0.8002 (tt) REVERT: m 467 LEU cc_start: 0.7980 (mt) cc_final: 0.7707 (mm) REVERT: n 5 LYS cc_start: 0.7390 (mptt) cc_final: 0.7018 (mtpt) REVERT: n 18 ARG cc_start: 0.8295 (OUTLIER) cc_final: 0.6785 (ttt-90) REVERT: n 25 LEU cc_start: 0.7417 (OUTLIER) cc_final: 0.7086 (mt) REVERT: n 49 LYS cc_start: 0.6632 (mttt) cc_final: 0.6377 (mtpt) REVERT: n 130 ARG cc_start: 0.7847 (tmm160) cc_final: 0.7364 (ttm110) REVERT: n 177 ARG cc_start: 0.7670 (mmt-90) cc_final: 0.7197 (mmt-90) REVERT: n 195 GLU cc_start: 0.7468 (mt-10) cc_final: 0.6866 (mt-10) REVERT: n 216 ARG cc_start: 0.6931 (mmt180) cc_final: 0.5528 (mtm180) REVERT: n 230 HIS cc_start: 0.7343 (OUTLIER) cc_final: 0.6261 (t70) REVERT: n 252 LYS cc_start: 0.7353 (mttt) cc_final: 0.7138 (mmmt) REVERT: n 256 ILE cc_start: 0.8159 (OUTLIER) cc_final: 0.7867 (mm) REVERT: n 257 SER cc_start: 0.8152 (t) cc_final: 0.7480 (p) REVERT: n 390 GLU cc_start: 0.7324 (tp30) cc_final: 0.6338 (tt0) REVERT: n 393 MET cc_start: 0.7899 (mmp) cc_final: 0.6540 (tmm) REVERT: n 404 MET cc_start: 0.7738 (mpt) cc_final: 0.7204 (mpp) REVERT: n 428 GLN cc_start: 0.8537 (mt0) cc_final: 0.8329 (mt0) REVERT: n 440 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7710 (mt-10) REVERT: n 445 ASN cc_start: 0.7623 (t0) cc_final: 0.7130 (p0) REVERT: n 451 GLU cc_start: 0.7138 (tt0) cc_final: 0.6850 (mt-10) REVERT: o 119 GLU cc_start: 0.6917 (OUTLIER) cc_final: 0.6147 (tm-30) REVERT: o 163 GLN cc_start: 0.7045 (OUTLIER) cc_final: 0.6735 (mm110) REVERT: p 27 LYS cc_start: 0.7528 (tttm) cc_final: 0.7288 (tttm) REVERT: p 49 ARG cc_start: 0.8041 (OUTLIER) cc_final: 0.7426 (ttt180) REVERT: p 61 LYS cc_start: 0.7557 (mmtt) cc_final: 0.7048 (tttm) REVERT: q 176 LYS cc_start: 0.7874 (tttt) cc_final: 0.7143 (tptt) REVERT: q 216 GLU cc_start: 0.8453 (mt-10) cc_final: 0.8155 (mm-30) REVERT: q 228 ASN cc_start: 0.8103 (t0) cc_final: 0.7119 (t0) REVERT: q 248 ARG cc_start: 0.6739 (mtm180) cc_final: 0.6341 (ptp-170) REVERT: q 257 LYS cc_start: 0.8319 (tttm) cc_final: 0.8103 (ttpt) REVERT: q 259 LYS cc_start: 0.7884 (mmtt) cc_final: 0.7671 (mmtp) REVERT: q 394 LEU cc_start: 0.8299 (tp) cc_final: 0.8051 (tt) REVERT: q 395 GLU cc_start: 0.8461 (pp20) cc_final: 0.7979 (pp20) REVERT: q 436 ARG cc_start: 0.5421 (mpt90) cc_final: 0.4844 (mtp85) REVERT: q 442 LYS cc_start: 0.7508 (mttt) cc_final: 0.6767 (tttt) REVERT: r 5 ASP cc_start: 0.8537 (p0) cc_final: 0.8138 (p0) REVERT: r 21 GLU cc_start: 0.7822 (mt-10) cc_final: 0.7381 (mp0) REVERT: r 22 GLU cc_start: 0.6534 (mt-10) cc_final: 0.6017 (tt0) REVERT: r 31 GLU cc_start: 0.8472 (tp30) cc_final: 0.8169 (tp30) REVERT: r 34 LYS cc_start: 0.7324 (mttt) cc_final: 0.6925 (mmmt) REVERT: r 41 LYS cc_start: 0.6757 (tttt) cc_final: 0.6470 (mtpp) REVERT: r 53 LYS cc_start: 0.7348 (mttt) cc_final: 0.6991 (mttm) REVERT: r 57 GLU cc_start: 0.7359 (mp0) cc_final: 0.6663 (mp0) REVERT: r 69 GLU cc_start: 0.7745 (mt-10) cc_final: 0.7433 (tm-30) REVERT: r 95 GLU cc_start: 0.7532 (mt-10) cc_final: 0.7281 (pm20) REVERT: r 141 LYS cc_start: 0.7920 (mttp) cc_final: 0.7122 (mmtm) REVERT: r 168 MET cc_start: 0.8368 (mmt) cc_final: 0.8042 (mmt) REVERT: r 169 GLU cc_start: 0.8873 (tt0) cc_final: 0.8246 (tt0) REVERT: r 211 GLN cc_start: 0.8200 (tt0) cc_final: 0.7923 (mt0) REVERT: r 222 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7537 (tm-30) REVERT: r 252 ASP cc_start: 0.8250 (p0) cc_final: 0.7881 (p0) REVERT: s 4 ARG cc_start: 0.7665 (mtt180) cc_final: 0.6670 (mtt90) REVERT: s 20 LYS cc_start: 0.7046 (mmtt) cc_final: 0.6789 (mmtt) REVERT: s 33 MET cc_start: 0.6721 (OUTLIER) cc_final: 0.5673 (tmm) REVERT: s 46 LYS cc_start: 0.6066 (tttt) cc_final: 0.5192 (ttpp) REVERT: t 41 ARG cc_start: 0.6528 (mtt180) cc_final: 0.5927 (mtm-85) REVERT: t 146 ARG cc_start: 0.7066 (OUTLIER) cc_final: 0.6761 (tpt-90) REVERT: t 167 ARG cc_start: 0.7912 (mtm-85) cc_final: 0.7666 (mtm180) REVERT: t 214 ILE cc_start: 0.7840 (mm) cc_final: 0.7596 (mm) REVERT: t 216 TYR cc_start: 0.5085 (OUTLIER) cc_final: 0.4427 (t80) REVERT: t 272 LYS cc_start: 0.7802 (mttt) cc_final: 0.6944 (tttp) REVERT: u 10 SER cc_start: 0.8041 (m) cc_final: 0.7622 (t) REVERT: u 27 LYS cc_start: 0.7533 (OUTLIER) cc_final: 0.6871 (ptpp) REVERT: u 93 MET cc_start: 0.8413 (mtm) cc_final: 0.8135 (mtp) REVERT: u 117 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7260 (tt0) REVERT: u 118 LYS cc_start: 0.7364 (mtmt) cc_final: 0.6890 (tptt) REVERT: u 143 ARG cc_start: 0.6298 (ttt180) cc_final: 0.5787 (ttp-170) REVERT: u 147 LYS cc_start: 0.6639 (mtpt) cc_final: 0.6265 (mmtm) REVERT: v 26 ASN cc_start: 0.7291 (m110) cc_final: 0.6332 (p0) REVERT: v 46 MET cc_start: 0.4157 (ttp) cc_final: 0.3757 (tmm) REVERT: v 60 PHE cc_start: 0.2403 (OUTLIER) cc_final: 0.0782 (m-80) REVERT: v 63 LYS cc_start: 0.5983 (OUTLIER) cc_final: 0.4885 (tppt) REVERT: v 70 GLU cc_start: 0.6282 (mt-10) cc_final: 0.5918 (pt0) REVERT: v 81 LYS cc_start: 0.7139 (mmtm) cc_final: 0.6186 (mtpt) REVERT: v 98 ASN cc_start: 0.6857 (m-40) cc_final: 0.6575 (m-40) REVERT: v 100 MET cc_start: 0.6345 (mtt) cc_final: 0.5769 (mmm) REVERT: v 115 GLU cc_start: 0.5910 (mt-10) cc_final: 0.4899 (mm-30) REVERT: v 123 LYS cc_start: 0.6955 (mmtt) cc_final: 0.6620 (tptp) REVERT: v 129 LYS cc_start: 0.7473 (tttt) cc_final: 0.6799 (tppt) REVERT: v 168 GLU cc_start: 0.6756 (mm-30) cc_final: 0.6375 (mp0) REVERT: v 207 LYS cc_start: 0.6438 (OUTLIER) cc_final: 0.6111 (tptp) REVERT: v 222 GLU cc_start: 0.6889 (mt-10) cc_final: 0.6075 (pt0) REVERT: w 14 GLU cc_start: 0.7885 (pt0) cc_final: 0.7191 (tp30) REVERT: w 15 LYS cc_start: 0.6815 (mttm) cc_final: 0.6594 (mmtt) REVERT: w 59 GLN cc_start: 0.6893 (tm-30) cc_final: 0.6517 (tm-30) REVERT: w 72 THR cc_start: 0.8142 (p) cc_final: 0.7664 (m) REVERT: w 74 THR cc_start: 0.7773 (p) cc_final: 0.7418 (t) REVERT: w 111 MET cc_start: 0.7330 (mpt) cc_final: 0.6776 (mmm) REVERT: w 128 ARG cc_start: 0.5865 (ttt-90) cc_final: 0.5312 (ttt-90) REVERT: w 132 MET cc_start: 0.8240 (mtm) cc_final: 0.7995 (mmm) REVERT: w 133 ILE cc_start: 0.8655 (tt) cc_final: 0.8357 (tp) REVERT: w 140 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7720 (mp0) REVERT: w 144 LYS cc_start: 0.8305 (tptp) cc_final: 0.7774 (ttmt) REVERT: w 151 ASN cc_start: 0.7963 (m-40) cc_final: 0.7530 (m-40) REVERT: w 181 ARG cc_start: 0.7035 (mtt180) cc_final: 0.6255 (mtm110) REVERT: w 184 ARG cc_start: 0.6589 (ttm110) cc_final: 0.5985 (ttm170) REVERT: w 200 LYS cc_start: 0.7518 (mttt) cc_final: 0.7314 (mtpp) REVERT: x 11 LYS cc_start: 0.7969 (mttt) cc_final: 0.7370 (ptmt) REVERT: x 116 GLN cc_start: 0.3917 (OUTLIER) cc_final: 0.3712 (pt0) REVERT: x 159 MET cc_start: 0.7122 (tmm) cc_final: 0.6707 (tmm) REVERT: x 165 ASP cc_start: 0.7443 (t70) cc_final: 0.7184 (t0) REVERT: x 176 GLN cc_start: 0.6731 (mp10) cc_final: 0.6503 (mp10) REVERT: x 180 HIS cc_start: 0.6237 (m90) cc_final: 0.6014 (m-70) REVERT: x 208 ASN cc_start: 0.8164 (m-40) cc_final: 0.7646 (m-40) REVERT: x 272 TYR cc_start: 0.5913 (OUTLIER) cc_final: 0.5102 (p90) REVERT: x 282 SER cc_start: 0.7071 (t) cc_final: 0.6692 (p) REVERT: x 299 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.7299 (ptp-110) REVERT: x 323 VAL cc_start: 0.8372 (t) cc_final: 0.7856 (p) REVERT: x 358 GLU cc_start: 0.7808 (tt0) cc_final: 0.7142 (tp30) REVERT: x 398 MET cc_start: 0.8368 (mtt) cc_final: 0.8095 (mtm) REVERT: x 465 ASP cc_start: 0.7071 (p0) cc_final: 0.6810 (p0) REVERT: y 1 MET cc_start: 0.4829 (mmt) cc_final: 0.4254 (mmt) REVERT: y 67 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7723 (ptt180) REVERT: y 78 ASP cc_start: 0.8047 (m-30) cc_final: 0.7489 (m-30) REVERT: y 123 ARG cc_start: 0.6304 (ttt-90) cc_final: 0.5626 (tpp-160) REVERT: y 139 ARG cc_start: 0.8430 (OUTLIER) cc_final: 0.7697 (mmm160) REVERT: y 173 LEU cc_start: 0.6797 (OUTLIER) cc_final: 0.6569 (tt) REVERT: y 209 ASP cc_start: 0.8492 (OUTLIER) cc_final: 0.7873 (m-30) REVERT: y 223 ARG cc_start: 0.7930 (mtm110) cc_final: 0.7561 (ttm-80) REVERT: y 238 ASP cc_start: 0.7235 (m-30) cc_final: 0.6564 (p0) REVERT: 4 71 PHE cc_start: 0.7675 (t80) cc_final: 0.7435 (t80) REVERT: 4 83 LYS cc_start: 0.5659 (mmtt) cc_final: 0.5048 (mttt) REVERT: 4 121 LYS cc_start: 0.5719 (OUTLIER) cc_final: 0.5300 (mtmt) REVERT: 4 152 SER cc_start: 0.8092 (t) cc_final: 0.7585 (p) REVERT: 4 158 MET cc_start: 0.5197 (ptm) cc_final: 0.4891 (ptm) REVERT: 4 176 LEU cc_start: 0.7193 (tp) cc_final: 0.6852 (tt) REVERT: 4 221 GLN cc_start: 0.6608 (mt0) cc_final: 0.6102 (tm-30) REVERT: 4 248 ARG cc_start: 0.7282 (tmt-80) cc_final: 0.6624 (tpm170) REVERT: 4 250 PHE cc_start: 0.7495 (m-80) cc_final: 0.7210 (m-80) REVERT: 4 321 LEU cc_start: 0.7534 (mm) cc_final: 0.7258 (mm) REVERT: 4 323 MET cc_start: 0.7929 (mmm) cc_final: 0.5934 (tpp) REVERT: 4 331 LYS cc_start: 0.7726 (pttt) cc_final: 0.7120 (mmtp) REVERT: 4 347 SER cc_start: 0.7399 (m) cc_final: 0.7003 (t) REVERT: 4 363 ASP cc_start: 0.7574 (t0) cc_final: 0.6929 (t0) REVERT: 4 384 LYS cc_start: 0.7671 (mttm) cc_final: 0.7122 (mmmt) REVERT: 4 388 TYR cc_start: 0.8172 (m-80) cc_final: 0.7781 (m-80) REVERT: 4 408 GLU cc_start: 0.6080 (OUTLIER) cc_final: 0.5368 (tp30) REVERT: 4 435 SER cc_start: 0.7802 (t) cc_final: 0.7160 (p) REVERT: 4 441 ARG cc_start: 0.6971 (mmt180) cc_final: 0.6351 (mmm160) REVERT: 4 447 HIS cc_start: 0.6902 (m170) cc_final: 0.6607 (m170) REVERT: 4 523 LEU cc_start: 0.7010 (tp) cc_final: 0.6759 (mm) REVERT: 4 543 LEU cc_start: 0.5434 (OUTLIER) cc_final: 0.5154 (mm) REVERT: 5 65 LYS cc_start: 0.6756 (ttpt) cc_final: 0.6344 (ptpt) REVERT: 5 108 ARG cc_start: 0.5238 (tpm170) cc_final: 0.5022 (tpp-160) outliers start: 745 outliers final: 465 residues processed: 2435 average time/residue: 1.4653 time to fit residues: 6108.3552 Evaluate side-chains 2334 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 560 poor density : 1774 time to evaluate : 8.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 46 LYS Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 117 GLU Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 36 ASP Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 97 ARG Chi-restraints excluded: chain B residue 115 LYS Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 173 GLN Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 251 CYS Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 375 GLU Chi-restraints excluded: chain B residue 377 HIS Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 37 THR Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 179 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 220 ARG Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 61 ILE Chi-restraints excluded: chain D residue 117 GLU Chi-restraints excluded: chain D residue 135 VAL Chi-restraints excluded: chain D residue 142 PHE Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 222 LEU Chi-restraints excluded: chain D residue 256 THR Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain F residue 30 ARG Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 88 ARG Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain G residue 30 THR Chi-restraints excluded: chain G residue 57 ARG Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 134 TYR Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain G residue 213 LYS Chi-restraints excluded: chain G residue 218 ILE Chi-restraints excluded: chain G residue 246 MET Chi-restraints excluded: chain G residue 251 LYS Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 62 ARG Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain I residue 19 ASP Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 54 CYS Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 116 LYS Chi-restraints excluded: chain J residue 7 ASN Chi-restraints excluded: chain J residue 52 TYR Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 150 ASN Chi-restraints excluded: chain K residue 44 LEU Chi-restraints excluded: chain K residue 139 ASP Chi-restraints excluded: chain K residue 149 ILE Chi-restraints excluded: chain K residue 152 ASP Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 221 THR Chi-restraints excluded: chain K residue 223 THR Chi-restraints excluded: chain K residue 237 LYS Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain K residue 276 ILE Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 77 LEU Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain L residue 136 GLU Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 12 TRP Chi-restraints excluded: chain M residue 37 GLU Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 80 THR Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 117 ARG Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 143 THR Chi-restraints excluded: chain O residue 148 LYS Chi-restraints excluded: chain O residue 164 SER Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 169 THR Chi-restraints excluded: chain Q residue 20 LYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 123 THR Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 42 ARG Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 76 SER Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 98 SER Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 145 THR Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 151 LEU Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain U residue 99 LYS Chi-restraints excluded: chain U residue 111 THR Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 57 ARG Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 91 GLN Chi-restraints excluded: chain W residue 106 ASP Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 160 SER Chi-restraints excluded: chain W residue 166 ARG Chi-restraints excluded: chain W residue 175 ILE Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain W residue 190 THR Chi-restraints excluded: chain W residue 233 ILE Chi-restraints excluded: chain X residue 29 SER Chi-restraints excluded: chain X residue 36 LYS Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 38 LEU Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 68 THR Chi-restraints excluded: chain X residue 76 VAL Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 4 GLN Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 59 VAL Chi-restraints excluded: chain Y residue 62 SER Chi-restraints excluded: chain Y residue 70 ILE Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 55 LYS Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 95 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 106 GLN Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 91 LEU Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 32 VAL Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 258 GLU Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 299 ASP Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 317 ILE Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 344 ILE Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 374 ARG Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 489 ILE Chi-restraints excluded: chain b residue 525 THR Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 610 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 71 GLN Chi-restraints excluded: chain c residue 75 ASN Chi-restraints excluded: chain c residue 76 GLU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain d residue 6 ASP Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 31 ARG Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain e residue 19 ARG Chi-restraints excluded: chain e residue 27 ARG Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 10 LYS Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 60 ARG Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain h residue 64 GLU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 28 TYR Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 72 VAL Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain l residue 6 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 46 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 113 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 152 LEU Chi-restraints excluded: chain m residue 195 THR Chi-restraints excluded: chain m residue 199 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 220 ASP Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 239 CYS Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 260 ASN Chi-restraints excluded: chain m residue 262 CYS Chi-restraints excluded: chain m residue 263 ASP Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 315 GLN Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 359 MET Chi-restraints excluded: chain m residue 366 ASP Chi-restraints excluded: chain m residue 385 ARG Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 426 GLU Chi-restraints excluded: chain m residue 450 SER Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain n residue 18 ARG Chi-restraints excluded: chain n residue 19 SER Chi-restraints excluded: chain n residue 25 LEU Chi-restraints excluded: chain n residue 50 LYS Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 104 ARG Chi-restraints excluded: chain n residue 120 GLU Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 138 MET Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 256 ILE Chi-restraints excluded: chain n residue 363 PHE Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain n residue 457 LEU Chi-restraints excluded: chain o residue 108 SER Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 156 LEU Chi-restraints excluded: chain o residue 163 GLN Chi-restraints excluded: chain o residue 166 VAL Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain o residue 220 TRP Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 49 ARG Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain p residue 89 MET Chi-restraints excluded: chain q residue 198 SER Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 238 ILE Chi-restraints excluded: chain q residue 405 SER Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain r residue 52 LYS Chi-restraints excluded: chain r residue 92 LEU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 164 ARG Chi-restraints excluded: chain r residue 166 VAL Chi-restraints excluded: chain r residue 206 SER Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 222 GLU Chi-restraints excluded: chain r residue 227 GLU Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain s residue 33 MET Chi-restraints excluded: chain s residue 64 ILE Chi-restraints excluded: chain t residue 36 LEU Chi-restraints excluded: chain t residue 45 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 146 ARG Chi-restraints excluded: chain t residue 164 SER Chi-restraints excluded: chain t residue 173 THR Chi-restraints excluded: chain t residue 206 SER Chi-restraints excluded: chain t residue 216 TYR Chi-restraints excluded: chain t residue 238 GLN Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 282 SER Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain u residue 110 ASN Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 63 LYS Chi-restraints excluded: chain v residue 64 ASN Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 83 ASP Chi-restraints excluded: chain v residue 91 THR Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 186 ILE Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain v residue 285 LEU Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 20 ARG Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 116 GLN Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 134 ARG Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 193 SER Chi-restraints excluded: chain x residue 233 THR Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 299 ARG Chi-restraints excluded: chain x residue 321 HIS Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 340 ASP Chi-restraints excluded: chain x residue 382 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 408 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 460 VAL Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 491 THR Chi-restraints excluded: chain x residue 497 ASP Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 90 ASP Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 139 ARG Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 169 ASP Chi-restraints excluded: chain y residue 173 LEU Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 209 ASP Chi-restraints excluded: chain z residue 5 LEU Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain 4 residue 33 GLN Chi-restraints excluded: chain 4 residue 36 GLN Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 121 LYS Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 132 THR Chi-restraints excluded: chain 4 residue 159 VAL Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 218 ILE Chi-restraints excluded: chain 4 residue 225 THR Chi-restraints excluded: chain 4 residue 227 VAL Chi-restraints excluded: chain 4 residue 310 VAL Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 408 GLU Chi-restraints excluded: chain 4 residue 411 SER Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 475 LEU Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 507 ILE Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 543 LEU Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 46 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 1225 optimal weight: 10.0000 chunk 932 optimal weight: 9.9990 chunk 643 optimal weight: 4.9990 chunk 137 optimal weight: 9.9990 chunk 591 optimal weight: 7.9990 chunk 832 optimal weight: 0.9980 chunk 1244 optimal weight: 8.9990 chunk 1317 optimal weight: 10.0000 chunk 650 optimal weight: 20.0000 chunk 1179 optimal weight: 20.0000 chunk 355 optimal weight: 6.9990 overall best weight: 5.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 47 GLN D 32 GLN D 244 HIS F 80 GLN F 146 GLN ** F 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 244 ASN G 33 ASN G 155 ASN G 191 ASN ** H 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 157 ASN I 73 HIS J 43 GLN J 101 ASN K 212 HIS K 232 ASN O 50 ASN P 120 ASN ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 122 HIS S 138 GLN T 103 GLN ** U 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 199 GLN ** Z 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 304 GLN f 77 ASN g 33 GLN j 48 ASN m 91 HIS m 192 ASN m 227 HIS m 260 ASN m 435 GLN n 69 GLN ** n 430 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 113 GLN o 204 HIS ** q 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 10 HIS s 26 HIS ** t 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 291 GLN t 322 ASN v 99 ASN ** v 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 321 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 401 HIS y 83 HIS ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7582 moved from start: 0.3647 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.120 166688 Z= 0.380 Angle : 0.746 16.168 241520 Z= 0.384 Chirality : 0.045 0.319 29759 Planarity : 0.006 0.094 17975 Dihedral : 23.722 179.896 64573 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.92 % Allowed : 6.51 % Favored : 92.57 % Rotamer: Outliers : 8.24 % Allowed : 19.86 % Favored : 71.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.32 % Twisted Proline : 0.24 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.55 (0.08), residues: 10349 helix: 0.22 (0.08), residues: 3799 sheet: -0.90 (0.13), residues: 1413 loop : -2.08 (0.08), residues: 5137 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP w 158 HIS 0.025 0.002 HIS o 204 PHE 0.024 0.002 PHE B 118 TYR 0.025 0.002 TYR G 134 ARG 0.017 0.001 ARG V 87 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2604 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 744 poor density : 1860 time to evaluate : 8.796 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: A 28 LYS cc_start: 0.7766 (mttm) cc_final: 0.7498 (mtmt) REVERT: A 36 GLU cc_start: 0.7191 (OUTLIER) cc_final: 0.6756 (mt-10) REVERT: A 46 LYS cc_start: 0.7791 (OUTLIER) cc_final: 0.6487 (mptt) REVERT: A 51 ASP cc_start: 0.8178 (t70) cc_final: 0.7758 (t70) REVERT: A 72 ARG cc_start: 0.7116 (mtm110) cc_final: 0.6588 (mmp-170) REVERT: A 141 PRO cc_start: 0.7865 (Cg_exo) cc_final: 0.7511 (Cg_endo) REVERT: A 147 ARG cc_start: 0.7845 (ttt180) cc_final: 0.7330 (ttp-110) REVERT: A 181 LYS cc_start: 0.8460 (OUTLIER) cc_final: 0.8121 (pttp) REVERT: A 204 MET cc_start: 0.5195 (mtt) cc_final: 0.4499 (mtt) REVERT: B 71 GLU cc_start: 0.8196 (mt-10) cc_final: 0.7964 (mt-10) REVERT: B 74 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7794 (pm20) REVERT: B 112 ASP cc_start: 0.6932 (t0) cc_final: 0.6453 (t0) REVERT: B 160 VAL cc_start: 0.8825 (t) cc_final: 0.8595 (p) REVERT: B 196 ARG cc_start: 0.7623 (tpm170) cc_final: 0.7151 (ttm-80) REVERT: B 236 LYS cc_start: 0.7885 (ttmt) cc_final: 0.7515 (tttp) REVERT: B 287 LYS cc_start: 0.6540 (mtpp) cc_final: 0.6250 (mtpt) REVERT: B 302 LYS cc_start: 0.8456 (mtpp) cc_final: 0.8101 (mmtm) REVERT: B 377 HIS cc_start: 0.7458 (OUTLIER) cc_final: 0.7178 (t70) REVERT: C 74 ILE cc_start: 0.8389 (mp) cc_final: 0.7973 (tp) REVERT: C 93 MET cc_start: 0.9212 (OUTLIER) cc_final: 0.8648 (ptp) REVERT: C 220 ARG cc_start: 0.8405 (OUTLIER) cc_final: 0.6848 (ptp90) REVERT: C 304 GLN cc_start: 0.7285 (tt0) cc_final: 0.6831 (tp40) REVERT: C 350 LYS cc_start: 0.6593 (mptt) cc_final: 0.6156 (ttmt) REVERT: C 357 GLU cc_start: 0.7325 (mt-10) cc_final: 0.6914 (mm-30) REVERT: D 20 PHE cc_start: 0.6890 (m-80) cc_final: 0.6646 (m-80) REVERT: D 25 GLU cc_start: 0.6040 (tp30) cc_final: 0.5631 (tt0) REVERT: D 117 GLU cc_start: 0.5369 (OUTLIER) cc_final: 0.5023 (mp0) REVERT: D 143 LYS cc_start: 0.8180 (ptpt) cc_final: 0.7706 (tppt) REVERT: D 194 LEU cc_start: 0.6902 (OUTLIER) cc_final: 0.6612 (mp) REVERT: D 208 MET cc_start: 0.6191 (mtp) cc_final: 0.5536 (mtp) REVERT: D 223 PHE cc_start: 0.6975 (m-80) cc_final: 0.6116 (m-80) REVERT: E 48 ARG cc_start: 0.8254 (ptp90) cc_final: 0.8039 (ptt-90) REVERT: E 101 PHE cc_start: 0.6154 (OUTLIER) cc_final: 0.5549 (p90) REVERT: E 104 GLU cc_start: 0.8206 (tt0) cc_final: 0.7588 (tm-30) REVERT: E 175 LYS cc_start: 0.7461 (tttt) cc_final: 0.7028 (tppt) REVERT: F 46 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7513 (mm-30) REVERT: F 53 LYS cc_start: 0.7803 (tttm) cc_final: 0.7290 (ttpt) REVERT: F 68 ASP cc_start: 0.7148 (m-30) cc_final: 0.6886 (m-30) REVERT: F 80 GLN cc_start: 0.7836 (mt0) cc_final: 0.7567 (mt0) REVERT: G 47 SER cc_start: 0.8817 (t) cc_final: 0.8543 (p) REVERT: G 57 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.7508 (ttp-110) REVERT: G 62 LYS cc_start: 0.7426 (ttpt) cc_final: 0.7062 (ttmm) REVERT: G 63 LYS cc_start: 0.8218 (OUTLIER) cc_final: 0.7804 (tptp) REVERT: G 171 LYS cc_start: 0.7785 (tptt) cc_final: 0.7295 (mtmt) REVERT: G 202 GLU cc_start: 0.8356 (OUTLIER) cc_final: 0.7678 (tt0) REVERT: G 207 ASP cc_start: 0.8311 (OUTLIER) cc_final: 0.7799 (t0) REVERT: G 208 GLU cc_start: 0.8183 (tp30) cc_final: 0.7749 (pm20) REVERT: H 8 GLN cc_start: 0.8045 (mm-40) cc_final: 0.7780 (mm-40) REVERT: H 26 LYS cc_start: 0.7866 (ttmt) cc_final: 0.7515 (ttpp) REVERT: H 50 ASN cc_start: 0.8406 (m-40) cc_final: 0.7635 (t0) REVERT: H 93 VAL cc_start: 0.9025 (OUTLIER) cc_final: 0.8657 (m) REVERT: H 102 ASN cc_start: 0.7979 (m-40) cc_final: 0.7314 (p0) REVERT: I 14 ARG cc_start: 0.7490 (ttt-90) cc_final: 0.6836 (ttt90) REVERT: I 39 LEU cc_start: 0.7524 (mt) cc_final: 0.7287 (mm) REVERT: I 60 THR cc_start: 0.6612 (OUTLIER) cc_final: 0.6341 (p) REVERT: I 74 LYS cc_start: 0.7310 (mttt) cc_final: 0.6705 (mtpt) REVERT: I 107 GLU cc_start: 0.6739 (mt-10) cc_final: 0.6277 (mp0) REVERT: I 124 LYS cc_start: 0.6266 (mttt) cc_final: 0.5993 (mtpp) REVERT: J 87 LYS cc_start: 0.5305 (tptt) cc_final: 0.4991 (tppt) REVERT: J 102 PHE cc_start: 0.6832 (p90) cc_final: 0.6509 (p90) REVERT: K 139 ASP cc_start: 0.8015 (m-30) cc_final: 0.7787 (m-30) REVERT: K 141 PHE cc_start: 0.7905 (t80) cc_final: 0.7270 (m-10) REVERT: K 147 GLU cc_start: 0.7013 (tt0) cc_final: 0.6107 (tt0) REVERT: K 301 LEU cc_start: 0.6445 (tp) cc_final: 0.6206 (mp) REVERT: L 9 ILE cc_start: 0.5412 (OUTLIER) cc_final: 0.4886 (tp) REVERT: L 12 ASN cc_start: 0.7082 (OUTLIER) cc_final: 0.6030 (p0) REVERT: L 23 LYS cc_start: 0.5999 (OUTLIER) cc_final: 0.5552 (tptm) REVERT: L 110 ASP cc_start: 0.7587 (m-30) cc_final: 0.7336 (m-30) REVERT: L 134 GLU cc_start: 0.7143 (OUTLIER) cc_final: 0.6388 (tp30) REVERT: L 136 GLU cc_start: 0.8289 (OUTLIER) cc_final: 0.8011 (tm-30) REVERT: L 184 GLU cc_start: 0.8147 (tt0) cc_final: 0.7643 (tp30) REVERT: M 11 ASN cc_start: 0.7671 (t0) cc_final: 0.7298 (t0) REVERT: M 12 TRP cc_start: 0.7623 (OUTLIER) cc_final: 0.7230 (m100) REVERT: M 16 GLU cc_start: 0.8727 (pt0) cc_final: 0.8361 (pt0) REVERT: M 27 GLN cc_start: 0.7397 (mm-40) cc_final: 0.7123 (mm-40) REVERT: M 50 LYS cc_start: 0.7664 (tptp) cc_final: 0.7318 (mmmm) REVERT: M 102 LYS cc_start: 0.7288 (tppp) cc_final: 0.6883 (tppt) REVERT: N 15 GLN cc_start: 0.8245 (mm-40) cc_final: 0.7894 (mm-40) REVERT: N 24 ARG cc_start: 0.7878 (ttp80) cc_final: 0.7134 (ttt90) REVERT: N 77 LYS cc_start: 0.6152 (mttt) cc_final: 0.5823 (mtpp) REVERT: N 97 SER cc_start: 0.7364 (OUTLIER) cc_final: 0.7068 (t) REVERT: N 124 ASP cc_start: 0.8536 (t70) cc_final: 0.8240 (t70) REVERT: N 192 LYS cc_start: 0.8261 (tttm) cc_final: 0.7909 (ttmt) REVERT: O 49 ARG cc_start: 0.8083 (mtp85) cc_final: 0.7796 (mtp-110) REVERT: O 84 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8871 (tt) REVERT: O 116 LYS cc_start: 0.8852 (OUTLIER) cc_final: 0.8385 (tptt) REVERT: O 129 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8268 (mp) REVERT: O 134 LYS cc_start: 0.7606 (OUTLIER) cc_final: 0.7285 (mmtm) REVERT: P 64 ASN cc_start: 0.9065 (p0) cc_final: 0.8761 (p0) REVERT: P 131 ARG cc_start: 0.7618 (mmm-85) cc_final: 0.6882 (mmt-90) REVERT: P 140 GLU cc_start: 0.8938 (mt-10) cc_final: 0.8708 (mt-10) REVERT: P 153 LYS cc_start: 0.8001 (tptt) cc_final: 0.7503 (tmmt) REVERT: P 175 ARG cc_start: 0.7537 (ttp-170) cc_final: 0.7311 (ptm160) REVERT: Q 50 LYS cc_start: 0.7669 (mmtp) cc_final: 0.7116 (tttm) REVERT: Q 73 GLN cc_start: 0.7161 (OUTLIER) cc_final: 0.6690 (mp10) REVERT: Q 90 ASP cc_start: 0.8041 (t0) cc_final: 0.7390 (t0) REVERT: Q 135 GLN cc_start: 0.7731 (pm20) cc_final: 0.7483 (pm20) REVERT: R 19 LYS cc_start: 0.8034 (mtpt) cc_final: 0.7735 (mttm) REVERT: R 42 ARG cc_start: 0.8014 (OUTLIER) cc_final: 0.7539 (mtt90) REVERT: R 114 LYS cc_start: 0.7079 (mmtt) cc_final: 0.6873 (mtpp) REVERT: S 21 GLU cc_start: 0.8447 (mt-10) cc_final: 0.7713 (pp20) REVERT: S 39 SER cc_start: 0.7605 (t) cc_final: 0.7163 (p) REVERT: S 44 PHE cc_start: 0.6972 (m-80) cc_final: 0.6482 (m-10) REVERT: S 47 LYS cc_start: 0.6701 (mttp) cc_final: 0.6441 (ttpt) REVERT: S 52 LYS cc_start: 0.6584 (mtmm) cc_final: 0.5963 (mmtt) REVERT: S 57 GLU cc_start: 0.9164 (OUTLIER) cc_final: 0.8717 (pt0) REVERT: S 89 ASN cc_start: 0.8271 (m-40) cc_final: 0.8049 (m-40) REVERT: S 104 GLU cc_start: 0.7303 (tp30) cc_final: 0.7065 (mt-10) REVERT: S 119 ARG cc_start: 0.6210 (OUTLIER) cc_final: 0.5803 (mtp-110) REVERT: S 131 LYS cc_start: 0.8391 (mtpp) cc_final: 0.8159 (mmtt) REVERT: T 64 VAL cc_start: 0.7949 (t) cc_final: 0.7560 (p) REVERT: T 88 ARG cc_start: 0.6078 (ptt180) cc_final: 0.5867 (mtt-85) REVERT: T 120 LYS cc_start: 0.6126 (ttmt) cc_final: 0.5411 (ptmt) REVERT: T 131 GLN cc_start: 0.8021 (tp40) cc_final: 0.7773 (pt0) REVERT: T 136 ARG cc_start: 0.7465 (ptt90) cc_final: 0.7084 (ptt90) REVERT: U 13 LYS cc_start: 0.7418 (mtpt) cc_final: 0.6674 (ptpt) REVERT: U 38 ILE cc_start: 0.8947 (tt) cc_final: 0.8745 (tp) REVERT: U 49 ASN cc_start: 0.7902 (t0) cc_final: 0.7691 (t0) REVERT: U 67 SER cc_start: 0.7846 (t) cc_final: 0.7563 (t) REVERT: U 102 GLU cc_start: 0.7358 (mt-10) cc_final: 0.6926 (mt-10) REVERT: V 10 LYS cc_start: 0.7374 (ttpt) cc_final: 0.7171 (tptm) REVERT: V 14 SER cc_start: 0.8994 (m) cc_final: 0.8564 (t) REVERT: V 71 LYS cc_start: 0.7918 (OUTLIER) cc_final: 0.7682 (mmmt) REVERT: V 83 LYS cc_start: 0.7377 (OUTLIER) cc_final: 0.6662 (tptm) REVERT: V 106 LYS cc_start: 0.8556 (mttm) cc_final: 0.8344 (mmmt) REVERT: V 120 LYS cc_start: 0.6814 (mtpp) cc_final: 0.6581 (mtpp) REVERT: W 22 ASN cc_start: 0.6064 (OUTLIER) cc_final: 0.5725 (t0) REVERT: W 29 GLU cc_start: 0.7442 (mt-10) cc_final: 0.6943 (mt-10) REVERT: W 57 ARG cc_start: 0.6243 (OUTLIER) cc_final: 0.5985 (mtm-85) REVERT: W 114 GLU cc_start: 0.7442 (tp30) cc_final: 0.7210 (tp30) REVERT: W 126 ARG cc_start: 0.6052 (OUTLIER) cc_final: 0.4896 (mtt-85) REVERT: W 158 ILE cc_start: 0.7676 (mm) cc_final: 0.7166 (tp) REVERT: W 162 GLU cc_start: 0.7747 (tm-30) cc_final: 0.7309 (tt0) REVERT: W 167 ASN cc_start: 0.7737 (m-40) cc_final: 0.7274 (m-40) REVERT: W 205 GLN cc_start: 0.8519 (tp40) cc_final: 0.8203 (tm-30) REVERT: X 85 GLN cc_start: 0.8379 (tt0) cc_final: 0.8057 (tt0) REVERT: X 101 GLU cc_start: 0.7249 (tt0) cc_final: 0.6864 (tt0) REVERT: Y 26 GLN cc_start: 0.8333 (mm-40) cc_final: 0.8127 (mm110) REVERT: Y 46 LYS cc_start: 0.8076 (tttt) cc_final: 0.7736 (ttmt) REVERT: Y 55 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7432 (mp0) REVERT: Y 76 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8474 (tp) REVERT: Y 127 GLU cc_start: 0.5572 (OUTLIER) cc_final: 0.5168 (pt0) REVERT: Z 15 ARG cc_start: 0.8500 (OUTLIER) cc_final: 0.7863 (mtt180) REVERT: Z 30 ASP cc_start: 0.8502 (t70) cc_final: 0.7682 (p0) REVERT: Z 56 LYS cc_start: 0.7747 (mttp) cc_final: 0.7318 (mmmt) REVERT: Z 106 GLN cc_start: 0.8479 (OUTLIER) cc_final: 0.8232 (tt0) REVERT: Z 109 GLU cc_start: 0.8236 (mp0) cc_final: 0.7861 (mp0) REVERT: a 87 ARG cc_start: 0.7286 (ttm170) cc_final: 0.6706 (ttm170) REVERT: a 115 LYS cc_start: 0.7444 (OUTLIER) cc_final: 0.7064 (tttt) REVERT: a 120 ASN cc_start: 0.8234 (OUTLIER) cc_final: 0.7696 (t0) REVERT: a 135 GLU cc_start: 0.7820 (tm-30) cc_final: 0.7458 (tm-30) REVERT: b 47 MET cc_start: 0.8717 (mtt) cc_final: 0.8305 (mtt) REVERT: b 55 GLU cc_start: 0.7771 (mm-30) cc_final: 0.7325 (mt-10) REVERT: b 59 GLU cc_start: 0.7614 (tm-30) cc_final: 0.7307 (pt0) REVERT: b 62 GLU cc_start: 0.8177 (tp30) cc_final: 0.7883 (mm-30) REVERT: b 66 LYS cc_start: 0.7823 (mtpt) cc_final: 0.7541 (mttp) REVERT: b 87 GLU cc_start: 0.7905 (tp30) cc_final: 0.7674 (tp30) REVERT: b 120 GLN cc_start: 0.7962 (OUTLIER) cc_final: 0.6842 (mp-120) REVERT: b 142 LYS cc_start: 0.8204 (OUTLIER) cc_final: 0.7812 (mtpp) REVERT: b 164 ASP cc_start: 0.7209 (t0) cc_final: 0.6566 (t0) REVERT: b 180 LYS cc_start: 0.7589 (OUTLIER) cc_final: 0.7290 (pttm) REVERT: b 185 ARG cc_start: 0.7443 (ttt90) cc_final: 0.6345 (ttp-110) REVERT: b 193 ASP cc_start: 0.7985 (m-30) cc_final: 0.7433 (t0) REVERT: b 202 LYS cc_start: 0.8297 (mtmm) cc_final: 0.8000 (mtpt) REVERT: b 212 LYS cc_start: 0.6819 (tppt) cc_final: 0.6548 (ttmm) REVERT: b 230 GLU cc_start: 0.8604 (OUTLIER) cc_final: 0.8288 (tm-30) REVERT: b 233 ASN cc_start: 0.7203 (OUTLIER) cc_final: 0.6759 (m-40) REVERT: b 254 MET cc_start: 0.8391 (mtp) cc_final: 0.8006 (mtt) REVERT: b 316 GLU cc_start: 0.6746 (tm-30) cc_final: 0.5901 (tm-30) REVERT: b 334 LYS cc_start: 0.6912 (mttp) cc_final: 0.6563 (mmtm) REVERT: b 375 THR cc_start: 0.8289 (p) cc_final: 0.7927 (t) REVERT: b 383 LYS cc_start: 0.7646 (mttt) cc_final: 0.7442 (mtmt) REVERT: b 448 GLU cc_start: 0.6100 (OUTLIER) cc_final: 0.5541 (mp0) REVERT: b 452 LYS cc_start: 0.7324 (ttmt) cc_final: 0.6800 (tttt) REVERT: b 506 GLU cc_start: 0.7332 (tm-30) cc_final: 0.6705 (mt-10) REVERT: b 528 PHE cc_start: 0.8330 (t80) cc_final: 0.8114 (t80) REVERT: b 554 ARG cc_start: 0.7639 (mtp-110) cc_final: 0.7226 (mtt180) REVERT: b 585 GLN cc_start: 0.7363 (OUTLIER) cc_final: 0.6598 (tt0) REVERT: b 587 ASP cc_start: 0.8038 (OUTLIER) cc_final: 0.7636 (p0) REVERT: b 610 ARG cc_start: 0.6664 (OUTLIER) cc_final: 0.6042 (mtm110) REVERT: b 634 LEU cc_start: 0.8291 (OUTLIER) cc_final: 0.8071 (mt) REVERT: c 35 ARG cc_start: 0.7464 (mtm-85) cc_final: 0.6981 (mtp180) REVERT: c 36 GLN cc_start: 0.7803 (mt0) cc_final: 0.7568 (mt0) REVERT: c 38 LYS cc_start: 0.7981 (mttm) cc_final: 0.7718 (mttm) REVERT: c 66 LYS cc_start: 0.7514 (mppt) cc_final: 0.6943 (tttt) REVERT: c 76 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7399 (mp0) REVERT: d 6 ASP cc_start: 0.6896 (OUTLIER) cc_final: 0.6626 (t0) REVERT: d 27 LYS cc_start: 0.7977 (mttt) cc_final: 0.7626 (mtmm) REVERT: d 35 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7885 (tt0) REVERT: d 38 LYS cc_start: 0.7519 (tttt) cc_final: 0.7222 (mttp) REVERT: d 78 LYS cc_start: 0.6868 (mttt) cc_final: 0.6610 (mttt) REVERT: e 27 ARG cc_start: 0.8654 (OUTLIER) cc_final: 0.8421 (ptt180) REVERT: e 87 MET cc_start: 0.7970 (mpm) cc_final: 0.7644 (mpp) REVERT: e 123 LYS cc_start: 0.7465 (mttt) cc_final: 0.6714 (ptmt) REVERT: f 10 LYS cc_start: 0.8267 (OUTLIER) cc_final: 0.7926 (ptpp) REVERT: f 21 ARG cc_start: 0.8111 (mtt90) cc_final: 0.7791 (mmm-85) REVERT: f 33 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7416 (mm-30) REVERT: f 62 SER cc_start: 0.6706 (t) cc_final: 0.6340 (p) REVERT: f 67 MET cc_start: 0.8760 (mtt) cc_final: 0.8522 (mtp) REVERT: f 92 LYS cc_start: 0.7797 (ttmt) cc_final: 0.7020 (ptmt) REVERT: f 105 SER cc_start: 0.8299 (t) cc_final: 0.8094 (t) REVERT: g 21 LYS cc_start: 0.7312 (ttmt) cc_final: 0.6648 (tttp) REVERT: g 24 LYS cc_start: 0.7813 (tptp) cc_final: 0.7247 (ttpt) REVERT: g 96 GLU cc_start: 0.8355 (mm-30) cc_final: 0.7752 (mm-30) REVERT: g 98 GLN cc_start: 0.7805 (OUTLIER) cc_final: 0.7443 (tt0) REVERT: g 103 LYS cc_start: 0.7634 (mmtt) cc_final: 0.7411 (mttm) REVERT: h 8 GLU cc_start: 0.8362 (mt-10) cc_final: 0.7866 (pt0) REVERT: h 9 LEU cc_start: 0.8557 (mt) cc_final: 0.8332 (mp) REVERT: h 44 ILE cc_start: 0.8849 (tt) cc_final: 0.8379 (mt) REVERT: h 60 GLU cc_start: 0.8149 (tt0) cc_final: 0.7849 (tt0) REVERT: h 89 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.7882 (mtm110) REVERT: h 102 GLU cc_start: 0.7753 (OUTLIER) cc_final: 0.6882 (tp30) REVERT: h 107 LYS cc_start: 0.7444 (tppp) cc_final: 0.6796 (tmtt) REVERT: i 12 ASN cc_start: 0.7465 (m-40) cc_final: 0.7096 (m-40) REVERT: i 16 LYS cc_start: 0.8233 (tttm) cc_final: 0.7723 (ttpt) REVERT: i 76 ARG cc_start: 0.7330 (OUTLIER) cc_final: 0.6567 (mmt180) REVERT: j 5 THR cc_start: 0.8748 (OUTLIER) cc_final: 0.8437 (m) REVERT: j 17 THR cc_start: 0.8596 (OUTLIER) cc_final: 0.8283 (p) REVERT: j 20 ASN cc_start: 0.8807 (m-40) cc_final: 0.8496 (m-40) REVERT: j 24 ARG cc_start: 0.8805 (OUTLIER) cc_final: 0.7997 (ttt-90) REVERT: j 68 LYS cc_start: 0.8483 (mtpp) cc_final: 0.8215 (mtpp) REVERT: k 21 LYS cc_start: 0.7652 (mmmt) cc_final: 0.7203 (mmmm) REVERT: k 39 ARG cc_start: 0.6796 (ttt-90) cc_final: 0.6385 (tpp80) REVERT: l 21 ARG cc_start: 0.8927 (OUTLIER) cc_final: 0.7661 (ppp-140) REVERT: l 46 ARG cc_start: 0.8517 (OUTLIER) cc_final: 0.6864 (mtt180) REVERT: m 27 GLU cc_start: 0.7814 (tt0) cc_final: 0.6968 (tp30) REVERT: m 32 ASP cc_start: 0.6972 (OUTLIER) cc_final: 0.6373 (m-30) REVERT: m 36 VAL cc_start: 0.7570 (t) cc_final: 0.7293 (m) REVERT: m 46 LYS cc_start: 0.7132 (mmtp) cc_final: 0.6618 (mttt) REVERT: m 47 GLU cc_start: 0.7946 (pt0) cc_final: 0.7200 (pm20) REVERT: m 75 ARG cc_start: 0.7495 (mtt180) cc_final: 0.6758 (mtt90) REVERT: m 148 LYS cc_start: 0.7717 (OUTLIER) cc_final: 0.7310 (mptt) REVERT: m 152 LEU cc_start: 0.6827 (OUTLIER) cc_final: 0.6084 (mt) REVERT: m 162 LYS cc_start: 0.7836 (ttmm) cc_final: 0.7266 (tptp) REVERT: m 199 LYS cc_start: 0.6835 (OUTLIER) cc_final: 0.6422 (ttpp) REVERT: m 208 SER cc_start: 0.7853 (OUTLIER) cc_final: 0.7562 (t) REVERT: m 230 ASP cc_start: 0.7850 (t0) cc_final: 0.7408 (t0) REVERT: m 238 ARG cc_start: 0.6689 (ttp-170) cc_final: 0.6295 (mtp180) REVERT: m 263 ASP cc_start: 0.8250 (OUTLIER) cc_final: 0.6318 (m-30) REVERT: m 308 GLN cc_start: 0.6938 (tt0) cc_final: 0.6636 (tp40) REVERT: m 337 LYS cc_start: 0.8259 (ttpt) cc_final: 0.7440 (tptt) REVERT: m 342 GLN cc_start: 0.8693 (mm-40) cc_final: 0.7008 (pt0) REVERT: m 349 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.5936 (tm-30) REVERT: m 350 THR cc_start: 0.8424 (t) cc_final: 0.8144 (p) REVERT: m 397 GLU cc_start: 0.7961 (mp0) cc_final: 0.7322 (mp0) REVERT: m 459 ARG cc_start: 0.7984 (OUTLIER) cc_final: 0.6320 (mpt180) REVERT: m 467 LEU cc_start: 0.8108 (mt) cc_final: 0.7837 (mm) REVERT: n 5 LYS cc_start: 0.7226 (mptt) cc_final: 0.6908 (mtpt) REVERT: n 18 ARG cc_start: 0.8249 (OUTLIER) cc_final: 0.6537 (ttp-110) REVERT: n 25 LEU cc_start: 0.7548 (OUTLIER) cc_final: 0.7237 (mt) REVERT: n 49 LYS cc_start: 0.6711 (mttt) cc_final: 0.6468 (mtpt) REVERT: n 120 GLU cc_start: 0.7466 (OUTLIER) cc_final: 0.7210 (tm-30) REVERT: n 130 ARG cc_start: 0.7905 (tmm160) cc_final: 0.7374 (ttm110) REVERT: n 187 TYR cc_start: 0.7922 (m-80) cc_final: 0.7701 (m-10) REVERT: n 195 GLU cc_start: 0.7455 (mt-10) cc_final: 0.6971 (mt-10) REVERT: n 216 ARG cc_start: 0.6882 (mmt180) cc_final: 0.5435 (mtm180) REVERT: n 230 HIS cc_start: 0.7098 (OUTLIER) cc_final: 0.6276 (t70) REVERT: n 252 LYS cc_start: 0.7485 (mttt) cc_final: 0.7251 (tppt) REVERT: n 256 ILE cc_start: 0.7993 (OUTLIER) cc_final: 0.7684 (mm) REVERT: n 257 SER cc_start: 0.8220 (t) cc_final: 0.7484 (p) REVERT: n 390 GLU cc_start: 0.7463 (tp30) cc_final: 0.6374 (tt0) REVERT: n 393 MET cc_start: 0.7869 (mmp) cc_final: 0.6573 (tmm) REVERT: n 403 ASP cc_start: 0.5811 (OUTLIER) cc_final: 0.5142 (p0) REVERT: n 404 MET cc_start: 0.7749 (mpt) cc_final: 0.6810 (mpp) REVERT: n 424 ARG cc_start: 0.7247 (OUTLIER) cc_final: 0.6934 (mtm180) REVERT: n 445 ASN cc_start: 0.7553 (t0) cc_final: 0.7045 (p0) REVERT: n 451 GLU cc_start: 0.7374 (tt0) cc_final: 0.7141 (mt-10) REVERT: o 119 GLU cc_start: 0.6653 (OUTLIER) cc_final: 0.6300 (tm-30) REVERT: o 140 VAL cc_start: 0.7033 (OUTLIER) cc_final: 0.6607 (m) REVERT: o 152 MET cc_start: 0.7281 (mmm) cc_final: 0.7070 (mmm) REVERT: o 163 GLN cc_start: 0.7075 (mm110) cc_final: 0.6709 (mm-40) REVERT: o 179 TYR cc_start: 0.6459 (m-10) cc_final: 0.6208 (m-10) REVERT: p 27 LYS cc_start: 0.7423 (tttm) cc_final: 0.7209 (tttm) REVERT: p 61 LYS cc_start: 0.7549 (mmtt) cc_final: 0.7054 (tttm) REVERT: p 88 GLU cc_start: 0.6115 (OUTLIER) cc_final: 0.5760 (mp0) REVERT: q 176 LYS cc_start: 0.7914 (tttt) cc_final: 0.7182 (tptt) REVERT: q 228 ASN cc_start: 0.8032 (t0) cc_final: 0.7035 (t0) REVERT: q 248 ARG cc_start: 0.6708 (mtm180) cc_final: 0.6451 (ptp-170) REVERT: q 257 LYS cc_start: 0.8236 (tttm) cc_final: 0.7933 (ttpt) REVERT: q 424 GLN cc_start: 0.8564 (mt0) cc_final: 0.8347 (mt0) REVERT: q 431 THR cc_start: 0.6976 (OUTLIER) cc_final: 0.6577 (m) REVERT: q 442 LYS cc_start: 0.7171 (mttt) cc_final: 0.6287 (tttt) REVERT: r 5 ASP cc_start: 0.8538 (p0) cc_final: 0.8069 (p0) REVERT: r 21 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7341 (pm20) REVERT: r 22 GLU cc_start: 0.6486 (mt-10) cc_final: 0.6057 (tt0) REVERT: r 34 LYS cc_start: 0.7490 (mttt) cc_final: 0.7057 (mmmt) REVERT: r 53 LYS cc_start: 0.7508 (mttt) cc_final: 0.7079 (mttm) REVERT: r 57 GLU cc_start: 0.7549 (mp0) cc_final: 0.6761 (mp0) REVERT: r 69 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7420 (tm-30) REVERT: r 95 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7293 (pm20) REVERT: r 141 LYS cc_start: 0.8172 (mttp) cc_final: 0.7388 (mmtm) REVERT: r 168 MET cc_start: 0.8258 (mmt) cc_final: 0.7970 (mmt) REVERT: r 169 GLU cc_start: 0.8555 (tt0) cc_final: 0.7882 (tt0) REVERT: r 211 GLN cc_start: 0.8189 (OUTLIER) cc_final: 0.7838 (mt0) REVERT: r 222 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7597 (tm-30) REVERT: r 228 LEU cc_start: 0.8228 (OUTLIER) cc_final: 0.7992 (mt) REVERT: r 252 ASP cc_start: 0.8178 (p0) cc_final: 0.7764 (p0) REVERT: s 4 ARG cc_start: 0.7416 (mtt180) cc_final: 0.6738 (mtt90) REVERT: s 20 LYS cc_start: 0.6973 (mmtt) cc_final: 0.6613 (mmtp) REVERT: s 33 MET cc_start: 0.6553 (OUTLIER) cc_final: 0.5623 (tmm) REVERT: s 46 LYS cc_start: 0.6038 (tttt) cc_final: 0.4997 (ttpp) REVERT: t 41 ARG cc_start: 0.6541 (mtt180) cc_final: 0.6125 (mtm-85) REVERT: t 59 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.7223 (pm20) REVERT: t 167 ARG cc_start: 0.7929 (mtm-85) cc_final: 0.7699 (mtm180) REVERT: t 214 ILE cc_start: 0.7781 (mm) cc_final: 0.7562 (mm) REVERT: t 216 TYR cc_start: 0.5287 (OUTLIER) cc_final: 0.4711 (t80) REVERT: t 248 GLU cc_start: 0.7645 (mp0) cc_final: 0.7238 (mp0) REVERT: t 272 LYS cc_start: 0.7873 (mttt) cc_final: 0.7071 (tttp) REVERT: t 302 SER cc_start: 0.8272 (m) cc_final: 0.7821 (t) REVERT: u 27 LYS cc_start: 0.6863 (OUTLIER) cc_final: 0.6580 (ptpp) REVERT: u 93 MET cc_start: 0.8404 (mtm) cc_final: 0.8156 (mtp) REVERT: u 102 LYS cc_start: 0.7203 (OUTLIER) cc_final: 0.6810 (ttpp) REVERT: u 117 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7268 (tt0) REVERT: u 118 LYS cc_start: 0.7315 (mtmt) cc_final: 0.6846 (tptt) REVERT: u 123 ASP cc_start: 0.7377 (m-30) cc_final: 0.7054 (m-30) REVERT: u 143 ARG cc_start: 0.6300 (ttt180) cc_final: 0.5746 (ttp-170) REVERT: u 147 LYS cc_start: 0.6677 (mtpt) cc_final: 0.6312 (mmtm) REVERT: v 60 PHE cc_start: 0.2147 (OUTLIER) cc_final: 0.0458 (m-80) REVERT: v 90 MET cc_start: 0.4709 (mtt) cc_final: 0.4311 (mtt) REVERT: v 98 ASN cc_start: 0.6793 (m-40) cc_final: 0.6440 (m-40) REVERT: v 123 LYS cc_start: 0.6932 (mmtt) cc_final: 0.6572 (mmmt) REVERT: v 129 LYS cc_start: 0.7613 (tttt) cc_final: 0.6923 (tppt) REVERT: v 168 GLU cc_start: 0.6731 (mm-30) cc_final: 0.6399 (mp0) REVERT: v 213 GLN cc_start: 0.5013 (mt0) cc_final: 0.4771 (mp10) REVERT: v 222 GLU cc_start: 0.6675 (mt-10) cc_final: 0.6233 (pt0) REVERT: v 232 PHE cc_start: 0.7569 (m-80) cc_final: 0.7077 (m-80) REVERT: v 285 LEU cc_start: 0.6897 (OUTLIER) cc_final: 0.6509 (tp) REVERT: w 14 GLU cc_start: 0.7947 (pt0) cc_final: 0.7486 (tp30) REVERT: w 45 ARG cc_start: 0.6228 (ttp80) cc_final: 0.6006 (ttp80) REVERT: w 59 GLN cc_start: 0.6976 (tm-30) cc_final: 0.6478 (tm-30) REVERT: w 74 THR cc_start: 0.7958 (p) cc_final: 0.7571 (t) REVERT: w 102 GLU cc_start: 0.6552 (tt0) cc_final: 0.6152 (mp0) REVERT: w 111 MET cc_start: 0.7590 (mpt) cc_final: 0.6568 (mmm) REVERT: w 128 ARG cc_start: 0.5803 (ttt-90) cc_final: 0.5291 (ttt-90) REVERT: w 132 MET cc_start: 0.8225 (mtm) cc_final: 0.7978 (mmm) REVERT: w 140 GLU cc_start: 0.7910 (mt-10) cc_final: 0.7478 (mp0) REVERT: w 144 LYS cc_start: 0.8288 (tptp) cc_final: 0.8000 (ttmt) REVERT: w 151 ASN cc_start: 0.8222 (m-40) cc_final: 0.7723 (m-40) REVERT: w 181 ARG cc_start: 0.6964 (mtt180) cc_final: 0.6213 (mtm110) REVERT: w 184 ARG cc_start: 0.6487 (ttm110) cc_final: 0.5967 (ttm170) REVERT: x 11 LYS cc_start: 0.7952 (mttt) cc_final: 0.7272 (ptmt) REVERT: x 20 ARG cc_start: 0.6116 (OUTLIER) cc_final: 0.5906 (ptt-90) REVERT: x 142 HIS cc_start: 0.6530 (OUTLIER) cc_final: 0.5332 (p90) REVERT: x 159 MET cc_start: 0.7183 (tmm) cc_final: 0.6788 (tmm) REVERT: x 165 ASP cc_start: 0.7322 (t70) cc_final: 0.7070 (t0) REVERT: x 179 MET cc_start: 0.6723 (ttp) cc_final: 0.6333 (ttm) REVERT: x 180 HIS cc_start: 0.6195 (m90) cc_final: 0.5872 (m-70) REVERT: x 208 ASN cc_start: 0.8171 (m-40) cc_final: 0.7687 (m-40) REVERT: x 272 TYR cc_start: 0.5860 (OUTLIER) cc_final: 0.5107 (p90) REVERT: x 282 SER cc_start: 0.7116 (t) cc_final: 0.6740 (p) REVERT: x 299 ARG cc_start: 0.7724 (OUTLIER) cc_final: 0.7343 (ptp-170) REVERT: x 323 VAL cc_start: 0.8381 (t) cc_final: 0.7850 (p) REVERT: x 358 GLU cc_start: 0.7806 (tt0) cc_final: 0.7154 (tp30) REVERT: x 374 MET cc_start: 0.6728 (tmm) cc_final: 0.6476 (tmm) REVERT: x 398 MET cc_start: 0.8376 (mtt) cc_final: 0.8128 (mtm) REVERT: x 465 ASP cc_start: 0.7077 (p0) cc_final: 0.6816 (p0) REVERT: y 1 MET cc_start: 0.4845 (mmt) cc_final: 0.4185 (mmt) REVERT: y 78 ASP cc_start: 0.7790 (m-30) cc_final: 0.7169 (m-30) REVERT: y 123 ARG cc_start: 0.5919 (ttt-90) cc_final: 0.5672 (tpp-160) REVERT: y 139 ARG cc_start: 0.8469 (OUTLIER) cc_final: 0.7558 (mmm160) REVERT: y 209 ASP cc_start: 0.8471 (OUTLIER) cc_final: 0.7850 (m-30) REVERT: y 223 ARG cc_start: 0.7829 (mtm110) cc_final: 0.7388 (ttm-80) REVERT: y 226 ASP cc_start: 0.7436 (OUTLIER) cc_final: 0.7081 (m-30) REVERT: y 232 ILE cc_start: 0.4110 (OUTLIER) cc_final: 0.3859 (pp) REVERT: y 238 ASP cc_start: 0.7195 (m-30) cc_final: 0.6486 (p0) REVERT: 4 71 PHE cc_start: 0.7677 (t80) cc_final: 0.7333 (t80) REVERT: 4 75 ARG cc_start: 0.7658 (mmp-170) cc_final: 0.7164 (mmm160) REVERT: 4 83 LYS cc_start: 0.5668 (mmtt) cc_final: 0.5118 (mttt) REVERT: 4 152 SER cc_start: 0.8163 (t) cc_final: 0.7681 (p) REVERT: 4 158 MET cc_start: 0.5196 (ptm) cc_final: 0.4860 (ptm) REVERT: 4 176 LEU cc_start: 0.7309 (tp) cc_final: 0.6987 (tt) REVERT: 4 191 MET cc_start: 0.7010 (tpp) cc_final: 0.6545 (tpp) REVERT: 4 221 GLN cc_start: 0.6626 (mt0) cc_final: 0.6184 (tm-30) REVERT: 4 248 ARG cc_start: 0.7401 (tmt-80) cc_final: 0.6570 (tpm170) REVERT: 4 250 PHE cc_start: 0.7456 (m-80) cc_final: 0.7123 (m-80) REVERT: 4 321 LEU cc_start: 0.7482 (mm) cc_final: 0.7184 (mm) REVERT: 4 323 MET cc_start: 0.7885 (mmm) cc_final: 0.5994 (tpp) REVERT: 4 331 LYS cc_start: 0.7661 (OUTLIER) cc_final: 0.7055 (mmtp) REVERT: 4 347 SER cc_start: 0.7348 (m) cc_final: 0.6938 (t) REVERT: 4 384 LYS cc_start: 0.7642 (mttm) cc_final: 0.7061 (mmmt) REVERT: 4 388 TYR cc_start: 0.8175 (m-80) cc_final: 0.7843 (m-80) REVERT: 4 441 ARG cc_start: 0.6991 (mmt180) cc_final: 0.6476 (mmm160) REVERT: 4 523 LEU cc_start: 0.7110 (tp) cc_final: 0.6859 (mm) REVERT: 4 529 SER cc_start: 0.5685 (p) cc_final: 0.5433 (t) REVERT: 5 61 LEU cc_start: 0.7864 (OUTLIER) cc_final: 0.7645 (mt) REVERT: 5 65 LYS cc_start: 0.6751 (ttpt) cc_final: 0.6367 (ptpt) outliers start: 744 outliers final: 470 residues processed: 2366 average time/residue: 1.4125 time to fit residues: 5722.5406 Evaluate side-chains 2338 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 576 poor density : 1762 time to evaluate : 8.579 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 46 LYS Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 114 SER Chi-restraints excluded: chain A residue 117 GLU Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 74 GLU Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 115 LYS Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 173 GLN Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 251 CYS Chi-restraints excluded: chain B residue 261 MET Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 375 GLU Chi-restraints excluded: chain B residue 377 HIS Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 37 THR Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 220 ARG Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 40 HIS Chi-restraints excluded: chain D residue 117 GLU Chi-restraints excluded: chain D residue 135 VAL Chi-restraints excluded: chain D residue 142 PHE Chi-restraints excluded: chain D residue 155 THR Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 222 LEU Chi-restraints excluded: chain D residue 279 LYS Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 30 ARG Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 46 GLU Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 78 GLU Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 88 ARG Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain G residue 30 THR Chi-restraints excluded: chain G residue 57 ARG Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 202 GLU Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain G residue 213 LYS Chi-restraints excluded: chain G residue 218 ILE Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 70 THR Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 54 CYS Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 116 LYS Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 150 ASN Chi-restraints excluded: chain K residue 44 LEU Chi-restraints excluded: chain K residue 149 ILE Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 223 THR Chi-restraints excluded: chain K residue 237 LYS Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain K residue 276 ILE Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 118 GLU Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain L residue 136 GLU Chi-restraints excluded: chain M residue 12 TRP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 80 THR Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 97 SER Chi-restraints excluded: chain N residue 198 SER Chi-restraints excluded: chain O residue 4 GLU Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 134 LYS Chi-restraints excluded: chain O residue 143 THR Chi-restraints excluded: chain O residue 144 SER Chi-restraints excluded: chain O residue 148 LYS Chi-restraints excluded: chain O residue 164 SER Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 66 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 169 THR Chi-restraints excluded: chain Q residue 20 LYS Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 73 GLN Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 136 ASN Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 42 ARG Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 76 SER Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 145 THR Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 64 THR Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain U residue 111 THR Chi-restraints excluded: chain V residue 71 LYS Chi-restraints excluded: chain V residue 83 LYS Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 50 THR Chi-restraints excluded: chain W residue 57 ARG Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 106 ASP Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 126 ARG Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 160 SER Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain W residue 188 VAL Chi-restraints excluded: chain W residue 190 THR Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 29 SER Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 38 LEU Chi-restraints excluded: chain X residue 68 THR Chi-restraints excluded: chain X residue 76 VAL Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 4 GLN Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 62 SER Chi-restraints excluded: chain Y residue 70 ILE Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 127 GLU Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 55 LYS Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 95 VAL Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 106 GLN Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 91 LEU Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 32 VAL Chi-restraints excluded: chain b residue 33 ILE Chi-restraints excluded: chain b residue 98 ILE Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 230 GLU Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 317 ILE Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 344 ILE Chi-restraints excluded: chain b residue 374 ARG Chi-restraints excluded: chain b residue 405 GLU Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 448 GLU Chi-restraints excluded: chain b residue 489 ILE Chi-restraints excluded: chain b residue 525 THR Chi-restraints excluded: chain b residue 538 LEU Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 610 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 11 ASN Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 71 GLN Chi-restraints excluded: chain c residue 76 GLU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain d residue 6 ASP Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 31 ARG Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain e residue 19 ARG Chi-restraints excluded: chain e residue 27 ARG Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 39 ASP Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 10 LYS Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 64 GLU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain h residue 94 LYS Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 72 VAL Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 24 ARG Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain l residue 6 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 46 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 89 LEU Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 113 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 152 LEU Chi-restraints excluded: chain m residue 159 ASP Chi-restraints excluded: chain m residue 199 LYS Chi-restraints excluded: chain m residue 208 SER Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 220 ASP Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 239 CYS Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 260 ASN Chi-restraints excluded: chain m residue 263 ASP Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 300 ILE Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 315 GLN Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 321 ILE Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 359 MET Chi-restraints excluded: chain m residue 385 ARG Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 426 GLU Chi-restraints excluded: chain m residue 450 SER Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 459 ARG Chi-restraints excluded: chain n residue 18 ARG Chi-restraints excluded: chain n residue 19 SER Chi-restraints excluded: chain n residue 25 LEU Chi-restraints excluded: chain n residue 50 LYS Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 104 ARG Chi-restraints excluded: chain n residue 110 ASP Chi-restraints excluded: chain n residue 120 GLU Chi-restraints excluded: chain n residue 138 MET Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 256 ILE Chi-restraints excluded: chain n residue 375 ILE Chi-restraints excluded: chain n residue 403 ASP Chi-restraints excluded: chain n residue 424 ARG Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 108 SER Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 166 VAL Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain q residue 198 SER Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 238 ILE Chi-restraints excluded: chain q residue 246 LYS Chi-restraints excluded: chain q residue 262 ILE Chi-restraints excluded: chain q residue 402 LEU Chi-restraints excluded: chain q residue 405 SER Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 431 THR Chi-restraints excluded: chain r residue 52 LYS Chi-restraints excluded: chain r residue 92 LEU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 164 ARG Chi-restraints excluded: chain r residue 166 VAL Chi-restraints excluded: chain r residue 206 SER Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 222 GLU Chi-restraints excluded: chain r residue 227 GLU Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 259 LEU Chi-restraints excluded: chain s residue 33 MET Chi-restraints excluded: chain s residue 64 ILE Chi-restraints excluded: chain t residue 36 LEU Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 164 SER Chi-restraints excluded: chain t residue 173 THR Chi-restraints excluded: chain t residue 175 VAL Chi-restraints excluded: chain t residue 216 TYR Chi-restraints excluded: chain t residue 225 HIS Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 282 SER Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain u residue 102 LYS Chi-restraints excluded: chain u residue 110 ASN Chi-restraints excluded: chain u residue 141 ILE Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 64 ASN Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 198 ASN Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 212 ASP Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain v residue 285 LEU Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 121 LYS Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain x residue 20 ARG Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 129 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 193 SER Chi-restraints excluded: chain x residue 201 ILE Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 274 MET Chi-restraints excluded: chain x residue 299 ARG Chi-restraints excluded: chain x residue 306 ILE Chi-restraints excluded: chain x residue 321 HIS Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 340 ASP Chi-restraints excluded: chain x residue 382 THR Chi-restraints excluded: chain x residue 408 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 491 THR Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 90 ASP Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 139 ARG Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 169 ASP Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 209 ASP Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 228 GLN Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain 4 residue 33 GLN Chi-restraints excluded: chain 4 residue 36 GLN Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 127 SER Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 132 THR Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 218 ILE Chi-restraints excluded: chain 4 residue 225 THR Chi-restraints excluded: chain 4 residue 227 VAL Chi-restraints excluded: chain 4 residue 310 VAL Chi-restraints excluded: chain 4 residue 331 LYS Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 411 SER Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 475 LEU Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 507 ILE Chi-restraints excluded: chain 4 residue 530 LYS Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 541 HIS Chi-restraints excluded: chain 5 residue 61 LEU Chi-restraints excluded: chain 5 residue 102 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 1097 optimal weight: 7.9990 chunk 747 optimal weight: 0.7980 chunk 19 optimal weight: 6.9990 chunk 980 optimal weight: 10.0000 chunk 543 optimal weight: 10.0000 chunk 1124 optimal weight: 10.0000 chunk 910 optimal weight: 20.0000 chunk 1 optimal weight: 7.9990 chunk 672 optimal weight: 0.9990 chunk 1182 optimal weight: 10.0000 chunk 332 optimal weight: 2.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 47 GLN D 32 GLN D 81 HIS ** D 244 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN ** F 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 155 ASN ** H 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 85 ASN K 212 HIS ** K 245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 120 ASN ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 88 HIS S 157 GLN Y 98 ASN Z 127 ASN ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 304 GLN f 87 ASN m 411 HIS n 69 GLN n 428 GLN ** n 430 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 103 HIS o 113 GLN o 204 HIS p 25 GLN ** q 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 34 GLN ** t 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 291 GLN v 99 ASN ** v 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 321 HIS ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7557 moved from start: 0.3874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 166688 Z= 0.267 Angle : 0.672 15.901 241520 Z= 0.347 Chirality : 0.041 0.308 29759 Planarity : 0.005 0.079 17975 Dihedral : 23.606 179.872 64515 Min Nonbonded Distance : 1.917 Molprobity Statistics. All-atom Clashscore : 9.21 Ramachandran Plot: Outliers : 0.85 % Allowed : 6.68 % Favored : 92.47 % Rotamer: Outliers : 7.58 % Allowed : 21.06 % Favored : 71.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.31 % Twisted Proline : 0.24 % Twisted General : 0.12 % 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: -1.25 (0.08), residues: 10349 helix: 0.54 (0.08), residues: 3810 sheet: -0.73 (0.13), residues: 1428 loop : -1.99 (0.08), residues: 5111 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP w 158 HIS 0.013 0.001 HIS o 204 PHE 0.026 0.002 PHE K 217 TYR 0.023 0.002 TYR W 90 ARG 0.009 0.001 ARG V 87 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2511 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 685 poor density : 1826 time to evaluate : 8.880 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: A 28 LYS cc_start: 0.7746 (mttm) cc_final: 0.7487 (mtmt) REVERT: A 36 GLU cc_start: 0.7222 (OUTLIER) cc_final: 0.6795 (mt-10) REVERT: A 51 ASP cc_start: 0.8142 (t70) cc_final: 0.7710 (t70) REVERT: A 72 ARG cc_start: 0.7069 (mtm110) cc_final: 0.6530 (mmp-170) REVERT: A 147 ARG cc_start: 0.7816 (ttt180) cc_final: 0.7340 (ttp-110) REVERT: A 181 LYS cc_start: 0.8435 (OUTLIER) cc_final: 0.8039 (pttp) REVERT: A 204 MET cc_start: 0.5177 (mtt) cc_final: 0.4553 (mtt) REVERT: B 56 ILE cc_start: 0.8587 (OUTLIER) cc_final: 0.8366 (mp) REVERT: B 74 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7768 (pm20) REVERT: B 112 ASP cc_start: 0.6890 (t0) cc_final: 0.6377 (t0) REVERT: B 160 VAL cc_start: 0.8726 (t) cc_final: 0.8516 (p) REVERT: B 196 ARG cc_start: 0.7599 (tpm170) cc_final: 0.7141 (ttm-80) REVERT: B 236 LYS cc_start: 0.7901 (ttmt) cc_final: 0.7545 (tttp) REVERT: B 287 LYS cc_start: 0.6455 (mtpp) cc_final: 0.6180 (mtpt) REVERT: B 302 LYS cc_start: 0.8486 (mtpp) cc_final: 0.8112 (mmtm) REVERT: B 377 HIS cc_start: 0.7568 (t-90) cc_final: 0.7298 (t70) REVERT: C 74 ILE cc_start: 0.8352 (mp) cc_final: 0.7964 (tp) REVERT: C 93 MET cc_start: 0.9185 (OUTLIER) cc_final: 0.8547 (ptp) REVERT: C 220 ARG cc_start: 0.8393 (OUTLIER) cc_final: 0.6865 (ptp90) REVERT: C 304 GLN cc_start: 0.7210 (tt0) cc_final: 0.6968 (mp10) REVERT: C 350 LYS cc_start: 0.6117 (mptt) cc_final: 0.5906 (ttmt) REVERT: C 357 GLU cc_start: 0.7352 (mt-10) cc_final: 0.6969 (mm-30) REVERT: D 20 PHE cc_start: 0.6929 (m-80) cc_final: 0.6670 (m-80) REVERT: D 25 GLU cc_start: 0.6067 (tp30) cc_final: 0.5587 (tt0) REVERT: D 117 GLU cc_start: 0.5310 (OUTLIER) cc_final: 0.4986 (mp0) REVERT: D 143 LYS cc_start: 0.8232 (ptpt) cc_final: 0.7647 (tptt) REVERT: D 194 LEU cc_start: 0.7050 (OUTLIER) cc_final: 0.6667 (mp) REVERT: D 208 MET cc_start: 0.6177 (mtp) cc_final: 0.5650 (mtm) REVERT: D 223 PHE cc_start: 0.6986 (m-80) cc_final: 0.5909 (m-80) REVERT: E 48 ARG cc_start: 0.8252 (ptp90) cc_final: 0.8045 (ptt-90) REVERT: E 101 PHE cc_start: 0.6039 (OUTLIER) cc_final: 0.5583 (p90) REVERT: E 104 GLU cc_start: 0.8183 (tt0) cc_final: 0.7423 (tm-30) REVERT: E 175 LYS cc_start: 0.7422 (tttt) cc_final: 0.6916 (tppt) REVERT: F 46 GLU cc_start: 0.7751 (OUTLIER) cc_final: 0.7548 (mm-30) REVERT: F 53 LYS cc_start: 0.7770 (tttm) cc_final: 0.7251 (ttpt) REVERT: F 68 ASP cc_start: 0.7147 (m-30) cc_final: 0.6882 (m-30) REVERT: G 47 SER cc_start: 0.8806 (t) cc_final: 0.8543 (p) REVERT: G 57 ARG cc_start: 0.7906 (OUTLIER) cc_final: 0.7500 (ttp-110) REVERT: G 62 LYS cc_start: 0.7406 (ttpt) cc_final: 0.7099 (ttmm) REVERT: G 63 LYS cc_start: 0.8167 (OUTLIER) cc_final: 0.7769 (tptp) REVERT: G 137 ASN cc_start: 0.8699 (m-40) cc_final: 0.8442 (m-40) REVERT: G 171 LYS cc_start: 0.7727 (tptt) cc_final: 0.7249 (mtmt) REVERT: G 206 GLU cc_start: 0.8314 (pp20) cc_final: 0.7406 (pp20) REVERT: G 208 GLU cc_start: 0.8344 (tp30) cc_final: 0.7764 (pm20) REVERT: H 8 GLN cc_start: 0.8019 (mm-40) cc_final: 0.7667 (mm-40) REVERT: H 26 LYS cc_start: 0.7807 (ttmt) cc_final: 0.7453 (ttpp) REVERT: H 49 ASN cc_start: 0.8304 (p0) cc_final: 0.7933 (p0) REVERT: H 50 ASN cc_start: 0.8221 (m-40) cc_final: 0.7753 (t0) REVERT: H 89 LYS cc_start: 0.8325 (mttt) cc_final: 0.7951 (mtmt) REVERT: H 93 VAL cc_start: 0.8985 (t) cc_final: 0.8636 (m) REVERT: H 102 ASN cc_start: 0.7959 (m-40) cc_final: 0.7312 (p0) REVERT: I 14 ARG cc_start: 0.7505 (ttt-90) cc_final: 0.6868 (ttt90) REVERT: I 60 THR cc_start: 0.6255 (OUTLIER) cc_final: 0.5912 (p) REVERT: I 74 LYS cc_start: 0.7262 (mttt) cc_final: 0.6731 (mtpt) REVERT: I 107 GLU cc_start: 0.6654 (mt-10) cc_final: 0.6312 (mp0) REVERT: I 124 LYS cc_start: 0.6257 (mttt) cc_final: 0.5977 (mtpp) REVERT: J 52 TYR cc_start: 0.4319 (OUTLIER) cc_final: 0.3850 (p90) REVERT: J 87 LYS cc_start: 0.5278 (tptt) cc_final: 0.4957 (tppt) REVERT: K 131 ASP cc_start: 0.6375 (m-30) cc_final: 0.6148 (m-30) REVERT: K 141 PHE cc_start: 0.7909 (t80) cc_final: 0.7265 (m-10) REVERT: K 147 GLU cc_start: 0.7001 (tt0) cc_final: 0.6084 (tt0) REVERT: L 9 ILE cc_start: 0.5397 (OUTLIER) cc_final: 0.4873 (tp) REVERT: L 12 ASN cc_start: 0.6963 (OUTLIER) cc_final: 0.6079 (p0) REVERT: L 23 LYS cc_start: 0.5980 (OUTLIER) cc_final: 0.5528 (tptm) REVERT: L 136 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.7975 (tm-30) REVERT: L 176 GLU cc_start: 0.6890 (mt-10) cc_final: 0.6557 (mt-10) REVERT: L 184 GLU cc_start: 0.8142 (tt0) cc_final: 0.7643 (tp30) REVERT: M 11 ASN cc_start: 0.7715 (t0) cc_final: 0.7369 (t0) REVERT: M 27 GLN cc_start: 0.7331 (mm-40) cc_final: 0.7052 (mm-40) REVERT: M 50 LYS cc_start: 0.7645 (tptp) cc_final: 0.7327 (mmmt) REVERT: M 102 LYS cc_start: 0.7282 (tppp) cc_final: 0.6896 (tppt) REVERT: N 15 GLN cc_start: 0.8146 (mm-40) cc_final: 0.7801 (mm-40) REVERT: N 24 ARG cc_start: 0.8106 (ttp80) cc_final: 0.7374 (ttt90) REVERT: N 75 VAL cc_start: 0.8519 (m) cc_final: 0.8313 (p) REVERT: N 77 LYS cc_start: 0.6123 (mttt) cc_final: 0.5805 (mtpp) REVERT: N 124 ASP cc_start: 0.8341 (t70) cc_final: 0.8114 (t70) REVERT: N 192 LYS cc_start: 0.8263 (tttm) cc_final: 0.7904 (ttmt) REVERT: O 84 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8859 (tt) REVERT: O 116 LYS cc_start: 0.8902 (OUTLIER) cc_final: 0.8559 (tptt) REVERT: O 129 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8273 (mp) REVERT: O 134 LYS cc_start: 0.7633 (mtpp) cc_final: 0.7234 (mmtp) REVERT: P 64 ASN cc_start: 0.9043 (p0) cc_final: 0.8807 (p0) REVERT: P 112 LEU cc_start: 0.7643 (OUTLIER) cc_final: 0.7097 (mp) REVERT: P 131 ARG cc_start: 0.7616 (mmm-85) cc_final: 0.6878 (mmt-90) REVERT: P 140 GLU cc_start: 0.8820 (mt-10) cc_final: 0.8598 (mt-10) REVERT: P 152 GLU cc_start: 0.8292 (mt-10) cc_final: 0.8075 (mt-10) REVERT: P 153 LYS cc_start: 0.8039 (tptt) cc_final: 0.7548 (tmmt) REVERT: P 175 ARG cc_start: 0.7551 (ttp-170) cc_final: 0.7349 (ptm160) REVERT: Q 50 LYS cc_start: 0.7659 (mmtp) cc_final: 0.7103 (tttm) REVERT: Q 120 GLU cc_start: 0.7542 (pm20) cc_final: 0.7281 (pm20) REVERT: Q 135 GLN cc_start: 0.7730 (pm20) cc_final: 0.7424 (pm20) REVERT: R 10 LEU cc_start: 0.7701 (OUTLIER) cc_final: 0.7494 (mp) REVERT: R 19 LYS cc_start: 0.8060 (mtpt) cc_final: 0.7759 (mttm) REVERT: R 42 ARG cc_start: 0.8030 (OUTLIER) cc_final: 0.7538 (mtt90) REVERT: R 98 ARG cc_start: 0.8042 (OUTLIER) cc_final: 0.6977 (ttt180) REVERT: R 114 LYS cc_start: 0.7015 (mmtt) cc_final: 0.6770 (mtpp) REVERT: S 21 GLU cc_start: 0.8352 (mt-10) cc_final: 0.7449 (pp20) REVERT: S 23 LYS cc_start: 0.7119 (mtmt) cc_final: 0.6797 (mtpp) REVERT: S 39 SER cc_start: 0.7621 (t) cc_final: 0.7169 (p) REVERT: S 44 PHE cc_start: 0.7021 (m-80) cc_final: 0.6709 (m-10) REVERT: S 47 LYS cc_start: 0.6738 (mttp) cc_final: 0.6442 (ttpt) REVERT: S 52 LYS cc_start: 0.6481 (mtmm) cc_final: 0.5948 (mmtt) REVERT: S 57 GLU cc_start: 0.9120 (pt0) cc_final: 0.8698 (pt0) REVERT: S 89 ASN cc_start: 0.8238 (m-40) cc_final: 0.7906 (m-40) REVERT: S 104 GLU cc_start: 0.7230 (tp30) cc_final: 0.6994 (mt-10) REVERT: S 110 MET cc_start: 0.7651 (mmp) cc_final: 0.7431 (mmp) REVERT: S 171 PHE cc_start: 0.6588 (t80) cc_final: 0.5690 (t80) REVERT: T 64 VAL cc_start: 0.7903 (t) cc_final: 0.7527 (p) REVERT: T 120 LYS cc_start: 0.6113 (ttmt) cc_final: 0.5402 (ptmt) REVERT: T 131 GLN cc_start: 0.8030 (tp40) cc_final: 0.7809 (pt0) REVERT: T 136 ARG cc_start: 0.7476 (ptt90) cc_final: 0.7225 (ptt90) REVERT: U 13 LYS cc_start: 0.7410 (mtpt) cc_final: 0.6619 (ptpt) REVERT: U 49 ASN cc_start: 0.7743 (t0) cc_final: 0.7483 (t0) REVERT: U 67 SER cc_start: 0.7755 (t) cc_final: 0.7527 (t) REVERT: U 102 GLU cc_start: 0.7350 (mt-10) cc_final: 0.6962 (mt-10) REVERT: V 10 LYS cc_start: 0.7403 (ttpt) cc_final: 0.7072 (tptm) REVERT: V 14 SER cc_start: 0.8981 (m) cc_final: 0.8523 (t) REVERT: V 74 MET cc_start: 0.8732 (ptp) cc_final: 0.8272 (ptp) REVERT: V 83 LYS cc_start: 0.7273 (OUTLIER) cc_final: 0.6984 (tmtt) REVERT: W 6 ARG cc_start: 0.7414 (OUTLIER) cc_final: 0.6708 (ttt-90) REVERT: W 22 ASN cc_start: 0.5987 (OUTLIER) cc_final: 0.5583 (t0) REVERT: W 29 GLU cc_start: 0.7387 (mt-10) cc_final: 0.6975 (mt-10) REVERT: W 57 ARG cc_start: 0.6245 (OUTLIER) cc_final: 0.5865 (mtm-85) REVERT: W 67 MET cc_start: 0.7210 (mtt) cc_final: 0.6938 (mtt) REVERT: W 114 GLU cc_start: 0.7409 (tp30) cc_final: 0.7185 (tp30) REVERT: W 126 ARG cc_start: 0.6056 (OUTLIER) cc_final: 0.4958 (mtt-85) REVERT: W 158 ILE cc_start: 0.7752 (mm) cc_final: 0.7280 (tp) REVERT: W 162 GLU cc_start: 0.7738 (tm-30) cc_final: 0.7302 (tt0) REVERT: W 167 ASN cc_start: 0.7751 (m-40) cc_final: 0.7502 (m-40) REVERT: W 187 LEU cc_start: 0.6584 (OUTLIER) cc_final: 0.6243 (tt) REVERT: W 205 GLN cc_start: 0.8492 (tp40) cc_final: 0.8206 (tm-30) REVERT: X 85 GLN cc_start: 0.8299 (tt0) cc_final: 0.7988 (tt0) REVERT: X 101 GLU cc_start: 0.7267 (tt0) cc_final: 0.6884 (tt0) REVERT: Y 46 LYS cc_start: 0.8064 (tttt) cc_final: 0.7718 (ttmt) REVERT: Y 55 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7353 (mp0) REVERT: Y 69 LYS cc_start: 0.7552 (tttp) cc_final: 0.6947 (tttp) REVERT: Z 15 ARG cc_start: 0.8491 (OUTLIER) cc_final: 0.7687 (mtt180) REVERT: Z 30 ASP cc_start: 0.8571 (t70) cc_final: 0.7744 (p0) REVERT: Z 56 LYS cc_start: 0.7713 (mttp) cc_final: 0.7284 (mmmt) REVERT: Z 85 TYR cc_start: 0.8145 (m-80) cc_final: 0.7818 (m-80) REVERT: Z 106 GLN cc_start: 0.8509 (OUTLIER) cc_final: 0.8259 (tt0) REVERT: Z 109 GLU cc_start: 0.8230 (mp0) cc_final: 0.7861 (mp0) REVERT: a 70 LYS cc_start: 0.7736 (OUTLIER) cc_final: 0.7436 (ttmt) REVERT: a 87 ARG cc_start: 0.7132 (ttm170) cc_final: 0.6549 (ttm170) REVERT: a 115 LYS cc_start: 0.7512 (OUTLIER) cc_final: 0.7107 (tttt) REVERT: a 120 ASN cc_start: 0.8160 (OUTLIER) cc_final: 0.7613 (t0) REVERT: a 135 GLU cc_start: 0.7790 (tm-30) cc_final: 0.7531 (tm-30) REVERT: b 47 MET cc_start: 0.8723 (mtt) cc_final: 0.8231 (mtt) REVERT: b 55 GLU cc_start: 0.7746 (mm-30) cc_final: 0.7390 (mt-10) REVERT: b 59 GLU cc_start: 0.7627 (tm-30) cc_final: 0.7288 (pt0) REVERT: b 66 LYS cc_start: 0.7905 (mtpt) cc_final: 0.7535 (mttt) REVERT: b 120 GLN cc_start: 0.7944 (OUTLIER) cc_final: 0.6845 (mp-120) REVERT: b 142 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7796 (mtpp) REVERT: b 164 ASP cc_start: 0.7301 (t0) cc_final: 0.6745 (t0) REVERT: b 180 LYS cc_start: 0.7539 (OUTLIER) cc_final: 0.7251 (pttm) REVERT: b 185 ARG cc_start: 0.7426 (ttt90) cc_final: 0.6363 (ttp-110) REVERT: b 191 ASP cc_start: 0.7101 (m-30) cc_final: 0.6537 (t0) REVERT: b 193 ASP cc_start: 0.7940 (m-30) cc_final: 0.7380 (t0) REVERT: b 202 LYS cc_start: 0.8245 (mtmm) cc_final: 0.7963 (mtpt) REVERT: b 212 LYS cc_start: 0.6922 (tppt) cc_final: 0.6646 (ttmm) REVERT: b 230 GLU cc_start: 0.8508 (tm-30) cc_final: 0.8237 (tm-30) REVERT: b 232 MET cc_start: 0.5826 (mtp) cc_final: 0.5620 (mtp) REVERT: b 233 ASN cc_start: 0.7377 (OUTLIER) cc_final: 0.6906 (m-40) REVERT: b 254 MET cc_start: 0.8356 (mtp) cc_final: 0.8038 (mtt) REVERT: b 316 GLU cc_start: 0.6824 (OUTLIER) cc_final: 0.5920 (tm-30) REVERT: b 334 LYS cc_start: 0.6932 (mttp) cc_final: 0.6586 (mmtm) REVERT: b 375 THR cc_start: 0.8286 (p) cc_final: 0.7917 (t) REVERT: b 427 TRP cc_start: 0.7070 (p90) cc_final: 0.6775 (p90) REVERT: b 452 LYS cc_start: 0.7574 (ttmt) cc_final: 0.7198 (mtpt) REVERT: b 506 GLU cc_start: 0.7344 (tm-30) cc_final: 0.6708 (mt-10) REVERT: b 528 PHE cc_start: 0.8509 (t80) cc_final: 0.8084 (t80) REVERT: b 533 GLU cc_start: 0.7863 (tp30) cc_final: 0.7196 (tp30) REVERT: b 542 MET cc_start: 0.8109 (mmm) cc_final: 0.7757 (mtt) REVERT: b 554 ARG cc_start: 0.7646 (mtp-110) cc_final: 0.7221 (mtt180) REVERT: b 585 GLN cc_start: 0.7348 (OUTLIER) cc_final: 0.6577 (tt0) REVERT: b 587 ASP cc_start: 0.7922 (OUTLIER) cc_final: 0.7554 (p0) REVERT: b 610 ARG cc_start: 0.6542 (OUTLIER) cc_final: 0.5953 (mtm110) REVERT: b 634 LEU cc_start: 0.8270 (OUTLIER) cc_final: 0.8029 (mt) REVERT: c 35 ARG cc_start: 0.7438 (mtm-85) cc_final: 0.7028 (mtp180) REVERT: c 36 GLN cc_start: 0.7797 (mt0) cc_final: 0.7513 (mt0) REVERT: c 38 LYS cc_start: 0.7992 (mttm) cc_final: 0.7712 (mttm) REVERT: c 66 LYS cc_start: 0.7188 (mppt) cc_final: 0.6677 (tttt) REVERT: c 71 GLN cc_start: 0.8958 (OUTLIER) cc_final: 0.8508 (mp10) REVERT: d 27 LYS cc_start: 0.7906 (mttt) cc_final: 0.7605 (mtpp) REVERT: d 35 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7810 (tt0) REVERT: d 38 LYS cc_start: 0.7263 (tttt) cc_final: 0.6982 (mttp) REVERT: d 78 LYS cc_start: 0.6842 (mttt) cc_final: 0.6597 (mttt) REVERT: e 19 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.7658 (ttm170) REVERT: e 27 ARG cc_start: 0.8613 (OUTLIER) cc_final: 0.8349 (ptt180) REVERT: e 87 MET cc_start: 0.7861 (mpm) cc_final: 0.7376 (mpp) REVERT: e 126 LEU cc_start: 0.7195 (OUTLIER) cc_final: 0.6519 (mm) REVERT: f 10 LYS cc_start: 0.8111 (OUTLIER) cc_final: 0.7900 (ptpp) REVERT: f 21 ARG cc_start: 0.8079 (mtt90) cc_final: 0.7770 (mmm-85) REVERT: f 62 SER cc_start: 0.6984 (t) cc_final: 0.6498 (p) REVERT: f 67 MET cc_start: 0.8747 (mtt) cc_final: 0.8526 (mtp) REVERT: f 92 LYS cc_start: 0.7785 (ttmt) cc_final: 0.7031 (ptmt) REVERT: f 105 SER cc_start: 0.8316 (t) cc_final: 0.7811 (p) REVERT: g 21 LYS cc_start: 0.7149 (ttmt) cc_final: 0.6490 (tttp) REVERT: g 24 LYS cc_start: 0.7456 (OUTLIER) cc_final: 0.7100 (ttpt) REVERT: g 49 SER cc_start: 0.8404 (OUTLIER) cc_final: 0.7942 (p) REVERT: g 96 GLU cc_start: 0.8364 (mm-30) cc_final: 0.7746 (mm-30) REVERT: g 98 GLN cc_start: 0.7829 (OUTLIER) cc_final: 0.7448 (tt0) REVERT: h 8 GLU cc_start: 0.8372 (mt-10) cc_final: 0.7874 (pt0) REVERT: h 9 LEU cc_start: 0.8594 (mt) cc_final: 0.8380 (mp) REVERT: h 44 ILE cc_start: 0.8872 (tt) cc_final: 0.8394 (mt) REVERT: h 60 GLU cc_start: 0.8115 (tt0) cc_final: 0.7799 (tt0) REVERT: h 89 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.8015 (mtm110) REVERT: h 102 GLU cc_start: 0.7687 (OUTLIER) cc_final: 0.7238 (tp30) REVERT: h 107 LYS cc_start: 0.7302 (tppp) cc_final: 0.6669 (tmtt) REVERT: i 12 ASN cc_start: 0.7461 (m-40) cc_final: 0.7117 (m-40) REVERT: i 66 GLU cc_start: 0.6965 (pp20) cc_final: 0.6590 (pp20) REVERT: i 76 ARG cc_start: 0.7303 (OUTLIER) cc_final: 0.6588 (mmt180) REVERT: j 5 THR cc_start: 0.8691 (OUTLIER) cc_final: 0.8404 (m) REVERT: j 17 THR cc_start: 0.8623 (OUTLIER) cc_final: 0.8356 (p) REVERT: j 20 ASN cc_start: 0.8803 (m-40) cc_final: 0.8539 (m-40) REVERT: j 24 ARG cc_start: 0.8712 (OUTLIER) cc_final: 0.8003 (ttt-90) REVERT: j 25 ARG cc_start: 0.8876 (OUTLIER) cc_final: 0.8669 (tpt-90) REVERT: j 68 LYS cc_start: 0.8515 (mtpp) cc_final: 0.8228 (mtpp) REVERT: j 75 LYS cc_start: 0.8302 (ttpp) cc_final: 0.8030 (ttpp) REVERT: k 7 ASP cc_start: 0.8154 (OUTLIER) cc_final: 0.7675 (p0) REVERT: k 39 ARG cc_start: 0.6821 (ttt-90) cc_final: 0.6406 (tpp80) REVERT: l 21 ARG cc_start: 0.8935 (OUTLIER) cc_final: 0.7719 (ppp-140) REVERT: l 46 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.7733 (mtt180) REVERT: m 27 GLU cc_start: 0.7895 (tt0) cc_final: 0.7056 (tp30) REVERT: m 32 ASP cc_start: 0.6576 (OUTLIER) cc_final: 0.6161 (m-30) REVERT: m 36 VAL cc_start: 0.7558 (t) cc_final: 0.7258 (m) REVERT: m 46 LYS cc_start: 0.7172 (mmtp) cc_final: 0.6683 (mttt) REVERT: m 47 GLU cc_start: 0.7813 (pt0) cc_final: 0.7315 (pm20) REVERT: m 75 ARG cc_start: 0.7458 (mtt180) cc_final: 0.6472 (mtt90) REVERT: m 148 LYS cc_start: 0.7598 (OUTLIER) cc_final: 0.7162 (mptt) REVERT: m 152 LEU cc_start: 0.6607 (OUTLIER) cc_final: 0.5996 (mp) REVERT: m 162 LYS cc_start: 0.7845 (ttmm) cc_final: 0.7257 (tptp) REVERT: m 199 LYS cc_start: 0.6691 (OUTLIER) cc_final: 0.6317 (ttpp) REVERT: m 238 ARG cc_start: 0.6626 (ttp-170) cc_final: 0.6315 (mtp180) REVERT: m 263 ASP cc_start: 0.8100 (OUTLIER) cc_final: 0.6066 (m-30) REVERT: m 308 GLN cc_start: 0.7056 (OUTLIER) cc_final: 0.6679 (tp40) REVERT: m 313 ARG cc_start: 0.7086 (mmm160) cc_final: 0.6727 (mmt90) REVERT: m 337 LYS cc_start: 0.8029 (ttpt) cc_final: 0.7258 (tptt) REVERT: m 342 GLN cc_start: 0.8679 (mm-40) cc_final: 0.6788 (pt0) REVERT: m 349 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.5582 (tm-30) REVERT: m 350 THR cc_start: 0.8286 (t) cc_final: 0.8082 (p) REVERT: m 459 ARG cc_start: 0.7988 (OUTLIER) cc_final: 0.6310 (mpt180) REVERT: m 467 LEU cc_start: 0.8113 (mt) cc_final: 0.7858 (mm) REVERT: n 5 LYS cc_start: 0.7248 (mptt) cc_final: 0.6948 (mtmt) REVERT: n 49 LYS cc_start: 0.6658 (mttt) cc_final: 0.6360 (mtpt) REVERT: n 54 LYS cc_start: 0.7138 (mtmt) cc_final: 0.6387 (tttt) REVERT: n 120 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7266 (tm-30) REVERT: n 130 ARG cc_start: 0.7829 (tmm160) cc_final: 0.7288 (ttm110) REVERT: n 177 ARG cc_start: 0.7601 (mmt-90) cc_final: 0.7329 (mmt-90) REVERT: n 187 TYR cc_start: 0.7961 (m-80) cc_final: 0.7742 (m-10) REVERT: n 195 GLU cc_start: 0.7508 (mt-10) cc_final: 0.6963 (mt-10) REVERT: n 216 ARG cc_start: 0.6928 (mmt180) cc_final: 0.5475 (mtm180) REVERT: n 230 HIS cc_start: 0.6975 (OUTLIER) cc_final: 0.6107 (t70) REVERT: n 252 LYS cc_start: 0.7433 (mttt) cc_final: 0.7215 (tppt) REVERT: n 390 GLU cc_start: 0.7320 (tp30) cc_final: 0.6274 (tt0) REVERT: n 393 MET cc_start: 0.7842 (mmp) cc_final: 0.6477 (tmm) REVERT: n 404 MET cc_start: 0.7878 (mpt) cc_final: 0.7511 (mpp) REVERT: n 424 ARG cc_start: 0.7270 (OUTLIER) cc_final: 0.6964 (mtm180) REVERT: n 445 ASN cc_start: 0.7620 (t0) cc_final: 0.7004 (p0) REVERT: o 119 GLU cc_start: 0.6768 (OUTLIER) cc_final: 0.6408 (tm-30) REVERT: o 163 GLN cc_start: 0.7067 (mm110) cc_final: 0.6733 (mm-40) REVERT: o 177 TYR cc_start: 0.6676 (t80) cc_final: 0.6466 (t80) REVERT: o 204 HIS cc_start: 0.5996 (OUTLIER) cc_final: 0.5690 (p-80) REVERT: p 27 LYS cc_start: 0.7541 (tttm) cc_final: 0.7337 (tttm) REVERT: p 49 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.7580 (ttt180) REVERT: p 61 LYS cc_start: 0.7553 (mmtt) cc_final: 0.7023 (tttp) REVERT: p 88 GLU cc_start: 0.6088 (OUTLIER) cc_final: 0.5750 (mp0) REVERT: q 228 ASN cc_start: 0.7977 (t0) cc_final: 0.7108 (t0) REVERT: q 257 LYS cc_start: 0.8227 (tttm) cc_final: 0.7932 (ttpt) REVERT: q 382 LYS cc_start: 0.5561 (mtmt) cc_final: 0.5336 (mtmt) REVERT: q 442 LYS cc_start: 0.7252 (mttt) cc_final: 0.6396 (tttt) REVERT: r 5 ASP cc_start: 0.8525 (p0) cc_final: 0.8015 (p0) REVERT: r 22 GLU cc_start: 0.6441 (mt-10) cc_final: 0.5925 (tt0) REVERT: r 23 ARG cc_start: 0.6959 (mpt180) cc_final: 0.6575 (mpt180) REVERT: r 34 LYS cc_start: 0.7504 (mttt) cc_final: 0.7019 (mmmt) REVERT: r 53 LYS cc_start: 0.7531 (mttt) cc_final: 0.7038 (mttm) REVERT: r 57 GLU cc_start: 0.7441 (mp0) cc_final: 0.6698 (mp0) REVERT: r 69 GLU cc_start: 0.7656 (mt-10) cc_final: 0.7380 (tm-30) REVERT: r 95 GLU cc_start: 0.7497 (mt-10) cc_final: 0.7294 (pm20) REVERT: r 141 LYS cc_start: 0.8307 (mttp) cc_final: 0.7550 (mmtm) REVERT: r 164 ARG cc_start: 0.6383 (OUTLIER) cc_final: 0.6145 (mpt180) REVERT: r 168 MET cc_start: 0.8139 (mmt) cc_final: 0.7879 (mmt) REVERT: r 169 GLU cc_start: 0.8611 (tt0) cc_final: 0.7845 (tt0) REVERT: r 211 GLN cc_start: 0.8264 (OUTLIER) cc_final: 0.7926 (mt0) REVERT: r 222 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7815 (tm-30) REVERT: r 252 ASP cc_start: 0.7987 (p0) cc_final: 0.7504 (p0) REVERT: s 4 ARG cc_start: 0.7330 (mtt180) cc_final: 0.6678 (mtt90) REVERT: s 7 GLN cc_start: 0.8536 (mm110) cc_final: 0.8295 (mm-40) REVERT: s 33 MET cc_start: 0.6088 (OUTLIER) cc_final: 0.5508 (tmm) REVERT: s 46 LYS cc_start: 0.6142 (tttt) cc_final: 0.5118 (ttpp) REVERT: t 41 ARG cc_start: 0.6544 (mtt180) cc_final: 0.6118 (mtm-85) REVERT: t 146 ARG cc_start: 0.7552 (OUTLIER) cc_final: 0.7240 (tpt-90) REVERT: t 203 SER cc_start: 0.7899 (OUTLIER) cc_final: 0.7685 (p) REVERT: t 214 ILE cc_start: 0.7679 (mm) cc_final: 0.7474 (mm) REVERT: t 216 TYR cc_start: 0.5319 (OUTLIER) cc_final: 0.4760 (t80) REVERT: t 248 GLU cc_start: 0.7606 (mp0) cc_final: 0.7313 (mp0) REVERT: t 272 LYS cc_start: 0.7823 (mttt) cc_final: 0.7114 (tttp) REVERT: u 27 LYS cc_start: 0.7326 (OUTLIER) cc_final: 0.6515 (mtpt) REVERT: u 93 MET cc_start: 0.8387 (mtm) cc_final: 0.8154 (mtp) REVERT: u 117 GLU cc_start: 0.7389 (mt-10) cc_final: 0.7045 (tt0) REVERT: u 118 LYS cc_start: 0.7309 (mtmt) cc_final: 0.6843 (tptt) REVERT: u 123 ASP cc_start: 0.7343 (m-30) cc_final: 0.6952 (m-30) REVERT: u 147 LYS cc_start: 0.6659 (mtpt) cc_final: 0.6276 (mmtm) REVERT: v 60 PHE cc_start: 0.1999 (OUTLIER) cc_final: 0.0573 (m-80) REVERT: v 98 ASN cc_start: 0.6915 (m-40) cc_final: 0.6492 (m-40) REVERT: v 123 LYS cc_start: 0.6874 (mmtt) cc_final: 0.6616 (mmmt) REVERT: v 129 LYS cc_start: 0.7605 (tttt) cc_final: 0.6967 (tppt) REVERT: v 168 GLU cc_start: 0.6773 (mm-30) cc_final: 0.6440 (mp0) REVERT: v 171 ASP cc_start: 0.8159 (OUTLIER) cc_final: 0.7932 (p0) REVERT: v 207 LYS cc_start: 0.6912 (OUTLIER) cc_final: 0.5961 (mttm) REVERT: v 213 GLN cc_start: 0.4993 (mt0) cc_final: 0.4736 (mp10) REVERT: v 218 LEU cc_start: 0.7792 (mt) cc_final: 0.7472 (mp) REVERT: v 222 GLU cc_start: 0.6643 (mt-10) cc_final: 0.6204 (pt0) REVERT: v 232 PHE cc_start: 0.7559 (m-80) cc_final: 0.7072 (m-80) REVERT: v 266 ASP cc_start: 0.7266 (t70) cc_final: 0.6743 (t0) REVERT: v 285 LEU cc_start: 0.6720 (OUTLIER) cc_final: 0.6324 (tp) REVERT: w 14 GLU cc_start: 0.8042 (pt0) cc_final: 0.7247 (tp30) REVERT: w 45 ARG cc_start: 0.6470 (ttp80) cc_final: 0.6264 (ttp80) REVERT: w 55 ARG cc_start: 0.7000 (tmm160) cc_final: 0.6318 (tmm160) REVERT: w 59 GLN cc_start: 0.7070 (tm-30) cc_final: 0.6597 (tm-30) REVERT: w 74 THR cc_start: 0.7882 (p) cc_final: 0.7558 (t) REVERT: w 111 MET cc_start: 0.7619 (mpt) cc_final: 0.6632 (mmm) REVERT: w 128 ARG cc_start: 0.5789 (ttt-90) cc_final: 0.5172 (ttt-90) REVERT: w 132 MET cc_start: 0.8232 (mtm) cc_final: 0.7975 (mmm) REVERT: w 140 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7531 (mp0) REVERT: w 144 LYS cc_start: 0.8393 (tptp) cc_final: 0.7943 (ttpt) REVERT: w 181 ARG cc_start: 0.6898 (mtt180) cc_final: 0.6190 (mtm110) REVERT: x 11 LYS cc_start: 0.8046 (mttt) cc_final: 0.7267 (ptmt) REVERT: x 142 HIS cc_start: 0.6385 (OUTLIER) cc_final: 0.5166 (p90) REVERT: x 159 MET cc_start: 0.7160 (tmm) cc_final: 0.6748 (tmm) REVERT: x 179 MET cc_start: 0.6716 (ttp) cc_final: 0.6291 (ttm) REVERT: x 180 HIS cc_start: 0.6123 (m90) cc_final: 0.5801 (m-70) REVERT: x 208 ASN cc_start: 0.8079 (m-40) cc_final: 0.7584 (m-40) REVERT: x 272 TYR cc_start: 0.5858 (OUTLIER) cc_final: 0.5223 (p90) REVERT: x 299 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.7282 (ptp-110) REVERT: x 323 VAL cc_start: 0.8386 (t) cc_final: 0.8158 (p) REVERT: x 358 GLU cc_start: 0.7795 (tt0) cc_final: 0.7133 (tp30) REVERT: x 398 MET cc_start: 0.8343 (mtt) cc_final: 0.8084 (mtm) REVERT: x 404 LEU cc_start: 0.7202 (OUTLIER) cc_final: 0.6940 (pt) REVERT: x 465 ASP cc_start: 0.6970 (p0) cc_final: 0.6739 (p0) REVERT: y 1 MET cc_start: 0.4955 (mmt) cc_final: 0.4461 (mmt) REVERT: y 78 ASP cc_start: 0.7674 (m-30) cc_final: 0.7237 (m-30) REVERT: y 123 ARG cc_start: 0.5960 (ttt-90) cc_final: 0.5684 (ttm-80) REVERT: y 139 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.7488 (mmm160) REVERT: y 209 ASP cc_start: 0.8481 (OUTLIER) cc_final: 0.7866 (m-30) REVERT: y 223 ARG cc_start: 0.7756 (mtm110) cc_final: 0.7432 (ttm-80) REVERT: y 238 ASP cc_start: 0.7119 (m-30) cc_final: 0.6397 (p0) REVERT: 4 71 PHE cc_start: 0.7652 (t80) cc_final: 0.7308 (t80) REVERT: 4 75 ARG cc_start: 0.7662 (mmp-170) cc_final: 0.7148 (mmm160) REVERT: 4 83 LYS cc_start: 0.5675 (mmtt) cc_final: 0.5140 (mttt) REVERT: 4 107 GLU cc_start: 0.6450 (OUTLIER) cc_final: 0.5975 (mp0) REVERT: 4 152 SER cc_start: 0.8104 (t) cc_final: 0.7569 (p) REVERT: 4 158 MET cc_start: 0.5041 (ptm) cc_final: 0.4761 (ptm) REVERT: 4 176 LEU cc_start: 0.7219 (tp) cc_final: 0.6875 (tt) REVERT: 4 191 MET cc_start: 0.6947 (tpp) cc_final: 0.6689 (tpp) REVERT: 4 221 GLN cc_start: 0.6445 (mt0) cc_final: 0.6034 (tm-30) REVERT: 4 248 ARG cc_start: 0.7378 (tmt-80) cc_final: 0.6577 (tpm170) REVERT: 4 250 PHE cc_start: 0.7468 (m-80) cc_final: 0.7129 (m-80) REVERT: 4 323 MET cc_start: 0.7687 (mmm) cc_final: 0.5741 (tpp) REVERT: 4 331 LYS cc_start: 0.7624 (OUTLIER) cc_final: 0.7005 (mmtp) REVERT: 4 347 SER cc_start: 0.7325 (m) cc_final: 0.6946 (t) REVERT: 4 384 LYS cc_start: 0.7645 (mttm) cc_final: 0.7076 (mmmt) REVERT: 4 388 TYR cc_start: 0.8144 (m-80) cc_final: 0.7824 (m-80) REVERT: 4 441 ARG cc_start: 0.6997 (mmt180) cc_final: 0.6075 (mmm160) REVERT: 5 61 LEU cc_start: 0.7742 (OUTLIER) cc_final: 0.7523 (mt) REVERT: 5 65 LYS cc_start: 0.6858 (ttpt) cc_final: 0.6487 (ptpt) REVERT: 5 82 ARG cc_start: 0.3856 (ptm160) cc_final: 0.3603 (ptm160) REVERT: 5 94 ARG cc_start: 0.5641 (tpp-160) cc_final: 0.5123 (ptt90) outliers start: 685 outliers final: 465 residues processed: 2284 average time/residue: 1.4077 time to fit residues: 5507.5669 Evaluate side-chains 2292 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 565 poor density : 1727 time to evaluate : 8.662 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 117 GLU Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 74 GLU Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 173 GLN Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 375 GLU Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 37 THR Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 220 ARG Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 40 HIS Chi-restraints excluded: chain D residue 81 HIS Chi-restraints excluded: chain D residue 117 GLU Chi-restraints excluded: chain D residue 142 PHE Chi-restraints excluded: chain D residue 155 THR Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 222 LEU Chi-restraints excluded: chain D residue 279 LYS Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 30 ARG Chi-restraints excluded: chain F residue 46 GLU Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 78 GLU Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain G residue 30 THR Chi-restraints excluded: chain G residue 57 ARG Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 202 GLU Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain G residue 213 LYS Chi-restraints excluded: chain G residue 218 ILE Chi-restraints excluded: chain G residue 248 LYS Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 19 ASP Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 54 CYS Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 116 LYS Chi-restraints excluded: chain I residue 118 SER Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 52 TYR Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 150 ASN Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain K residue 44 LEU Chi-restraints excluded: chain K residue 149 ILE Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 223 THR Chi-restraints excluded: chain K residue 237 LYS Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain K residue 276 ILE Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 136 GLU Chi-restraints excluded: chain M residue 37 GLU Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 80 THR Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 123 GLN Chi-restraints excluded: chain N residue 198 SER Chi-restraints excluded: chain O residue 4 GLU Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 144 SER Chi-restraints excluded: chain O residue 148 LYS Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 164 SER Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 66 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 94 LEU Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 136 ASN Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 42 ARG Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 76 SER Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 13 ILE Chi-restraints excluded: chain V residue 83 LYS Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 57 ARG Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 126 ARG Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 160 SER Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain X residue 29 SER Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 38 LEU Chi-restraints excluded: chain X residue 68 THR Chi-restraints excluded: chain X residue 76 VAL Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 4 GLN Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 62 SER Chi-restraints excluded: chain Y residue 70 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 55 LYS Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 95 VAL Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 106 GLN Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 70 LYS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 91 LEU Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 32 VAL Chi-restraints excluded: chain b residue 33 ILE Chi-restraints excluded: chain b residue 98 ILE Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 316 GLU Chi-restraints excluded: chain b residue 317 ILE Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 344 ILE Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 374 ARG Chi-restraints excluded: chain b residue 405 GLU Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 489 ILE Chi-restraints excluded: chain b residue 525 THR Chi-restraints excluded: chain b residue 538 LEU Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 610 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 11 ASN Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 71 GLN Chi-restraints excluded: chain c residue 75 ASN Chi-restraints excluded: chain c residue 76 GLU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 31 ARG Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain e residue 19 ARG Chi-restraints excluded: chain e residue 27 ARG Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 39 ASP Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 10 LYS Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 24 LYS Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain h residue 64 GLU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain h residue 94 LYS Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 72 VAL Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 24 ARG Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain k residue 7 ASP Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain l residue 6 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 46 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 152 LEU Chi-restraints excluded: chain m residue 195 THR Chi-restraints excluded: chain m residue 199 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 220 ASP Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 239 CYS Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 262 CYS Chi-restraints excluded: chain m residue 263 ASP Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 300 ILE Chi-restraints excluded: chain m residue 308 GLN Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 315 GLN Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 321 ILE Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 385 ARG Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 426 GLU Chi-restraints excluded: chain m residue 450 SER Chi-restraints excluded: chain m residue 459 ARG Chi-restraints excluded: chain n residue 19 SER Chi-restraints excluded: chain n residue 50 LYS Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 104 ARG Chi-restraints excluded: chain n residue 120 GLU Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 351 LYS Chi-restraints excluded: chain n residue 375 ILE Chi-restraints excluded: chain n residue 424 ARG Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 108 SER Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 122 LEU Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 49 ARG Chi-restraints excluded: chain p residue 54 ILE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain q residue 179 VAL Chi-restraints excluded: chain q residue 198 SER Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 238 ILE Chi-restraints excluded: chain q residue 246 LYS Chi-restraints excluded: chain q residue 262 ILE Chi-restraints excluded: chain q residue 403 SER Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain r residue 92 LEU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 164 ARG Chi-restraints excluded: chain r residue 166 VAL Chi-restraints excluded: chain r residue 206 SER Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 222 GLU Chi-restraints excluded: chain r residue 223 VAL Chi-restraints excluded: chain r residue 227 GLU Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 259 LEU Chi-restraints excluded: chain s residue 33 MET Chi-restraints excluded: chain s residue 64 ILE Chi-restraints excluded: chain t residue 36 LEU Chi-restraints excluded: chain t residue 45 ILE Chi-restraints excluded: chain t residue 95 SER Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 146 ARG Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 164 SER Chi-restraints excluded: chain t residue 173 THR Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain t residue 216 TYR Chi-restraints excluded: chain t residue 225 HIS Chi-restraints excluded: chain t residue 238 GLN Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 282 SER Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain u residue 110 ASN Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 64 ASN Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 186 ILE Chi-restraints excluded: chain v residue 198 ASN Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain v residue 285 LEU Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 129 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 193 SER Chi-restraints excluded: chain x residue 233 THR Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 274 MET Chi-restraints excluded: chain x residue 299 ARG Chi-restraints excluded: chain x residue 306 ILE Chi-restraints excluded: chain x residue 340 ASP Chi-restraints excluded: chain x residue 382 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 408 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 454 SER Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 491 THR Chi-restraints excluded: chain x residue 497 ASP Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 90 ASP Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 139 ARG Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 147 LEU Chi-restraints excluded: chain y residue 169 ASP Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 209 ASP Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 228 GLN Chi-restraints excluded: chain z residue 5 LEU Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain 4 residue 33 GLN Chi-restraints excluded: chain 4 residue 36 GLN Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 89 ILE Chi-restraints excluded: chain 4 residue 107 GLU Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 127 SER Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 132 THR Chi-restraints excluded: chain 4 residue 159 VAL Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 218 ILE Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 225 THR Chi-restraints excluded: chain 4 residue 227 VAL Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 310 VAL Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 331 LYS Chi-restraints excluded: chain 4 residue 349 LYS Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 411 SER Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 475 LEU Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 507 ILE Chi-restraints excluded: chain 4 residue 530 LYS Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 541 HIS Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 61 LEU Chi-restraints excluded: chain 5 residue 92 TYR Chi-restraints excluded: chain 5 residue 102 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 443 optimal weight: 9.9990 chunk 1186 optimal weight: 9.9990 chunk 260 optimal weight: 2.9990 chunk 773 optimal weight: 0.2980 chunk 325 optimal weight: 30.0000 chunk 1318 optimal weight: 40.0000 chunk 1094 optimal weight: 10.0000 chunk 610 optimal weight: 0.8980 chunk 109 optimal weight: 9.9990 chunk 436 optimal weight: 30.0000 chunk 692 optimal weight: 9.9990 overall best weight: 4.8386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 32 GLN D 244 HIS F 146 GLN F 159 GLN ** F 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 33 ASN G 155 ASN G 191 ASN ** H 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 102 GLN ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 25 ASN U 88 GLN Y 98 ASN ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 304 GLN ** b 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 260 ASN ** n 430 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 113 GLN o 204 HIS p 25 GLN ** q 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 34 GLN ** t 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 291 GLN v 99 ASN ** v 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 238 HIS w 151 ASN ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 187 ASN ** 4 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7570 moved from start: 0.4024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 166688 Z= 0.319 Angle : 0.694 16.195 241520 Z= 0.356 Chirality : 0.042 0.308 29759 Planarity : 0.005 0.081 17975 Dihedral : 23.570 179.769 64475 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 9.59 Ramachandran Plot: Outliers : 0.81 % Allowed : 6.80 % Favored : 92.39 % Rotamer: Outliers : 8.18 % Allowed : 21.25 % Favored : 70.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.31 % Twisted Proline : 0.24 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.20 (0.08), residues: 10349 helix: 0.61 (0.08), residues: 3792 sheet: -0.70 (0.13), residues: 1446 loop : -1.97 (0.08), residues: 5111 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP w 158 HIS 0.029 0.001 HIS D 81 PHE 0.028 0.002 PHE D 185 TYR 0.027 0.002 TYR Y 74 ARG 0.008 0.001 ARG r 62 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2496 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 739 poor density : 1757 time to evaluate : 7.898 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: A 28 LYS cc_start: 0.7763 (mttm) cc_final: 0.7504 (mtmt) REVERT: A 36 GLU cc_start: 0.7315 (OUTLIER) cc_final: 0.6903 (mt-10) REVERT: A 51 ASP cc_start: 0.8048 (t70) cc_final: 0.7651 (t70) REVERT: A 71 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8467 (mt) REVERT: A 72 ARG cc_start: 0.7110 (mtm110) cc_final: 0.6574 (mmp-170) REVERT: A 147 ARG cc_start: 0.7880 (ttt180) cc_final: 0.7403 (ttp-110) REVERT: A 181 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.8057 (pttp) REVERT: A 204 MET cc_start: 0.5421 (mtt) cc_final: 0.4797 (mtp) REVERT: B 50 LYS cc_start: 0.8188 (OUTLIER) cc_final: 0.6775 (tptt) REVERT: B 74 GLU cc_start: 0.8168 (OUTLIER) cc_final: 0.7760 (pm20) REVERT: B 112 ASP cc_start: 0.6856 (t0) cc_final: 0.6393 (t0) REVERT: B 160 VAL cc_start: 0.8720 (t) cc_final: 0.8509 (p) REVERT: B 196 ARG cc_start: 0.7586 (tpm170) cc_final: 0.7091 (ttm-80) REVERT: B 236 LYS cc_start: 0.7919 (ttmt) cc_final: 0.7559 (tttp) REVERT: B 287 LYS cc_start: 0.6491 (mtpp) cc_final: 0.6209 (mtpt) REVERT: B 302 LYS cc_start: 0.8406 (mtpp) cc_final: 0.8030 (mmtm) REVERT: C 74 ILE cc_start: 0.8370 (mp) cc_final: 0.7979 (tp) REVERT: C 93 MET cc_start: 0.9203 (OUTLIER) cc_final: 0.8600 (ptp) REVERT: C 220 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.6982 (ptp90) REVERT: C 304 GLN cc_start: 0.7245 (tt0) cc_final: 0.7000 (mp10) REVERT: C 350 LYS cc_start: 0.6179 (mptt) cc_final: 0.5979 (ttmt) REVERT: C 357 GLU cc_start: 0.7358 (mt-10) cc_final: 0.6982 (mm-30) REVERT: D 20 PHE cc_start: 0.6981 (m-80) cc_final: 0.6730 (m-80) REVERT: D 25 GLU cc_start: 0.6104 (tp30) cc_final: 0.5638 (tt0) REVERT: D 48 LYS cc_start: 0.6630 (OUTLIER) cc_final: 0.6359 (mmmm) REVERT: D 117 GLU cc_start: 0.5327 (OUTLIER) cc_final: 0.4979 (mp0) REVERT: D 143 LYS cc_start: 0.8320 (ptpt) cc_final: 0.7713 (tptt) REVERT: D 194 LEU cc_start: 0.7006 (OUTLIER) cc_final: 0.6792 (mp) REVERT: D 208 MET cc_start: 0.6172 (mtp) cc_final: 0.5578 (mtm) REVERT: D 223 PHE cc_start: 0.6965 (m-80) cc_final: 0.5698 (m-80) REVERT: E 101 PHE cc_start: 0.5953 (OUTLIER) cc_final: 0.5528 (p90) REVERT: E 104 GLU cc_start: 0.8166 (tt0) cc_final: 0.7429 (tm-30) REVERT: E 175 LYS cc_start: 0.7489 (tttt) cc_final: 0.6956 (tppt) REVERT: F 46 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7532 (mm-30) REVERT: F 52 GLN cc_start: 0.7944 (tp40) cc_final: 0.7737 (tp40) REVERT: F 53 LYS cc_start: 0.7793 (tttm) cc_final: 0.7276 (ttpt) REVERT: F 68 ASP cc_start: 0.7136 (m-30) cc_final: 0.6883 (m-30) REVERT: F 100 ARG cc_start: 0.7454 (ttp-170) cc_final: 0.7219 (ttp80) REVERT: G 47 SER cc_start: 0.8816 (t) cc_final: 0.8549 (p) REVERT: G 57 ARG cc_start: 0.7980 (OUTLIER) cc_final: 0.7549 (ttp-110) REVERT: G 62 LYS cc_start: 0.7393 (ttpt) cc_final: 0.7030 (ttmm) REVERT: G 63 LYS cc_start: 0.8175 (OUTLIER) cc_final: 0.7778 (tptp) REVERT: G 171 LYS cc_start: 0.7726 (tptt) cc_final: 0.7253 (mtmt) REVERT: G 206 GLU cc_start: 0.8319 (pp20) cc_final: 0.7486 (pp20) REVERT: G 208 GLU cc_start: 0.8342 (tp30) cc_final: 0.7782 (pm20) REVERT: H 8 GLN cc_start: 0.8043 (mm-40) cc_final: 0.7688 (mm-40) REVERT: H 26 LYS cc_start: 0.7824 (ttmt) cc_final: 0.7454 (ttpp) REVERT: H 49 ASN cc_start: 0.8464 (p0) cc_final: 0.8109 (p0) REVERT: H 50 ASN cc_start: 0.8191 (m-40) cc_final: 0.7718 (t0) REVERT: H 58 HIS cc_start: 0.8382 (OUTLIER) cc_final: 0.7072 (m90) REVERT: H 89 LYS cc_start: 0.8341 (mttt) cc_final: 0.7961 (mtmt) REVERT: H 93 VAL cc_start: 0.8927 (OUTLIER) cc_final: 0.8539 (m) REVERT: H 102 ASN cc_start: 0.7955 (m-40) cc_final: 0.7384 (p0) REVERT: I 3 ARG cc_start: 0.6878 (OUTLIER) cc_final: 0.6477 (ttm-80) REVERT: I 14 ARG cc_start: 0.7554 (ttm-80) cc_final: 0.6810 (ttt90) REVERT: I 40 ASP cc_start: 0.5615 (t0) cc_final: 0.5378 (t70) REVERT: I 60 THR cc_start: 0.6222 (OUTLIER) cc_final: 0.5885 (p) REVERT: I 74 LYS cc_start: 0.7275 (mttt) cc_final: 0.6740 (mtpt) REVERT: I 107 GLU cc_start: 0.6726 (mt-10) cc_final: 0.6268 (mp0) REVERT: I 124 LYS cc_start: 0.6266 (mttt) cc_final: 0.5995 (mtpp) REVERT: J 7 ASN cc_start: 0.6217 (OUTLIER) cc_final: 0.5280 (p0) REVERT: J 9 MET cc_start: 0.6660 (tmm) cc_final: 0.6331 (ppp) REVERT: J 52 TYR cc_start: 0.4674 (OUTLIER) cc_final: 0.4285 (p90) REVERT: J 87 LYS cc_start: 0.5275 (tptt) cc_final: 0.4941 (tppt) REVERT: K 141 PHE cc_start: 0.7882 (t80) cc_final: 0.7239 (m-10) REVERT: K 147 GLU cc_start: 0.6967 (tt0) cc_final: 0.6073 (tt0) REVERT: L 9 ILE cc_start: 0.5369 (OUTLIER) cc_final: 0.4845 (tp) REVERT: L 12 ASN cc_start: 0.7120 (OUTLIER) cc_final: 0.6277 (p0) REVERT: L 23 LYS cc_start: 0.6073 (OUTLIER) cc_final: 0.5568 (tptm) REVERT: L 79 GLU cc_start: 0.7603 (mt-10) cc_final: 0.6857 (mt-10) REVERT: L 103 ASN cc_start: 0.7859 (OUTLIER) cc_final: 0.7561 (m110) REVERT: L 110 ASP cc_start: 0.7554 (m-30) cc_final: 0.7112 (m-30) REVERT: L 136 GLU cc_start: 0.8277 (OUTLIER) cc_final: 0.7948 (tm-30) REVERT: L 184 GLU cc_start: 0.8136 (tt0) cc_final: 0.7637 (tp30) REVERT: M 11 ASN cc_start: 0.7767 (t0) cc_final: 0.7538 (t0) REVERT: M 27 GLN cc_start: 0.7319 (mm-40) cc_final: 0.7039 (mm-40) REVERT: M 50 LYS cc_start: 0.7640 (tptp) cc_final: 0.7324 (mmmt) REVERT: M 102 LYS cc_start: 0.7338 (tppp) cc_final: 0.6908 (tppt) REVERT: N 15 GLN cc_start: 0.8130 (mm-40) cc_final: 0.7836 (mm-40) REVERT: N 24 ARG cc_start: 0.8104 (ttp80) cc_final: 0.7376 (ttt90) REVERT: N 75 VAL cc_start: 0.8513 (m) cc_final: 0.8313 (p) REVERT: N 97 SER cc_start: 0.7166 (OUTLIER) cc_final: 0.6956 (t) REVERT: N 124 ASP cc_start: 0.8342 (t70) cc_final: 0.8114 (t70) REVERT: N 192 LYS cc_start: 0.8268 (tttm) cc_final: 0.7908 (ttmt) REVERT: O 84 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8866 (tt) REVERT: O 116 LYS cc_start: 0.8904 (OUTLIER) cc_final: 0.8656 (tptt) REVERT: O 129 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8289 (mp) REVERT: O 134 LYS cc_start: 0.7555 (mtpp) cc_final: 0.7190 (mmtp) REVERT: P 64 ASN cc_start: 0.9078 (p0) cc_final: 0.8817 (p0) REVERT: P 112 LEU cc_start: 0.7696 (OUTLIER) cc_final: 0.7139 (mp) REVERT: P 131 ARG cc_start: 0.7602 (mmm-85) cc_final: 0.6887 (mmt-90) REVERT: P 140 GLU cc_start: 0.8846 (mt-10) cc_final: 0.8625 (mt-10) REVERT: P 153 LYS cc_start: 0.8032 (tptt) cc_final: 0.7533 (tmmt) REVERT: P 175 ARG cc_start: 0.7458 (ttp-170) cc_final: 0.7201 (ptm160) REVERT: P 179 GLN cc_start: 0.7478 (OUTLIER) cc_final: 0.7119 (mt0) REVERT: Q 20 LYS cc_start: 0.8216 (OUTLIER) cc_final: 0.7975 (tptm) REVERT: Q 50 LYS cc_start: 0.7661 (mmtp) cc_final: 0.7095 (tttm) REVERT: Q 73 GLN cc_start: 0.7027 (OUTLIER) cc_final: 0.6628 (mp10) REVERT: Q 90 ASP cc_start: 0.8227 (t0) cc_final: 0.7655 (t0) REVERT: Q 120 GLU cc_start: 0.7582 (pm20) cc_final: 0.7306 (pm20) REVERT: Q 135 GLN cc_start: 0.7732 (pm20) cc_final: 0.7485 (pm20) REVERT: R 10 LEU cc_start: 0.7709 (OUTLIER) cc_final: 0.7503 (mp) REVERT: R 19 LYS cc_start: 0.8076 (mtpt) cc_final: 0.7774 (mttm) REVERT: R 42 ARG cc_start: 0.8035 (OUTLIER) cc_final: 0.7568 (mtt90) REVERT: R 98 ARG cc_start: 0.8070 (OUTLIER) cc_final: 0.6999 (ttt180) REVERT: R 114 LYS cc_start: 0.7046 (mmtt) cc_final: 0.6783 (mtpp) REVERT: S 21 GLU cc_start: 0.8370 (mt-10) cc_final: 0.7470 (pp20) REVERT: S 23 LYS cc_start: 0.7021 (mtmt) cc_final: 0.6748 (mtpp) REVERT: S 44 PHE cc_start: 0.6915 (m-80) cc_final: 0.6482 (m-10) REVERT: S 47 LYS cc_start: 0.7226 (mttp) cc_final: 0.6907 (ttpt) REVERT: S 52 LYS cc_start: 0.6348 (mtmm) cc_final: 0.5884 (mmtt) REVERT: S 57 GLU cc_start: 0.9146 (OUTLIER) cc_final: 0.8722 (pt0) REVERT: S 89 ASN cc_start: 0.8252 (m-40) cc_final: 0.8004 (m-40) REVERT: S 104 GLU cc_start: 0.7294 (tp30) cc_final: 0.7067 (mt-10) REVERT: S 119 ARG cc_start: 0.6284 (OUTLIER) cc_final: 0.5804 (mtp-110) REVERT: T 64 VAL cc_start: 0.7895 (t) cc_final: 0.7523 (p) REVERT: T 120 LYS cc_start: 0.6263 (ttmt) cc_final: 0.5471 (ptmt) REVERT: T 131 GLN cc_start: 0.8024 (tp40) cc_final: 0.7802 (pt0) REVERT: T 136 ARG cc_start: 0.7464 (ptt90) cc_final: 0.7221 (ptt90) REVERT: U 13 LYS cc_start: 0.7357 (mtpt) cc_final: 0.6610 (ptpt) REVERT: U 67 SER cc_start: 0.7835 (t) cc_final: 0.7621 (t) REVERT: U 102 GLU cc_start: 0.7392 (mt-10) cc_final: 0.7011 (mt-10) REVERT: V 10 LYS cc_start: 0.7456 (ttpt) cc_final: 0.7066 (tptm) REVERT: V 14 SER cc_start: 0.8966 (m) cc_final: 0.8429 (t) REVERT: V 74 MET cc_start: 0.8738 (ptp) cc_final: 0.8316 (ptp) REVERT: V 83 LYS cc_start: 0.7324 (OUTLIER) cc_final: 0.6538 (tptm) REVERT: V 120 LYS cc_start: 0.6496 (mtpt) cc_final: 0.6216 (mtpt) REVERT: W 6 ARG cc_start: 0.7468 (OUTLIER) cc_final: 0.6745 (ttt-90) REVERT: W 22 ASN cc_start: 0.5914 (OUTLIER) cc_final: 0.5566 (t0) REVERT: W 29 GLU cc_start: 0.7423 (mt-10) cc_final: 0.6981 (mt-10) REVERT: W 57 ARG cc_start: 0.6235 (OUTLIER) cc_final: 0.5852 (mtm-85) REVERT: W 67 MET cc_start: 0.7241 (mtt) cc_final: 0.6970 (mtt) REVERT: W 114 GLU cc_start: 0.7402 (tp30) cc_final: 0.7192 (tp30) REVERT: W 126 ARG cc_start: 0.6089 (OUTLIER) cc_final: 0.4964 (mtt-85) REVERT: W 158 ILE cc_start: 0.7757 (mm) cc_final: 0.7297 (tp) REVERT: W 162 GLU cc_start: 0.7687 (tm-30) cc_final: 0.7239 (tt0) REVERT: W 167 ASN cc_start: 0.7778 (m-40) cc_final: 0.7491 (m-40) REVERT: W 205 GLN cc_start: 0.8497 (tp40) cc_final: 0.8217 (tm-30) REVERT: X 85 GLN cc_start: 0.8313 (tt0) cc_final: 0.7993 (tt0) REVERT: X 101 GLU cc_start: 0.7251 (tt0) cc_final: 0.6875 (tt0) REVERT: Y 46 LYS cc_start: 0.8067 (tttt) cc_final: 0.7717 (ttmt) REVERT: Y 55 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7339 (mp0) REVERT: Y 69 LYS cc_start: 0.7598 (tttp) cc_final: 0.7031 (tttm) REVERT: Y 127 GLU cc_start: 0.5522 (OUTLIER) cc_final: 0.5050 (pt0) REVERT: Z 15 ARG cc_start: 0.8447 (OUTLIER) cc_final: 0.7641 (mtt180) REVERT: Z 30 ASP cc_start: 0.8477 (t70) cc_final: 0.7750 (p0) REVERT: Z 56 LYS cc_start: 0.7572 (mttp) cc_final: 0.7174 (mmmt) REVERT: Z 85 TYR cc_start: 0.8137 (m-80) cc_final: 0.7769 (m-80) REVERT: Z 106 GLN cc_start: 0.8493 (OUTLIER) cc_final: 0.8251 (tt0) REVERT: Z 109 GLU cc_start: 0.8248 (mp0) cc_final: 0.7871 (mp0) REVERT: a 70 LYS cc_start: 0.7725 (OUTLIER) cc_final: 0.7422 (ttmt) REVERT: a 87 ARG cc_start: 0.7151 (ttm170) cc_final: 0.6504 (ttm170) REVERT: a 115 LYS cc_start: 0.7513 (OUTLIER) cc_final: 0.7101 (tttt) REVERT: a 120 ASN cc_start: 0.8078 (OUTLIER) cc_final: 0.7523 (t0) REVERT: a 133 LEU cc_start: 0.7737 (OUTLIER) cc_final: 0.7523 (tt) REVERT: a 135 GLU cc_start: 0.7780 (tm-30) cc_final: 0.7519 (tm-30) REVERT: b 47 MET cc_start: 0.8767 (mtt) cc_final: 0.8287 (mtt) REVERT: b 55 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7327 (mt-10) REVERT: b 59 GLU cc_start: 0.7665 (tm-30) cc_final: 0.7295 (pt0) REVERT: b 66 LYS cc_start: 0.7911 (mtpt) cc_final: 0.7622 (mttp) REVERT: b 120 GLN cc_start: 0.7951 (OUTLIER) cc_final: 0.6842 (mp-120) REVERT: b 142 LYS cc_start: 0.8189 (OUTLIER) cc_final: 0.7787 (mtpp) REVERT: b 164 ASP cc_start: 0.7325 (t0) cc_final: 0.6808 (t0) REVERT: b 180 LYS cc_start: 0.7597 (OUTLIER) cc_final: 0.7303 (pttm) REVERT: b 185 ARG cc_start: 0.7422 (ttt90) cc_final: 0.6380 (ttp-110) REVERT: b 193 ASP cc_start: 0.7956 (m-30) cc_final: 0.7377 (t0) REVERT: b 202 LYS cc_start: 0.8333 (mtmm) cc_final: 0.8042 (mtpt) REVERT: b 212 LYS cc_start: 0.6897 (tppt) cc_final: 0.6633 (ttmm) REVERT: b 232 MET cc_start: 0.5534 (mtp) cc_final: 0.5191 (mtm) REVERT: b 233 ASN cc_start: 0.7377 (OUTLIER) cc_final: 0.7098 (m110) REVERT: b 254 MET cc_start: 0.8275 (mtp) cc_final: 0.7955 (mtt) REVERT: b 316 GLU cc_start: 0.6715 (OUTLIER) cc_final: 0.5887 (tm-30) REVERT: b 334 LYS cc_start: 0.6974 (mttp) cc_final: 0.6555 (mmtm) REVERT: b 375 THR cc_start: 0.8259 (p) cc_final: 0.7857 (t) REVERT: b 383 LYS cc_start: 0.8019 (mtmt) cc_final: 0.7698 (ptmm) REVERT: b 427 TRP cc_start: 0.7025 (p90) cc_final: 0.6745 (p90) REVERT: b 452 LYS cc_start: 0.7537 (ttmt) cc_final: 0.7133 (mtpt) REVERT: b 506 GLU cc_start: 0.7354 (tm-30) cc_final: 0.6686 (mt-10) REVERT: b 528 PHE cc_start: 0.8546 (t80) cc_final: 0.8244 (t80) REVERT: b 533 GLU cc_start: 0.7819 (tp30) cc_final: 0.7296 (tp30) REVERT: b 554 ARG cc_start: 0.7670 (mtp-110) cc_final: 0.7255 (mtt180) REVERT: b 585 GLN cc_start: 0.7310 (OUTLIER) cc_final: 0.6538 (tt0) REVERT: b 587 ASP cc_start: 0.8017 (OUTLIER) cc_final: 0.7623 (p0) REVERT: b 610 ARG cc_start: 0.6626 (OUTLIER) cc_final: 0.5968 (mtm110) REVERT: c 35 ARG cc_start: 0.7448 (mtm-85) cc_final: 0.7041 (mtp180) REVERT: c 36 GLN cc_start: 0.7772 (mt0) cc_final: 0.7498 (mt0) REVERT: c 38 LYS cc_start: 0.7990 (mttm) cc_final: 0.7704 (mttm) REVERT: c 66 LYS cc_start: 0.7190 (mppt) cc_final: 0.6680 (tttt) REVERT: c 71 GLN cc_start: 0.8956 (OUTLIER) cc_final: 0.8508 (mp10) REVERT: d 6 ASP cc_start: 0.6970 (OUTLIER) cc_final: 0.6738 (t0) REVERT: d 27 LYS cc_start: 0.8004 (mttt) cc_final: 0.7646 (mtmm) REVERT: d 35 GLU cc_start: 0.8066 (OUTLIER) cc_final: 0.7825 (tt0) REVERT: d 38 LYS cc_start: 0.7301 (tttt) cc_final: 0.7017 (mttp) REVERT: e 19 ARG cc_start: 0.8784 (OUTLIER) cc_final: 0.7678 (ttm170) REVERT: e 27 ARG cc_start: 0.8622 (OUTLIER) cc_final: 0.8378 (ptt180) REVERT: e 87 MET cc_start: 0.7895 (mpm) cc_final: 0.7445 (mpp) REVERT: e 91 THR cc_start: 0.8252 (m) cc_final: 0.7834 (p) REVERT: f 21 ARG cc_start: 0.8081 (mtt90) cc_final: 0.7737 (mmm-85) REVERT: f 62 SER cc_start: 0.6984 (t) cc_final: 0.6479 (p) REVERT: f 67 MET cc_start: 0.8747 (mtt) cc_final: 0.8498 (mtp) REVERT: f 92 LYS cc_start: 0.7777 (ttmt) cc_final: 0.7026 (ptmt) REVERT: f 105 SER cc_start: 0.8324 (t) cc_final: 0.8118 (t) REVERT: g 21 LYS cc_start: 0.7093 (ttmt) cc_final: 0.6432 (tttp) REVERT: g 24 LYS cc_start: 0.7619 (OUTLIER) cc_final: 0.7240 (ttpt) REVERT: g 49 SER cc_start: 0.8398 (OUTLIER) cc_final: 0.7891 (p) REVERT: g 98 GLN cc_start: 0.7782 (OUTLIER) cc_final: 0.7415 (tt0) REVERT: h 8 GLU cc_start: 0.8344 (mt-10) cc_final: 0.7800 (pt0) REVERT: h 9 LEU cc_start: 0.8556 (mt) cc_final: 0.8326 (mp) REVERT: h 44 ILE cc_start: 0.8880 (tt) cc_final: 0.8463 (mt) REVERT: h 60 GLU cc_start: 0.8109 (tt0) cc_final: 0.7779 (tt0) REVERT: h 89 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.7780 (mtm110) REVERT: h 102 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.6911 (tp30) REVERT: h 107 LYS cc_start: 0.7373 (tppp) cc_final: 0.6711 (tmtt) REVERT: i 12 ASN cc_start: 0.7427 (m-40) cc_final: 0.7096 (m-40) REVERT: i 76 ARG cc_start: 0.7321 (OUTLIER) cc_final: 0.6608 (mmt180) REVERT: j 5 THR cc_start: 0.8732 (OUTLIER) cc_final: 0.8417 (m) REVERT: j 17 THR cc_start: 0.8631 (OUTLIER) cc_final: 0.8364 (p) REVERT: j 20 ASN cc_start: 0.8823 (m-40) cc_final: 0.8506 (m-40) REVERT: j 24 ARG cc_start: 0.8757 (OUTLIER) cc_final: 0.8020 (ttt-90) REVERT: j 25 ARG cc_start: 0.8855 (OUTLIER) cc_final: 0.8649 (tpt-90) REVERT: j 68 LYS cc_start: 0.8579 (mtpp) cc_final: 0.8286 (mtpp) REVERT: j 75 LYS cc_start: 0.8295 (ttpp) cc_final: 0.7998 (ttpp) REVERT: k 7 ASP cc_start: 0.8144 (OUTLIER) cc_final: 0.7675 (p0) REVERT: k 39 ARG cc_start: 0.6900 (ttt-90) cc_final: 0.6482 (tpp80) REVERT: l 21 ARG cc_start: 0.8924 (OUTLIER) cc_final: 0.7661 (ppp-140) REVERT: l 46 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.6943 (mtt180) REVERT: m 27 GLU cc_start: 0.7867 (tt0) cc_final: 0.7042 (tp30) REVERT: m 32 ASP cc_start: 0.6609 (OUTLIER) cc_final: 0.6227 (m-30) REVERT: m 46 LYS cc_start: 0.7034 (mmtp) cc_final: 0.6602 (mttt) REVERT: m 47 GLU cc_start: 0.7924 (pt0) cc_final: 0.7113 (pm20) REVERT: m 75 ARG cc_start: 0.7481 (mtt180) cc_final: 0.7063 (mtt90) REVERT: m 148 LYS cc_start: 0.7458 (OUTLIER) cc_final: 0.7097 (mptt) REVERT: m 151 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7261 (tmm-80) REVERT: m 152 LEU cc_start: 0.6374 (OUTLIER) cc_final: 0.5750 (mt) REVERT: m 162 LYS cc_start: 0.7866 (ttmm) cc_final: 0.7273 (tptp) REVERT: m 170 LYS cc_start: 0.7965 (mtpt) cc_final: 0.7627 (mttp) REVERT: m 199 LYS cc_start: 0.6839 (OUTLIER) cc_final: 0.6401 (ttpp) REVERT: m 208 SER cc_start: 0.7857 (OUTLIER) cc_final: 0.7541 (t) REVERT: m 213 ASN cc_start: 0.7504 (OUTLIER) cc_final: 0.6905 (m-40) REVERT: m 238 ARG cc_start: 0.6553 (ttp-170) cc_final: 0.6201 (mtp180) REVERT: m 263 ASP cc_start: 0.8192 (OUTLIER) cc_final: 0.6216 (m-30) REVERT: m 308 GLN cc_start: 0.7050 (tt0) cc_final: 0.6673 (tp40) REVERT: m 313 ARG cc_start: 0.7109 (mmm160) cc_final: 0.6816 (mmt90) REVERT: m 337 LYS cc_start: 0.8022 (ttpt) cc_final: 0.7250 (tptt) REVERT: m 342 GLN cc_start: 0.8680 (mm-40) cc_final: 0.6781 (pt0) REVERT: m 349 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.5697 (tm-30) REVERT: m 350 THR cc_start: 0.8303 (t) cc_final: 0.8090 (p) REVERT: m 359 MET cc_start: 0.6841 (mmt) cc_final: 0.5695 (mmt) REVERT: m 459 ARG cc_start: 0.7954 (OUTLIER) cc_final: 0.6238 (mpt180) REVERT: m 467 LEU cc_start: 0.8104 (mt) cc_final: 0.7849 (mm) REVERT: n 25 LEU cc_start: 0.7514 (OUTLIER) cc_final: 0.7202 (mt) REVERT: n 49 LYS cc_start: 0.6718 (mttt) cc_final: 0.6377 (mtpt) REVERT: n 130 ARG cc_start: 0.7863 (tmm160) cc_final: 0.7344 (ttm110) REVERT: n 195 GLU cc_start: 0.7738 (mt-10) cc_final: 0.7127 (mt-10) REVERT: n 216 ARG cc_start: 0.6961 (mmt180) cc_final: 0.5508 (mtm180) REVERT: n 230 HIS cc_start: 0.7048 (OUTLIER) cc_final: 0.6180 (t70) REVERT: n 252 LYS cc_start: 0.7517 (mttt) cc_final: 0.7272 (tppt) REVERT: n 257 SER cc_start: 0.7857 (t) cc_final: 0.7284 (p) REVERT: n 390 GLU cc_start: 0.7598 (tp30) cc_final: 0.6404 (tt0) REVERT: n 393 MET cc_start: 0.7936 (mmp) cc_final: 0.6457 (tmm) REVERT: n 403 ASP cc_start: 0.5692 (OUTLIER) cc_final: 0.5180 (p0) REVERT: n 404 MET cc_start: 0.7847 (mpt) cc_final: 0.7104 (mpp) REVERT: n 424 ARG cc_start: 0.7253 (OUTLIER) cc_final: 0.6952 (mtm180) REVERT: o 119 GLU cc_start: 0.6756 (OUTLIER) cc_final: 0.5940 (tm-30) REVERT: o 163 GLN cc_start: 0.7052 (mm110) cc_final: 0.6724 (mm-40) REVERT: o 177 TYR cc_start: 0.6904 (t80) cc_final: 0.6687 (t80) REVERT: o 204 HIS cc_start: 0.6126 (OUTLIER) cc_final: 0.5749 (p-80) REVERT: p 27 LYS cc_start: 0.7539 (tttm) cc_final: 0.7338 (tttm) REVERT: p 49 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7758 (ttt180) REVERT: p 61 LYS cc_start: 0.7563 (mmtt) cc_final: 0.7032 (tttm) REVERT: p 88 GLU cc_start: 0.6118 (OUTLIER) cc_final: 0.5777 (mp0) REVERT: q 228 ASN cc_start: 0.8062 (t0) cc_final: 0.7177 (t0) REVERT: q 257 LYS cc_start: 0.8273 (tttm) cc_final: 0.7964 (ttpt) REVERT: q 382 LYS cc_start: 0.5586 (mtmt) cc_final: 0.5360 (mtmt) REVERT: q 442 LYS cc_start: 0.7296 (mptt) cc_final: 0.6379 (tttt) REVERT: r 5 ASP cc_start: 0.8540 (p0) cc_final: 0.8009 (p0) REVERT: r 22 GLU cc_start: 0.6431 (mt-10) cc_final: 0.5920 (tt0) REVERT: r 23 ARG cc_start: 0.6969 (mpt180) cc_final: 0.6556 (mpt180) REVERT: r 34 LYS cc_start: 0.7546 (mttt) cc_final: 0.7103 (mmmt) REVERT: r 53 LYS cc_start: 0.7542 (mttt) cc_final: 0.7074 (mttm) REVERT: r 57 GLU cc_start: 0.7455 (mp0) cc_final: 0.6693 (mp0) REVERT: r 69 GLU cc_start: 0.7468 (mt-10) cc_final: 0.7214 (tm-30) REVERT: r 141 LYS cc_start: 0.8243 (mttp) cc_final: 0.7531 (mmtm) REVERT: r 168 MET cc_start: 0.8121 (mmt) cc_final: 0.7879 (mmt) REVERT: r 169 GLU cc_start: 0.8610 (tt0) cc_final: 0.7779 (tt0) REVERT: r 181 LYS cc_start: 0.8504 (OUTLIER) cc_final: 0.8085 (mtmt) REVERT: r 211 GLN cc_start: 0.8281 (OUTLIER) cc_final: 0.7932 (mt0) REVERT: r 222 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7571 (tm-30) REVERT: r 252 ASP cc_start: 0.8067 (p0) cc_final: 0.7646 (p0) REVERT: s 4 ARG cc_start: 0.7356 (mtt180) cc_final: 0.6759 (mtt90) REVERT: s 33 MET cc_start: 0.6121 (OUTLIER) cc_final: 0.5659 (tmm) REVERT: s 46 LYS cc_start: 0.6126 (tttt) cc_final: 0.5130 (ttpp) REVERT: t 41 ARG cc_start: 0.6549 (mtt180) cc_final: 0.6108 (mtm-85) REVERT: t 146 ARG cc_start: 0.7626 (OUTLIER) cc_final: 0.7400 (tpt-90) REVERT: t 214 ILE cc_start: 0.7594 (mm) cc_final: 0.7391 (mm) REVERT: t 216 TYR cc_start: 0.5084 (OUTLIER) cc_final: 0.4664 (t80) REVERT: t 248 GLU cc_start: 0.7599 (mp0) cc_final: 0.7263 (mp0) REVERT: t 272 LYS cc_start: 0.7862 (mttt) cc_final: 0.7128 (tttp) REVERT: u 27 LYS cc_start: 0.7248 (OUTLIER) cc_final: 0.6372 (mtpt) REVERT: u 93 MET cc_start: 0.8343 (mtm) cc_final: 0.8078 (mtp) REVERT: u 117 GLU cc_start: 0.7372 (mt-10) cc_final: 0.7040 (tt0) REVERT: u 118 LYS cc_start: 0.7306 (mtmt) cc_final: 0.6846 (tptt) REVERT: u 123 ASP cc_start: 0.7303 (m-30) cc_final: 0.6958 (m-30) REVERT: u 125 LYS cc_start: 0.7762 (mmmt) cc_final: 0.7510 (ttmt) REVERT: u 143 ARG cc_start: 0.6230 (ttt180) cc_final: 0.5520 (ttp-170) REVERT: u 147 LYS cc_start: 0.6605 (mtpt) cc_final: 0.6246 (mmtm) REVERT: v 60 PHE cc_start: 0.2134 (OUTLIER) cc_final: 0.0519 (m-80) REVERT: v 98 ASN cc_start: 0.6814 (m-40) cc_final: 0.6510 (m-40) REVERT: v 123 LYS cc_start: 0.6843 (mmtt) cc_final: 0.6498 (tptp) REVERT: v 129 LYS cc_start: 0.7587 (tttt) cc_final: 0.6966 (tppt) REVERT: v 158 LYS cc_start: 0.8186 (tttt) cc_final: 0.7891 (ttpp) REVERT: v 168 GLU cc_start: 0.6677 (mm-30) cc_final: 0.6394 (mp0) REVERT: v 171 ASP cc_start: 0.8214 (OUTLIER) cc_final: 0.7984 (p0) REVERT: v 207 LYS cc_start: 0.7088 (OUTLIER) cc_final: 0.6104 (mttm) REVERT: v 213 GLN cc_start: 0.5002 (mt0) cc_final: 0.4749 (mp10) REVERT: v 218 LEU cc_start: 0.7750 (mt) cc_final: 0.7443 (mp) REVERT: v 222 GLU cc_start: 0.6691 (mt-10) cc_final: 0.6308 (pt0) REVERT: v 232 PHE cc_start: 0.7328 (m-80) cc_final: 0.6915 (m-80) REVERT: w 14 GLU cc_start: 0.8036 (pt0) cc_final: 0.7298 (tp30) REVERT: w 45 ARG cc_start: 0.6431 (ttp80) cc_final: 0.6217 (ttp80) REVERT: w 70 MET cc_start: 0.6709 (pmm) cc_final: 0.5570 (tmm) REVERT: w 71 LYS cc_start: 0.6670 (mttm) cc_final: 0.5839 (mtpp) REVERT: w 74 THR cc_start: 0.7892 (p) cc_final: 0.7543 (t) REVERT: w 87 MET cc_start: 0.7040 (mtp) cc_final: 0.6358 (mtp) REVERT: w 111 MET cc_start: 0.7511 (mpt) cc_final: 0.6483 (mmm) REVERT: w 128 ARG cc_start: 0.5808 (ttt-90) cc_final: 0.5210 (ttt-90) REVERT: w 132 MET cc_start: 0.8232 (mtm) cc_final: 0.7970 (mmm) REVERT: w 140 GLU cc_start: 0.7827 (mt-10) cc_final: 0.7541 (mp0) REVERT: w 144 LYS cc_start: 0.8317 (tptp) cc_final: 0.7886 (ttpt) REVERT: w 181 ARG cc_start: 0.6886 (mtt180) cc_final: 0.6186 (mtm110) REVERT: w 183 GLU cc_start: 0.7692 (tm-30) cc_final: 0.7368 (tm-30) REVERT: x 11 LYS cc_start: 0.8051 (mttt) cc_final: 0.7272 (ptmt) REVERT: x 21 GLU cc_start: 0.6752 (mt-10) cc_final: 0.6538 (mt-10) REVERT: x 142 HIS cc_start: 0.6456 (OUTLIER) cc_final: 0.5222 (p90) REVERT: x 159 MET cc_start: 0.7163 (tmm) cc_final: 0.6744 (tmm) REVERT: x 179 MET cc_start: 0.6732 (ttp) cc_final: 0.6314 (ttm) REVERT: x 180 HIS cc_start: 0.6014 (m90) cc_final: 0.5775 (m-70) REVERT: x 208 ASN cc_start: 0.8076 (m-40) cc_final: 0.7701 (m-40) REVERT: x 272 TYR cc_start: 0.5714 (OUTLIER) cc_final: 0.5121 (p90) REVERT: x 299 ARG cc_start: 0.7690 (OUTLIER) cc_final: 0.7209 (ptp-110) REVERT: x 323 VAL cc_start: 0.8413 (t) cc_final: 0.8195 (p) REVERT: x 358 GLU cc_start: 0.7678 (tt0) cc_final: 0.7096 (tp30) REVERT: x 374 MET cc_start: 0.6750 (tmm) cc_final: 0.6516 (tmm) REVERT: x 398 MET cc_start: 0.8339 (mtt) cc_final: 0.8075 (mtm) REVERT: x 404 LEU cc_start: 0.7330 (OUTLIER) cc_final: 0.6987 (pt) REVERT: x 465 ASP cc_start: 0.6934 (p0) cc_final: 0.6703 (p0) REVERT: y 1 MET cc_start: 0.4897 (mmt) cc_final: 0.4434 (mmt) REVERT: y 123 ARG cc_start: 0.5951 (ttt-90) cc_final: 0.5712 (ttm-80) REVERT: y 139 ARG cc_start: 0.8423 (OUTLIER) cc_final: 0.7494 (mmm160) REVERT: y 192 VAL cc_start: 0.8589 (OUTLIER) cc_final: 0.8271 (p) REVERT: y 209 ASP cc_start: 0.8510 (OUTLIER) cc_final: 0.7853 (m-30) REVERT: y 223 ARG cc_start: 0.7714 (mtm110) cc_final: 0.7365 (ttm110) REVERT: y 226 ASP cc_start: 0.7247 (OUTLIER) cc_final: 0.6871 (m-30) REVERT: y 238 ASP cc_start: 0.7134 (m-30) cc_final: 0.6381 (p0) REVERT: 4 71 PHE cc_start: 0.7670 (t80) cc_final: 0.7349 (t80) REVERT: 4 75 ARG cc_start: 0.7670 (mmp-170) cc_final: 0.7160 (mmm160) REVERT: 4 83 LYS cc_start: 0.5597 (mmtt) cc_final: 0.5090 (mttt) REVERT: 4 107 GLU cc_start: 0.6399 (OUTLIER) cc_final: 0.5900 (mp0) REVERT: 4 152 SER cc_start: 0.8186 (t) cc_final: 0.7696 (p) REVERT: 4 158 MET cc_start: 0.4888 (ptm) cc_final: 0.4585 (ptm) REVERT: 4 176 LEU cc_start: 0.7255 (tp) cc_final: 0.6987 (tt) REVERT: 4 191 MET cc_start: 0.6953 (tpp) cc_final: 0.6649 (tpp) REVERT: 4 221 GLN cc_start: 0.6673 (mt0) cc_final: 0.6170 (tm-30) REVERT: 4 248 ARG cc_start: 0.7353 (tmt-80) cc_final: 0.6513 (tpm170) REVERT: 4 250 PHE cc_start: 0.7463 (m-80) cc_final: 0.7053 (m-80) REVERT: 4 323 MET cc_start: 0.7670 (mmm) cc_final: 0.5812 (tpp) REVERT: 4 331 LYS cc_start: 0.7711 (OUTLIER) cc_final: 0.7074 (mmtp) REVERT: 4 347 SER cc_start: 0.7311 (m) cc_final: 0.6942 (t) REVERT: 4 384 LYS cc_start: 0.7666 (mttm) cc_final: 0.7127 (mmmt) REVERT: 4 388 TYR cc_start: 0.8140 (m-80) cc_final: 0.7811 (m-80) REVERT: 4 568 LEU cc_start: 0.5276 (OUTLIER) cc_final: 0.4980 (pp) REVERT: 5 61 LEU cc_start: 0.7872 (OUTLIER) cc_final: 0.7664 (mt) REVERT: 5 65 LYS cc_start: 0.6829 (ttpt) cc_final: 0.6447 (ptpt) REVERT: 5 82 ARG cc_start: 0.3765 (ptm160) cc_final: 0.3454 (ptm160) REVERT: 5 94 ARG cc_start: 0.5583 (tpp-160) cc_final: 0.5134 (ptt90) outliers start: 739 outliers final: 526 residues processed: 2260 average time/residue: 1.4099 time to fit residues: 5459.3296 Evaluate side-chains 2340 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 642 poor density : 1698 time to evaluate : 8.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 117 GLU Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 74 GLU Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 136 LYS Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 173 GLN Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 375 GLU Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 37 THR Chi-restraints excluded: chain C residue 53 SER Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 220 ARG Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 226 GLU Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 40 HIS Chi-restraints excluded: chain D residue 41 LYS Chi-restraints excluded: chain D residue 48 LYS Chi-restraints excluded: chain D residue 61 ILE Chi-restraints excluded: chain D residue 117 GLU Chi-restraints excluded: chain D residue 142 PHE Chi-restraints excluded: chain D residue 155 THR Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 222 LEU Chi-restraints excluded: chain D residue 240 TYR Chi-restraints excluded: chain D residue 279 LYS Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 30 ARG Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 46 GLU Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 66 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 88 ARG Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain G residue 30 THR Chi-restraints excluded: chain G residue 57 ARG Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 202 GLU Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain G residue 213 LYS Chi-restraints excluded: chain G residue 218 ILE Chi-restraints excluded: chain G residue 248 LYS Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 24 ILE Chi-restraints excluded: chain H residue 58 HIS Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 70 THR Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 3 ARG Chi-restraints excluded: chain I residue 12 LYS Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 54 CYS Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 116 LYS Chi-restraints excluded: chain I residue 118 SER Chi-restraints excluded: chain J residue 7 ASN Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 52 TYR Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 150 ASN Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain K residue 44 LEU Chi-restraints excluded: chain K residue 149 ILE Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 221 THR Chi-restraints excluded: chain K residue 223 THR Chi-restraints excluded: chain K residue 226 ILE Chi-restraints excluded: chain K residue 237 LYS Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain K residue 276 ILE Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 77 LEU Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 136 GLU Chi-restraints excluded: chain M residue 37 GLU Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 80 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 97 SER Chi-restraints excluded: chain N residue 123 GLN Chi-restraints excluded: chain N residue 198 SER Chi-restraints excluded: chain O residue 4 GLU Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 144 SER Chi-restraints excluded: chain O residue 148 LYS Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 164 SER Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 94 LEU Chi-restraints excluded: chain P residue 96 GLN Chi-restraints excluded: chain P residue 103 GLU Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 179 GLN Chi-restraints excluded: chain Q residue 20 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 73 GLN Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 136 ASN Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 42 ARG Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 76 SER Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 81 TYR Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 145 THR Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 32 SER Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain U residue 111 THR Chi-restraints excluded: chain V residue 83 LYS Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 57 ARG Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 106 ASP Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 126 ARG Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 160 SER Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain W residue 190 THR Chi-restraints excluded: chain X residue 25 LYS Chi-restraints excluded: chain X residue 29 SER Chi-restraints excluded: chain X residue 34 LEU Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 38 LEU Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 68 THR Chi-restraints excluded: chain X residue 76 VAL Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 4 GLN Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 62 SER Chi-restraints excluded: chain Y residue 70 ILE Chi-restraints excluded: chain Y residue 127 GLU Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 55 LYS Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 95 VAL Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 106 GLN Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 70 LYS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 91 LEU Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 32 VAL Chi-restraints excluded: chain b residue 33 ILE Chi-restraints excluded: chain b residue 98 ILE Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 258 GLU Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 316 GLU Chi-restraints excluded: chain b residue 317 ILE Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 344 ILE Chi-restraints excluded: chain b residue 374 ARG Chi-restraints excluded: chain b residue 405 GLU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 489 ILE Chi-restraints excluded: chain b residue 518 ILE Chi-restraints excluded: chain b residue 525 THR Chi-restraints excluded: chain b residue 538 LEU Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 610 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 11 ASN Chi-restraints excluded: chain c residue 14 LEU Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 71 GLN Chi-restraints excluded: chain c residue 75 ASN Chi-restraints excluded: chain c residue 76 GLU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain d residue 6 ASP Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 31 ARG Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 41 LYS Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain e residue 19 ARG Chi-restraints excluded: chain e residue 27 ARG Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 39 ASP Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 66 LEU Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 24 LYS Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain h residue 64 GLU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain h residue 94 LYS Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 37 THR Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 72 VAL Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 24 ARG Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain k residue 7 ASP Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 69 LEU Chi-restraints excluded: chain l residue 6 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 46 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 12 ILE Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 66 ILE Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 113 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 151 ARG Chi-restraints excluded: chain m residue 152 LEU Chi-restraints excluded: chain m residue 159 ASP Chi-restraints excluded: chain m residue 196 SER Chi-restraints excluded: chain m residue 199 LYS Chi-restraints excluded: chain m residue 208 SER Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 213 ASN Chi-restraints excluded: chain m residue 220 ASP Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 239 CYS Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 262 CYS Chi-restraints excluded: chain m residue 263 ASP Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 300 ILE Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 315 GLN Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 321 ILE Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 385 ARG Chi-restraints excluded: chain m residue 388 VAL Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 426 GLU Chi-restraints excluded: chain m residue 450 SER Chi-restraints excluded: chain m residue 459 ARG Chi-restraints excluded: chain n residue 19 SER Chi-restraints excluded: chain n residue 25 LEU Chi-restraints excluded: chain n residue 50 LYS Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 104 ARG Chi-restraints excluded: chain n residue 110 ASP Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 351 LYS Chi-restraints excluded: chain n residue 375 ILE Chi-restraints excluded: chain n residue 403 ASP Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 424 ARG Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 108 SER Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 122 LEU Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 166 VAL Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 200 MET Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 49 ARG Chi-restraints excluded: chain p residue 54 ILE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain q residue 198 SER Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 230 ASN Chi-restraints excluded: chain q residue 238 ILE Chi-restraints excluded: chain q residue 246 LYS Chi-restraints excluded: chain q residue 262 ILE Chi-restraints excluded: chain q residue 402 LEU Chi-restraints excluded: chain q residue 403 SER Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 426 SER Chi-restraints excluded: chain r residue 92 LEU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 166 VAL Chi-restraints excluded: chain r residue 181 LYS Chi-restraints excluded: chain r residue 206 SER Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 222 GLU Chi-restraints excluded: chain r residue 223 VAL Chi-restraints excluded: chain r residue 227 GLU Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 259 LEU Chi-restraints excluded: chain s residue 33 MET Chi-restraints excluded: chain s residue 64 ILE Chi-restraints excluded: chain t residue 36 LEU Chi-restraints excluded: chain t residue 45 ILE Chi-restraints excluded: chain t residue 95 SER Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 146 ARG Chi-restraints excluded: chain t residue 164 SER Chi-restraints excluded: chain t residue 173 THR Chi-restraints excluded: chain t residue 216 TYR Chi-restraints excluded: chain t residue 225 HIS Chi-restraints excluded: chain t residue 238 GLN Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 282 SER Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain u residue 110 ASN Chi-restraints excluded: chain u residue 141 ILE Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 64 ASN Chi-restraints excluded: chain v residue 70 GLU Chi-restraints excluded: chain v residue 90 MET Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 186 ILE Chi-restraints excluded: chain v residue 198 ASN Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 129 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 193 SER Chi-restraints excluded: chain x residue 233 THR Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 274 MET Chi-restraints excluded: chain x residue 299 ARG Chi-restraints excluded: chain x residue 306 ILE Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 340 ASP Chi-restraints excluded: chain x residue 382 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 408 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 454 SER Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 491 THR Chi-restraints excluded: chain x residue 497 ASP Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 90 ASP Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 139 ARG Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 169 ASP Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 209 ASP Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 228 GLN Chi-restraints excluded: chain z residue 5 LEU Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain 4 residue 33 GLN Chi-restraints excluded: chain 4 residue 36 GLN Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 89 ILE Chi-restraints excluded: chain 4 residue 107 GLU Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 127 SER Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 132 THR Chi-restraints excluded: chain 4 residue 159 VAL Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 218 ILE Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 225 THR Chi-restraints excluded: chain 4 residue 232 ARG Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 310 VAL Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 331 LYS Chi-restraints excluded: chain 4 residue 349 LYS Chi-restraints excluded: chain 4 residue 361 VAL Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 409 LEU Chi-restraints excluded: chain 4 residue 411 SER Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 507 ILE Chi-restraints excluded: chain 4 residue 522 LEU Chi-restraints excluded: chain 4 residue 530 LYS Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 61 LEU Chi-restraints excluded: chain 5 residue 92 TYR Chi-restraints excluded: chain 5 residue 102 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 1271 optimal weight: 10.0000 chunk 148 optimal weight: 2.9990 chunk 751 optimal weight: 2.9990 chunk 963 optimal weight: 0.5980 chunk 746 optimal weight: 3.9990 chunk 1110 optimal weight: 8.9990 chunk 736 optimal weight: 20.0000 chunk 1313 optimal weight: 30.0000 chunk 822 optimal weight: 10.0000 chunk 800 optimal weight: 7.9990 chunk 606 optimal weight: 3.9990 overall best weight: 2.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 47 GLN B 279 ASN D 32 GLN D 244 HIS F 80 GLN F 146 GLN F 159 GLN ** F 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 145 ASN G 155 ASN ** H 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 95 ASN ** K 245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 114 HIS U 25 ASN Y 26 GLN Y 98 ASN ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 304 GLN ** b 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 137 ASN n 150 GLN n 428 GLN o 113 GLN o 204 HIS ** t 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 291 GLN ** v 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 176 GLN ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 170 GLN ** 4 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7535 moved from start: 0.4187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 166688 Z= 0.214 Angle : 0.632 15.788 241520 Z= 0.325 Chirality : 0.038 0.300 29759 Planarity : 0.005 0.075 17975 Dihedral : 23.493 179.951 64462 Min Nonbonded Distance : 1.946 Molprobity Statistics. All-atom Clashscore : 9.29 Ramachandran Plot: Outliers : 0.78 % Allowed : 6.46 % Favored : 92.75 % Rotamer: Outliers : 7.04 % Allowed : 22.48 % Favored : 70.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.32 % Twisted Proline : 0.24 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.97 (0.08), residues: 10349 helix: 0.84 (0.08), residues: 3812 sheet: -0.60 (0.13), residues: 1444 loop : -1.88 (0.08), residues: 5093 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP w 158 HIS 0.011 0.001 HIS o 204 PHE 0.029 0.001 PHE t 261 TYR 0.022 0.002 TYR Y 74 ARG 0.013 0.000 ARG t 299 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2423 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 636 poor density : 1787 time to evaluate : 8.853 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: A 28 LYS cc_start: 0.7704 (mttm) cc_final: 0.7456 (mtmt) REVERT: A 32 LEU cc_start: 0.8404 (tp) cc_final: 0.8199 (tp) REVERT: A 36 GLU cc_start: 0.7297 (OUTLIER) cc_final: 0.6861 (mt-10) REVERT: A 51 ASP cc_start: 0.8029 (t70) cc_final: 0.7598 (t70) REVERT: A 72 ARG cc_start: 0.7035 (mtm110) cc_final: 0.6664 (mmp-170) REVERT: A 141 PRO cc_start: 0.7706 (Cg_exo) cc_final: 0.7455 (Cg_endo) REVERT: A 147 ARG cc_start: 0.7846 (ttt180) cc_final: 0.7382 (ttp-110) REVERT: A 181 LYS cc_start: 0.8251 (OUTLIER) cc_final: 0.7890 (pttp) REVERT: A 204 MET cc_start: 0.5455 (mtt) cc_final: 0.4898 (mtt) REVERT: B 50 LYS cc_start: 0.8061 (OUTLIER) cc_final: 0.6653 (tptt) REVERT: B 74 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7747 (pm20) REVERT: B 112 ASP cc_start: 0.6866 (t0) cc_final: 0.6423 (t0) REVERT: B 196 ARG cc_start: 0.7527 (tpm170) cc_final: 0.7024 (ttm-80) REVERT: B 236 LYS cc_start: 0.8002 (ttmt) cc_final: 0.7684 (tttp) REVERT: B 287 LYS cc_start: 0.6480 (mtpp) cc_final: 0.6169 (mtpt) REVERT: B 302 LYS cc_start: 0.8452 (mtpp) cc_final: 0.8154 (mmtm) REVERT: C 74 ILE cc_start: 0.8308 (mp) cc_final: 0.7945 (tp) REVERT: C 93 MET cc_start: 0.9182 (OUTLIER) cc_final: 0.8458 (ptp) REVERT: C 220 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.6857 (ptp90) REVERT: C 350 LYS cc_start: 0.6084 (mptt) cc_final: 0.5734 (ttmt) REVERT: C 357 GLU cc_start: 0.7139 (mt-10) cc_final: 0.6827 (mm-30) REVERT: D 20 PHE cc_start: 0.6977 (m-80) cc_final: 0.6715 (m-80) REVERT: D 25 GLU cc_start: 0.6065 (tp30) cc_final: 0.5858 (tt0) REVERT: D 107 ARG cc_start: 0.6636 (mmm-85) cc_final: 0.6108 (mmm160) REVERT: D 117 GLU cc_start: 0.5466 (OUTLIER) cc_final: 0.5139 (mp0) REVERT: D 143 LYS cc_start: 0.8248 (ptpt) cc_final: 0.7615 (tptt) REVERT: D 194 LEU cc_start: 0.6961 (OUTLIER) cc_final: 0.6710 (mp) REVERT: D 208 MET cc_start: 0.6154 (mtp) cc_final: 0.5578 (mtm) REVERT: D 223 PHE cc_start: 0.6943 (m-80) cc_final: 0.5646 (m-80) REVERT: E 101 PHE cc_start: 0.6024 (OUTLIER) cc_final: 0.5494 (p90) REVERT: E 104 GLU cc_start: 0.8135 (tt0) cc_final: 0.7349 (tm-30) REVERT: E 175 LYS cc_start: 0.7482 (tttt) cc_final: 0.7169 (ttmm) REVERT: F 53 LYS cc_start: 0.7755 (tttm) cc_final: 0.7232 (ttpt) REVERT: F 68 ASP cc_start: 0.6998 (m-30) cc_final: 0.6723 (m-30) REVERT: G 47 SER cc_start: 0.8807 (t) cc_final: 0.8546 (p) REVERT: G 57 ARG cc_start: 0.7937 (OUTLIER) cc_final: 0.7472 (ttp-110) REVERT: G 63 LYS cc_start: 0.8149 (OUTLIER) cc_final: 0.7724 (tptp) REVERT: G 112 GLU cc_start: 0.7694 (tp30) cc_final: 0.7257 (pp20) REVERT: G 171 LYS cc_start: 0.7709 (tptt) cc_final: 0.7238 (mtmt) REVERT: G 185 ARG cc_start: 0.6766 (OUTLIER) cc_final: 0.6514 (ttt180) REVERT: G 206 GLU cc_start: 0.8300 (pp20) cc_final: 0.7479 (pp20) REVERT: G 208 GLU cc_start: 0.8318 (tp30) cc_final: 0.7767 (pm20) REVERT: H 8 GLN cc_start: 0.8003 (mm-40) cc_final: 0.7677 (mm-40) REVERT: H 26 LYS cc_start: 0.7835 (ttmt) cc_final: 0.7475 (ttpp) REVERT: H 49 ASN cc_start: 0.8294 (p0) cc_final: 0.8007 (p0) REVERT: H 50 ASN cc_start: 0.8135 (m-40) cc_final: 0.7750 (t0) REVERT: H 58 HIS cc_start: 0.8310 (OUTLIER) cc_final: 0.6910 (m90) REVERT: H 78 MET cc_start: 0.8043 (mtm) cc_final: 0.7725 (mtm) REVERT: H 86 TYR cc_start: 0.8629 (m-80) cc_final: 0.8345 (m-80) REVERT: H 89 LYS cc_start: 0.8032 (mttt) cc_final: 0.7648 (mtmt) REVERT: H 93 VAL cc_start: 0.8928 (t) cc_final: 0.8542 (m) REVERT: H 102 ASN cc_start: 0.7931 (m-40) cc_final: 0.7370 (p0) REVERT: H 176 LEU cc_start: 0.7675 (OUTLIER) cc_final: 0.7136 (mp) REVERT: I 3 ARG cc_start: 0.6845 (OUTLIER) cc_final: 0.6444 (ttm-80) REVERT: I 14 ARG cc_start: 0.7508 (ttm-80) cc_final: 0.6973 (ttt90) REVERT: I 60 THR cc_start: 0.6129 (OUTLIER) cc_final: 0.5823 (p) REVERT: I 74 LYS cc_start: 0.7217 (mttt) cc_final: 0.6753 (mtpt) REVERT: I 107 GLU cc_start: 0.6709 (mt-10) cc_final: 0.6277 (mp0) REVERT: I 124 LYS cc_start: 0.6183 (mttt) cc_final: 0.5933 (mtpp) REVERT: J 9 MET cc_start: 0.7419 (tmm) cc_final: 0.7098 (ppp) REVERT: J 52 TYR cc_start: 0.5017 (OUTLIER) cc_final: 0.4621 (p90) REVERT: J 87 LYS cc_start: 0.5224 (tptt) cc_final: 0.4897 (tppt) REVERT: K 141 PHE cc_start: 0.7834 (t80) cc_final: 0.7201 (m-10) REVERT: K 147 GLU cc_start: 0.7011 (tt0) cc_final: 0.6061 (tt0) REVERT: K 285 ARG cc_start: 0.7823 (mmp-170) cc_final: 0.7461 (mmm160) REVERT: L 9 ILE cc_start: 0.5375 (OUTLIER) cc_final: 0.4849 (tp) REVERT: L 12 ASN cc_start: 0.7009 (OUTLIER) cc_final: 0.6297 (p0) REVERT: L 23 LYS cc_start: 0.6033 (OUTLIER) cc_final: 0.5611 (tptp) REVERT: L 110 ASP cc_start: 0.7448 (m-30) cc_final: 0.6966 (m-30) REVERT: L 136 GLU cc_start: 0.8246 (OUTLIER) cc_final: 0.7946 (tm-30) REVERT: L 176 GLU cc_start: 0.7103 (mt-10) cc_final: 0.6773 (mp0) REVERT: L 184 GLU cc_start: 0.8129 (tt0) cc_final: 0.7639 (tp30) REVERT: M 11 ASN cc_start: 0.7753 (t0) cc_final: 0.7541 (t0) REVERT: M 27 GLN cc_start: 0.7370 (mm-40) cc_final: 0.7096 (mm-40) REVERT: M 50 LYS cc_start: 0.7630 (tptp) cc_final: 0.7291 (mmmm) REVERT: M 102 LYS cc_start: 0.7083 (tppp) cc_final: 0.6663 (tppt) REVERT: N 15 GLN cc_start: 0.8096 (mm-40) cc_final: 0.7857 (mm-40) REVERT: N 24 ARG cc_start: 0.8088 (ttp80) cc_final: 0.7360 (ttt90) REVERT: N 31 ARG cc_start: 0.7981 (mtm-85) cc_final: 0.7573 (mtm-85) REVERT: N 124 ASP cc_start: 0.8293 (t70) cc_final: 0.8056 (t70) REVERT: N 192 LYS cc_start: 0.8266 (tttm) cc_final: 0.7928 (ttmt) REVERT: O 84 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8831 (tt) REVERT: O 116 LYS cc_start: 0.8897 (OUTLIER) cc_final: 0.8662 (tptt) REVERT: O 129 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8226 (mp) REVERT: P 131 ARG cc_start: 0.7631 (mmm-85) cc_final: 0.6868 (mmt-90) REVERT: P 140 GLU cc_start: 0.8824 (mt-10) cc_final: 0.8607 (mt-10) REVERT: P 153 LYS cc_start: 0.8043 (tptt) cc_final: 0.7530 (tmmt) REVERT: P 175 ARG cc_start: 0.7345 (ttp-170) cc_final: 0.7063 (ptm160) REVERT: P 179 GLN cc_start: 0.7463 (OUTLIER) cc_final: 0.7087 (mt0) REVERT: Q 20 LYS cc_start: 0.8062 (OUTLIER) cc_final: 0.7807 (tptm) REVERT: Q 50 LYS cc_start: 0.7650 (mmtp) cc_final: 0.7076 (tttm) REVERT: Q 73 GLN cc_start: 0.6946 (OUTLIER) cc_final: 0.6564 (mp10) REVERT: Q 90 ASP cc_start: 0.8239 (t0) cc_final: 0.7616 (t0) REVERT: Q 135 GLN cc_start: 0.7791 (pm20) cc_final: 0.7528 (pm20) REVERT: R 10 LEU cc_start: 0.7686 (OUTLIER) cc_final: 0.7473 (mp) REVERT: R 42 ARG cc_start: 0.8176 (OUTLIER) cc_final: 0.7749 (mtt90) REVERT: R 98 ARG cc_start: 0.8061 (OUTLIER) cc_final: 0.7000 (ttt180) REVERT: R 114 LYS cc_start: 0.7036 (mmtt) cc_final: 0.6775 (mtpp) REVERT: S 21 GLU cc_start: 0.8349 (mt-10) cc_final: 0.7588 (pp20) REVERT: S 23 LYS cc_start: 0.6917 (mtmt) cc_final: 0.6660 (mtpp) REVERT: S 39 SER cc_start: 0.7953 (t) cc_final: 0.7467 (p) REVERT: S 44 PHE cc_start: 0.7059 (m-80) cc_final: 0.6620 (m-10) REVERT: S 47 LYS cc_start: 0.7180 (mttp) cc_final: 0.6876 (ttpt) REVERT: S 52 LYS cc_start: 0.5989 (mtmm) cc_final: 0.5543 (mmtt) REVERT: S 57 GLU cc_start: 0.9128 (pt0) cc_final: 0.8670 (pt0) REVERT: S 89 ASN cc_start: 0.8328 (m-40) cc_final: 0.7987 (m-40) REVERT: S 119 ARG cc_start: 0.6160 (OUTLIER) cc_final: 0.5901 (mmt-90) REVERT: T 64 VAL cc_start: 0.7874 (t) cc_final: 0.7492 (p) REVERT: T 90 ASN cc_start: 0.6456 (t0) cc_final: 0.5814 (t0) REVERT: T 120 LYS cc_start: 0.5960 (ttmt) cc_final: 0.5190 (ptmt) REVERT: T 131 GLN cc_start: 0.8092 (tp40) cc_final: 0.7870 (pt0) REVERT: T 136 ARG cc_start: 0.7475 (ptt90) cc_final: 0.7251 (ptt90) REVERT: U 13 LYS cc_start: 0.7446 (mtpt) cc_final: 0.6701 (ptpt) REVERT: U 102 GLU cc_start: 0.7377 (mt-10) cc_final: 0.7015 (mt-10) REVERT: V 10 LYS cc_start: 0.7418 (ttpt) cc_final: 0.7074 (tptm) REVERT: V 14 SER cc_start: 0.8969 (m) cc_final: 0.8473 (t) REVERT: V 74 MET cc_start: 0.8789 (ptp) cc_final: 0.8481 (ptp) REVERT: V 120 LYS cc_start: 0.6552 (mtpt) cc_final: 0.6287 (mtpt) REVERT: W 6 ARG cc_start: 0.7425 (OUTLIER) cc_final: 0.6709 (ttt-90) REVERT: W 22 ASN cc_start: 0.5681 (OUTLIER) cc_final: 0.5339 (t0) REVERT: W 29 GLU cc_start: 0.7473 (mt-10) cc_final: 0.7034 (mt-10) REVERT: W 57 ARG cc_start: 0.6180 (OUTLIER) cc_final: 0.5829 (mtm-85) REVERT: W 126 ARG cc_start: 0.6062 (OUTLIER) cc_final: 0.4956 (mtt-85) REVERT: W 158 ILE cc_start: 0.7782 (mm) cc_final: 0.7306 (tp) REVERT: W 162 GLU cc_start: 0.7671 (tm-30) cc_final: 0.7339 (tt0) REVERT: W 167 ASN cc_start: 0.7813 (m-40) cc_final: 0.7586 (m-40) REVERT: W 187 LEU cc_start: 0.6711 (OUTLIER) cc_final: 0.6401 (tt) REVERT: W 205 GLN cc_start: 0.8542 (tp40) cc_final: 0.8280 (tm-30) REVERT: X 85 GLN cc_start: 0.8227 (tt0) cc_final: 0.7928 (tt0) REVERT: Y 25 SER cc_start: 0.8434 (p) cc_final: 0.8106 (p) REVERT: Y 26 GLN cc_start: 0.8340 (mm-40) cc_final: 0.7910 (mp10) REVERT: Y 46 LYS cc_start: 0.8014 (tttt) cc_final: 0.7679 (ttmt) REVERT: Y 55 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7292 (mp0) REVERT: Y 69 LYS cc_start: 0.7515 (tttp) cc_final: 0.6916 (tttm) REVERT: Y 74 TYR cc_start: 0.7706 (OUTLIER) cc_final: 0.6478 (m-80) REVERT: Y 127 GLU cc_start: 0.5604 (OUTLIER) cc_final: 0.5198 (pt0) REVERT: Z 15 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7676 (mtt180) REVERT: Z 30 ASP cc_start: 0.8486 (t70) cc_final: 0.7794 (p0) REVERT: Z 55 LYS cc_start: 0.7458 (OUTLIER) cc_final: 0.7221 (ttmm) REVERT: Z 56 LYS cc_start: 0.7606 (mttp) cc_final: 0.7243 (mmmt) REVERT: Z 85 TYR cc_start: 0.8160 (m-80) cc_final: 0.7800 (m-80) REVERT: Z 106 GLN cc_start: 0.8499 (OUTLIER) cc_final: 0.8216 (tp40) REVERT: Z 109 GLU cc_start: 0.8236 (mp0) cc_final: 0.7847 (mp0) REVERT: Z 134 LEU cc_start: 0.7750 (OUTLIER) cc_final: 0.7485 (tm) REVERT: a 70 LYS cc_start: 0.7686 (OUTLIER) cc_final: 0.7412 (ttmt) REVERT: a 87 ARG cc_start: 0.7208 (ttm170) cc_final: 0.6560 (ttm170) REVERT: a 115 LYS cc_start: 0.7535 (OUTLIER) cc_final: 0.7101 (tttt) REVERT: a 120 ASN cc_start: 0.8057 (OUTLIER) cc_final: 0.7481 (t0) REVERT: a 135 GLU cc_start: 0.7710 (tm-30) cc_final: 0.7468 (tm-30) REVERT: b 47 MET cc_start: 0.8753 (mtt) cc_final: 0.8257 (mtt) REVERT: b 55 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7341 (mt-10) REVERT: b 66 LYS cc_start: 0.7829 (mtpt) cc_final: 0.7603 (mttp) REVERT: b 120 GLN cc_start: 0.7919 (OUTLIER) cc_final: 0.6821 (mp-120) REVERT: b 142 LYS cc_start: 0.8169 (OUTLIER) cc_final: 0.7769 (mtpp) REVERT: b 164 ASP cc_start: 0.7315 (t0) cc_final: 0.6793 (t0) REVERT: b 180 LYS cc_start: 0.7411 (OUTLIER) cc_final: 0.7135 (pttm) REVERT: b 185 ARG cc_start: 0.7486 (ttt90) cc_final: 0.6314 (ttp-170) REVERT: b 193 ASP cc_start: 0.7754 (m-30) cc_final: 0.7195 (t0) REVERT: b 202 LYS cc_start: 0.8214 (mtmm) cc_final: 0.7928 (mtpt) REVERT: b 212 LYS cc_start: 0.6903 (tppt) cc_final: 0.6650 (ttmm) REVERT: b 232 MET cc_start: 0.5385 (mtp) cc_final: 0.5136 (mtp) REVERT: b 233 ASN cc_start: 0.7386 (OUTLIER) cc_final: 0.7006 (m110) REVERT: b 254 MET cc_start: 0.8294 (mtp) cc_final: 0.7957 (mtt) REVERT: b 316 GLU cc_start: 0.6597 (OUTLIER) cc_final: 0.5928 (tm-30) REVERT: b 334 LYS cc_start: 0.7020 (mttp) cc_final: 0.6646 (mmtm) REVERT: b 375 THR cc_start: 0.8278 (OUTLIER) cc_final: 0.7852 (t) REVERT: b 452 LYS cc_start: 0.7548 (ttmt) cc_final: 0.7140 (mtpt) REVERT: b 506 GLU cc_start: 0.7350 (tm-30) cc_final: 0.6688 (mt-10) REVERT: b 528 PHE cc_start: 0.8506 (t80) cc_final: 0.8256 (t80) REVERT: b 533 GLU cc_start: 0.7803 (tp30) cc_final: 0.7296 (tp30) REVERT: b 554 ARG cc_start: 0.7746 (mtp-110) cc_final: 0.7250 (mtt180) REVERT: b 585 GLN cc_start: 0.7386 (OUTLIER) cc_final: 0.6568 (tt0) REVERT: b 587 ASP cc_start: 0.7937 (OUTLIER) cc_final: 0.7570 (p0) REVERT: b 634 LEU cc_start: 0.8271 (OUTLIER) cc_final: 0.8008 (mt) REVERT: c 35 ARG cc_start: 0.7388 (mtm-85) cc_final: 0.7098 (mtm-85) REVERT: c 36 GLN cc_start: 0.7797 (mt0) cc_final: 0.7467 (mt0) REVERT: c 38 LYS cc_start: 0.7974 (mttm) cc_final: 0.7675 (mttm) REVERT: c 66 LYS cc_start: 0.7106 (mppt) cc_final: 0.6612 (tttt) REVERT: c 71 GLN cc_start: 0.8941 (tt0) cc_final: 0.8517 (mp10) REVERT: d 27 LYS cc_start: 0.7874 (mttt) cc_final: 0.7543 (mtmm) REVERT: d 35 GLU cc_start: 0.8046 (OUTLIER) cc_final: 0.7814 (tt0) REVERT: d 38 LYS cc_start: 0.7355 (tttt) cc_final: 0.7069 (mttp) REVERT: e 19 ARG cc_start: 0.8724 (OUTLIER) cc_final: 0.7700 (ttm170) REVERT: e 27 ARG cc_start: 0.8560 (OUTLIER) cc_final: 0.8271 (ptt180) REVERT: e 87 MET cc_start: 0.7847 (mpm) cc_final: 0.7389 (mpp) REVERT: e 126 LEU cc_start: 0.6933 (OUTLIER) cc_final: 0.6200 (mm) REVERT: f 21 ARG cc_start: 0.8042 (mtt90) cc_final: 0.7725 (mmm-85) REVERT: f 62 SER cc_start: 0.6697 (t) cc_final: 0.6273 (p) REVERT: f 92 LYS cc_start: 0.7746 (ttmt) cc_final: 0.7001 (ptmt) REVERT: f 105 SER cc_start: 0.8345 (t) cc_final: 0.7845 (p) REVERT: g 21 LYS cc_start: 0.7079 (ttmt) cc_final: 0.6507 (tttp) REVERT: g 24 LYS cc_start: 0.7602 (OUTLIER) cc_final: 0.7119 (ttmt) REVERT: g 49 SER cc_start: 0.8231 (OUTLIER) cc_final: 0.7754 (p) REVERT: g 98 GLN cc_start: 0.7808 (OUTLIER) cc_final: 0.7455 (tt0) REVERT: h 8 GLU cc_start: 0.8345 (mt-10) cc_final: 0.7976 (pt0) REVERT: h 44 ILE cc_start: 0.8937 (tt) cc_final: 0.8526 (mt) REVERT: h 60 GLU cc_start: 0.8087 (tt0) cc_final: 0.7767 (tt0) REVERT: h 89 ARG cc_start: 0.8331 (OUTLIER) cc_final: 0.8062 (mtm110) REVERT: h 102 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7291 (tp30) REVERT: h 107 LYS cc_start: 0.7356 (tppp) cc_final: 0.6691 (tmtt) REVERT: i 12 ASN cc_start: 0.7384 (m-40) cc_final: 0.7028 (m-40) REVERT: i 76 ARG cc_start: 0.7403 (OUTLIER) cc_final: 0.6682 (mmt180) REVERT: j 17 THR cc_start: 0.8634 (OUTLIER) cc_final: 0.8352 (p) REVERT: j 20 ASN cc_start: 0.8881 (m-40) cc_final: 0.8650 (m-40) REVERT: j 24 ARG cc_start: 0.8653 (OUTLIER) cc_final: 0.8334 (ttt-90) REVERT: j 25 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.8567 (tpt-90) REVERT: j 68 LYS cc_start: 0.8655 (mtpp) cc_final: 0.8412 (mtpp) REVERT: j 75 LYS cc_start: 0.8251 (ttpp) cc_final: 0.7952 (ttpp) REVERT: k 7 ASP cc_start: 0.8161 (OUTLIER) cc_final: 0.7680 (p0) REVERT: k 31 LEU cc_start: 0.6707 (OUTLIER) cc_final: 0.6486 (mp) REVERT: k 39 ARG cc_start: 0.6867 (ttt-90) cc_final: 0.6427 (tpp-160) REVERT: l 46 ARG cc_start: 0.8509 (OUTLIER) cc_final: 0.6959 (mtt180) REVERT: m 27 GLU cc_start: 0.7813 (tt0) cc_final: 0.7220 (tp30) REVERT: m 46 LYS cc_start: 0.7033 (mmtp) cc_final: 0.6624 (mttt) REVERT: m 47 GLU cc_start: 0.7965 (pt0) cc_final: 0.7356 (pm20) REVERT: m 75 ARG cc_start: 0.7426 (mtt180) cc_final: 0.7223 (ttm-80) REVERT: m 148 LYS cc_start: 0.7392 (OUTLIER) cc_final: 0.7034 (mptt) REVERT: m 162 LYS cc_start: 0.7869 (ttmm) cc_final: 0.7271 (tptp) REVERT: m 173 GLU cc_start: 0.7973 (mm-30) cc_final: 0.7449 (tm-30) REVERT: m 199 LYS cc_start: 0.6694 (OUTLIER) cc_final: 0.6319 (ttpp) REVERT: m 238 ARG cc_start: 0.6584 (ttp-170) cc_final: 0.6293 (mtp180) REVERT: m 263 ASP cc_start: 0.8111 (OUTLIER) cc_final: 0.6405 (m-30) REVERT: m 308 GLN cc_start: 0.7058 (tt0) cc_final: 0.6685 (tp40) REVERT: m 313 ARG cc_start: 0.7258 (mmm160) cc_final: 0.7036 (mmt90) REVERT: m 337 LYS cc_start: 0.8052 (ttpt) cc_final: 0.7301 (tptt) REVERT: m 342 GLN cc_start: 0.8527 (mm-40) cc_final: 0.6626 (pt0) REVERT: m 349 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.5744 (tm-30) REVERT: m 351 LYS cc_start: 0.7933 (OUTLIER) cc_final: 0.7542 (mptt) REVERT: m 359 MET cc_start: 0.6903 (mmt) cc_final: 0.6455 (mmt) REVERT: m 366 ASP cc_start: 0.8740 (OUTLIER) cc_final: 0.8498 (p0) REVERT: m 459 ARG cc_start: 0.7940 (OUTLIER) cc_final: 0.6227 (mpt180) REVERT: m 467 LEU cc_start: 0.7883 (mt) cc_final: 0.7677 (mm) REVERT: n 25 LEU cc_start: 0.7605 (OUTLIER) cc_final: 0.7313 (mt) REVERT: n 49 LYS cc_start: 0.6612 (mttt) cc_final: 0.6276 (mtpt) REVERT: n 130 ARG cc_start: 0.7817 (tmm160) cc_final: 0.7280 (ttm110) REVERT: n 195 GLU cc_start: 0.7607 (mt-10) cc_final: 0.7069 (mt-10) REVERT: n 216 ARG cc_start: 0.7088 (mmt180) cc_final: 0.5701 (mtm180) REVERT: n 230 HIS cc_start: 0.7004 (OUTLIER) cc_final: 0.6264 (t70) REVERT: n 252 LYS cc_start: 0.7501 (mttt) cc_final: 0.7287 (mmmt) REVERT: n 390 GLU cc_start: 0.7544 (tp30) cc_final: 0.6121 (tt0) REVERT: n 393 MET cc_start: 0.7965 (mmp) cc_final: 0.6506 (tmm) REVERT: n 404 MET cc_start: 0.7817 (mpt) cc_final: 0.7375 (mmm) REVERT: n 424 ARG cc_start: 0.7194 (OUTLIER) cc_final: 0.6804 (mtm180) REVERT: n 451 GLU cc_start: 0.7375 (mt-10) cc_final: 0.7094 (mt-10) REVERT: o 119 GLU cc_start: 0.6685 (OUTLIER) cc_final: 0.5870 (tm-30) REVERT: o 120 VAL cc_start: 0.7684 (OUTLIER) cc_final: 0.7467 (p) REVERT: o 163 GLN cc_start: 0.7127 (mm110) cc_final: 0.6762 (mm-40) REVERT: o 175 LYS cc_start: 0.6595 (mttt) cc_final: 0.6209 (mmtp) REVERT: o 177 TYR cc_start: 0.6900 (t80) cc_final: 0.6556 (t80) REVERT: o 186 GLU cc_start: 0.6345 (mm-30) cc_final: 0.5029 (tp30) REVERT: o 204 HIS cc_start: 0.6069 (OUTLIER) cc_final: 0.5733 (p-80) REVERT: p 27 LYS cc_start: 0.7451 (tttm) cc_final: 0.7248 (tttm) REVERT: p 61 LYS cc_start: 0.7544 (mmtt) cc_final: 0.7050 (tttm) REVERT: p 88 GLU cc_start: 0.6100 (OUTLIER) cc_final: 0.5772 (mp0) REVERT: p 89 MET cc_start: 0.6336 (ttp) cc_final: 0.6093 (ppp) REVERT: q 228 ASN cc_start: 0.8023 (t0) cc_final: 0.7139 (t0) REVERT: q 257 LYS cc_start: 0.8303 (tttm) cc_final: 0.8020 (ttpt) REVERT: q 382 LYS cc_start: 0.5536 (mtmt) cc_final: 0.5314 (mtmt) REVERT: q 424 GLN cc_start: 0.8283 (mt0) cc_final: 0.7808 (mt0) REVERT: q 442 LYS cc_start: 0.7272 (mptt) cc_final: 0.6369 (tttt) REVERT: q 453 ASP cc_start: 0.7643 (p0) cc_final: 0.7355 (p0) REVERT: r 22 GLU cc_start: 0.6263 (mt-10) cc_final: 0.5785 (tt0) REVERT: r 23 ARG cc_start: 0.6942 (mpt180) cc_final: 0.6545 (mpt180) REVERT: r 34 LYS cc_start: 0.7540 (mttt) cc_final: 0.7104 (mmmt) REVERT: r 53 LYS cc_start: 0.7561 (mttt) cc_final: 0.6950 (mttm) REVERT: r 57 GLU cc_start: 0.7473 (mp0) cc_final: 0.6726 (mp0) REVERT: r 69 GLU cc_start: 0.7462 (mt-10) cc_final: 0.7154 (tm-30) REVERT: r 141 LYS cc_start: 0.8275 (mttp) cc_final: 0.7550 (mmtm) REVERT: r 169 GLU cc_start: 0.8630 (tt0) cc_final: 0.7816 (tt0) REVERT: r 181 LYS cc_start: 0.8504 (OUTLIER) cc_final: 0.8099 (mtmt) REVERT: r 211 GLN cc_start: 0.8252 (OUTLIER) cc_final: 0.7947 (mt0) REVERT: r 222 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7790 (tm-30) REVERT: r 252 ASP cc_start: 0.7842 (p0) cc_final: 0.7388 (p0) REVERT: s 4 ARG cc_start: 0.7245 (mtt180) cc_final: 0.6619 (mtt90) REVERT: s 33 MET cc_start: 0.5579 (OUTLIER) cc_final: 0.5272 (tmm) REVERT: s 46 LYS cc_start: 0.6320 (tttt) cc_final: 0.5086 (ttpp) REVERT: t 41 ARG cc_start: 0.6566 (mtt180) cc_final: 0.6151 (mtm-85) REVERT: t 146 ARG cc_start: 0.7669 (OUTLIER) cc_final: 0.7239 (tpt-90) REVERT: t 214 ILE cc_start: 0.7530 (mm) cc_final: 0.7303 (mm) REVERT: t 216 TYR cc_start: 0.5054 (OUTLIER) cc_final: 0.4649 (t80) REVERT: t 272 LYS cc_start: 0.7842 (mttt) cc_final: 0.7122 (tttp) REVERT: u 14 TYR cc_start: 0.8334 (m-80) cc_final: 0.8114 (m-80) REVERT: u 27 LYS cc_start: 0.7255 (OUTLIER) cc_final: 0.6333 (mtpt) REVERT: u 93 MET cc_start: 0.8324 (mtm) cc_final: 0.8082 (mtp) REVERT: u 97 GLU cc_start: 0.7009 (tt0) cc_final: 0.6459 (tp30) REVERT: u 117 GLU cc_start: 0.7410 (mt-10) cc_final: 0.7066 (tt0) REVERT: u 118 LYS cc_start: 0.7300 (mtmt) cc_final: 0.6843 (tptt) REVERT: u 123 ASP cc_start: 0.7297 (m-30) cc_final: 0.6911 (m-30) REVERT: u 125 LYS cc_start: 0.7682 (mmmt) cc_final: 0.7421 (ttmt) REVERT: u 143 ARG cc_start: 0.6206 (ttt180) cc_final: 0.5485 (ttp-170) REVERT: u 147 LYS cc_start: 0.6590 (mtpt) cc_final: 0.6239 (mmtm) REVERT: v 60 PHE cc_start: 0.2078 (OUTLIER) cc_final: 0.0475 (m-80) REVERT: v 98 ASN cc_start: 0.6803 (m-40) cc_final: 0.6483 (m-40) REVERT: v 123 LYS cc_start: 0.6838 (mmtt) cc_final: 0.6607 (tptp) REVERT: v 129 LYS cc_start: 0.7574 (tttt) cc_final: 0.6969 (tppt) REVERT: v 158 LYS cc_start: 0.8186 (tttt) cc_final: 0.7906 (ttpp) REVERT: v 168 GLU cc_start: 0.6474 (mm-30) cc_final: 0.6224 (mp0) REVERT: v 171 ASP cc_start: 0.8188 (OUTLIER) cc_final: 0.7922 (p0) REVERT: v 207 LYS cc_start: 0.7082 (OUTLIER) cc_final: 0.6572 (pttt) REVERT: v 218 LEU cc_start: 0.7734 (mt) cc_final: 0.7396 (mp) REVERT: v 232 PHE cc_start: 0.7433 (m-80) cc_final: 0.7016 (m-80) REVERT: v 286 GLN cc_start: 0.7284 (mm-40) cc_final: 0.7058 (mm-40) REVERT: w 14 GLU cc_start: 0.8092 (pt0) cc_final: 0.7357 (tp30) REVERT: w 35 ASP cc_start: 0.4753 (OUTLIER) cc_final: 0.4502 (p0) REVERT: w 45 ARG cc_start: 0.6415 (ttp80) cc_final: 0.6187 (ttp80) REVERT: w 70 MET cc_start: 0.6678 (pmm) cc_final: 0.5661 (tmm) REVERT: w 71 LYS cc_start: 0.6650 (mttm) cc_final: 0.5835 (mtpp) REVERT: w 74 THR cc_start: 0.7894 (p) cc_final: 0.7597 (t) REVERT: w 111 MET cc_start: 0.7414 (mpt) cc_final: 0.6443 (mmm) REVERT: w 128 ARG cc_start: 0.5784 (ttt-90) cc_final: 0.5212 (ttt-90) REVERT: w 132 MET cc_start: 0.8259 (mtm) cc_final: 0.7988 (mmm) REVERT: w 140 GLU cc_start: 0.7366 (mt-10) cc_final: 0.6824 (mp0) REVERT: w 144 LYS cc_start: 0.8264 (tptp) cc_final: 0.8048 (ttpt) REVERT: w 151 ASN cc_start: 0.7973 (m-40) cc_final: 0.7468 (m-40) REVERT: w 181 ARG cc_start: 0.6951 (mtt180) cc_final: 0.6344 (mtm110) REVERT: w 183 GLU cc_start: 0.7506 (tm-30) cc_final: 0.7155 (tm-30) REVERT: x 11 LYS cc_start: 0.8070 (mttt) cc_final: 0.7304 (ptmt) REVERT: x 142 HIS cc_start: 0.6339 (OUTLIER) cc_final: 0.5127 (p90) REVERT: x 159 MET cc_start: 0.7102 (tmm) cc_final: 0.6650 (tmm) REVERT: x 179 MET cc_start: 0.6740 (ttp) cc_final: 0.6329 (ttm) REVERT: x 180 HIS cc_start: 0.5827 (m90) cc_final: 0.5620 (m-70) REVERT: x 208 ASN cc_start: 0.8030 (m-40) cc_final: 0.7510 (m-40) REVERT: x 272 TYR cc_start: 0.5714 (OUTLIER) cc_final: 0.5338 (p90) REVERT: x 292 LEU cc_start: 0.6907 (OUTLIER) cc_final: 0.6662 (mp) REVERT: x 299 ARG cc_start: 0.7745 (OUTLIER) cc_final: 0.7232 (ptp-110) REVERT: x 323 VAL cc_start: 0.8494 (t) cc_final: 0.8231 (p) REVERT: x 358 GLU cc_start: 0.7664 (tt0) cc_final: 0.7168 (tp30) REVERT: x 374 MET cc_start: 0.6619 (tmm) cc_final: 0.6363 (tmm) REVERT: x 398 MET cc_start: 0.8302 (mtt) cc_final: 0.8037 (mtm) REVERT: x 404 LEU cc_start: 0.7301 (OUTLIER) cc_final: 0.6983 (pt) REVERT: x 465 ASP cc_start: 0.6878 (p0) cc_final: 0.6663 (p0) REVERT: x 507 ASP cc_start: 0.6911 (p0) cc_final: 0.6699 (p0) REVERT: y 32 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8344 (mt-10) REVERT: y 67 ARG cc_start: 0.8231 (OUTLIER) cc_final: 0.7445 (ptt180) REVERT: y 123 ARG cc_start: 0.5972 (ttt-90) cc_final: 0.5743 (ttm-80) REVERT: y 139 ARG cc_start: 0.8466 (OUTLIER) cc_final: 0.7472 (mmm160) REVERT: y 169 ASP cc_start: 0.7286 (OUTLIER) cc_final: 0.6959 (t0) REVERT: y 192 VAL cc_start: 0.8569 (OUTLIER) cc_final: 0.8259 (p) REVERT: y 209 ASP cc_start: 0.8513 (OUTLIER) cc_final: 0.7885 (m-30) REVERT: y 223 ARG cc_start: 0.7642 (mtm110) cc_final: 0.7375 (ttm110) REVERT: y 238 ASP cc_start: 0.7133 (m-30) cc_final: 0.6361 (p0) REVERT: 4 71 PHE cc_start: 0.7677 (t80) cc_final: 0.7332 (t80) REVERT: 4 75 ARG cc_start: 0.7680 (mmp-170) cc_final: 0.7174 (mmm160) REVERT: 4 83 LYS cc_start: 0.5577 (mmtt) cc_final: 0.5087 (mttt) REVERT: 4 107 GLU cc_start: 0.6394 (OUTLIER) cc_final: 0.5992 (mp0) REVERT: 4 152 SER cc_start: 0.8156 (t) cc_final: 0.7644 (p) REVERT: 4 158 MET cc_start: 0.4941 (ptm) cc_final: 0.4684 (ptm) REVERT: 4 176 LEU cc_start: 0.7288 (tp) cc_final: 0.7003 (tt) REVERT: 4 191 MET cc_start: 0.6999 (tpp) cc_final: 0.6689 (tpp) REVERT: 4 221 GLN cc_start: 0.6699 (mt0) cc_final: 0.6241 (tm-30) REVERT: 4 248 ARG cc_start: 0.7250 (tmt-80) cc_final: 0.6494 (tpm170) REVERT: 4 250 PHE cc_start: 0.7440 (m-80) cc_final: 0.7045 (m-80) REVERT: 4 323 MET cc_start: 0.7693 (mmm) cc_final: 0.5823 (tpp) REVERT: 4 331 LYS cc_start: 0.7750 (OUTLIER) cc_final: 0.7181 (mmtp) REVERT: 4 347 SER cc_start: 0.7237 (m) cc_final: 0.6884 (t) REVERT: 4 384 LYS cc_start: 0.7656 (mttm) cc_final: 0.7096 (mmmt) REVERT: 4 388 TYR cc_start: 0.8087 (m-80) cc_final: 0.7839 (m-80) REVERT: 4 483 ILE cc_start: 0.7454 (mt) cc_final: 0.7138 (tt) REVERT: 4 554 PHE cc_start: 0.6246 (m-80) cc_final: 0.6023 (m-80) REVERT: 4 568 LEU cc_start: 0.5281 (OUTLIER) cc_final: 0.4995 (pp) REVERT: 5 56 GLN cc_start: 0.6284 (OUTLIER) cc_final: 0.5580 (mp10) REVERT: 5 61 LEU cc_start: 0.7858 (OUTLIER) cc_final: 0.7648 (mt) REVERT: 5 65 LYS cc_start: 0.6720 (ttpt) cc_final: 0.6351 (ptpt) REVERT: 5 82 ARG cc_start: 0.3866 (ptm160) cc_final: 0.3558 (ptm160) REVERT: 5 94 ARG cc_start: 0.5616 (tpp-160) cc_final: 0.5148 (ptt90) outliers start: 636 outliers final: 437 residues processed: 2207 average time/residue: 1.4696 time to fit residues: 5556.7375 Evaluate side-chains 2260 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 547 poor density : 1713 time to evaluate : 8.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 ILE Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 117 GLU Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 165 VAL Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 74 GLU Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 316 GLU Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 375 GLU Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 53 SER Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 220 ARG Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 40 HIS Chi-restraints excluded: chain D residue 61 ILE Chi-restraints excluded: chain D residue 117 GLU Chi-restraints excluded: chain D residue 142 PHE Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 222 LEU Chi-restraints excluded: chain D residue 279 LYS Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain F residue 30 ARG Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 66 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 88 ARG Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain G residue 57 ARG Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 185 ARG Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 202 GLU Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain G residue 218 ILE Chi-restraints excluded: chain G residue 248 LYS Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 24 ILE Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 58 HIS Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 3 ARG Chi-restraints excluded: chain I residue 12 LYS Chi-restraints excluded: chain I residue 54 CYS Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 116 LYS Chi-restraints excluded: chain I residue 118 SER Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 52 TYR Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 150 ASN Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain K residue 44 LEU Chi-restraints excluded: chain K residue 149 ILE Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 223 THR Chi-restraints excluded: chain K residue 226 ILE Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 118 GLU Chi-restraints excluded: chain L residue 136 GLU Chi-restraints excluded: chain M residue 37 GLU Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 80 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 123 GLN Chi-restraints excluded: chain N residue 198 SER Chi-restraints excluded: chain O residue 4 GLU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 144 SER Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 94 LEU Chi-restraints excluded: chain P residue 103 GLU Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 179 GLN Chi-restraints excluded: chain Q residue 20 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 73 GLN Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 136 ASN Chi-restraints excluded: chain Q residue 138 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 42 ARG Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 76 SER Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 32 SER Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 57 ARG Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 106 ASP Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 126 ARG Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 160 SER Chi-restraints excluded: chain W residue 174 LYS Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain X residue 29 SER Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 68 THR Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 4 GLN Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 62 SER Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 127 GLU Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 55 LYS Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 95 VAL Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain Z residue 106 GLN Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 70 LYS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 33 ILE Chi-restraints excluded: chain b residue 98 ILE Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 171 LEU Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 316 GLU Chi-restraints excluded: chain b residue 317 ILE Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 344 ILE Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 374 ARG Chi-restraints excluded: chain b residue 375 THR Chi-restraints excluded: chain b residue 405 GLU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 518 ILE Chi-restraints excluded: chain b residue 525 THR Chi-restraints excluded: chain b residue 538 LEU Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 75 ASN Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain d residue 31 ARG Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 41 LYS Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain e residue 19 ARG Chi-restraints excluded: chain e residue 27 ARG Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 39 ASP Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 24 LYS Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain h residue 64 GLU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 37 THR Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 72 VAL Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 24 ARG Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain k residue 7 ASP Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 69 LEU Chi-restraints excluded: chain l residue 46 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 66 ILE Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 159 ASP Chi-restraints excluded: chain m residue 196 SER Chi-restraints excluded: chain m residue 199 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 220 ASP Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 239 CYS Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 263 ASP Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 315 GLN Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 366 ASP Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 426 GLU Chi-restraints excluded: chain m residue 450 SER Chi-restraints excluded: chain m residue 459 ARG Chi-restraints excluded: chain n residue 19 SER Chi-restraints excluded: chain n residue 25 LEU Chi-restraints excluded: chain n residue 50 LYS Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 104 ARG Chi-restraints excluded: chain n residue 110 ASP Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 424 ARG Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 108 SER Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 122 LEU Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 166 VAL Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 200 MET Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 54 ILE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain q residue 198 SER Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 238 ILE Chi-restraints excluded: chain q residue 246 LYS Chi-restraints excluded: chain q residue 262 ILE Chi-restraints excluded: chain q residue 402 LEU Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 52 LYS Chi-restraints excluded: chain r residue 72 LYS Chi-restraints excluded: chain r residue 92 LEU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 175 SER Chi-restraints excluded: chain r residue 181 LYS Chi-restraints excluded: chain r residue 206 SER Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 222 GLU Chi-restraints excluded: chain r residue 227 GLU Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 259 LEU Chi-restraints excluded: chain s residue 33 MET Chi-restraints excluded: chain s residue 64 ILE Chi-restraints excluded: chain t residue 45 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 146 ARG Chi-restraints excluded: chain t residue 173 THR Chi-restraints excluded: chain t residue 216 TYR Chi-restraints excluded: chain t residue 225 HIS Chi-restraints excluded: chain t residue 238 GLN Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 282 SER Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain u residue 110 ASN Chi-restraints excluded: chain u residue 141 ILE Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 64 ASN Chi-restraints excluded: chain v residue 70 GLU Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 90 MET Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 198 ASN Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain w residue 9 LEU Chi-restraints excluded: chain w residue 35 ASP Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 129 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 193 SER Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 282 SER Chi-restraints excluded: chain x residue 292 LEU Chi-restraints excluded: chain x residue 299 ARG Chi-restraints excluded: chain x residue 306 ILE Chi-restraints excluded: chain x residue 340 ASP Chi-restraints excluded: chain x residue 382 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 408 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 454 SER Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 497 ASP Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 90 ASP Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 139 ARG Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 169 ASP Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 209 ASP Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 228 GLN Chi-restraints excluded: chain z residue 5 LEU Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain 4 residue 33 GLN Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 89 ILE Chi-restraints excluded: chain 4 residue 107 GLU Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 127 SER Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 132 THR Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 232 ARG Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 277 ASP Chi-restraints excluded: chain 4 residue 320 ASP Chi-restraints excluded: chain 4 residue 331 LYS Chi-restraints excluded: chain 4 residue 349 LYS Chi-restraints excluded: chain 4 residue 361 VAL Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 411 SER Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 475 LEU Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 507 ILE Chi-restraints excluded: chain 4 residue 522 LEU Chi-restraints excluded: chain 4 residue 525 LEU Chi-restraints excluded: chain 4 residue 530 LYS Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 56 GLN Chi-restraints excluded: chain 5 residue 61 LEU Chi-restraints excluded: chain 5 residue 92 TYR Chi-restraints excluded: chain 5 residue 111 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 812 optimal weight: 5.9990 chunk 524 optimal weight: 20.0000 chunk 784 optimal weight: 3.9990 chunk 395 optimal weight: 6.9990 chunk 258 optimal weight: 9.9990 chunk 254 optimal weight: 2.9990 chunk 835 optimal weight: 0.9990 chunk 895 optimal weight: 4.9990 chunk 649 optimal weight: 5.9990 chunk 122 optimal weight: 9.9990 chunk 1032 optimal weight: 10.0000 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 47 GLN D 32 GLN D 244 HIS F 80 GLN F 146 GLN ** F 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 145 ASN G 155 ASN ** H 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 120 ASN ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 34 GLN U 25 ASN U 88 GLN ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 304 GLN ** b 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 384 ASN n 428 GLN o 113 GLN o 204 HIS ** t 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 98 ASN ** v 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 249 HIS ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 157 GLN ** x 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 170 GLN ** 4 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7552 moved from start: 0.4273 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 166688 Z= 0.262 Angle : 0.652 14.549 241520 Z= 0.334 Chirality : 0.040 0.313 29759 Planarity : 0.005 0.075 17975 Dihedral : 23.460 179.943 64434 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 9.44 Ramachandran Plot: Outliers : 0.77 % Allowed : 6.93 % Favored : 92.30 % Rotamer: Outliers : 7.21 % Allowed : 22.63 % Favored : 70.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.32 % Twisted Proline : 0.24 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.93 (0.08), residues: 10349 helix: 0.87 (0.08), residues: 3796 sheet: -0.57 (0.13), residues: 1421 loop : -1.84 (0.08), residues: 5132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP x 304 HIS 0.017 0.001 HIS o 204 PHE 0.025 0.002 PHE D 185 TYR 0.023 0.002 TYR Y 74 ARG 0.008 0.000 ARG r 62 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2406 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 651 poor density : 1755 time to evaluate : 8.780 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: A 28 LYS cc_start: 0.7837 (mttm) cc_final: 0.7616 (mtmt) REVERT: A 36 GLU cc_start: 0.7376 (OUTLIER) cc_final: 0.6983 (mt-10) REVERT: A 51 ASP cc_start: 0.8096 (t70) cc_final: 0.7714 (t70) REVERT: A 72 ARG cc_start: 0.7045 (mtm110) cc_final: 0.6681 (mmp-170) REVERT: A 147 ARG cc_start: 0.7859 (ttt180) cc_final: 0.7392 (ttp-110) REVERT: A 181 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.8007 (pttp) REVERT: A 204 MET cc_start: 0.5447 (mtt) cc_final: 0.4791 (mtp) REVERT: B 4 ARG cc_start: 0.6731 (OUTLIER) cc_final: 0.6123 (ttt-90) REVERT: B 50 LYS cc_start: 0.8144 (OUTLIER) cc_final: 0.6685 (tptt) REVERT: B 74 GLU cc_start: 0.8151 (OUTLIER) cc_final: 0.7746 (pm20) REVERT: B 102 LEU cc_start: 0.7891 (OUTLIER) cc_final: 0.7462 (pt) REVERT: B 112 ASP cc_start: 0.6894 (t0) cc_final: 0.6446 (t0) REVERT: B 196 ARG cc_start: 0.7561 (tpm170) cc_final: 0.7044 (ttm-80) REVERT: B 236 LYS cc_start: 0.7964 (ttmt) cc_final: 0.7640 (tttp) REVERT: B 287 LYS cc_start: 0.6495 (mtpp) cc_final: 0.6167 (mtpt) REVERT: B 302 LYS cc_start: 0.8538 (mtpp) cc_final: 0.8235 (mmtm) REVERT: C 74 ILE cc_start: 0.8343 (mp) cc_final: 0.8004 (tp) REVERT: C 93 MET cc_start: 0.9204 (OUTLIER) cc_final: 0.8498 (ptp) REVERT: C 220 ARG cc_start: 0.8414 (OUTLIER) cc_final: 0.6705 (ptp90) REVERT: C 350 LYS cc_start: 0.6086 (mptt) cc_final: 0.5746 (ttmt) REVERT: C 357 GLU cc_start: 0.7153 (mt-10) cc_final: 0.6838 (mm-30) REVERT: D 20 PHE cc_start: 0.6966 (m-80) cc_final: 0.6716 (m-80) REVERT: D 25 GLU cc_start: 0.6104 (tp30) cc_final: 0.5620 (tt0) REVERT: D 83 LEU cc_start: 0.8552 (mp) cc_final: 0.8351 (mt) REVERT: D 117 GLU cc_start: 0.5381 (OUTLIER) cc_final: 0.5006 (mp0) REVERT: D 143 LYS cc_start: 0.8333 (ptpt) cc_final: 0.7713 (tptt) REVERT: D 194 LEU cc_start: 0.6994 (OUTLIER) cc_final: 0.6759 (mp) REVERT: D 208 MET cc_start: 0.6151 (mtp) cc_final: 0.5579 (mtm) REVERT: D 223 PHE cc_start: 0.6893 (m-80) cc_final: 0.5655 (m-80) REVERT: E 28 GLN cc_start: 0.8183 (tt0) cc_final: 0.7750 (tt0) REVERT: E 101 PHE cc_start: 0.6041 (OUTLIER) cc_final: 0.5470 (p90) REVERT: E 104 GLU cc_start: 0.8202 (tt0) cc_final: 0.7376 (tm-30) REVERT: E 175 LYS cc_start: 0.7604 (tttt) cc_final: 0.7243 (ttmm) REVERT: F 52 GLN cc_start: 0.7975 (tp40) cc_final: 0.7774 (tp40) REVERT: F 53 LYS cc_start: 0.7770 (tttm) cc_final: 0.7243 (ttpt) REVERT: F 68 ASP cc_start: 0.6936 (m-30) cc_final: 0.6632 (m-30) REVERT: G 47 SER cc_start: 0.8811 (t) cc_final: 0.8550 (p) REVERT: G 57 ARG cc_start: 0.7957 (OUTLIER) cc_final: 0.7489 (ttp-110) REVERT: G 63 LYS cc_start: 0.8175 (OUTLIER) cc_final: 0.7738 (tptp) REVERT: G 112 GLU cc_start: 0.7672 (tp30) cc_final: 0.7207 (pp20) REVERT: G 171 LYS cc_start: 0.7707 (tptt) cc_final: 0.7235 (mtmt) REVERT: G 185 ARG cc_start: 0.6800 (OUTLIER) cc_final: 0.6508 (ttt180) REVERT: G 206 GLU cc_start: 0.8302 (pp20) cc_final: 0.7533 (pp20) REVERT: G 208 GLU cc_start: 0.8318 (tp30) cc_final: 0.7753 (pm20) REVERT: H 8 GLN cc_start: 0.8024 (mm-40) cc_final: 0.7698 (mm-40) REVERT: H 26 LYS cc_start: 0.7840 (ttmt) cc_final: 0.7458 (ttpp) REVERT: H 49 ASN cc_start: 0.8319 (p0) cc_final: 0.8040 (p0) REVERT: H 50 ASN cc_start: 0.8173 (m-40) cc_final: 0.7838 (t0) REVERT: H 58 HIS cc_start: 0.8316 (OUTLIER) cc_final: 0.6962 (m90) REVERT: H 78 MET cc_start: 0.8039 (mtm) cc_final: 0.7813 (mtm) REVERT: H 86 TYR cc_start: 0.8623 (m-80) cc_final: 0.8332 (m-80) REVERT: H 89 LYS cc_start: 0.8315 (mttt) cc_final: 0.7941 (mtmt) REVERT: H 93 VAL cc_start: 0.8953 (OUTLIER) cc_final: 0.8573 (m) REVERT: H 102 ASN cc_start: 0.7818 (m-40) cc_final: 0.7231 (p0) REVERT: H 121 LYS cc_start: 0.7342 (OUTLIER) cc_final: 0.7040 (mmmt) REVERT: H 176 LEU cc_start: 0.7652 (OUTLIER) cc_final: 0.7095 (mp) REVERT: I 3 ARG cc_start: 0.6861 (OUTLIER) cc_final: 0.6441 (ttm-80) REVERT: I 14 ARG cc_start: 0.7540 (ttm-80) cc_final: 0.6968 (ttt90) REVERT: I 60 THR cc_start: 0.6103 (OUTLIER) cc_final: 0.5796 (p) REVERT: I 74 LYS cc_start: 0.7286 (mttt) cc_final: 0.6744 (mtpt) REVERT: I 107 GLU cc_start: 0.6642 (mt-10) cc_final: 0.6176 (mp0) REVERT: I 124 LYS cc_start: 0.6282 (mttt) cc_final: 0.5957 (mtpp) REVERT: J 52 TYR cc_start: 0.5095 (OUTLIER) cc_final: 0.4683 (p90) REVERT: K 141 PHE cc_start: 0.7840 (t80) cc_final: 0.7200 (m-10) REVERT: K 147 GLU cc_start: 0.7027 (tt0) cc_final: 0.6121 (tt0) REVERT: L 9 ILE cc_start: 0.5354 (OUTLIER) cc_final: 0.4830 (tp) REVERT: L 12 ASN cc_start: 0.7071 (OUTLIER) cc_final: 0.6313 (p0) REVERT: L 23 LYS cc_start: 0.6061 (OUTLIER) cc_final: 0.5683 (tptp) REVERT: L 110 ASP cc_start: 0.7221 (m-30) cc_final: 0.6607 (m-30) REVERT: L 136 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7889 (tm-30) REVERT: L 176 GLU cc_start: 0.7124 (mt-10) cc_final: 0.6804 (mp0) REVERT: L 184 GLU cc_start: 0.8127 (tt0) cc_final: 0.7634 (tp30) REVERT: M 27 GLN cc_start: 0.7402 (mm-40) cc_final: 0.7078 (mm-40) REVERT: M 50 LYS cc_start: 0.7623 (tptp) cc_final: 0.7319 (mmmt) REVERT: M 102 LYS cc_start: 0.7097 (tppp) cc_final: 0.6715 (tppt) REVERT: N 15 GLN cc_start: 0.8084 (mm-40) cc_final: 0.7859 (mm-40) REVERT: N 24 ARG cc_start: 0.7908 (ttp80) cc_final: 0.7150 (ttt90) REVERT: N 124 ASP cc_start: 0.8308 (t70) cc_final: 0.8090 (t70) REVERT: N 192 LYS cc_start: 0.8270 (tttm) cc_final: 0.7962 (ttmt) REVERT: O 84 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8843 (tt) REVERT: O 116 LYS cc_start: 0.8900 (OUTLIER) cc_final: 0.8671 (tptt) REVERT: O 129 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.8254 (mp) REVERT: P 112 LEU cc_start: 0.7719 (OUTLIER) cc_final: 0.7185 (mp) REVERT: P 131 ARG cc_start: 0.7645 (mmm-85) cc_final: 0.6873 (mmt-90) REVERT: P 140 GLU cc_start: 0.8816 (mt-10) cc_final: 0.8597 (mt-10) REVERT: P 153 LYS cc_start: 0.7996 (tptt) cc_final: 0.7503 (tmmt) REVERT: P 175 ARG cc_start: 0.7344 (ttp-170) cc_final: 0.7062 (ptm160) REVERT: P 179 GLN cc_start: 0.7472 (OUTLIER) cc_final: 0.7104 (mt0) REVERT: Q 20 LYS cc_start: 0.8092 (OUTLIER) cc_final: 0.7852 (tptm) REVERT: Q 50 LYS cc_start: 0.7658 (mmtp) cc_final: 0.7087 (tttm) REVERT: Q 120 GLU cc_start: 0.7518 (pm20) cc_final: 0.7316 (pm20) REVERT: Q 135 GLN cc_start: 0.7798 (pm20) cc_final: 0.7596 (pm20) REVERT: R 10 LEU cc_start: 0.7704 (OUTLIER) cc_final: 0.7495 (mp) REVERT: R 42 ARG cc_start: 0.8123 (OUTLIER) cc_final: 0.7665 (mtt90) REVERT: R 98 ARG cc_start: 0.8066 (OUTLIER) cc_final: 0.7003 (ttt180) REVERT: R 114 LYS cc_start: 0.7169 (mmtt) cc_final: 0.6778 (mtpp) REVERT: S 21 GLU cc_start: 0.8359 (mt-10) cc_final: 0.7465 (pp20) REVERT: S 23 LYS cc_start: 0.6886 (mtmt) cc_final: 0.6581 (mtpp) REVERT: S 39 SER cc_start: 0.7739 (t) cc_final: 0.7291 (p) REVERT: S 44 PHE cc_start: 0.7044 (m-80) cc_final: 0.6601 (m-10) REVERT: S 47 LYS cc_start: 0.7167 (mttp) cc_final: 0.6890 (ttpt) REVERT: S 52 LYS cc_start: 0.5912 (mtmm) cc_final: 0.5493 (mmtt) REVERT: S 57 GLU cc_start: 0.9135 (OUTLIER) cc_final: 0.8675 (pt0) REVERT: S 89 ASN cc_start: 0.8335 (m-40) cc_final: 0.8002 (m-40) REVERT: S 119 ARG cc_start: 0.6117 (OUTLIER) cc_final: 0.5869 (mmt-90) REVERT: T 64 VAL cc_start: 0.7856 (t) cc_final: 0.7469 (p) REVERT: T 120 LYS cc_start: 0.5906 (ttmt) cc_final: 0.5174 (ptmt) REVERT: T 131 GLN cc_start: 0.8094 (tp40) cc_final: 0.7737 (tt0) REVERT: T 156 TYR cc_start: 0.5253 (OUTLIER) cc_final: 0.4045 (m-10) REVERT: U 13 LYS cc_start: 0.7631 (mtpt) cc_final: 0.6703 (ptpt) REVERT: U 102 GLU cc_start: 0.7393 (mt-10) cc_final: 0.7035 (mt-10) REVERT: V 10 LYS cc_start: 0.7454 (ttpt) cc_final: 0.7087 (tptm) REVERT: V 14 SER cc_start: 0.8958 (m) cc_final: 0.8469 (t) REVERT: V 74 MET cc_start: 0.8743 (ptp) cc_final: 0.8407 (ptp) REVERT: V 83 LYS cc_start: 0.7286 (OUTLIER) cc_final: 0.7031 (tmtt) REVERT: W 6 ARG cc_start: 0.7436 (OUTLIER) cc_final: 0.6696 (ttt-90) REVERT: W 22 ASN cc_start: 0.5707 (OUTLIER) cc_final: 0.5359 (t0) REVERT: W 29 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7049 (mt-10) REVERT: W 57 ARG cc_start: 0.6193 (OUTLIER) cc_final: 0.5834 (mtm-85) REVERT: W 114 GLU cc_start: 0.7390 (tp30) cc_final: 0.7180 (tp30) REVERT: W 126 ARG cc_start: 0.6087 (OUTLIER) cc_final: 0.4983 (mtt-85) REVERT: W 158 ILE cc_start: 0.7702 (mm) cc_final: 0.7255 (tp) REVERT: W 162 GLU cc_start: 0.7636 (tm-30) cc_final: 0.7349 (tt0) REVERT: W 187 LEU cc_start: 0.6739 (OUTLIER) cc_final: 0.6424 (tt) REVERT: X 85 GLN cc_start: 0.8226 (tt0) cc_final: 0.7927 (tt0) REVERT: Y 25 SER cc_start: 0.8417 (p) cc_final: 0.8065 (p) REVERT: Y 26 GLN cc_start: 0.8349 (mm-40) cc_final: 0.7904 (mp10) REVERT: Y 46 LYS cc_start: 0.8062 (tttt) cc_final: 0.7705 (ttmt) REVERT: Y 55 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7296 (mp0) REVERT: Y 74 TYR cc_start: 0.7728 (OUTLIER) cc_final: 0.6440 (m-80) REVERT: Y 127 GLU cc_start: 0.5677 (OUTLIER) cc_final: 0.5301 (pt0) REVERT: Z 15 ARG cc_start: 0.8386 (OUTLIER) cc_final: 0.7596 (mtt180) REVERT: Z 30 ASP cc_start: 0.8488 (t70) cc_final: 0.7800 (p0) REVERT: Z 56 LYS cc_start: 0.7540 (mttp) cc_final: 0.7179 (mmmt) REVERT: Z 85 TYR cc_start: 0.8170 (m-80) cc_final: 0.7798 (m-80) REVERT: Z 106 GLN cc_start: 0.8504 (OUTLIER) cc_final: 0.8208 (tp40) REVERT: Z 109 GLU cc_start: 0.8252 (mp0) cc_final: 0.7851 (mp0) REVERT: Z 134 LEU cc_start: 0.7768 (OUTLIER) cc_final: 0.7512 (tm) REVERT: a 70 LYS cc_start: 0.7711 (OUTLIER) cc_final: 0.7428 (ttmt) REVERT: a 87 ARG cc_start: 0.7139 (ttm170) cc_final: 0.6882 (ttp-110) REVERT: a 115 LYS cc_start: 0.7611 (OUTLIER) cc_final: 0.7176 (tttt) REVERT: a 120 ASN cc_start: 0.8065 (OUTLIER) cc_final: 0.7478 (t0) REVERT: a 135 GLU cc_start: 0.7683 (tm-30) cc_final: 0.7459 (tm-30) REVERT: b 47 MET cc_start: 0.8758 (mtt) cc_final: 0.8247 (mtt) REVERT: b 55 GLU cc_start: 0.7713 (mm-30) cc_final: 0.7343 (mt-10) REVERT: b 66 LYS cc_start: 0.7813 (mtpt) cc_final: 0.7557 (mttp) REVERT: b 120 GLN cc_start: 0.7922 (OUTLIER) cc_final: 0.6818 (mp-120) REVERT: b 142 LYS cc_start: 0.8167 (OUTLIER) cc_final: 0.7770 (mtpp) REVERT: b 164 ASP cc_start: 0.7304 (t0) cc_final: 0.6827 (t0) REVERT: b 180 LYS cc_start: 0.7423 (OUTLIER) cc_final: 0.7153 (pttm) REVERT: b 193 ASP cc_start: 0.7759 (m-30) cc_final: 0.7189 (t0) REVERT: b 202 LYS cc_start: 0.8228 (mtmm) cc_final: 0.7944 (mtpt) REVERT: b 212 LYS cc_start: 0.6948 (tppt) cc_final: 0.6681 (ttmm) REVERT: b 233 ASN cc_start: 0.7474 (OUTLIER) cc_final: 0.7101 (m-40) REVERT: b 254 MET cc_start: 0.8278 (mtp) cc_final: 0.7959 (mtt) REVERT: b 316 GLU cc_start: 0.6604 (OUTLIER) cc_final: 0.5944 (tm-30) REVERT: b 334 LYS cc_start: 0.7032 (mttp) cc_final: 0.6609 (mmtm) REVERT: b 375 THR cc_start: 0.8262 (OUTLIER) cc_final: 0.7832 (t) REVERT: b 383 LYS cc_start: 0.7964 (mtmm) cc_final: 0.7592 (ptmm) REVERT: b 452 LYS cc_start: 0.7557 (ttmt) cc_final: 0.6977 (tttt) REVERT: b 506 GLU cc_start: 0.7431 (tm-30) cc_final: 0.6703 (mt-10) REVERT: b 533 GLU cc_start: 0.7925 (tp30) cc_final: 0.7402 (tp30) REVERT: b 554 ARG cc_start: 0.7767 (mtp-110) cc_final: 0.7286 (mtt180) REVERT: b 585 GLN cc_start: 0.7370 (OUTLIER) cc_final: 0.6588 (tt0) REVERT: b 587 ASP cc_start: 0.7987 (OUTLIER) cc_final: 0.7581 (p0) REVERT: b 610 ARG cc_start: 0.6506 (OUTLIER) cc_final: 0.5955 (mtm110) REVERT: b 611 ARG cc_start: 0.7311 (OUTLIER) cc_final: 0.4726 (mpt-90) REVERT: c 35 ARG cc_start: 0.7410 (mtm-85) cc_final: 0.7073 (mtp180) REVERT: c 36 GLN cc_start: 0.7808 (mt0) cc_final: 0.7500 (mt0) REVERT: c 38 LYS cc_start: 0.7977 (mttm) cc_final: 0.7675 (mttm) REVERT: c 66 LYS cc_start: 0.7131 (mppt) cc_final: 0.6492 (tttt) REVERT: c 71 GLN cc_start: 0.8940 (OUTLIER) cc_final: 0.8513 (mp10) REVERT: d 6 ASP cc_start: 0.6781 (OUTLIER) cc_final: 0.6456 (t0) REVERT: d 27 LYS cc_start: 0.7894 (mttt) cc_final: 0.7569 (mtmm) REVERT: d 35 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7814 (tt0) REVERT: d 38 LYS cc_start: 0.7401 (tttt) cc_final: 0.7097 (mttp) REVERT: e 19 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.7709 (ttm170) REVERT: e 24 ARG cc_start: 0.8299 (mtt-85) cc_final: 0.7972 (mtp180) REVERT: e 27 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.8329 (ptt180) REVERT: e 87 MET cc_start: 0.7943 (mpm) cc_final: 0.7459 (mpp) REVERT: e 91 THR cc_start: 0.8248 (m) cc_final: 0.7825 (p) REVERT: e 126 LEU cc_start: 0.7100 (OUTLIER) cc_final: 0.6395 (mm) REVERT: f 21 ARG cc_start: 0.8054 (mtt90) cc_final: 0.7704 (mmm-85) REVERT: f 33 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7528 (mm-30) REVERT: f 62 SER cc_start: 0.6997 (t) cc_final: 0.6416 (p) REVERT: f 92 LYS cc_start: 0.7750 (ttmt) cc_final: 0.7018 (ptmt) REVERT: g 21 LYS cc_start: 0.7109 (ttmt) cc_final: 0.6533 (tttp) REVERT: g 24 LYS cc_start: 0.7564 (OUTLIER) cc_final: 0.7080 (ttmt) REVERT: g 49 SER cc_start: 0.8270 (m) cc_final: 0.7780 (p) REVERT: g 98 GLN cc_start: 0.7851 (OUTLIER) cc_final: 0.7497 (tt0) REVERT: g 103 LYS cc_start: 0.7604 (mtpp) cc_final: 0.7337 (mmtt) REVERT: h 8 GLU cc_start: 0.8398 (mt-10) cc_final: 0.7986 (pt0) REVERT: h 44 ILE cc_start: 0.8926 (tt) cc_final: 0.8512 (mt) REVERT: h 60 GLU cc_start: 0.8090 (tt0) cc_final: 0.7765 (tt0) REVERT: h 76 GLN cc_start: 0.7974 (pt0) cc_final: 0.7753 (mt0) REVERT: h 89 ARG cc_start: 0.8333 (OUTLIER) cc_final: 0.7778 (mtm110) REVERT: h 102 GLU cc_start: 0.7736 (OUTLIER) cc_final: 0.7317 (tp30) REVERT: h 107 LYS cc_start: 0.7364 (tppp) cc_final: 0.6693 (tmtt) REVERT: h 113 GLN cc_start: 0.8607 (tp40) cc_final: 0.8340 (tp40) REVERT: i 12 ASN cc_start: 0.7188 (m-40) cc_final: 0.6828 (m-40) REVERT: i 68 ARG cc_start: 0.6720 (mmm-85) cc_final: 0.6519 (ttm-80) REVERT: i 76 ARG cc_start: 0.7195 (OUTLIER) cc_final: 0.6525 (mmt180) REVERT: i 80 PHE cc_start: 0.8182 (t80) cc_final: 0.7894 (t80) REVERT: j 5 THR cc_start: 0.8662 (OUTLIER) cc_final: 0.8380 (m) REVERT: j 17 THR cc_start: 0.8641 (OUTLIER) cc_final: 0.8362 (p) REVERT: j 20 ASN cc_start: 0.8909 (m-40) cc_final: 0.8673 (m-40) REVERT: j 24 ARG cc_start: 0.8684 (OUTLIER) cc_final: 0.8057 (ttt-90) REVERT: j 25 ARG cc_start: 0.8800 (OUTLIER) cc_final: 0.8543 (tpt-90) REVERT: j 68 LYS cc_start: 0.8605 (mtpp) cc_final: 0.8311 (mtpp) REVERT: j 75 LYS cc_start: 0.8268 (ttpp) cc_final: 0.7970 (ttpp) REVERT: k 7 ASP cc_start: 0.8219 (OUTLIER) cc_final: 0.7711 (p0) REVERT: k 31 LEU cc_start: 0.6688 (OUTLIER) cc_final: 0.6428 (mp) REVERT: k 39 ARG cc_start: 0.6929 (ttt-90) cc_final: 0.6552 (tpp-160) REVERT: l 46 ARG cc_start: 0.8513 (OUTLIER) cc_final: 0.7622 (mtt180) REVERT: m 27 GLU cc_start: 0.7847 (tt0) cc_final: 0.7245 (tp30) REVERT: m 46 LYS cc_start: 0.7237 (mmtp) cc_final: 0.6922 (mttt) REVERT: m 47 GLU cc_start: 0.7979 (pt0) cc_final: 0.7307 (pm20) REVERT: m 75 ARG cc_start: 0.7547 (mtt180) cc_final: 0.7342 (ttm-80) REVERT: m 148 LYS cc_start: 0.7353 (OUTLIER) cc_final: 0.6961 (mptt) REVERT: m 151 ARG cc_start: 0.7885 (OUTLIER) cc_final: 0.7244 (tmm-80) REVERT: m 162 LYS cc_start: 0.7900 (ttmm) cc_final: 0.7159 (tptp) REVERT: m 199 LYS cc_start: 0.6696 (OUTLIER) cc_final: 0.6310 (ttpp) REVERT: m 213 ASN cc_start: 0.7481 (OUTLIER) cc_final: 0.6901 (m-40) REVERT: m 238 ARG cc_start: 0.6388 (ttp-170) cc_final: 0.6171 (mtp180) REVERT: m 249 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.6970 (mp0) REVERT: m 263 ASP cc_start: 0.8163 (OUTLIER) cc_final: 0.6700 (m-30) REVERT: m 287 HIS cc_start: 0.8760 (OUTLIER) cc_final: 0.8187 (t70) REVERT: m 308 GLN cc_start: 0.7060 (tt0) cc_final: 0.6678 (tp40) REVERT: m 313 ARG cc_start: 0.7102 (mmm160) cc_final: 0.6670 (mmt90) REVERT: m 337 LYS cc_start: 0.8049 (ttpt) cc_final: 0.7297 (tptt) REVERT: m 342 GLN cc_start: 0.8461 (mm-40) cc_final: 0.6956 (pt0) REVERT: m 351 LYS cc_start: 0.7975 (OUTLIER) cc_final: 0.7357 (mptt) REVERT: m 359 MET cc_start: 0.6944 (mmt) cc_final: 0.5933 (mmt) REVERT: m 459 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.6221 (mpt180) REVERT: m 467 LEU cc_start: 0.7930 (mt) cc_final: 0.7708 (mm) REVERT: n 25 LEU cc_start: 0.7636 (OUTLIER) cc_final: 0.7349 (mt) REVERT: n 49 LYS cc_start: 0.6669 (mttt) cc_final: 0.6352 (mtpt) REVERT: n 130 ARG cc_start: 0.7818 (tmm160) cc_final: 0.7305 (ttm110) REVERT: n 195 GLU cc_start: 0.7731 (mt-10) cc_final: 0.6937 (mt-10) REVERT: n 216 ARG cc_start: 0.6938 (mmt180) cc_final: 0.5499 (mtm180) REVERT: n 230 HIS cc_start: 0.7023 (OUTLIER) cc_final: 0.6276 (t70) REVERT: n 252 LYS cc_start: 0.7505 (mttt) cc_final: 0.7289 (mmmt) REVERT: n 390 GLU cc_start: 0.7526 (tp30) cc_final: 0.6155 (tt0) REVERT: n 393 MET cc_start: 0.7978 (mmp) cc_final: 0.6525 (tmm) REVERT: n 403 ASP cc_start: 0.5830 (OUTLIER) cc_final: 0.5183 (p0) REVERT: n 404 MET cc_start: 0.7709 (mpt) cc_final: 0.6867 (mmm) REVERT: n 424 ARG cc_start: 0.7198 (OUTLIER) cc_final: 0.6811 (mtm180) REVERT: n 451 GLU cc_start: 0.7411 (mt-10) cc_final: 0.7132 (mt-10) REVERT: o 119 GLU cc_start: 0.6731 (OUTLIER) cc_final: 0.5907 (tm-30) REVERT: o 163 GLN cc_start: 0.7125 (mm110) cc_final: 0.6760 (mm-40) REVERT: o 175 LYS cc_start: 0.6518 (mttt) cc_final: 0.6146 (mmtp) REVERT: o 177 TYR cc_start: 0.6919 (t80) cc_final: 0.6593 (t80) REVERT: o 179 TYR cc_start: 0.6918 (m-10) cc_final: 0.6502 (m-10) REVERT: o 186 GLU cc_start: 0.6226 (mm-30) cc_final: 0.4850 (tp30) REVERT: o 204 HIS cc_start: 0.6211 (OUTLIER) cc_final: 0.5847 (p-80) REVERT: p 61 LYS cc_start: 0.7546 (mmtt) cc_final: 0.7044 (tttm) REVERT: p 88 GLU cc_start: 0.6120 (OUTLIER) cc_final: 0.5777 (mp0) REVERT: q 228 ASN cc_start: 0.7972 (t0) cc_final: 0.7111 (t0) REVERT: q 257 LYS cc_start: 0.8267 (tttm) cc_final: 0.7966 (ttpt) REVERT: q 382 LYS cc_start: 0.5569 (mtmt) cc_final: 0.5340 (mtmt) REVERT: q 424 GLN cc_start: 0.8323 (mt0) cc_final: 0.7863 (mt0) REVERT: q 442 LYS cc_start: 0.7305 (mptt) cc_final: 0.6383 (tttt) REVERT: q 453 ASP cc_start: 0.7329 (p0) cc_final: 0.6956 (p0) REVERT: r 22 GLU cc_start: 0.6328 (mt-10) cc_final: 0.5917 (tt0) REVERT: r 23 ARG cc_start: 0.6955 (mpt180) cc_final: 0.6563 (mpt180) REVERT: r 34 LYS cc_start: 0.7528 (mttt) cc_final: 0.7113 (mmmt) REVERT: r 53 LYS cc_start: 0.7566 (mttt) cc_final: 0.6977 (mttm) REVERT: r 57 GLU cc_start: 0.7490 (mp0) cc_final: 0.6741 (mp0) REVERT: r 66 LYS cc_start: 0.6974 (tptt) cc_final: 0.6668 (tptp) REVERT: r 69 GLU cc_start: 0.7461 (mt-10) cc_final: 0.7153 (tm-30) REVERT: r 141 LYS cc_start: 0.8285 (mttp) cc_final: 0.7586 (mmtm) REVERT: r 169 GLU cc_start: 0.8625 (tt0) cc_final: 0.7769 (tt0) REVERT: r 181 LYS cc_start: 0.8507 (OUTLIER) cc_final: 0.8094 (mtmt) REVERT: r 211 GLN cc_start: 0.8257 (OUTLIER) cc_final: 0.7950 (mt0) REVERT: r 252 ASP cc_start: 0.7880 (p0) cc_final: 0.7434 (p0) REVERT: s 4 ARG cc_start: 0.7277 (mtt180) cc_final: 0.6565 (mtt90) REVERT: s 33 MET cc_start: 0.5676 (OUTLIER) cc_final: 0.5190 (tmm) REVERT: s 46 LYS cc_start: 0.6322 (tttt) cc_final: 0.5135 (ttpp) REVERT: t 41 ARG cc_start: 0.6556 (mtt180) cc_final: 0.6141 (mtm-85) REVERT: t 146 ARG cc_start: 0.7859 (OUTLIER) cc_final: 0.7546 (tpt-90) REVERT: t 214 ILE cc_start: 0.7461 (mm) cc_final: 0.7254 (mm) REVERT: t 216 TYR cc_start: 0.5466 (OUTLIER) cc_final: 0.5145 (t80) REVERT: t 248 GLU cc_start: 0.7615 (mp0) cc_final: 0.7376 (mp0) REVERT: t 272 LYS cc_start: 0.7836 (mttt) cc_final: 0.7120 (tttp) REVERT: u 27 LYS cc_start: 0.7320 (OUTLIER) cc_final: 0.6422 (mtpt) REVERT: u 93 MET cc_start: 0.8327 (mtm) cc_final: 0.8080 (mtp) REVERT: u 97 GLU cc_start: 0.7152 (tt0) cc_final: 0.6603 (tp30) REVERT: u 117 GLU cc_start: 0.7418 (mt-10) cc_final: 0.7068 (tt0) REVERT: u 118 LYS cc_start: 0.7299 (mtmt) cc_final: 0.6848 (tptt) REVERT: u 123 ASP cc_start: 0.7285 (m-30) cc_final: 0.6941 (m-30) REVERT: u 125 LYS cc_start: 0.7687 (mmmt) cc_final: 0.7430 (ttmt) REVERT: u 143 ARG cc_start: 0.6201 (ttt180) cc_final: 0.5487 (ttp-170) REVERT: u 147 LYS cc_start: 0.6555 (mtpt) cc_final: 0.6207 (mmtm) REVERT: v 60 PHE cc_start: 0.2062 (OUTLIER) cc_final: 0.0463 (m-80) REVERT: v 98 ASN cc_start: 0.6673 (m110) cc_final: 0.6423 (m-40) REVERT: v 123 LYS cc_start: 0.6926 (mmtt) cc_final: 0.6689 (tptp) REVERT: v 129 LYS cc_start: 0.7529 (tttt) cc_final: 0.6951 (tppt) REVERT: v 158 LYS cc_start: 0.8190 (tttt) cc_final: 0.7903 (ttpp) REVERT: v 168 GLU cc_start: 0.6450 (mm-30) cc_final: 0.6207 (mp0) REVERT: v 171 ASP cc_start: 0.8198 (OUTLIER) cc_final: 0.7930 (p0) REVERT: v 207 LYS cc_start: 0.7127 (OUTLIER) cc_final: 0.6618 (pttt) REVERT: v 218 LEU cc_start: 0.7639 (mt) cc_final: 0.7318 (mp) REVERT: v 232 PHE cc_start: 0.7310 (m-80) cc_final: 0.6915 (m-80) REVERT: v 286 GLN cc_start: 0.7133 (mm-40) cc_final: 0.6913 (mm-40) REVERT: w 14 GLU cc_start: 0.8096 (pt0) cc_final: 0.7353 (tp30) REVERT: w 45 ARG cc_start: 0.6355 (ttp80) cc_final: 0.6137 (ttp80) REVERT: w 74 THR cc_start: 0.7901 (p) cc_final: 0.7587 (t) REVERT: w 111 MET cc_start: 0.7368 (mpt) cc_final: 0.6349 (mmm) REVERT: w 128 ARG cc_start: 0.5802 (ttt-90) cc_final: 0.5183 (ttt-90) REVERT: w 132 MET cc_start: 0.8255 (mtm) cc_final: 0.7986 (mmm) REVERT: w 144 LYS cc_start: 0.8212 (tptp) cc_final: 0.7853 (ttmt) REVERT: w 181 ARG cc_start: 0.6961 (mtt180) cc_final: 0.6263 (mtm110) REVERT: w 183 GLU cc_start: 0.7723 (tm-30) cc_final: 0.7356 (tm-30) REVERT: x 11 LYS cc_start: 0.8034 (mttt) cc_final: 0.7256 (ptmt) REVERT: x 142 HIS cc_start: 0.6418 (OUTLIER) cc_final: 0.5171 (p90) REVERT: x 159 MET cc_start: 0.7087 (tmm) cc_final: 0.6638 (tmm) REVERT: x 179 MET cc_start: 0.6884 (ttp) cc_final: 0.6477 (ttm) REVERT: x 180 HIS cc_start: 0.5822 (m90) cc_final: 0.5615 (m-70) REVERT: x 208 ASN cc_start: 0.8035 (m-40) cc_final: 0.7508 (m-40) REVERT: x 272 TYR cc_start: 0.5744 (OUTLIER) cc_final: 0.5179 (p90) REVERT: x 299 ARG cc_start: 0.7816 (OUTLIER) cc_final: 0.7357 (ptp-110) REVERT: x 323 VAL cc_start: 0.8525 (t) cc_final: 0.8250 (p) REVERT: x 358 GLU cc_start: 0.7656 (tt0) cc_final: 0.7161 (tp30) REVERT: x 373 MET cc_start: 0.5514 (mmp) cc_final: 0.5239 (tpp) REVERT: x 398 MET cc_start: 0.8345 (mtt) cc_final: 0.8085 (mtm) REVERT: x 404 LEU cc_start: 0.7322 (OUTLIER) cc_final: 0.6996 (pt) REVERT: y 1 MET cc_start: 0.4958 (mmt) cc_final: 0.4513 (mmt) REVERT: y 32 GLU cc_start: 0.8559 (mt-10) cc_final: 0.8351 (mt-10) REVERT: y 123 ARG cc_start: 0.5964 (ttt-90) cc_final: 0.5721 (ttm-80) REVERT: y 139 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.7593 (mmm160) REVERT: y 192 VAL cc_start: 0.8570 (OUTLIER) cc_final: 0.8252 (p) REVERT: y 209 ASP cc_start: 0.8513 (OUTLIER) cc_final: 0.7863 (m-30) REVERT: y 223 ARG cc_start: 0.7638 (mtm110) cc_final: 0.7361 (ttm110) REVERT: y 238 ASP cc_start: 0.7126 (m-30) cc_final: 0.6350 (p0) REVERT: 4 71 PHE cc_start: 0.7703 (t80) cc_final: 0.7346 (t80) REVERT: 4 75 ARG cc_start: 0.7680 (mmp-170) cc_final: 0.7170 (mmm160) REVERT: 4 83 LYS cc_start: 0.5558 (mmtt) cc_final: 0.5007 (mtmt) REVERT: 4 107 GLU cc_start: 0.6332 (OUTLIER) cc_final: 0.5921 (mp0) REVERT: 4 152 SER cc_start: 0.8126 (t) cc_final: 0.7577 (p) REVERT: 4 158 MET cc_start: 0.4934 (ptm) cc_final: 0.4680 (ptm) REVERT: 4 176 LEU cc_start: 0.7218 (tp) cc_final: 0.6931 (tt) REVERT: 4 191 MET cc_start: 0.7076 (tpp) cc_final: 0.6686 (tpp) REVERT: 4 221 GLN cc_start: 0.6701 (mt0) cc_final: 0.6245 (tm-30) REVERT: 4 248 ARG cc_start: 0.7182 (tmt-80) cc_final: 0.6443 (tpm170) REVERT: 4 250 PHE cc_start: 0.7368 (m-80) cc_final: 0.6958 (m-80) REVERT: 4 323 MET cc_start: 0.7697 (mmm) cc_final: 0.5790 (tpp) REVERT: 4 331 LYS cc_start: 0.7733 (OUTLIER) cc_final: 0.7025 (mmtp) REVERT: 4 347 SER cc_start: 0.7249 (m) cc_final: 0.6892 (t) REVERT: 4 384 LYS cc_start: 0.7669 (mttm) cc_final: 0.7103 (mmmt) REVERT: 4 388 TYR cc_start: 0.8082 (m-80) cc_final: 0.7821 (m-80) REVERT: 4 551 GLN cc_start: 0.5349 (mp10) cc_final: 0.5147 (mp10) REVERT: 4 568 LEU cc_start: 0.5295 (OUTLIER) cc_final: 0.4992 (pp) REVERT: 5 56 GLN cc_start: 0.6199 (OUTLIER) cc_final: 0.5473 (mp10) REVERT: 5 61 LEU cc_start: 0.7850 (OUTLIER) cc_final: 0.7647 (mt) REVERT: 5 65 LYS cc_start: 0.6700 (ttpt) cc_final: 0.6322 (ptpt) REVERT: 5 82 ARG cc_start: 0.3959 (ptm160) cc_final: 0.3613 (ptm160) REVERT: 5 105 GLU cc_start: 0.6861 (pt0) cc_final: 0.5779 (tp30) outliers start: 651 outliers final: 479 residues processed: 2196 average time/residue: 1.5442 time to fit residues: 5863.8554 Evaluate side-chains 2303 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 595 poor density : 1708 time to evaluate : 8.678 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 ILE Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 117 GLU Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain A residue 165 VAL Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain B residue 4 ARG Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 74 GLU Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 136 LYS Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 156 SER Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain B residue 385 LYS Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 53 SER Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 220 ARG Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 232 SER Chi-restraints excluded: chain C residue 269 SER Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 32 GLN Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 40 HIS Chi-restraints excluded: chain D residue 41 LYS Chi-restraints excluded: chain D residue 61 ILE Chi-restraints excluded: chain D residue 117 GLU Chi-restraints excluded: chain D residue 142 PHE Chi-restraints excluded: chain D residue 155 THR Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 222 LEU Chi-restraints excluded: chain D residue 279 LYS Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 33 SER Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 66 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 88 ARG Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain G residue 57 ARG Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 185 ARG Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 202 GLU Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain G residue 218 ILE Chi-restraints excluded: chain G residue 248 LYS Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 24 ILE Chi-restraints excluded: chain H residue 58 HIS Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 70 THR Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 121 LYS Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 3 ARG Chi-restraints excluded: chain I residue 12 LYS Chi-restraints excluded: chain I residue 54 CYS Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 116 LYS Chi-restraints excluded: chain I residue 118 SER Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 52 TYR Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 120 ILE Chi-restraints excluded: chain J residue 150 ASN Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain K residue 44 LEU Chi-restraints excluded: chain K residue 125 LEU Chi-restraints excluded: chain K residue 149 ILE Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 223 THR Chi-restraints excluded: chain K residue 226 ILE Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 118 GLU Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 136 GLU Chi-restraints excluded: chain M residue 37 GLU Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 80 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 123 GLN Chi-restraints excluded: chain N residue 198 SER Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 144 SER Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 164 SER Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 94 LEU Chi-restraints excluded: chain P residue 96 GLN Chi-restraints excluded: chain P residue 103 GLU Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 179 GLN Chi-restraints excluded: chain Q residue 20 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 136 ASN Chi-restraints excluded: chain Q residue 138 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 42 ARG Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 76 SER Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 156 TYR Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 32 SER Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 64 THR Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 83 LYS Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 57 ARG Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 106 ASP Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 126 ARG Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 160 SER Chi-restraints excluded: chain W residue 174 LYS Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain W residue 190 THR Chi-restraints excluded: chain X residue 29 SER Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 68 THR Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 4 GLN Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 62 SER Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 127 GLU Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 55 LYS Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 95 VAL Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 106 GLN Chi-restraints excluded: chain Z residue 128 GLN Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 70 LYS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 32 VAL Chi-restraints excluded: chain b residue 33 ILE Chi-restraints excluded: chain b residue 98 ILE Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 171 LEU Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 316 GLU Chi-restraints excluded: chain b residue 317 ILE Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 344 ILE Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 374 ARG Chi-restraints excluded: chain b residue 375 THR Chi-restraints excluded: chain b residue 405 GLU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 518 ILE Chi-restraints excluded: chain b residue 525 THR Chi-restraints excluded: chain b residue 538 LEU Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 610 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 14 LEU Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 71 GLN Chi-restraints excluded: chain c residue 75 ASN Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain d residue 6 ASP Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 41 LYS Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain e residue 19 ARG Chi-restraints excluded: chain e residue 27 ARG Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 39 ASP Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 66 LEU Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 24 LYS Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain h residue 64 GLU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain h residue 94 LYS Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 37 THR Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 72 VAL Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 24 ARG Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain k residue 7 ASP Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 69 LEU Chi-restraints excluded: chain l residue 46 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 66 ILE Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 151 ARG Chi-restraints excluded: chain m residue 159 ASP Chi-restraints excluded: chain m residue 196 SER Chi-restraints excluded: chain m residue 199 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 213 ASN Chi-restraints excluded: chain m residue 220 ASP Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 239 CYS Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 263 ASP Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 300 ILE Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 315 GLN Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 385 ARG Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 426 GLU Chi-restraints excluded: chain m residue 450 SER Chi-restraints excluded: chain m residue 459 ARG Chi-restraints excluded: chain n residue 19 SER Chi-restraints excluded: chain n residue 25 LEU Chi-restraints excluded: chain n residue 50 LYS Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 110 ASP Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 403 ASP Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 424 ARG Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 108 SER Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 122 LEU Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 166 VAL Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 200 MET Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 54 ILE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain q residue 198 SER Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 230 ASN Chi-restraints excluded: chain q residue 238 ILE Chi-restraints excluded: chain q residue 240 LYS Chi-restraints excluded: chain q residue 246 LYS Chi-restraints excluded: chain q residue 262 ILE Chi-restraints excluded: chain q residue 402 LEU Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 426 SER Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 52 LYS Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 72 LYS Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 175 SER Chi-restraints excluded: chain r residue 181 LYS Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 206 SER Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 223 VAL Chi-restraints excluded: chain r residue 227 GLU Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 259 LEU Chi-restraints excluded: chain s residue 33 MET Chi-restraints excluded: chain t residue 36 LEU Chi-restraints excluded: chain t residue 45 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 146 ARG Chi-restraints excluded: chain t residue 164 SER Chi-restraints excluded: chain t residue 173 THR Chi-restraints excluded: chain t residue 216 TYR Chi-restraints excluded: chain t residue 225 HIS Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 282 SER Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain u residue 110 ASN Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 64 ASN Chi-restraints excluded: chain v residue 70 GLU Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 90 MET Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 198 ASN Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 129 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 193 SER Chi-restraints excluded: chain x residue 233 THR Chi-restraints excluded: chain x residue 264 ASP Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 299 ARG Chi-restraints excluded: chain x residue 340 ASP Chi-restraints excluded: chain x residue 382 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 408 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 454 SER Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 497 ASP Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 90 ASP Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 139 ARG Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 170 GLN Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 209 ASP Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 228 GLN Chi-restraints excluded: chain z residue 5 LEU Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain 4 residue 36 GLN Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 89 ILE Chi-restraints excluded: chain 4 residue 107 GLU Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 127 SER Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 132 THR Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 232 ARG Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 277 ASP Chi-restraints excluded: chain 4 residue 310 VAL Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 320 ASP Chi-restraints excluded: chain 4 residue 331 LYS Chi-restraints excluded: chain 4 residue 349 LYS Chi-restraints excluded: chain 4 residue 361 VAL Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 411 SER Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 475 LEU Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 507 ILE Chi-restraints excluded: chain 4 residue 522 LEU Chi-restraints excluded: chain 4 residue 530 LYS Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 56 GLN Chi-restraints excluded: chain 5 residue 61 LEU Chi-restraints excluded: chain 5 residue 92 TYR Chi-restraints excluded: chain 5 residue 102 LYS Chi-restraints excluded: chain 5 residue 111 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 1195 optimal weight: 20.0000 chunk 1258 optimal weight: 20.0000 chunk 1148 optimal weight: 10.0000 chunk 1224 optimal weight: 10.0000 chunk 736 optimal weight: 9.9990 chunk 533 optimal weight: 0.8980 chunk 961 optimal weight: 4.9990 chunk 375 optimal weight: 9.9990 chunk 1106 optimal weight: 10.0000 chunk 1157 optimal weight: 8.9990 chunk 1219 optimal weight: 10.0000 overall best weight: 6.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 244 HIS F 146 GLN ** F 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 101 ASN J 132 ASN ** K 245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 25 HIS ** L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 120 GLN N 11 GLN O 55 HIS O 90 HIS ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 34 GLN ** S 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 146 ASN U 25 ASN ** U 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 57 HIS ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 304 GLN ** b 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 619 GLN h 34 GLN m 62 GLN n 428 GLN ** o 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 232 ASN ** v 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 170 GLN ** 4 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7593 moved from start: 0.4345 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.073 166688 Z= 0.437 Angle : 0.769 14.358 241520 Z= 0.391 Chirality : 0.045 0.349 29759 Planarity : 0.006 0.084 17975 Dihedral : 23.538 179.649 64421 Min Nonbonded Distance : 1.897 Molprobity Statistics. All-atom Clashscore : 10.40 Ramachandran Plot: Outliers : 0.77 % Allowed : 7.70 % Favored : 91.53 % Rotamer: Outliers : 7.66 % Allowed : 22.24 % Favored : 70.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.32 % Twisted Proline : 0.24 % 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: -1.22 (0.08), residues: 10349 helix: 0.56 (0.08), residues: 3783 sheet: -0.63 (0.13), residues: 1448 loop : -1.97 (0.08), residues: 5118 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.080 0.003 TRP x 304 HIS 0.018 0.002 HIS o 204 PHE 0.028 0.002 PHE F 229 TYR 0.034 0.002 TYR Y 74 ARG 0.008 0.001 ARG r 62 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2421 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 692 poor density : 1729 time to evaluate : 8.861 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 28 LYS cc_start: 0.7923 (mttm) cc_final: 0.7695 (mtmt) REVERT: A 36 GLU cc_start: 0.7438 (OUTLIER) cc_final: 0.7047 (mt-10) REVERT: A 51 ASP cc_start: 0.8142 (t70) cc_final: 0.7756 (t70) REVERT: A 72 ARG cc_start: 0.7185 (mtm110) cc_final: 0.6712 (mmp-170) REVERT: A 147 ARG cc_start: 0.7871 (ttt180) cc_final: 0.7385 (ttp-110) REVERT: A 181 LYS cc_start: 0.8451 (OUTLIER) cc_final: 0.8081 (pttp) REVERT: A 204 MET cc_start: 0.5449 (mtt) cc_final: 0.4792 (mtp) REVERT: B 4 ARG cc_start: 0.6718 (OUTLIER) cc_final: 0.6040 (ttt-90) REVERT: B 50 LYS cc_start: 0.8233 (OUTLIER) cc_final: 0.6832 (tptt) REVERT: B 74 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7735 (pm20) REVERT: B 102 LEU cc_start: 0.7908 (OUTLIER) cc_final: 0.7386 (pt) REVERT: B 112 ASP cc_start: 0.6909 (t0) cc_final: 0.6305 (t0) REVERT: B 196 ARG cc_start: 0.7678 (tpm170) cc_final: 0.7103 (ttm-80) REVERT: B 236 LYS cc_start: 0.7806 (ttmt) cc_final: 0.7504 (tttp) REVERT: B 287 LYS cc_start: 0.6569 (mtpp) cc_final: 0.6238 (mtpt) REVERT: B 302 LYS cc_start: 0.8527 (mtpp) cc_final: 0.8220 (mmtm) REVERT: C 74 ILE cc_start: 0.8385 (mp) cc_final: 0.7964 (tp) REVERT: C 93 MET cc_start: 0.9231 (OUTLIER) cc_final: 0.8652 (ptp) REVERT: C 220 ARG cc_start: 0.8443 (OUTLIER) cc_final: 0.6796 (ptp90) REVERT: C 350 LYS cc_start: 0.6147 (mptt) cc_final: 0.5846 (ttmt) REVERT: C 357 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6874 (mm-30) REVERT: D 20 PHE cc_start: 0.6966 (m-80) cc_final: 0.6662 (m-10) REVERT: D 25 GLU cc_start: 0.6164 (tp30) cc_final: 0.5635 (tt0) REVERT: D 117 GLU cc_start: 0.5401 (OUTLIER) cc_final: 0.4995 (mp0) REVERT: D 143 LYS cc_start: 0.8293 (ptpt) cc_final: 0.7677 (tptt) REVERT: D 194 LEU cc_start: 0.7074 (OUTLIER) cc_final: 0.6836 (mp) REVERT: D 208 MET cc_start: 0.6166 (mtp) cc_final: 0.5653 (mtm) REVERT: D 223 PHE cc_start: 0.6727 (m-80) cc_final: 0.5528 (m-80) REVERT: E 101 PHE cc_start: 0.6133 (OUTLIER) cc_final: 0.5641 (p90) REVERT: E 104 GLU cc_start: 0.8192 (tt0) cc_final: 0.7404 (tm-30) REVERT: E 175 LYS cc_start: 0.7666 (tttt) cc_final: 0.7320 (ttmm) REVERT: F 52 GLN cc_start: 0.7782 (tp40) cc_final: 0.7525 (tp40) REVERT: F 53 LYS cc_start: 0.7817 (tttm) cc_final: 0.7293 (ttpt) REVERT: F 68 ASP cc_start: 0.7200 (m-30) cc_final: 0.6958 (m-30) REVERT: F 100 ARG cc_start: 0.7573 (ttp-170) cc_final: 0.7321 (ttp80) REVERT: G 47 SER cc_start: 0.8837 (t) cc_final: 0.8561 (p) REVERT: G 57 ARG cc_start: 0.7994 (OUTLIER) cc_final: 0.7545 (ttp-110) REVERT: G 63 LYS cc_start: 0.8189 (OUTLIER) cc_final: 0.7738 (tptp) REVERT: G 171 LYS cc_start: 0.7785 (tptt) cc_final: 0.7290 (mtmt) REVERT: G 206 GLU cc_start: 0.8261 (pp20) cc_final: 0.7845 (pt0) REVERT: G 207 ASP cc_start: 0.8349 (OUTLIER) cc_final: 0.7556 (m-30) REVERT: G 208 GLU cc_start: 0.8320 (tp30) cc_final: 0.7761 (pm20) REVERT: H 8 GLN cc_start: 0.8141 (mm-40) cc_final: 0.7814 (mm-40) REVERT: H 26 LYS cc_start: 0.7823 (ttmt) cc_final: 0.7450 (ttpp) REVERT: H 50 ASN cc_start: 0.8175 (m-40) cc_final: 0.7826 (t0) REVERT: H 58 HIS cc_start: 0.8348 (OUTLIER) cc_final: 0.6922 (m90) REVERT: H 78 MET cc_start: 0.8209 (mtm) cc_final: 0.7965 (mtm) REVERT: H 86 TYR cc_start: 0.8696 (m-80) cc_final: 0.8396 (m-80) REVERT: H 89 LYS cc_start: 0.8393 (mttt) cc_final: 0.8021 (mtmt) REVERT: H 102 ASN cc_start: 0.7815 (m-40) cc_final: 0.7328 (p0) REVERT: H 176 LEU cc_start: 0.7503 (OUTLIER) cc_final: 0.7130 (mp) REVERT: I 3 ARG cc_start: 0.6735 (OUTLIER) cc_final: 0.6196 (ttm-80) REVERT: I 14 ARG cc_start: 0.7571 (ttm-80) cc_final: 0.6790 (ttt90) REVERT: I 60 THR cc_start: 0.6044 (OUTLIER) cc_final: 0.5741 (p) REVERT: I 74 LYS cc_start: 0.7364 (mttt) cc_final: 0.6868 (mtpt) REVERT: I 107 GLU cc_start: 0.6649 (mt-10) cc_final: 0.6244 (mp0) REVERT: I 124 LYS cc_start: 0.6191 (mttt) cc_final: 0.5973 (mtpp) REVERT: J 52 TYR cc_start: 0.4923 (OUTLIER) cc_final: 0.4517 (p90) REVERT: K 141 PHE cc_start: 0.7890 (t80) cc_final: 0.7200 (m-10) REVERT: K 147 GLU cc_start: 0.6988 (tt0) cc_final: 0.6132 (tt0) REVERT: K 285 ARG cc_start: 0.7503 (mmp-170) cc_final: 0.7285 (mmm160) REVERT: L 9 ILE cc_start: 0.5330 (OUTLIER) cc_final: 0.4798 (tp) REVERT: L 12 ASN cc_start: 0.7266 (OUTLIER) cc_final: 0.6452 (p0) REVERT: L 23 LYS cc_start: 0.6037 (OUTLIER) cc_final: 0.5599 (tptm) REVERT: L 110 ASP cc_start: 0.7369 (m-30) cc_final: 0.6766 (m-30) REVERT: L 124 ILE cc_start: 0.8024 (OUTLIER) cc_final: 0.7732 (tp) REVERT: L 136 GLU cc_start: 0.8287 (OUTLIER) cc_final: 0.7971 (tm-30) REVERT: L 176 GLU cc_start: 0.7225 (mt-10) cc_final: 0.6913 (mp0) REVERT: L 184 GLU cc_start: 0.8124 (tt0) cc_final: 0.7625 (tp30) REVERT: M 27 GLN cc_start: 0.7393 (mm-40) cc_final: 0.7121 (mm-40) REVERT: M 50 LYS cc_start: 0.7612 (tptp) cc_final: 0.7233 (mmtp) REVERT: M 102 LYS cc_start: 0.7440 (tppp) cc_final: 0.7010 (tppt) REVERT: N 15 GLN cc_start: 0.8107 (mm-40) cc_final: 0.7865 (mm-40) REVERT: N 24 ARG cc_start: 0.7811 (ttp80) cc_final: 0.7099 (ttt90) REVERT: N 124 ASP cc_start: 0.8350 (t70) cc_final: 0.8105 (t70) REVERT: N 192 LYS cc_start: 0.8276 (tttm) cc_final: 0.7970 (ttmt) REVERT: O 84 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8896 (tt) REVERT: O 116 LYS cc_start: 0.8925 (OUTLIER) cc_final: 0.8662 (tptt) REVERT: O 129 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.8301 (mp) REVERT: P 112 LEU cc_start: 0.7783 (OUTLIER) cc_final: 0.7252 (mp) REVERT: P 131 ARG cc_start: 0.7732 (mmm-85) cc_final: 0.7004 (mmt-90) REVERT: P 140 GLU cc_start: 0.8928 (mt-10) cc_final: 0.8717 (mt-10) REVERT: P 153 LYS cc_start: 0.8077 (tptt) cc_final: 0.7542 (tmmt) REVERT: P 175 ARG cc_start: 0.7479 (ttp-170) cc_final: 0.7125 (ptm160) REVERT: P 179 GLN cc_start: 0.7400 (OUTLIER) cc_final: 0.7044 (mt0) REVERT: Q 20 LYS cc_start: 0.8091 (OUTLIER) cc_final: 0.7861 (tptm) REVERT: Q 50 LYS cc_start: 0.7672 (mmtp) cc_final: 0.7116 (tttm) REVERT: Q 90 ASP cc_start: 0.8204 (t0) cc_final: 0.7644 (t0) REVERT: Q 120 GLU cc_start: 0.7511 (pm20) cc_final: 0.7255 (pm20) REVERT: Q 135 GLN cc_start: 0.7791 (pm20) cc_final: 0.7576 (pm20) REVERT: R 10 LEU cc_start: 0.7733 (OUTLIER) cc_final: 0.7528 (mp) REVERT: R 19 LYS cc_start: 0.8439 (mtpt) cc_final: 0.8091 (mttp) REVERT: R 42 ARG cc_start: 0.7976 (OUTLIER) cc_final: 0.7353 (mtt90) REVERT: R 98 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7010 (ttt180) REVERT: R 114 LYS cc_start: 0.7221 (mmtt) cc_final: 0.6739 (mtpp) REVERT: S 23 LYS cc_start: 0.6841 (mtmt) cc_final: 0.6630 (mtpp) REVERT: S 44 PHE cc_start: 0.7140 (m-80) cc_final: 0.6667 (m-10) REVERT: S 47 LYS cc_start: 0.7287 (mttp) cc_final: 0.6848 (ttpt) REVERT: S 52 LYS cc_start: 0.6345 (mtmm) cc_final: 0.5911 (mmtt) REVERT: S 57 GLU cc_start: 0.9177 (OUTLIER) cc_final: 0.8699 (pt0) REVERT: S 89 ASN cc_start: 0.8326 (m-40) cc_final: 0.8038 (m-40) REVERT: S 119 ARG cc_start: 0.6148 (OUTLIER) cc_final: 0.5891 (mmt-90) REVERT: S 156 VAL cc_start: 0.5247 (OUTLIER) cc_final: 0.4887 (t) REVERT: T 64 VAL cc_start: 0.7837 (t) cc_final: 0.7466 (p) REVERT: T 120 LYS cc_start: 0.5843 (ttmt) cc_final: 0.5074 (ptpp) REVERT: T 131 GLN cc_start: 0.8120 (tp40) cc_final: 0.7753 (tt0) REVERT: T 156 TYR cc_start: 0.5568 (OUTLIER) cc_final: 0.4186 (m-10) REVERT: U 13 LYS cc_start: 0.7598 (mtpt) cc_final: 0.6756 (ptpt) REVERT: V 10 LYS cc_start: 0.7534 (ttpt) cc_final: 0.7207 (tttm) REVERT: V 14 SER cc_start: 0.9027 (m) cc_final: 0.8560 (t) REVERT: V 74 MET cc_start: 0.8763 (ptp) cc_final: 0.8399 (ptp) REVERT: V 83 LYS cc_start: 0.7742 (OUTLIER) cc_final: 0.7007 (tptm) REVERT: W 6 ARG cc_start: 0.7499 (OUTLIER) cc_final: 0.6624 (ttt-90) REVERT: W 22 ASN cc_start: 0.5800 (OUTLIER) cc_final: 0.5441 (t0) REVERT: W 29 GLU cc_start: 0.7469 (mt-10) cc_final: 0.7000 (mt-10) REVERT: W 57 ARG cc_start: 0.6230 (OUTLIER) cc_final: 0.5798 (mtm-85) REVERT: W 126 ARG cc_start: 0.6083 (OUTLIER) cc_final: 0.4870 (mtt-85) REVERT: W 158 ILE cc_start: 0.7642 (mm) cc_final: 0.7177 (tp) REVERT: W 162 GLU cc_start: 0.7674 (tm-30) cc_final: 0.7400 (tt0) REVERT: W 167 ASN cc_start: 0.7743 (m-40) cc_final: 0.7479 (m-40) REVERT: W 187 LEU cc_start: 0.6650 (OUTLIER) cc_final: 0.6352 (tt) REVERT: W 189 CYS cc_start: 0.7134 (m) cc_final: 0.6644 (p) REVERT: X 85 GLN cc_start: 0.8323 (tt0) cc_final: 0.8002 (tt0) REVERT: X 101 GLU cc_start: 0.7349 (tt0) cc_final: 0.6910 (tt0) REVERT: Y 26 GLN cc_start: 0.8364 (mm-40) cc_final: 0.7980 (mp10) REVERT: Y 46 LYS cc_start: 0.8100 (tttt) cc_final: 0.7734 (ttmt) REVERT: Y 55 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7331 (mp0) REVERT: Y 69 LYS cc_start: 0.7871 (tttt) cc_final: 0.7129 (tttp) REVERT: Y 127 GLU cc_start: 0.5929 (OUTLIER) cc_final: 0.5566 (pt0) REVERT: Z 15 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.7713 (mtt180) REVERT: Z 30 ASP cc_start: 0.8559 (t70) cc_final: 0.7777 (p0) REVERT: Z 56 LYS cc_start: 0.7370 (mttp) cc_final: 0.7018 (mmmt) REVERT: Z 106 GLN cc_start: 0.8537 (OUTLIER) cc_final: 0.8245 (tp40) REVERT: Z 109 GLU cc_start: 0.8077 (mp0) cc_final: 0.7633 (mp0) REVERT: a 70 LYS cc_start: 0.7784 (OUTLIER) cc_final: 0.7515 (ttmt) REVERT: a 115 LYS cc_start: 0.7626 (OUTLIER) cc_final: 0.7211 (tttt) REVERT: a 120 ASN cc_start: 0.8049 (OUTLIER) cc_final: 0.7518 (t0) REVERT: a 135 GLU cc_start: 0.7811 (tm-30) cc_final: 0.7573 (tm-30) REVERT: b 1 MET cc_start: 0.2105 (OUTLIER) cc_final: 0.1871 (pp-130) REVERT: b 47 MET cc_start: 0.8798 (mtt) cc_final: 0.8307 (mtt) REVERT: b 55 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7268 (mt-10) REVERT: b 66 LYS cc_start: 0.7803 (mtpt) cc_final: 0.7553 (mttt) REVERT: b 120 GLN cc_start: 0.7973 (OUTLIER) cc_final: 0.6855 (mp-120) REVERT: b 142 LYS cc_start: 0.8177 (OUTLIER) cc_final: 0.7804 (mtpp) REVERT: b 164 ASP cc_start: 0.7377 (t0) cc_final: 0.6929 (t0) REVERT: b 180 LYS cc_start: 0.7606 (OUTLIER) cc_final: 0.7246 (pttm) REVERT: b 193 ASP cc_start: 0.7937 (m-30) cc_final: 0.7320 (t0) REVERT: b 202 LYS cc_start: 0.8237 (mtmm) cc_final: 0.7924 (mtpt) REVERT: b 212 LYS cc_start: 0.6911 (tppt) cc_final: 0.6657 (ttmm) REVERT: b 232 MET cc_start: 0.5151 (mtp) cc_final: 0.4687 (mtp) REVERT: b 233 ASN cc_start: 0.7482 (OUTLIER) cc_final: 0.7079 (m-40) REVERT: b 254 MET cc_start: 0.8240 (mtp) cc_final: 0.7912 (mtt) REVERT: b 316 GLU cc_start: 0.6733 (OUTLIER) cc_final: 0.5757 (tm-30) REVERT: b 375 THR cc_start: 0.8257 (OUTLIER) cc_final: 0.8046 (p) REVERT: b 452 LYS cc_start: 0.7368 (ttmt) cc_final: 0.6776 (tttt) REVERT: b 506 GLU cc_start: 0.7414 (tm-30) cc_final: 0.6650 (mt-10) REVERT: b 533 GLU cc_start: 0.7962 (tp30) cc_final: 0.7256 (tp30) REVERT: b 554 ARG cc_start: 0.7729 (mtp-110) cc_final: 0.7246 (mtt180) REVERT: b 585 GLN cc_start: 0.7308 (OUTLIER) cc_final: 0.6527 (tt0) REVERT: b 587 ASP cc_start: 0.8064 (OUTLIER) cc_final: 0.7633 (p0) REVERT: b 610 ARG cc_start: 0.6871 (OUTLIER) cc_final: 0.6315 (mtm110) REVERT: b 611 ARG cc_start: 0.7370 (OUTLIER) cc_final: 0.5024 (mpt-90) REVERT: c 35 ARG cc_start: 0.7479 (mtm-85) cc_final: 0.7099 (mtp180) REVERT: c 38 LYS cc_start: 0.7978 (mttm) cc_final: 0.7691 (mttm) REVERT: c 66 LYS cc_start: 0.7166 (mppt) cc_final: 0.6676 (tttt) REVERT: c 71 GLN cc_start: 0.8957 (OUTLIER) cc_final: 0.8496 (mp10) REVERT: d 27 LYS cc_start: 0.8002 (mttt) cc_final: 0.7673 (mtmm) REVERT: d 35 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7890 (tt0) REVERT: d 38 LYS cc_start: 0.7418 (tttt) cc_final: 0.7095 (mttp) REVERT: e 24 ARG cc_start: 0.8199 (mtt-85) cc_final: 0.7866 (mtp180) REVERT: e 27 ARG cc_start: 0.8632 (OUTLIER) cc_final: 0.7474 (ptt90) REVERT: e 87 MET cc_start: 0.8071 (mpm) cc_final: 0.7512 (mpp) REVERT: e 126 LEU cc_start: 0.7196 (OUTLIER) cc_final: 0.6450 (mm) REVERT: f 21 ARG cc_start: 0.8238 (mtt90) cc_final: 0.7807 (mmm-85) REVERT: f 59 VAL cc_start: 0.8023 (m) cc_final: 0.7536 (t) REVERT: f 92 LYS cc_start: 0.7797 (ttmt) cc_final: 0.7070 (ptmt) REVERT: g 21 LYS cc_start: 0.7134 (ttmt) cc_final: 0.6554 (tttp) REVERT: g 24 LYS cc_start: 0.7610 (OUTLIER) cc_final: 0.7123 (ttmt) REVERT: g 98 GLN cc_start: 0.7742 (OUTLIER) cc_final: 0.7348 (tt0) REVERT: h 8 GLU cc_start: 0.8354 (mt-10) cc_final: 0.8039 (pt0) REVERT: h 60 GLU cc_start: 0.8137 (tt0) cc_final: 0.7786 (tt0) REVERT: h 76 GLN cc_start: 0.8258 (pt0) cc_final: 0.7933 (mt0) REVERT: h 89 ARG cc_start: 0.8382 (OUTLIER) cc_final: 0.7722 (mtm110) REVERT: h 102 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.6928 (tp30) REVERT: h 107 LYS cc_start: 0.7329 (tppp) cc_final: 0.6634 (tmtt) REVERT: h 113 GLN cc_start: 0.8542 (tp40) cc_final: 0.8302 (tp40) REVERT: i 12 ASN cc_start: 0.7098 (m-40) cc_final: 0.6758 (m-40) REVERT: i 62 ARG cc_start: 0.6945 (mtm-85) cc_final: 0.6704 (mtt180) REVERT: i 76 ARG cc_start: 0.7201 (OUTLIER) cc_final: 0.6499 (mmt180) REVERT: j 5 THR cc_start: 0.8754 (OUTLIER) cc_final: 0.8404 (m) REVERT: j 17 THR cc_start: 0.8668 (OUTLIER) cc_final: 0.8391 (p) REVERT: j 20 ASN cc_start: 0.8803 (m-40) cc_final: 0.8511 (m-40) REVERT: j 24 ARG cc_start: 0.8856 (OUTLIER) cc_final: 0.8053 (ttt-90) REVERT: j 68 LYS cc_start: 0.8595 (mtpp) cc_final: 0.8315 (mtpp) REVERT: k 7 ASP cc_start: 0.8168 (OUTLIER) cc_final: 0.7639 (p0) REVERT: k 39 ARG cc_start: 0.6984 (ttt-90) cc_final: 0.6599 (tpp-160) REVERT: l 46 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.6908 (mtt180) REVERT: m 27 GLU cc_start: 0.7903 (tt0) cc_final: 0.7090 (tp30) REVERT: m 47 GLU cc_start: 0.8289 (pt0) cc_final: 0.7441 (pm20) REVERT: m 75 ARG cc_start: 0.7595 (mtt180) cc_final: 0.7209 (mtt90) REVERT: m 85 SER cc_start: 0.6946 (OUTLIER) cc_final: 0.6333 (p) REVERT: m 148 LYS cc_start: 0.7342 (OUTLIER) cc_final: 0.6966 (mptt) REVERT: m 151 ARG cc_start: 0.7923 (OUTLIER) cc_final: 0.7334 (tmm-80) REVERT: m 162 LYS cc_start: 0.7887 (ttmm) cc_final: 0.7294 (tptp) REVERT: m 173 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7537 (tm-30) REVERT: m 199 LYS cc_start: 0.6757 (OUTLIER) cc_final: 0.6355 (ttpp) REVERT: m 213 ASN cc_start: 0.7555 (OUTLIER) cc_final: 0.6966 (m-40) REVERT: m 238 ARG cc_start: 0.6415 (ttp-170) cc_final: 0.6131 (mtp180) REVERT: m 249 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.6910 (mp0) REVERT: m 263 ASP cc_start: 0.8238 (OUTLIER) cc_final: 0.7039 (m-30) REVERT: m 308 GLN cc_start: 0.6993 (tt0) cc_final: 0.6693 (tp-100) REVERT: m 313 ARG cc_start: 0.7210 (mmm160) cc_final: 0.6784 (mmt90) REVERT: m 337 LYS cc_start: 0.8195 (ttpt) cc_final: 0.7363 (tptt) REVERT: m 342 GLN cc_start: 0.8656 (mm-40) cc_final: 0.7168 (pt0) REVERT: m 359 MET cc_start: 0.7062 (mmt) cc_final: 0.5953 (mmt) REVERT: m 459 ARG cc_start: 0.7880 (OUTLIER) cc_final: 0.6183 (mpt180) REVERT: m 467 LEU cc_start: 0.8154 (mt) cc_final: 0.7908 (mm) REVERT: n 25 LEU cc_start: 0.7409 (OUTLIER) cc_final: 0.7076 (mt) REVERT: n 49 LYS cc_start: 0.6766 (mttt) cc_final: 0.6509 (mtpt) REVERT: n 130 ARG cc_start: 0.7865 (tmm160) cc_final: 0.7341 (ttm110) REVERT: n 195 GLU cc_start: 0.7551 (mt-10) cc_final: 0.6847 (mt-10) REVERT: n 216 ARG cc_start: 0.7010 (mmt180) cc_final: 0.5572 (mtm180) REVERT: n 230 HIS cc_start: 0.7049 (OUTLIER) cc_final: 0.6280 (t70) REVERT: n 257 SER cc_start: 0.7574 (t) cc_final: 0.7031 (p) REVERT: n 353 ASP cc_start: 0.5010 (OUTLIER) cc_final: 0.4353 (m-30) REVERT: n 374 ASP cc_start: 0.7868 (t0) cc_final: 0.7654 (p0) REVERT: n 375 ILE cc_start: 0.7050 (OUTLIER) cc_final: 0.6815 (pt) REVERT: n 390 GLU cc_start: 0.7701 (tp30) cc_final: 0.6342 (tt0) REVERT: n 393 MET cc_start: 0.8161 (mmp) cc_final: 0.6622 (tmm) REVERT: n 403 ASP cc_start: 0.5916 (OUTLIER) cc_final: 0.5422 (p0) REVERT: n 404 MET cc_start: 0.7751 (mpt) cc_final: 0.7029 (mmm) REVERT: o 96 SER cc_start: 0.7348 (p) cc_final: 0.7122 (t) REVERT: o 119 GLU cc_start: 0.6784 (OUTLIER) cc_final: 0.5975 (tm-30) REVERT: o 163 GLN cc_start: 0.7097 (mm110) cc_final: 0.6613 (mm-40) REVERT: o 177 TYR cc_start: 0.6868 (t80) cc_final: 0.6510 (t80) REVERT: o 204 HIS cc_start: 0.6109 (OUTLIER) cc_final: 0.5782 (p90) REVERT: p 49 ARG cc_start: 0.8123 (OUTLIER) cc_final: 0.7886 (ttt180) REVERT: p 61 LYS cc_start: 0.7581 (mmtt) cc_final: 0.7048 (tttm) REVERT: p 88 GLU cc_start: 0.6115 (OUTLIER) cc_final: 0.5767 (mp0) REVERT: q 176 LYS cc_start: 0.7800 (ttmt) cc_final: 0.6879 (tmtt) REVERT: q 228 ASN cc_start: 0.8075 (t0) cc_final: 0.7214 (t0) REVERT: q 231 ASN cc_start: 0.6329 (m110) cc_final: 0.6081 (t0) REVERT: q 257 LYS cc_start: 0.8272 (tttm) cc_final: 0.7971 (ttpt) REVERT: q 442 LYS cc_start: 0.7597 (mptt) cc_final: 0.6653 (tttt) REVERT: q 453 ASP cc_start: 0.7415 (p0) cc_final: 0.7041 (p0) REVERT: r 22 GLU cc_start: 0.6537 (mt-10) cc_final: 0.6051 (tt0) REVERT: r 34 LYS cc_start: 0.7304 (mttt) cc_final: 0.7016 (mmmt) REVERT: r 53 LYS cc_start: 0.7592 (mttt) cc_final: 0.7131 (mttm) REVERT: r 57 GLU cc_start: 0.7535 (mp0) cc_final: 0.6758 (mp0) REVERT: r 66 LYS cc_start: 0.7022 (tptt) cc_final: 0.6707 (tptp) REVERT: r 69 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7229 (tm-30) REVERT: r 141 LYS cc_start: 0.8222 (mttp) cc_final: 0.7541 (mmtm) REVERT: r 169 GLU cc_start: 0.8996 (tt0) cc_final: 0.8136 (tt0) REVERT: r 181 LYS cc_start: 0.8505 (OUTLIER) cc_final: 0.8074 (mtmt) REVERT: r 211 GLN cc_start: 0.8202 (OUTLIER) cc_final: 0.7846 (mt0) REVERT: r 222 GLU cc_start: 0.8211 (OUTLIER) cc_final: 0.7914 (tt0) REVERT: r 252 ASP cc_start: 0.8238 (p0) cc_final: 0.7876 (p0) REVERT: s 4 ARG cc_start: 0.7332 (mtt180) cc_final: 0.6529 (mtt90) REVERT: s 33 MET cc_start: 0.6216 (OUTLIER) cc_final: 0.5812 (tmm) REVERT: s 46 LYS cc_start: 0.6253 (tttt) cc_final: 0.5127 (ttpp) REVERT: t 41 ARG cc_start: 0.6546 (mtt180) cc_final: 0.6129 (mtm-85) REVERT: t 179 LEU cc_start: 0.7727 (tp) cc_final: 0.7519 (tp) REVERT: t 216 TYR cc_start: 0.5688 (OUTLIER) cc_final: 0.5319 (t80) REVERT: t 248 GLU cc_start: 0.7669 (mp0) cc_final: 0.7290 (mp0) REVERT: t 272 LYS cc_start: 0.7864 (mttt) cc_final: 0.7164 (tttp) REVERT: u 27 LYS cc_start: 0.7229 (OUTLIER) cc_final: 0.6350 (mtpt) REVERT: u 93 MET cc_start: 0.8356 (mtm) cc_final: 0.8068 (mtp) REVERT: u 97 GLU cc_start: 0.7176 (tt0) cc_final: 0.6626 (tp30) REVERT: u 117 GLU cc_start: 0.7407 (mt-10) cc_final: 0.7068 (tt0) REVERT: u 118 LYS cc_start: 0.7305 (mtmt) cc_final: 0.6857 (tptt) REVERT: u 123 ASP cc_start: 0.7318 (m-30) cc_final: 0.7072 (m-30) REVERT: u 125 LYS cc_start: 0.7717 (mmmt) cc_final: 0.7469 (ttmt) REVERT: u 143 ARG cc_start: 0.6116 (ttt180) cc_final: 0.5556 (ttp-170) REVERT: v 60 PHE cc_start: 0.2202 (OUTLIER) cc_final: 0.0691 (m-80) REVERT: v 123 LYS cc_start: 0.6901 (mmtt) cc_final: 0.6648 (tptp) REVERT: v 129 LYS cc_start: 0.7436 (tttt) cc_final: 0.6832 (tppt) REVERT: v 158 LYS cc_start: 0.8317 (tttt) cc_final: 0.8033 (ttpp) REVERT: v 168 GLU cc_start: 0.6456 (mm-30) cc_final: 0.6151 (mt-10) REVERT: v 171 ASP cc_start: 0.8218 (OUTLIER) cc_final: 0.7961 (p0) REVERT: v 207 LYS cc_start: 0.7198 (OUTLIER) cc_final: 0.6670 (pttt) REVERT: v 218 LEU cc_start: 0.7638 (mt) cc_final: 0.7316 (mp) REVERT: v 232 PHE cc_start: 0.7349 (m-80) cc_final: 0.7007 (m-80) REVERT: v 286 GLN cc_start: 0.7261 (mm-40) cc_final: 0.7043 (mm-40) REVERT: w 14 GLU cc_start: 0.8101 (pt0) cc_final: 0.7360 (tp30) REVERT: w 74 THR cc_start: 0.7898 (p) cc_final: 0.7502 (t) REVERT: w 87 MET cc_start: 0.7340 (mtp) cc_final: 0.6835 (mtp) REVERT: w 111 MET cc_start: 0.7382 (mpt) cc_final: 0.6374 (mmt) REVERT: w 128 ARG cc_start: 0.5725 (ttt-90) cc_final: 0.5063 (ttt-90) REVERT: w 132 MET cc_start: 0.8252 (mtm) cc_final: 0.7974 (mmm) REVERT: w 144 LYS cc_start: 0.8500 (tptp) cc_final: 0.8026 (ttpt) REVERT: w 181 ARG cc_start: 0.6996 (mtt180) cc_final: 0.6312 (mtm110) REVERT: w 183 GLU cc_start: 0.7547 (tm-30) cc_final: 0.7208 (tm-30) REVERT: x 11 LYS cc_start: 0.8095 (mttt) cc_final: 0.7415 (ptmt) REVERT: x 142 HIS cc_start: 0.6556 (OUTLIER) cc_final: 0.5490 (p90) REVERT: x 159 MET cc_start: 0.7152 (tmm) cc_final: 0.6716 (tmm) REVERT: x 179 MET cc_start: 0.6985 (ttp) cc_final: 0.6630 (ttm) REVERT: x 180 HIS cc_start: 0.5881 (m90) cc_final: 0.5675 (m-70) REVERT: x 208 ASN cc_start: 0.8281 (m-40) cc_final: 0.7967 (m-40) REVERT: x 272 TYR cc_start: 0.5684 (OUTLIER) cc_final: 0.4895 (p90) REVERT: x 299 ARG cc_start: 0.7859 (OUTLIER) cc_final: 0.7399 (ptp-110) REVERT: x 323 VAL cc_start: 0.8475 (t) cc_final: 0.8232 (p) REVERT: x 358 GLU cc_start: 0.7654 (tt0) cc_final: 0.7149 (tp30) REVERT: x 398 MET cc_start: 0.8395 (mtt) cc_final: 0.8139 (mtm) REVERT: x 404 LEU cc_start: 0.7279 (OUTLIER) cc_final: 0.6883 (pt) REVERT: x 474 ARG cc_start: 0.7450 (tmm160) cc_final: 0.7037 (ttp80) REVERT: y 1 MET cc_start: 0.4737 (mmt) cc_final: 0.4117 (mmt) REVERT: y 123 ARG cc_start: 0.5932 (ttt-90) cc_final: 0.5689 (ttm-80) REVERT: y 139 ARG cc_start: 0.8492 (OUTLIER) cc_final: 0.7591 (mmm160) REVERT: y 192 VAL cc_start: 0.8617 (OUTLIER) cc_final: 0.8318 (p) REVERT: y 209 ASP cc_start: 0.8528 (OUTLIER) cc_final: 0.7923 (m-30) REVERT: y 223 ARG cc_start: 0.7755 (mtm110) cc_final: 0.7436 (ttm110) REVERT: y 226 ASP cc_start: 0.7084 (OUTLIER) cc_final: 0.6237 (m-30) REVERT: y 238 ASP cc_start: 0.7133 (m-30) cc_final: 0.6318 (p0) REVERT: 4 71 PHE cc_start: 0.7664 (t80) cc_final: 0.7313 (t80) REVERT: 4 75 ARG cc_start: 0.7673 (mmp-170) cc_final: 0.7153 (mmm160) REVERT: 4 83 LYS cc_start: 0.5577 (mmtt) cc_final: 0.5027 (mtmt) REVERT: 4 107 GLU cc_start: 0.6229 (OUTLIER) cc_final: 0.5812 (mp0) REVERT: 4 152 SER cc_start: 0.8115 (t) cc_final: 0.7540 (p) REVERT: 4 158 MET cc_start: 0.4786 (ptm) cc_final: 0.4568 (ptm) REVERT: 4 176 LEU cc_start: 0.7399 (tp) cc_final: 0.7166 (tt) REVERT: 4 191 MET cc_start: 0.7029 (tpp) cc_final: 0.6648 (tpp) REVERT: 4 221 GLN cc_start: 0.6959 (mt0) cc_final: 0.6432 (tm-30) REVERT: 4 248 ARG cc_start: 0.7315 (tmt-80) cc_final: 0.6528 (tpm170) REVERT: 4 323 MET cc_start: 0.7659 (mmm) cc_final: 0.5871 (tpp) REVERT: 4 331 LYS cc_start: 0.7722 (OUTLIER) cc_final: 0.6996 (mmtp) REVERT: 4 347 SER cc_start: 0.7290 (m) cc_final: 0.6898 (t) REVERT: 4 384 LYS cc_start: 0.7620 (mttm) cc_final: 0.7181 (mmmt) REVERT: 4 568 LEU cc_start: 0.5200 (OUTLIER) cc_final: 0.4870 (pp) REVERT: 5 56 GLN cc_start: 0.6252 (OUTLIER) cc_final: 0.5543 (mp10) REVERT: 5 61 LEU cc_start: 0.7847 (OUTLIER) cc_final: 0.7620 (mt) REVERT: 5 65 LYS cc_start: 0.6798 (ttpt) cc_final: 0.6409 (ptpt) REVERT: 5 94 ARG cc_start: 0.5513 (tpp-160) cc_final: 0.5025 (ptt90) outliers start: 692 outliers final: 510 residues processed: 2206 average time/residue: 1.3759 time to fit residues: 5210.1751 Evaluate side-chains 2314 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 623 poor density : 1691 time to evaluate : 7.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 ILE Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 117 GLU Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain B residue 4 ARG Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 74 GLU Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 136 LYS Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 156 SER Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 37 THR Chi-restraints excluded: chain C residue 53 SER Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 71 VAL Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 220 ARG Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 226 GLU Chi-restraints excluded: chain C residue 232 SER Chi-restraints excluded: chain C residue 269 SER Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 40 HIS Chi-restraints excluded: chain D residue 41 LYS Chi-restraints excluded: chain D residue 61 ILE Chi-restraints excluded: chain D residue 117 GLU Chi-restraints excluded: chain D residue 142 PHE Chi-restraints excluded: chain D residue 155 THR Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 222 LEU Chi-restraints excluded: chain D residue 279 LYS Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 33 SER Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 66 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 88 ARG Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain G residue 30 THR Chi-restraints excluded: chain G residue 57 ARG Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 202 GLU Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain G residue 218 ILE Chi-restraints excluded: chain G residue 248 LYS Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 24 ILE Chi-restraints excluded: chain H residue 58 HIS Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 70 THR Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 3 ARG Chi-restraints excluded: chain I residue 12 LYS Chi-restraints excluded: chain I residue 54 CYS Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 98 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 116 LYS Chi-restraints excluded: chain I residue 118 SER Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 52 TYR Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 120 ILE Chi-restraints excluded: chain J residue 150 ASN Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain K residue 44 LEU Chi-restraints excluded: chain K residue 149 ILE Chi-restraints excluded: chain K residue 184 ASP Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 212 HIS Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 223 THR Chi-restraints excluded: chain K residue 226 ILE Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain K residue 276 ILE Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 77 LEU Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 136 GLU Chi-restraints excluded: chain M residue 37 GLU Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 80 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 123 GLN Chi-restraints excluded: chain N residue 198 SER Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 144 SER Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 164 SER Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 94 LEU Chi-restraints excluded: chain P residue 96 GLN Chi-restraints excluded: chain P residue 103 GLU Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 179 GLN Chi-restraints excluded: chain Q residue 20 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 136 ASN Chi-restraints excluded: chain Q residue 138 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 42 ARG Chi-restraints excluded: chain R residue 47 ASN Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 76 SER Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 145 THR Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 161 LYS Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 156 TYR Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 32 SER Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 64 THR Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 83 LYS Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 50 THR Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 57 ARG Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 106 ASP Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 126 ARG Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 160 SER Chi-restraints excluded: chain W residue 174 LYS Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain W residue 190 THR Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain X residue 29 SER Chi-restraints excluded: chain X residue 34 LEU Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 38 LEU Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 68 THR Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 4 GLN Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 62 SER Chi-restraints excluded: chain Y residue 127 GLU Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 55 LYS Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 95 VAL Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 106 GLN Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 70 LYS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 32 VAL Chi-restraints excluded: chain b residue 33 ILE Chi-restraints excluded: chain b residue 98 ILE Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 171 LEU Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 316 GLU Chi-restraints excluded: chain b residue 317 ILE Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 344 ILE Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 374 ARG Chi-restraints excluded: chain b residue 375 THR Chi-restraints excluded: chain b residue 405 GLU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 448 GLU Chi-restraints excluded: chain b residue 518 ILE Chi-restraints excluded: chain b residue 525 THR Chi-restraints excluded: chain b residue 538 LEU Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 610 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 11 ASN Chi-restraints excluded: chain c residue 14 LEU Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 71 GLN Chi-restraints excluded: chain c residue 75 ASN Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 35 GLU Chi-restraints excluded: chain d residue 41 LYS Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain e residue 19 ARG Chi-restraints excluded: chain e residue 27 ARG Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 39 ASP Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 66 LEU Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 24 LYS Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain h residue 64 GLU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain h residue 94 LYS Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 72 VAL Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 24 ARG Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain k residue 7 ASP Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 69 LEU Chi-restraints excluded: chain l residue 46 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 66 ILE Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 151 ARG Chi-restraints excluded: chain m residue 159 ASP Chi-restraints excluded: chain m residue 196 SER Chi-restraints excluded: chain m residue 199 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 213 ASN Chi-restraints excluded: chain m residue 220 ASP Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 239 CYS Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 262 CYS Chi-restraints excluded: chain m residue 263 ASP Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 300 ILE Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 315 GLN Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 385 ARG Chi-restraints excluded: chain m residue 388 VAL Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 426 GLU Chi-restraints excluded: chain m residue 450 SER Chi-restraints excluded: chain m residue 459 ARG Chi-restraints excluded: chain n residue 19 SER Chi-restraints excluded: chain n residue 25 LEU Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 110 ASP Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 211 SER Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 353 ASP Chi-restraints excluded: chain n residue 375 ILE Chi-restraints excluded: chain n residue 403 ASP Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 108 SER Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 122 LEU Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 166 VAL Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 200 MET Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 49 ARG Chi-restraints excluded: chain p residue 54 ILE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 230 ASN Chi-restraints excluded: chain q residue 238 ILE Chi-restraints excluded: chain q residue 240 LYS Chi-restraints excluded: chain q residue 262 ILE Chi-restraints excluded: chain q residue 402 LEU Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 426 SER Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 52 LYS Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 72 LYS Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 166 VAL Chi-restraints excluded: chain r residue 175 SER Chi-restraints excluded: chain r residue 181 LYS Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 206 SER Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 222 GLU Chi-restraints excluded: chain r residue 223 VAL Chi-restraints excluded: chain r residue 227 GLU Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 259 LEU Chi-restraints excluded: chain s residue 33 MET Chi-restraints excluded: chain s residue 64 ILE Chi-restraints excluded: chain t residue 36 LEU Chi-restraints excluded: chain t residue 45 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 164 SER Chi-restraints excluded: chain t residue 173 THR Chi-restraints excluded: chain t residue 216 TYR Chi-restraints excluded: chain t residue 225 HIS Chi-restraints excluded: chain t residue 238 GLN Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 282 SER Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain u residue 110 ASN Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 64 ASN Chi-restraints excluded: chain v residue 70 GLU Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 90 MET Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 142 THR Chi-restraints excluded: chain v residue 162 LEU Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 198 ASN Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 75 GLU Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 92 LEU Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 129 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 193 SER Chi-restraints excluded: chain x residue 233 THR Chi-restraints excluded: chain x residue 264 ASP Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 282 SER Chi-restraints excluded: chain x residue 299 ARG Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 340 ASP Chi-restraints excluded: chain x residue 382 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 408 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 454 SER Chi-restraints excluded: chain x residue 460 VAL Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 497 ASP Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 90 ASP Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 139 ARG Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 209 ASP Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 228 GLN Chi-restraints excluded: chain z residue 5 LEU Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain 4 residue 36 GLN Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 89 ILE Chi-restraints excluded: chain 4 residue 107 GLU Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 127 SER Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 132 THR Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 225 THR Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 320 ASP Chi-restraints excluded: chain 4 residue 331 LYS Chi-restraints excluded: chain 4 residue 349 LYS Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 409 LEU Chi-restraints excluded: chain 4 residue 411 SER Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 475 LEU Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 507 ILE Chi-restraints excluded: chain 4 residue 522 LEU Chi-restraints excluded: chain 4 residue 525 LEU Chi-restraints excluded: chain 4 residue 530 LYS Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain 5 residue 56 GLN Chi-restraints excluded: chain 5 residue 61 LEU Chi-restraints excluded: chain 5 residue 92 TYR Chi-restraints excluded: chain 5 residue 102 LYS Chi-restraints excluded: chain 5 residue 111 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 803 optimal weight: 10.0000 chunk 1294 optimal weight: 50.0000 chunk 790 optimal weight: 0.8980 chunk 614 optimal weight: 0.9980 chunk 899 optimal weight: 40.0000 chunk 1357 optimal weight: 20.0000 chunk 1249 optimal weight: 30.0000 chunk 1081 optimal weight: 10.0000 chunk 112 optimal weight: 6.9990 chunk 835 optimal weight: 9.9990 chunk 663 optimal weight: 3.9990 overall best weight: 4.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 32 GLN D 244 HIS F 146 GLN ** F 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 GLN J 132 ASN ** K 245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 34 GLN ** S 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 25 ASN Y 98 ASN ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 304 GLN ** b 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 428 GLN o 113 GLN o 204 HIS q 222 HIS v 180 HIS ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 151 ASN w 157 GLN w 194 GLN ** x 387 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7566 moved from start: 0.4435 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 166688 Z= 0.306 Angle : 0.686 15.099 241520 Z= 0.351 Chirality : 0.041 0.304 29759 Planarity : 0.005 0.083 17975 Dihedral : 23.502 179.727 64417 Min Nonbonded Distance : 1.949 Molprobity Statistics. All-atom Clashscore : 10.07 Ramachandran Plot: Outliers : 0.75 % Allowed : 7.15 % Favored : 92.10 % Rotamer: Outliers : 6.95 % Allowed : 23.09 % Favored : 69.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.32 % Twisted Proline : 0.24 % 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: -1.13 (0.08), residues: 10349 helix: 0.66 (0.08), residues: 3792 sheet: -0.66 (0.13), residues: 1484 loop : -1.93 (0.08), residues: 5073 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP w 158 HIS 0.008 0.001 HIS B 163 PHE 0.026 0.002 PHE t 267 TYR 0.028 0.002 TYR x 121 ARG 0.008 0.001 ARG r 62 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20698 Ramachandran restraints generated. 10349 Oldfield, 0 Emsley, 10349 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2327 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 628 poor density : 1699 time to evaluate : 8.840 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: A 28 LYS cc_start: 0.7787 (mttm) cc_final: 0.7560 (mtmt) REVERT: A 36 GLU cc_start: 0.7425 (OUTLIER) cc_final: 0.7029 (mt-10) REVERT: A 51 ASP cc_start: 0.8106 (t70) cc_final: 0.7730 (t70) REVERT: A 72 ARG cc_start: 0.7170 (mtm110) cc_final: 0.6723 (mmp-170) REVERT: A 147 ARG cc_start: 0.7837 (ttt180) cc_final: 0.7359 (ttp-110) REVERT: A 181 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.8037 (pttp) REVERT: A 204 MET cc_start: 0.5476 (mtt) cc_final: 0.4866 (mtp) REVERT: B 4 ARG cc_start: 0.6676 (OUTLIER) cc_final: 0.6352 (ttt-90) REVERT: B 50 LYS cc_start: 0.8185 (OUTLIER) cc_final: 0.6783 (tptt) REVERT: B 74 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7743 (pm20) REVERT: B 102 LEU cc_start: 0.7883 (OUTLIER) cc_final: 0.7389 (pt) REVERT: B 112 ASP cc_start: 0.6832 (t0) cc_final: 0.6381 (t0) REVERT: B 196 ARG cc_start: 0.7588 (tpm170) cc_final: 0.7019 (ttm-80) REVERT: B 236 LYS cc_start: 0.7869 (ttmt) cc_final: 0.7563 (tttp) REVERT: B 287 LYS cc_start: 0.6525 (mtpp) cc_final: 0.6195 (mtpt) REVERT: B 302 LYS cc_start: 0.8487 (mtpp) cc_final: 0.8194 (mmtm) REVERT: C 74 ILE cc_start: 0.8524 (mp) cc_final: 0.8013 (tp) REVERT: C 93 MET cc_start: 0.9212 (OUTLIER) cc_final: 0.8547 (ptp) REVERT: C 220 ARG cc_start: 0.8396 (OUTLIER) cc_final: 0.7006 (ptp90) REVERT: C 350 LYS cc_start: 0.6092 (mptt) cc_final: 0.5870 (ttmt) REVERT: C 357 GLU cc_start: 0.7152 (mt-10) cc_final: 0.6861 (mm-30) REVERT: D 20 PHE cc_start: 0.7117 (m-80) cc_final: 0.6869 (m-80) REVERT: D 25 GLU cc_start: 0.6048 (tp30) cc_final: 0.5770 (tt0) REVERT: D 117 GLU cc_start: 0.5430 (OUTLIER) cc_final: 0.5010 (mp0) REVERT: D 143 LYS cc_start: 0.8287 (ptpt) cc_final: 0.7711 (tptt) REVERT: D 194 LEU cc_start: 0.7028 (OUTLIER) cc_final: 0.6788 (mp) REVERT: D 208 MET cc_start: 0.6145 (mtp) cc_final: 0.5664 (mtm) REVERT: D 223 PHE cc_start: 0.6852 (m-80) cc_final: 0.5784 (m-80) REVERT: E 101 PHE cc_start: 0.6086 (OUTLIER) cc_final: 0.5549 (p90) REVERT: E 104 GLU cc_start: 0.8172 (tt0) cc_final: 0.7386 (tm-30) REVERT: E 175 LYS cc_start: 0.7666 (tttt) cc_final: 0.7324 (ttmm) REVERT: F 53 LYS cc_start: 0.7782 (tttm) cc_final: 0.7264 (ttpt) REVERT: F 68 ASP cc_start: 0.7174 (m-30) cc_final: 0.6957 (m-30) REVERT: F 100 ARG cc_start: 0.7550 (ttp-170) cc_final: 0.7316 (ttp80) REVERT: G 47 SER cc_start: 0.8823 (t) cc_final: 0.8552 (p) REVERT: G 57 ARG cc_start: 0.7980 (OUTLIER) cc_final: 0.7524 (ttp-110) REVERT: G 63 LYS cc_start: 0.8176 (OUTLIER) cc_final: 0.7732 (tptp) REVERT: G 171 LYS cc_start: 0.7790 (tptt) cc_final: 0.7286 (mtmt) REVERT: G 202 GLU cc_start: 0.8394 (OUTLIER) cc_final: 0.7690 (tt0) REVERT: G 206 GLU cc_start: 0.8236 (pp20) cc_final: 0.7821 (pt0) REVERT: G 207 ASP cc_start: 0.8206 (OUTLIER) cc_final: 0.7579 (m-30) REVERT: G 208 GLU cc_start: 0.8325 (tp30) cc_final: 0.7779 (pm20) REVERT: H 8 GLN cc_start: 0.8096 (mm-40) cc_final: 0.7781 (mm-40) REVERT: H 26 LYS cc_start: 0.7820 (ttmt) cc_final: 0.7450 (ttpp) REVERT: H 49 ASN cc_start: 0.8434 (p0) cc_final: 0.8121 (p0) REVERT: H 50 ASN cc_start: 0.8166 (m-40) cc_final: 0.7843 (t0) REVERT: H 58 HIS cc_start: 0.8324 (OUTLIER) cc_final: 0.6894 (m90) REVERT: H 78 MET cc_start: 0.8119 (mtm) cc_final: 0.7864 (mtm) REVERT: H 86 TYR cc_start: 0.8647 (m-80) cc_final: 0.8354 (m-80) REVERT: H 89 LYS cc_start: 0.8347 (mttt) cc_final: 0.7967 (mtmt) REVERT: H 102 ASN cc_start: 0.7787 (m-40) cc_final: 0.7311 (p0) REVERT: H 176 LEU cc_start: 0.7465 (OUTLIER) cc_final: 0.7075 (mp) REVERT: I 3 ARG cc_start: 0.6805 (OUTLIER) cc_final: 0.6405 (ttm-80) REVERT: I 14 ARG cc_start: 0.7548 (ttm-80) cc_final: 0.6873 (ttt90) REVERT: I 60 THR cc_start: 0.5773 (OUTLIER) cc_final: 0.5375 (p) REVERT: I 74 LYS cc_start: 0.7317 (mttt) cc_final: 0.6775 (mtpt) REVERT: I 107 GLU cc_start: 0.6645 (mt-10) cc_final: 0.6180 (mp0) REVERT: I 124 LYS cc_start: 0.6183 (mttt) cc_final: 0.5966 (mtpp) REVERT: J 52 TYR cc_start: 0.5100 (OUTLIER) cc_final: 0.4643 (p90) REVERT: K 141 PHE cc_start: 0.7882 (t80) cc_final: 0.7238 (m-10) REVERT: K 147 GLU cc_start: 0.6995 (tt0) cc_final: 0.6169 (tt0) REVERT: L 9 ILE cc_start: 0.5214 (OUTLIER) cc_final: 0.4697 (tp) REVERT: L 12 ASN cc_start: 0.7312 (OUTLIER) cc_final: 0.6676 (p0) REVERT: L 23 LYS cc_start: 0.6091 (OUTLIER) cc_final: 0.5626 (tptm) REVERT: L 110 ASP cc_start: 0.7374 (m-30) cc_final: 0.6764 (m-30) REVERT: L 136 GLU cc_start: 0.8287 (OUTLIER) cc_final: 0.7975 (tp30) REVERT: L 184 GLU cc_start: 0.8121 (tt0) cc_final: 0.7629 (tp30) REVERT: M 23 ILE cc_start: 0.8749 (mt) cc_final: 0.8537 (mt) REVERT: M 27 GLN cc_start: 0.7407 (mm-40) cc_final: 0.7077 (mm-40) REVERT: M 50 LYS cc_start: 0.7684 (tptp) cc_final: 0.7308 (mmtp) REVERT: M 102 LYS cc_start: 0.7432 (tppp) cc_final: 0.7020 (tppt) REVERT: N 15 GLN cc_start: 0.8092 (mm-40) cc_final: 0.7873 (mm-40) REVERT: N 24 ARG cc_start: 0.7937 (ttp80) cc_final: 0.7217 (ttt90) REVERT: N 124 ASP cc_start: 0.8331 (t70) cc_final: 0.8095 (t70) REVERT: N 192 LYS cc_start: 0.8262 (tttm) cc_final: 0.7957 (ttmt) REVERT: O 49 ARG cc_start: 0.8034 (mtp85) cc_final: 0.7691 (mtp-110) REVERT: O 84 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8890 (tt) REVERT: O 116 LYS cc_start: 0.8941 (OUTLIER) cc_final: 0.8715 (tptt) REVERT: O 129 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8266 (mp) REVERT: P 131 ARG cc_start: 0.7698 (mmm-85) cc_final: 0.6965 (mmt-90) REVERT: P 140 GLU cc_start: 0.8863 (mt-10) cc_final: 0.8632 (mt-10) REVERT: P 153 LYS cc_start: 0.8053 (tptt) cc_final: 0.7571 (tmmt) REVERT: P 175 ARG cc_start: 0.7473 (ttp-170) cc_final: 0.7120 (ptm160) REVERT: P 179 GLN cc_start: 0.7353 (OUTLIER) cc_final: 0.6975 (mt0) REVERT: Q 20 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7798 (tptt) REVERT: Q 50 LYS cc_start: 0.7662 (mmtp) cc_final: 0.7098 (tttm) REVERT: Q 90 ASP cc_start: 0.8241 (t0) cc_final: 0.7626 (t0) REVERT: Q 135 GLN cc_start: 0.7799 (pm20) cc_final: 0.7588 (pm20) REVERT: R 8 LYS cc_start: 0.7917 (OUTLIER) cc_final: 0.6909 (ttpp) REVERT: R 10 LEU cc_start: 0.7719 (OUTLIER) cc_final: 0.7513 (mp) REVERT: R 19 LYS cc_start: 0.8442 (mtpt) cc_final: 0.7504 (mttp) REVERT: R 42 ARG cc_start: 0.7968 (OUTLIER) cc_final: 0.7406 (mtt90) REVERT: R 98 ARG cc_start: 0.8074 (OUTLIER) cc_final: 0.7016 (ttt180) REVERT: R 114 LYS cc_start: 0.7223 (mmtt) cc_final: 0.6723 (mtpp) REVERT: S 39 SER cc_start: 0.7759 (t) cc_final: 0.7303 (p) REVERT: S 44 PHE cc_start: 0.7121 (m-80) cc_final: 0.6723 (m-10) REVERT: S 47 LYS cc_start: 0.7297 (mttp) cc_final: 0.6866 (ttpt) REVERT: S 52 LYS cc_start: 0.6260 (mtmm) cc_final: 0.5867 (mmtt) REVERT: S 57 GLU cc_start: 0.9148 (OUTLIER) cc_final: 0.8670 (pt0) REVERT: S 89 ASN cc_start: 0.8358 (m-40) cc_final: 0.8032 (m-40) REVERT: S 119 ARG cc_start: 0.6140 (OUTLIER) cc_final: 0.5889 (mmt-90) REVERT: T 64 VAL cc_start: 0.7811 (t) cc_final: 0.7426 (p) REVERT: T 120 LYS cc_start: 0.5961 (ttmt) cc_final: 0.5143 (ptpt) REVERT: T 131 GLN cc_start: 0.8110 (tp40) cc_final: 0.7742 (tt0) REVERT: T 156 TYR cc_start: 0.5531 (OUTLIER) cc_final: 0.4229 (m-10) REVERT: U 13 LYS cc_start: 0.7641 (mtpt) cc_final: 0.6795 (ptpt) REVERT: V 10 LYS cc_start: 0.7494 (ttpt) cc_final: 0.7171 (tttm) REVERT: V 14 SER cc_start: 0.9034 (m) cc_final: 0.8502 (t) REVERT: V 83 LYS cc_start: 0.7355 (OUTLIER) cc_final: 0.6549 (tptm) REVERT: W 6 ARG cc_start: 0.7392 (OUTLIER) cc_final: 0.6555 (ttt-90) REVERT: W 22 ASN cc_start: 0.5745 (OUTLIER) cc_final: 0.5399 (t0) REVERT: W 29 GLU cc_start: 0.7521 (mt-10) cc_final: 0.7056 (mt-10) REVERT: W 57 ARG cc_start: 0.6181 (OUTLIER) cc_final: 0.5791 (mtm-85) REVERT: W 126 ARG cc_start: 0.6110 (OUTLIER) cc_final: 0.4992 (mtt-85) REVERT: W 158 ILE cc_start: 0.7580 (mm) cc_final: 0.7145 (tp) REVERT: W 162 GLU cc_start: 0.7575 (tm-30) cc_final: 0.7308 (tt0) REVERT: W 167 ASN cc_start: 0.7760 (m-40) cc_final: 0.7501 (m-40) REVERT: W 187 LEU cc_start: 0.6633 (OUTLIER) cc_final: 0.6318 (tt) REVERT: W 189 CYS cc_start: 0.6877 (m) cc_final: 0.6615 (p) REVERT: X 85 GLN cc_start: 0.8264 (tt0) cc_final: 0.7963 (tt0) REVERT: X 101 GLU cc_start: 0.7364 (tt0) cc_final: 0.6941 (tt0) REVERT: Y 26 GLN cc_start: 0.8344 (mm-40) cc_final: 0.7918 (mp10) REVERT: Y 46 LYS cc_start: 0.8091 (tttt) cc_final: 0.7743 (ttmt) REVERT: Y 69 LYS cc_start: 0.7808 (tttt) cc_final: 0.7065 (tttp) REVERT: Y 127 GLU cc_start: 0.5944 (OUTLIER) cc_final: 0.5457 (pt0) REVERT: Z 15 ARG cc_start: 0.8437 (OUTLIER) cc_final: 0.7647 (mtt180) REVERT: Z 30 ASP cc_start: 0.8562 (t70) cc_final: 0.7770 (p0) REVERT: Z 56 LYS cc_start: 0.7606 (mttp) cc_final: 0.7221 (mmmt) REVERT: Z 85 TYR cc_start: 0.8151 (m-80) cc_final: 0.7739 (m-80) REVERT: Z 106 GLN cc_start: 0.8524 (OUTLIER) cc_final: 0.8237 (tp40) REVERT: Z 109 GLU cc_start: 0.8164 (mp0) cc_final: 0.7700 (mp0) REVERT: a 70 LYS cc_start: 0.7776 (OUTLIER) cc_final: 0.7531 (ttmt) REVERT: a 115 LYS cc_start: 0.7674 (OUTLIER) cc_final: 0.7213 (tttt) REVERT: a 120 ASN cc_start: 0.8075 (OUTLIER) cc_final: 0.7531 (t0) REVERT: a 135 GLU cc_start: 0.7708 (tm-30) cc_final: 0.7475 (tm-30) REVERT: b 1 MET cc_start: 0.1938 (OUTLIER) cc_final: 0.1704 (pp-130) REVERT: b 47 MET cc_start: 0.8767 (mtt) cc_final: 0.8250 (mtt) REVERT: b 55 GLU cc_start: 0.7778 (mm-30) cc_final: 0.7281 (mt-10) REVERT: b 66 LYS cc_start: 0.7808 (mtpt) cc_final: 0.7556 (mttt) REVERT: b 120 GLN cc_start: 0.7946 (OUTLIER) cc_final: 0.6830 (mp-120) REVERT: b 142 LYS cc_start: 0.8186 (OUTLIER) cc_final: 0.7791 (mtpp) REVERT: b 164 ASP cc_start: 0.7366 (t0) cc_final: 0.6930 (t0) REVERT: b 180 LYS cc_start: 0.7477 (OUTLIER) cc_final: 0.7212 (pttm) REVERT: b 193 ASP cc_start: 0.7785 (m-30) cc_final: 0.7209 (t0) REVERT: b 202 LYS cc_start: 0.8214 (mtmm) cc_final: 0.7898 (mtpt) REVERT: b 212 LYS cc_start: 0.6954 (tppt) cc_final: 0.6682 (ttmm) REVERT: b 233 ASN cc_start: 0.7481 (OUTLIER) cc_final: 0.7044 (m-40) REVERT: b 236 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7547 (tt0) REVERT: b 254 MET cc_start: 0.8255 (mtp) cc_final: 0.7926 (mtt) REVERT: b 316 GLU cc_start: 0.6992 (OUTLIER) cc_final: 0.6107 (tm-30) REVERT: b 375 THR cc_start: 0.8239 (OUTLIER) cc_final: 0.8029 (p) REVERT: b 452 LYS cc_start: 0.7380 (ttmt) cc_final: 0.7031 (mtpt) REVERT: b 506 GLU cc_start: 0.7402 (tm-30) cc_final: 0.6692 (mt-10) REVERT: b 533 GLU cc_start: 0.7938 (tp30) cc_final: 0.7367 (tp30) REVERT: b 542 MET cc_start: 0.8371 (mmm) cc_final: 0.7721 (mtt) REVERT: b 554 ARG cc_start: 0.7718 (mtp-110) cc_final: 0.7245 (mtt180) REVERT: b 585 GLN cc_start: 0.7256 (OUTLIER) cc_final: 0.6535 (tt0) REVERT: b 587 ASP cc_start: 0.7996 (OUTLIER) cc_final: 0.7550 (p0) REVERT: b 610 ARG cc_start: 0.6736 (OUTLIER) cc_final: 0.6208 (mtm110) REVERT: b 611 ARG cc_start: 0.7343 (OUTLIER) cc_final: 0.5193 (mpt-90) REVERT: c 35 ARG cc_start: 0.7430 (mtm-85) cc_final: 0.7046 (mtp180) REVERT: c 36 GLN cc_start: 0.8052 (mt0) cc_final: 0.7563 (mt0) REVERT: c 38 LYS cc_start: 0.7990 (mttm) cc_final: 0.7642 (mttm) REVERT: c 66 LYS cc_start: 0.7151 (mppt) cc_final: 0.6640 (tttt) REVERT: c 71 GLN cc_start: 0.8850 (OUTLIER) cc_final: 0.8470 (mp10) REVERT: d 27 LYS cc_start: 0.7968 (mttt) cc_final: 0.7632 (mtmm) REVERT: d 38 LYS cc_start: 0.7425 (tttt) cc_final: 0.7103 (mttp) REVERT: e 19 ARG cc_start: 0.8772 (OUTLIER) cc_final: 0.7675 (ttm170) REVERT: e 24 ARG cc_start: 0.8234 (mtt-85) cc_final: 0.7885 (mtp180) REVERT: e 27 ARG cc_start: 0.8651 (OUTLIER) cc_final: 0.8408 (ptt180) REVERT: e 87 MET cc_start: 0.7898 (mpm) cc_final: 0.7405 (mpp) REVERT: e 126 LEU cc_start: 0.7238 (OUTLIER) cc_final: 0.6495 (mm) REVERT: f 21 ARG cc_start: 0.8080 (mtt90) cc_final: 0.7695 (mmm-85) REVERT: f 33 GLU cc_start: 0.7871 (mt-10) cc_final: 0.7479 (mm-30) REVERT: f 92 LYS cc_start: 0.7774 (ttmt) cc_final: 0.7034 (ptmt) REVERT: g 21 LYS cc_start: 0.7137 (ttmt) cc_final: 0.6551 (tttp) REVERT: g 24 LYS cc_start: 0.7574 (OUTLIER) cc_final: 0.7083 (ttmt) REVERT: g 98 GLN cc_start: 0.7795 (OUTLIER) cc_final: 0.7414 (tt0) REVERT: h 8 GLU cc_start: 0.8350 (mt-10) cc_final: 0.8035 (pt0) REVERT: h 44 ILE cc_start: 0.8913 (tt) cc_final: 0.8397 (mt) REVERT: h 60 GLU cc_start: 0.8095 (tt0) cc_final: 0.7747 (tt0) REVERT: h 76 GLN cc_start: 0.8354 (pt0) cc_final: 0.7895 (mt0) REVERT: h 89 ARG cc_start: 0.8355 (OUTLIER) cc_final: 0.8029 (mtm110) REVERT: h 102 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.6896 (tp30) REVERT: h 107 LYS cc_start: 0.7322 (tppp) cc_final: 0.6626 (tmtt) REVERT: h 113 GLN cc_start: 0.8573 (tp40) cc_final: 0.8255 (tp-100) REVERT: i 12 ASN cc_start: 0.7421 (m-40) cc_final: 0.7102 (m-40) REVERT: i 62 ARG cc_start: 0.6974 (mtm-85) cc_final: 0.6748 (mtt180) REVERT: i 76 ARG cc_start: 0.7215 (OUTLIER) cc_final: 0.6543 (mmt180) REVERT: j 5 THR cc_start: 0.8696 (OUTLIER) cc_final: 0.8381 (m) REVERT: j 20 ASN cc_start: 0.8824 (m-40) cc_final: 0.8563 (m-40) REVERT: j 24 ARG cc_start: 0.8742 (OUTLIER) cc_final: 0.8103 (ttt-90) REVERT: j 25 ARG cc_start: 0.8773 (OUTLIER) cc_final: 0.8507 (tpt-90) REVERT: k 7 ASP cc_start: 0.8218 (OUTLIER) cc_final: 0.7712 (p0) REVERT: k 39 ARG cc_start: 0.6992 (ttt-90) cc_final: 0.6601 (tpp-160) REVERT: l 46 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.6822 (mtt180) REVERT: m 27 GLU cc_start: 0.7845 (tt0) cc_final: 0.7009 (tp30) REVERT: m 47 GLU cc_start: 0.8288 (pt0) cc_final: 0.7428 (pm20) REVERT: m 148 LYS cc_start: 0.7378 (OUTLIER) cc_final: 0.7003 (mptt) REVERT: m 151 ARG cc_start: 0.7904 (OUTLIER) cc_final: 0.7270 (tmm-80) REVERT: m 162 LYS cc_start: 0.7927 (ttmm) cc_final: 0.7188 (tptp) REVERT: m 170 LYS cc_start: 0.8024 (mtpt) cc_final: 0.7597 (mttp) REVERT: m 173 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7529 (tm-30) REVERT: m 199 LYS cc_start: 0.6825 (OUTLIER) cc_final: 0.6400 (ttpp) REVERT: m 213 ASN cc_start: 0.7499 (OUTLIER) cc_final: 0.6923 (m-40) REVERT: m 238 ARG cc_start: 0.6417 (ttp-170) cc_final: 0.6144 (mtp180) REVERT: m 249 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.6786 (mp0) REVERT: m 263 ASP cc_start: 0.8187 (OUTLIER) cc_final: 0.6536 (m-30) REVERT: m 308 GLN cc_start: 0.7027 (tt0) cc_final: 0.6700 (tp-100) REVERT: m 313 ARG cc_start: 0.6995 (mmm160) cc_final: 0.6600 (mmt90) REVERT: m 337 LYS cc_start: 0.8103 (ttpt) cc_final: 0.7310 (tptt) REVERT: m 342 GLN cc_start: 0.8633 (mm-40) cc_final: 0.7163 (pt0) REVERT: m 359 MET cc_start: 0.7151 (mmt) cc_final: 0.6061 (mmt) REVERT: m 437 ARG cc_start: 0.7446 (OUTLIER) cc_final: 0.7152 (ttm-80) REVERT: m 459 ARG cc_start: 0.7927 (OUTLIER) cc_final: 0.6247 (mpt180) REVERT: m 467 LEU cc_start: 0.8092 (mt) cc_final: 0.7874 (mm) REVERT: n 25 LEU cc_start: 0.7491 (OUTLIER) cc_final: 0.7189 (mt) REVERT: n 49 LYS cc_start: 0.6732 (mttt) cc_final: 0.6479 (mtpt) REVERT: n 130 ARG cc_start: 0.7865 (tmm160) cc_final: 0.7235 (ttm110) REVERT: n 195 GLU cc_start: 0.7562 (mt-10) cc_final: 0.6595 (mt-10) REVERT: n 216 ARG cc_start: 0.6994 (mmt180) cc_final: 0.5565 (mtm180) REVERT: n 230 HIS cc_start: 0.7044 (OUTLIER) cc_final: 0.6274 (t70) REVERT: n 353 ASP cc_start: 0.5001 (OUTLIER) cc_final: 0.4332 (m-30) REVERT: n 375 ILE cc_start: 0.6993 (OUTLIER) cc_final: 0.6709 (pt) REVERT: n 390 GLU cc_start: 0.7672 (tp30) cc_final: 0.6355 (tt0) REVERT: n 393 MET cc_start: 0.8038 (mmp) cc_final: 0.6629 (tmm) REVERT: n 404 MET cc_start: 0.7733 (mpt) cc_final: 0.7323 (mmm) REVERT: o 119 GLU cc_start: 0.6732 (OUTLIER) cc_final: 0.5929 (tm-30) REVERT: o 163 GLN cc_start: 0.7089 (mm110) cc_final: 0.6740 (mm-40) REVERT: o 177 TYR cc_start: 0.6935 (t80) cc_final: 0.6590 (t80) REVERT: o 204 HIS cc_start: 0.6133 (OUTLIER) cc_final: 0.5766 (p-80) REVERT: p 61 LYS cc_start: 0.7584 (mmtt) cc_final: 0.7047 (tttm) REVERT: p 88 GLU cc_start: 0.6103 (OUTLIER) cc_final: 0.5783 (mp0) REVERT: p 89 MET cc_start: 0.6103 (ttp) cc_final: 0.5405 (ppp) REVERT: q 228 ASN cc_start: 0.8000 (t0) cc_final: 0.7152 (t0) REVERT: q 257 LYS cc_start: 0.8304 (tttm) cc_final: 0.8028 (ttpt) REVERT: q 442 LYS cc_start: 0.7573 (mptt) cc_final: 0.6639 (tttt) REVERT: q 453 ASP cc_start: 0.7373 (p0) cc_final: 0.6986 (p0) REVERT: r 22 GLU cc_start: 0.6315 (mt-10) cc_final: 0.5818 (tt0) REVERT: r 23 ARG cc_start: 0.6964 (mpt180) cc_final: 0.6551 (mpt180) REVERT: r 34 LYS cc_start: 0.7309 (mttt) cc_final: 0.7023 (mmmt) REVERT: r 53 LYS cc_start: 0.7558 (mttt) cc_final: 0.6992 (mttm) REVERT: r 57 GLU cc_start: 0.7499 (mp0) cc_final: 0.6769 (mp0) REVERT: r 66 LYS cc_start: 0.6981 (tptt) cc_final: 0.6699 (tptp) REVERT: r 69 GLU cc_start: 0.7453 (mt-10) cc_final: 0.7139 (tm-30) REVERT: r 141 LYS cc_start: 0.8230 (mttp) cc_final: 0.7517 (mmtm) REVERT: r 169 GLU cc_start: 0.8658 (tt0) cc_final: 0.7473 (tt0) REVERT: r 181 LYS cc_start: 0.8505 (OUTLIER) cc_final: 0.8090 (mtmt) REVERT: r 211 GLN cc_start: 0.8300 (OUTLIER) cc_final: 0.7946 (mt0) REVERT: r 222 GLU cc_start: 0.8151 (OUTLIER) cc_final: 0.7803 (tt0) REVERT: r 252 ASP cc_start: 0.8054 (p0) cc_final: 0.7652 (p0) REVERT: s 4 ARG cc_start: 0.7250 (mtt180) cc_final: 0.6509 (mtt90) REVERT: s 33 MET cc_start: 0.5919 (OUTLIER) cc_final: 0.5628 (tmm) REVERT: s 46 LYS cc_start: 0.6227 (tttt) cc_final: 0.5110 (ttpp) REVERT: t 41 ARG cc_start: 0.6484 (mtt180) cc_final: 0.6055 (mtm-85) REVERT: t 248 GLU cc_start: 0.7628 (mp0) cc_final: 0.7246 (mp0) REVERT: t 272 LYS cc_start: 0.7852 (mttt) cc_final: 0.7145 (tttp) REVERT: u 93 MET cc_start: 0.8358 (mtm) cc_final: 0.8087 (mtp) REVERT: u 97 GLU cc_start: 0.7145 (tt0) cc_final: 0.6606 (tp30) REVERT: u 117 GLU cc_start: 0.7391 (mt-10) cc_final: 0.7048 (tt0) REVERT: u 118 LYS cc_start: 0.7295 (mtmt) cc_final: 0.6846 (tptt) REVERT: u 123 ASP cc_start: 0.7322 (m-30) cc_final: 0.7064 (m-30) REVERT: u 125 LYS cc_start: 0.7707 (mmmt) cc_final: 0.7445 (ttmt) REVERT: u 143 ARG cc_start: 0.6103 (ttt180) cc_final: 0.5570 (ttp-170) REVERT: v 60 PHE cc_start: 0.2255 (OUTLIER) cc_final: 0.0724 (m-80) REVERT: v 123 LYS cc_start: 0.6896 (mmtt) cc_final: 0.6629 (mmmt) REVERT: v 129 LYS cc_start: 0.7437 (tttt) cc_final: 0.6837 (tppt) REVERT: v 158 LYS cc_start: 0.8315 (tttt) cc_final: 0.8038 (ttpp) REVERT: v 168 GLU cc_start: 0.6596 (mm-30) cc_final: 0.6333 (mp0) REVERT: v 171 ASP cc_start: 0.8164 (OUTLIER) cc_final: 0.7769 (p0) REVERT: v 207 LYS cc_start: 0.7191 (OUTLIER) cc_final: 0.6666 (pttt) REVERT: v 218 LEU cc_start: 0.7634 (mt) cc_final: 0.7326 (mp) REVERT: w 14 GLU cc_start: 0.8104 (pt0) cc_final: 0.7348 (tp30) REVERT: w 74 THR cc_start: 0.7901 (p) cc_final: 0.7531 (t) REVERT: w 87 MET cc_start: 0.7370 (mtp) cc_final: 0.6902 (mtp) REVERT: w 111 MET cc_start: 0.7390 (mpt) cc_final: 0.6399 (mmm) REVERT: w 128 ARG cc_start: 0.5710 (ttt-90) cc_final: 0.5026 (ttt-90) REVERT: w 132 MET cc_start: 0.8245 (mtm) cc_final: 0.8000 (mmm) REVERT: w 144 LYS cc_start: 0.8307 (tptp) cc_final: 0.7788 (ttmt) REVERT: w 181 ARG cc_start: 0.6978 (mtt180) cc_final: 0.6382 (mtm110) REVERT: w 183 GLU cc_start: 0.7547 (tm-30) cc_final: 0.7202 (tm-30) REVERT: x 11 LYS cc_start: 0.8001 (mttt) cc_final: 0.7272 (ptmt) REVERT: x 142 HIS cc_start: 0.6336 (OUTLIER) cc_final: 0.4903 (p90) REVERT: x 159 MET cc_start: 0.7142 (tmm) cc_final: 0.6710 (tmm) REVERT: x 179 MET cc_start: 0.6963 (ttp) cc_final: 0.6614 (ttm) REVERT: x 180 HIS cc_start: 0.5830 (m90) cc_final: 0.5620 (m-70) REVERT: x 208 ASN cc_start: 0.8224 (m-40) cc_final: 0.7925 (m-40) REVERT: x 272 TYR cc_start: 0.5571 (OUTLIER) cc_final: 0.4825 (p90) REVERT: x 299 ARG cc_start: 0.7821 (OUTLIER) cc_final: 0.7364 (ptp-110) REVERT: x 323 VAL cc_start: 0.8580 (t) cc_final: 0.8298 (p) REVERT: x 358 GLU cc_start: 0.7645 (tt0) cc_final: 0.7168 (tp30) REVERT: x 373 MET cc_start: 0.5678 (mmp) cc_final: 0.5366 (tpp) REVERT: x 398 MET cc_start: 0.8335 (mtt) cc_final: 0.8083 (mtm) REVERT: x 404 LEU cc_start: 0.7367 (OUTLIER) cc_final: 0.6995 (pt) REVERT: y 1 MET cc_start: 0.4870 (mmt) cc_final: 0.4412 (mmt) REVERT: y 32 GLU cc_start: 0.8562 (mt-10) cc_final: 0.8353 (mt-10) REVERT: y 123 ARG cc_start: 0.5987 (ttt-90) cc_final: 0.5733 (ttm-80) REVERT: y 139 ARG cc_start: 0.8486 (OUTLIER) cc_final: 0.7605 (mmm160) REVERT: y 192 VAL cc_start: 0.8624 (OUTLIER) cc_final: 0.8339 (p) REVERT: y 209 ASP cc_start: 0.8512 (OUTLIER) cc_final: 0.7870 (m-30) REVERT: y 223 ARG cc_start: 0.7698 (mtm110) cc_final: 0.7427 (ttm110) REVERT: y 226 ASP cc_start: 0.7040 (OUTLIER) cc_final: 0.6208 (m-30) REVERT: y 238 ASP cc_start: 0.7135 (m-30) cc_final: 0.6346 (p0) REVERT: 4 33 GLN cc_start: 0.7546 (tt0) cc_final: 0.7328 (tt0) REVERT: 4 71 PHE cc_start: 0.7717 (t80) cc_final: 0.7481 (t80) REVERT: 4 107 GLU cc_start: 0.6190 (OUTLIER) cc_final: 0.5782 (mp0) REVERT: 4 152 SER cc_start: 0.8051 (t) cc_final: 0.7482 (p) REVERT: 4 158 MET cc_start: 0.4825 (ptm) cc_final: 0.4603 (ptm) REVERT: 4 176 LEU cc_start: 0.7411 (tp) cc_final: 0.7182 (tt) REVERT: 4 191 MET cc_start: 0.7034 (tpp) cc_final: 0.6668 (tpp) REVERT: 4 221 GLN cc_start: 0.6942 (mt0) cc_final: 0.6450 (tm-30) REVERT: 4 248 ARG cc_start: 0.7292 (tmt-80) cc_final: 0.6529 (tpm170) REVERT: 4 323 MET cc_start: 0.7671 (mmm) cc_final: 0.5811 (tpp) REVERT: 4 331 LYS cc_start: 0.7707 (OUTLIER) cc_final: 0.6984 (mmtp) REVERT: 4 347 SER cc_start: 0.7236 (m) cc_final: 0.6889 (t) REVERT: 4 434 GLU cc_start: 0.7387 (OUTLIER) cc_final: 0.6992 (pp20) REVERT: 4 494 GLU cc_start: 0.4729 (OUTLIER) cc_final: 0.4468 (pp20) REVERT: 4 568 LEU cc_start: 0.5215 (OUTLIER) cc_final: 0.4871 (pp) REVERT: 5 56 GLN cc_start: 0.6230 (OUTLIER) cc_final: 0.5515 (mp10) REVERT: 5 61 LEU cc_start: 0.7822 (OUTLIER) cc_final: 0.7593 (mt) REVERT: 5 65 LYS cc_start: 0.6684 (ttpt) cc_final: 0.6302 (ptpt) REVERT: 5 94 ARG cc_start: 0.5510 (tpp-160) cc_final: 0.5025 (ptt90) outliers start: 628 outliers final: 488 residues processed: 2135 average time/residue: 1.3778 time to fit residues: 5057.8951 Evaluate side-chains 2284 residues out of total 9034 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 598 poor density : 1686 time to evaluate : 8.699 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 ILE Chi-restraints excluded: chain A residue 77 ILE Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 117 GLU Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain A residue 181 LYS Chi-restraints excluded: chain B residue 4 ARG Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 50 LYS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 74 GLU Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 136 LYS Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 156 SER Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 37 THR Chi-restraints excluded: chain C residue 53 SER Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 93 MET Chi-restraints excluded: chain C residue 99 MET Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 220 ARG Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 232 SER Chi-restraints excluded: chain C residue 269 SER Chi-restraints excluded: chain C residue 345 GLU Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain D residue 40 HIS Chi-restraints excluded: chain D residue 41 LYS Chi-restraints excluded: chain D residue 61 ILE Chi-restraints excluded: chain D residue 117 GLU Chi-restraints excluded: chain D residue 142 PHE Chi-restraints excluded: chain D residue 155 THR Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 222 LEU Chi-restraints excluded: chain D residue 279 LYS Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 33 SER Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 66 LYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 88 ARG Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain G residue 30 THR Chi-restraints excluded: chain G residue 57 ARG Chi-restraints excluded: chain G residue 63 LYS Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 146 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 202 GLU Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain G residue 218 ILE Chi-restraints excluded: chain G residue 248 LYS Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 24 ILE Chi-restraints excluded: chain H residue 58 HIS Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 70 THR Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 3 ARG Chi-restraints excluded: chain I residue 12 LYS Chi-restraints excluded: chain I residue 54 CYS Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 86 THR Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 116 LYS Chi-restraints excluded: chain I residue 118 SER Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 52 TYR Chi-restraints excluded: chain J residue 69 VAL Chi-restraints excluded: chain J residue 120 ILE Chi-restraints excluded: chain J residue 150 ASN Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain K residue 44 LEU Chi-restraints excluded: chain K residue 125 LEU Chi-restraints excluded: chain K residue 149 ILE Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 223 THR Chi-restraints excluded: chain K residue 226 ILE Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain K residue 276 ILE Chi-restraints excluded: chain L residue 9 ILE Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 23 LYS Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 136 GLU Chi-restraints excluded: chain M residue 37 GLU Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 80 THR Chi-restraints excluded: chain M residue 113 THR Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 123 GLN Chi-restraints excluded: chain N residue 198 SER Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 116 LYS Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 144 SER Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 164 SER Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 94 LEU Chi-restraints excluded: chain P residue 103 GLU Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain P residue 169 THR Chi-restraints excluded: chain P residue 179 GLN Chi-restraints excluded: chain Q residue 20 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 136 ASN Chi-restraints excluded: chain Q residue 138 LEU Chi-restraints excluded: chain R residue 8 LYS Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 42 ARG Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 76 SER Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 108 LYS Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 119 ARG Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 145 THR Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 161 LYS Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 156 TYR Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 32 SER Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 83 LYS Chi-restraints excluded: chain W residue 6 ARG Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 47 ASP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 57 ARG Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 106 ASP Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 126 ARG Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 160 SER Chi-restraints excluded: chain W residue 174 LYS Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain X residue 29 SER Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 68 THR Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 4 GLN Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 62 SER Chi-restraints excluded: chain Y residue 127 GLU Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 54 THR Chi-restraints excluded: chain Z residue 55 LYS Chi-restraints excluded: chain Z residue 86 THR Chi-restraints excluded: chain Z residue 95 VAL Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 106 GLN Chi-restraints excluded: chain Z residue 128 GLN Chi-restraints excluded: chain a residue 67 HIS Chi-restraints excluded: chain a residue 70 LYS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 115 LYS Chi-restraints excluded: chain a residue 120 ASN Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 33 ILE Chi-restraints excluded: chain b residue 98 ILE Chi-restraints excluded: chain b residue 120 GLN Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 142 LYS Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 171 LEU Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 292 ILE Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 316 GLU Chi-restraints excluded: chain b residue 317 ILE Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 344 ILE Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 374 ARG Chi-restraints excluded: chain b residue 375 THR Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 439 LYS Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 448 GLU Chi-restraints excluded: chain b residue 518 ILE Chi-restraints excluded: chain b residue 525 THR Chi-restraints excluded: chain b residue 538 LEU Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 585 GLN Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 610 ARG Chi-restraints excluded: chain b residue 611 ARG Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 14 LEU Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 71 GLN Chi-restraints excluded: chain c residue 75 ASN Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 41 LYS Chi-restraints excluded: chain d residue 55 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain e residue 19 ARG Chi-restraints excluded: chain e residue 27 ARG Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 39 ASP Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 66 LEU Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 14 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 24 LYS Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain h residue 64 GLU Chi-restraints excluded: chain h residue 66 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 89 ARG Chi-restraints excluded: chain h residue 94 LYS Chi-restraints excluded: chain h residue 98 SER Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 57 LEU Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 72 VAL Chi-restraints excluded: chain i residue 76 ARG Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 17 THR Chi-restraints excluded: chain j residue 24 ARG Chi-restraints excluded: chain j residue 25 ARG Chi-restraints excluded: chain j residue 36 SER Chi-restraints excluded: chain k residue 7 ASP Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 69 LEU Chi-restraints excluded: chain l residue 46 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 66 ILE Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 148 LYS Chi-restraints excluded: chain m residue 151 ARG Chi-restraints excluded: chain m residue 159 ASP Chi-restraints excluded: chain m residue 196 SER Chi-restraints excluded: chain m residue 199 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 213 ASN Chi-restraints excluded: chain m residue 220 ASP Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 239 CYS Chi-restraints excluded: chain m residue 249 GLU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 263 ASP Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 300 ILE Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 315 GLN Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 351 LYS Chi-restraints excluded: chain m residue 385 ARG Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 426 GLU Chi-restraints excluded: chain m residue 437 ARG Chi-restraints excluded: chain m residue 450 SER Chi-restraints excluded: chain m residue 459 ARG Chi-restraints excluded: chain n residue 19 SER Chi-restraints excluded: chain n residue 25 LEU Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 110 ASP Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 230 HIS Chi-restraints excluded: chain n residue 353 ASP Chi-restraints excluded: chain n residue 375 ILE Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 108 SER Chi-restraints excluded: chain o residue 119 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 122 LEU Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 166 VAL Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 54 ILE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 227 TYR Chi-restraints excluded: chain q residue 230 ASN Chi-restraints excluded: chain q residue 238 ILE Chi-restraints excluded: chain q residue 240 LYS Chi-restraints excluded: chain q residue 262 ILE Chi-restraints excluded: chain q residue 402 LEU Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 426 SER Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 52 LYS Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 72 LYS Chi-restraints excluded: chain r residue 92 LEU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 166 VAL Chi-restraints excluded: chain r residue 175 SER Chi-restraints excluded: chain r residue 181 LYS Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 206 SER Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 222 GLU Chi-restraints excluded: chain r residue 223 VAL Chi-restraints excluded: chain r residue 227 GLU Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 259 LEU Chi-restraints excluded: chain s residue 33 MET Chi-restraints excluded: chain t residue 36 LEU Chi-restraints excluded: chain t residue 45 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 164 SER Chi-restraints excluded: chain t residue 173 THR Chi-restraints excluded: chain t residue 225 HIS Chi-restraints excluded: chain t residue 238 GLN Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 282 SER Chi-restraints excluded: chain t residue 283 LEU Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 24 ASN Chi-restraints excluded: chain u residue 110 ASN Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 64 ASN Chi-restraints excluded: chain v residue 70 GLU Chi-restraints excluded: chain v residue 79 SER Chi-restraints excluded: chain v residue 90 MET Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 142 THR Chi-restraints excluded: chain v residue 162 LEU Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 198 ASN Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 75 GLU Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 129 VAL Chi-restraints excluded: chain x residue 134 ARG Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 193 SER Chi-restraints excluded: chain x residue 233 THR Chi-restraints excluded: chain x residue 264 ASP Chi-restraints excluded: chain x residue 272 TYR Chi-restraints excluded: chain x residue 282 SER Chi-restraints excluded: chain x residue 299 ARG Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 340 ASP Chi-restraints excluded: chain x residue 382 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 408 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 454 SER Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 497 ASP Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 85 ARG Chi-restraints excluded: chain y residue 90 ASP Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 139 ARG Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 147 LEU Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 209 ASP Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 228 GLN Chi-restraints excluded: chain z residue 5 LEU Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 89 ILE Chi-restraints excluded: chain 4 residue 107 GLU Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 127 SER Chi-restraints excluded: chain 4 residue 130 THR Chi-restraints excluded: chain 4 residue 132 THR Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 320 ASP Chi-restraints excluded: chain 4 residue 331 LYS Chi-restraints excluded: chain 4 residue 349 LYS Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 375 SER Chi-restraints excluded: chain 4 residue 409 LEU Chi-restraints excluded: chain 4 residue 411 SER Chi-restraints excluded: chain 4 residue 434 GLU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 475 LEU Chi-restraints excluded: chain 4 residue 489 MET Chi-restraints excluded: chain 4 residue 494 GLU Chi-restraints excluded: chain 4 residue 507 ILE Chi-restraints excluded: chain 4 residue 525 LEU Chi-restraints excluded: chain 4 residue 530 LYS Chi-restraints excluded: chain 4 residue 536 TRP Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain 5 residue 56 GLN Chi-restraints excluded: chain 5 residue 61 LEU Chi-restraints excluded: chain 5 residue 92 TYR Chi-restraints excluded: chain 5 residue 102 LYS Chi-restraints excluded: chain 5 residue 111 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1363 random chunks: chunk 858 optimal weight: 8.9990 chunk 1151 optimal weight: 10.0000 chunk 331 optimal weight: 0.7980 chunk 997 optimal weight: 10.0000 chunk 159 optimal weight: 0.8980 chunk 300 optimal weight: 6.9990 chunk 1083 optimal weight: 10.0000 chunk 453 optimal weight: 0.9990 chunk 1112 optimal weight: 10.0000 chunk 137 optimal weight: 40.0000 chunk 199 optimal weight: 3.9990 overall best weight: 2.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 47 GLN D 32 GLN D 244 HIS F 146 GLN ** F 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 132 ASN ** K 245 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 34 GLN S 114 HIS U 25 ASN ** U 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 304 GLN n 69 GLN n 428 GLN ** o 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 232 ASN ** v 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 151 ASN x 387 ASN ** y 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 551 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4030 r_free = 0.4030 target = 0.175587 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3562 r_free = 0.3562 target = 0.135046 restraints weight = 206896.514| |-----------------------------------------------------------------------------| r_work (start): 0.3530 rms_B_bonded: 1.33 r_work: 0.3291 rms_B_bonded: 2.70 restraints_weight: 0.5000 r_work: 0.3176 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.3176 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3100 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3100 r_free = 0.3100 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3082 r_free = 0.3082 target_work(ls_wunit_k1) = 0.102 | | occupancies: max = 1.00 min = 0.33 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3082 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8368 moved from start: 0.4566 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 166688 Z= 0.208 Angle : 0.628 14.809 241520 Z= 0.321 Chirality : 0.038 0.307 29759 Planarity : 0.005 0.074 17975 Dihedral : 23.426 179.944 64411 Min Nonbonded Distance : 1.957 Molprobity Statistics. All-atom Clashscore : 9.71 Ramachandran Plot: Outliers : 0.72 % Allowed : 6.82 % Favored : 92.45 % Rotamer: Outliers : 6.48 % Allowed : 23.62 % Favored : 69.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.55 % Cis-general : 0.32 % Twisted Proline : 0.24 % 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: -0.90 (0.08), residues: 10349 helix: 0.91 (0.08), residues: 3789 sheet: -0.58 (0.13), residues: 1473 loop : -1.82 (0.08), residues: 5087 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP w 158 HIS 0.018 0.001 HIS o 204 PHE 0.027 0.002 PHE t 267 TYR 0.024 0.002 TYR x 121 ARG 0.007 0.000 ARG m 75 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 73714.01 seconds wall clock time: 1269 minutes 19.28 seconds (76159.28 seconds total)