Starting phenix.real_space_refine on Sat Mar 2 03:23:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m62_30108/03_2024/6m62_30108_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m62_30108/03_2024/6m62_30108.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m62_30108/03_2024/6m62_30108.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m62_30108/03_2024/6m62_30108.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m62_30108/03_2024/6m62_30108_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m62_30108/03_2024/6m62_30108_updated.pdb" } resolution = 3.2 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= 0.001 sd= 0.006 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 4 6.06 5 P 3322 5.49 5 Mg 2 5.21 5 S 220 5.16 5 C 83795 2.51 5 N 27986 2.21 5 O 37960 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "4 ARG 29": "NH1" <-> "NH2" Residue "4 TYR 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 75": "NH1" <-> "NH2" Residue "4 TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 86": "OE1" <-> "OE2" Residue "4 ASP 96": "OD1" <-> "OD2" Residue "4 ASP 98": "OD1" <-> "OD2" Residue "4 ASP 122": "OD1" <-> "OD2" Residue "4 PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 134": "NH1" <-> "NH2" Residue "4 ARG 224": "NH1" <-> "NH2" Residue "4 ARG 232": "NH1" <-> "NH2" Residue "4 ARG 243": "NH1" <-> "NH2" Residue "4 GLU 271": "OE1" <-> "OE2" Residue "4 ASP 307": "OD1" <-> "OD2" Residue "4 ASP 308": "OD1" <-> "OD2" Residue "4 PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 315": "OE1" <-> "OE2" Residue "4 ASP 320": "OD1" <-> "OD2" Residue "4 GLU 327": "OE1" <-> "OE2" Residue "4 ASP 341": "OD1" <-> "OD2" Residue "4 TYR 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 352": "OE1" <-> "OE2" Residue "4 ARG 362": "NH1" <-> "NH2" Residue "4 PHE 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 419": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 425": "OE1" <-> "OE2" Residue "4 TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 446": "OD1" <-> "OD2" Residue "4 GLU 494": "OE1" <-> "OE2" Residue "4 GLU 503": "OE1" <-> "OE2" Residue "4 ASP 511": "OD1" <-> "OD2" Residue "5 ASP 54": "OD1" <-> "OD2" Residue "5 GLU 69": "OE1" <-> "OE2" Residue "5 ARG 72": "NH1" <-> "NH2" Residue "5 TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 93": "OE1" <-> "OE2" Residue "5 ARG 94": "NH1" <-> "NH2" Residue "5 GLU 105": "OE1" <-> "OE2" Residue "5 ARG 108": "NH1" <-> "NH2" Residue "A ARG 9": "NH1" <-> "NH2" Residue "A PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 37": "NH1" <-> "NH2" Residue "A TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 80": "OE1" <-> "OE2" Residue "A GLU 118": "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 ARG 4": "NH1" <-> "NH2" Residue "B TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 71": "OE1" <-> "OE2" Residue "B TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 145": "OE1" <-> "OE2" Residue "B TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 197": "OE1" <-> "OE2" Residue "B TYR 314": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 369": "NH1" <-> "NH2" Residue "B GLU 375": "OE1" <-> "OE2" Residue "C ARG 3": "NH1" <-> "NH2" Residue "C PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 69": "NH1" <-> "NH2" Residue "C TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 147": "OE1" <-> "OE2" Residue "C TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 265": "OE1" <-> "OE2" Residue "C ASP 285": "OD1" <-> "OD2" Residue "C ARG 326": "NH1" <-> "NH2" Residue "C PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 345": "OE1" <-> "OE2" Residue "D TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 15": "NH1" <-> "NH2" Residue "D PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 22": "NH1" <-> "NH2" Residue "D GLU 25": "OE1" <-> "OE2" Residue "D TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 221": "OE1" <-> "OE2" Residue "D ASP 238": "OD1" <-> "OD2" Residue "D ASP 250": "OD1" <-> "OD2" Residue "D GLU 280": "OE1" <-> "OE2" Residue "D GLU 281": "OE1" <-> "OE2" Residue "E TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 13": "OE1" <-> "OE2" Residue "E PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 60": "OD1" <-> "OD2" Residue "E PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 142": "OD1" <-> "OD2" Residue "E PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 169": "OD1" <-> "OD2" Residue "E PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 30": "NH1" <-> "NH2" Residue "F GLU 56": "OE1" <-> "OE2" Residue "F TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 100": "NH1" <-> "NH2" Residue "F ARG 110": "NH1" <-> "NH2" Residue "F TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 165": "OD1" <-> "OD2" Residue "F PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 232": "NH1" <-> "NH2" Residue "F GLU 233": "OE1" <-> "OE2" Residue "G PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 89": "OE1" <-> "OE2" Residue "G TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 100": "OE1" <-> "OE2" Residue "G GLU 104": "OE1" <-> "OE2" Residue "G GLU 112": "OE1" <-> "OE2" Residue "G GLU 118": "OE1" <-> "OE2" Residue "G TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 161": "OE1" <-> "OE2" Residue "G ARG 204": "NH1" <-> "NH2" Residue "G GLU 206": "OE1" <-> "OE2" Residue "G ASP 207": "OD1" <-> "OD2" Residue "G GLU 208": "OE1" <-> "OE2" Residue "G PHE 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 224": "OD1" <-> "OD2" Residue "G TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 227": "OD1" <-> "OD2" Residue "G ASP 247": "OD1" <-> "OD2" Residue "H GLU 7": "OE1" <-> "OE2" Residue "H PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 76": "OD1" <-> "OD2" Residue "H TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 91": "NH1" <-> "NH2" Residue "H TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 105": "OE1" <-> "OE2" Residue "H GLU 113": "OE1" <-> "OE2" Residue "H ARG 166": "NH1" <-> "NH2" Residue "H ARG 168": "NH1" <-> "NH2" Residue "H ASP 171": "OD1" <-> "OD2" Residue "H ARG 173": "NH1" <-> "NH2" Residue "H PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I ASP 19": "OD1" <-> "OD2" Residue "I TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 24": "OD1" <-> "OD2" Residue "I TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 75": "NH1" <-> "NH2" Residue "I GLU 79": "OE1" <-> "OE2" Residue "I ASP 91": "OD1" <-> "OD2" Residue "I TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 104": "NH1" <-> "NH2" Residue "I GLU 125": "OE1" <-> "OE2" Residue "I ASP 128": "OD1" <-> "OD2" Residue "J GLU 38": "OE1" <-> "OE2" Residue "J ARG 51": "NH1" <-> "NH2" Residue "J ARG 55": "NH1" <-> "NH2" Residue "J ARG 61": "NH1" <-> "NH2" Residue "J GLU 77": "OE1" <-> "OE2" Residue "J PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 107": "OD1" <-> "OD2" Residue "J PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 157": "OE1" <-> "OE2" Residue "J TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 170": "OD1" <-> "OD2" Residue "K ARG 34": "NH1" <-> "NH2" Residue "K GLU 43": "OE1" <-> "OE2" Residue "K GLU 137": "OE1" <-> "OE2" Residue "K PHE 141": "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 257": "OE1" <-> "OE2" Residue "K GLU 258": "OE1" <-> "OE2" Residue "K ARG 277": "NH1" <-> "NH2" Residue "K ARG 285": "NH1" <-> "NH2" Residue "K TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 27": "OD1" <-> "OD2" 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 PHE 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 118": "OE1" <-> "OE2" Residue "L TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 155": "OE1" <-> "OE2" Residue "L ARG 171": "NH1" <-> "NH2" Residue "L GLU 176": "OE1" <-> "OE2" Residue "M GLU 16": "OE1" <-> "OE2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 108": "NH1" <-> "NH2" Residue "M ASP 114": "OD1" <-> "OD2" Residue "N ARG 20": "NH1" <-> "NH2" Residue "N ASP 46": "OD1" <-> "OD2" Residue "N TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 91": "OE1" <-> "OE2" Residue "N GLU 103": "OE1" <-> "OE2" Residue "N TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 153": "OD1" <-> "OD2" Residue "O PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 166": "OE1" <-> "OE2" Residue "O GLU 187": "OE1" <-> "OE2" Residue "O ASP 189": "OD1" <-> "OD2" 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 ARG 126": "NH1" <-> "NH2" Residue "P ARG 181": "NH1" <-> "NH2" Residue "Q TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 89": "OD1" <-> "OD2" Residue "Q ARG 92": "NH1" <-> "NH2" Residue "Q GLU 95": "OE1" <-> "OE2" Residue "Q PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 5": "NH1" <-> "NH2" Residue "R ARG 62": "NH1" <-> "NH2" Residue "R ARG 104": "NH1" <-> "NH2" Residue "R ARG 110": "NH1" <-> "NH2" Residue "R ASP 111": "OD1" <-> "OD2" Residue "R TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 126": "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 PHE 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 66": "OE1" <-> "OE2" Residue "S PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 82": "OD1" <-> "OD2" Residue "S GLU 93": "OE1" <-> "OE2" Residue "S GLU 104": "OE1" <-> "OE2" Residue "S TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 117": "NH1" <-> "NH2" Residue "S ASP 134": "OD1" <-> "OD2" Residue "S ASP 147": "OD1" <-> "OD2" 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 107": "OE1" <-> "OE2" Residue "T ARG 108": "NH1" <-> "NH2" Residue "T ARG 139": "NH1" <-> "NH2" Residue "T TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 18": "OD1" <-> "OD2" Residue "U GLU 24": "OE1" <-> "OE2" Residue "U PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 44": "OE1" <-> "OE2" Residue "U GLU 58": "OE1" <-> "OE2" Residue "U TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 91": "OD1" <-> "OD2" Residue "U TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 32": "NH1" <-> "NH2" Residue "V GLU 68": "OE1" <-> "OE2" 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 "V ASP 97": "OD1" <-> "OD2" Residue "V ASP 124": "OD1" <-> "OD2" Residue "W PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 31": "NH1" <-> "NH2" Residue "W ASP 35": "OD1" <-> "OD2" Residue "W TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 49": "NH1" <-> "NH2" Residue "W ARG 57": "NH1" <-> "NH2" Residue "W ARG 81": "NH1" <-> "NH2" Residue "W GLU 84": "OE1" <-> "OE2" Residue "W TYR 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 139": "OE1" <-> "OE2" Residue "W ARG 166": "NH1" <-> "NH2" Residue "W GLU 170": "OE1" <-> "OE2" Residue "W ASP 183": "OD1" <-> "OD2" Residue "W TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 196": "OD1" <-> "OD2" Residue "W ARG 198": "NH1" <-> "NH2" Residue "W TYR 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 224": "OD1" <-> "OD2" Residue "W GLU 229": "OE1" <-> "OE2" Residue "X PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 70": "OE1" <-> "OE2" Residue "X GLU 101": "OE1" <-> "OE2" Residue "X TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 125": "NH1" <-> "NH2" Residue "X TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 138": "NH1" <-> "NH2" Residue "Y ASP 7": "OD1" <-> "OD2" 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 ASP 54": "OD1" <-> "OD2" 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 PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 47": "OE1" <-> "OE2" Residue "Z TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 84": "NH1" <-> "NH2" Residue "Z PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 108": "OE1" <-> "OE2" Residue "Z GLU 109": "OE1" <-> "OE2" Residue "Z ARG 135": "NH1" <-> "NH2" Residue "Z PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 59": "NH1" <-> "NH2" Residue "a GLU 84": "OE1" <-> "OE2" Residue "a TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 135": "OE1" <-> "OE2" Residue "b ASP 7": "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 GLU 55": "OE1" <-> "OE2" Residue "b ARG 79": "NH1" <-> "NH2" Residue "b ARG 110": "NH1" <-> "NH2" Residue "b TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 ARG 154": "NH1" <-> "NH2" Residue "b ASP 164": "OD1" <-> "OD2" Residue "b ASP 193": "OD1" <-> "OD2" Residue "b TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 302": "NH1" <-> "NH2" Residue "b GLU 307": "OE1" <-> "OE2" Residue "b ARG 332": "NH1" <-> "NH2" Residue "b GLU 380": "OE1" <-> "OE2" Residue "b TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 434": "OE1" <-> "OE2" Residue "b ASP 443": "OD1" <-> "OD2" Residue "b PHE 444": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 460": "OE1" <-> "OE2" Residue "b ASP 479": "OD1" <-> "OD2" Residue "b PHE 481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 488": "OD1" <-> "OD2" Residue "b ARG 510": "NH1" <-> "NH2" Residue "b ASP 547": "OD1" <-> "OD2" Residue "b TYR 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 567": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 612": "OE1" <-> "OE2" Residue "b ARG 613": "NH1" <-> "NH2" Residue "b ARG 615": "NH1" <-> "NH2" Residue "b ARG 624": "NH1" <-> "NH2" Residue "b PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 647": "NH1" <-> "NH2" Residue "c ARG 52": "NH1" <-> "NH2" Residue "c GLU 57": "OE1" <-> "OE2" Residue "c TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 99": "OD1" <-> "OD2" Residue "d GLU 11": "OE1" <-> "OE2" Residue "d TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 70": "NH1" <-> "NH2" Residue "d ARG 79": "NH1" <-> "NH2" Residue "d PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 23": "OD1" <-> "OD2" Residue "e TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 81": "OD1" <-> "OD2" Residue "e TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 96": "OE1" <-> "OE2" Residue "g GLU 97": "OE1" <-> "OE2" Residue "h TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 105": "NH1" <-> "NH2" Residue "i GLU 66": "OE1" <-> "OE2" 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 GLU 13": "OE1" <-> "OE2" Residue "m ARG 49": "NH1" <-> "NH2" Residue "m PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 63": "OD1" <-> "OD2" 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 GLU 135": "OE1" <-> "OE2" Residue "m PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 147": "NH1" <-> "NH2" Residue "m ARG 149": "NH1" <-> "NH2" Residue "m GLU 158": "OE1" <-> "OE2" Residue "m ASP 159": "OD1" <-> "OD2" Residue "m ASP 167": "OD1" <-> "OD2" Residue "m GLU 173": "OE1" <-> "OE2" Residue "m GLU 191": "OE1" <-> "OE2" Residue "m PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 214": "OE1" <-> "OE2" Residue "m ASP 220": "OD1" <-> "OD2" Residue "m ARG 238": "NH1" <-> "NH2" Residue "m PHE 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 312": "OD1" <-> "OD2" Residue "m PHE 320": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 366": "OD1" <-> "OD2" Residue "m PHE 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 427": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 429": "OE1" <-> "OE2" Residue "m ARG 437": "NH1" <-> "NH2" Residue "m GLU 446": "OE1" <-> "OE2" Residue "m PHE 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 459": "NH1" <-> "NH2" Residue "m GLU 470": "OE1" <-> "OE2" Residue "n ARG 2": "NH1" <-> "NH2" Residue "n ARG 13": "NH1" <-> "NH2" Residue "n PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 18": "NH1" <-> "NH2" Residue "n ASP 31": "OD1" <-> "OD2" Residue "n ARG 34": "NH1" <-> "NH2" Residue "n PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 82": "OE1" <-> "OE2" Residue "n PHE 86": "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 106": "OE1" <-> "OE2" Residue "n GLU 107": "OE1" <-> "OE2" Residue "n ARG 109": "NH1" <-> "NH2" Residue "n TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 120": "OE1" <-> "OE2" Residue "n PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 174": "NH1" <-> "NH2" Residue "n TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 212": "OD1" <-> "OD2" Residue "n PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 352": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 369": "NH1" <-> "NH2" 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 ARG 97": "NH1" <-> "NH2" Residue "o PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 121": "NH1" <-> "NH2" Residue "o GLU 138": "OE1" <-> "OE2" Residue "o PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 144": "OD1" <-> "OD2" Residue "o GLU 150": "OE1" <-> "OE2" Residue "o TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 207": "NH1" <-> "NH2" Residue "o PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 30": "OE1" <-> "OE2" Residue "p ARG 36": "NH1" <-> "NH2" Residue "p TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 203": "NH1" <-> "NH2" Residue "q ASP 208": "OD1" <-> "OD2" Residue "q GLU 210": "OE1" <-> "OE2" Residue "q GLU 216": "OE1" <-> "OE2" Residue "q GLU 236": "OE1" <-> "OE2" Residue "q GLU 244": "OE1" <-> "OE2" Residue "q ARG 248": "NH1" <-> "NH2" Residue "q GLU 251": "OE1" <-> "OE2" Residue "q ARG 252": "NH1" <-> "NH2" Residue "q ARG 263": "NH1" <-> "NH2" Residue "q GLU 267": "OE1" <-> "OE2" Residue "q TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 401": "OE1" <-> "OE2" Residue "q ARG 421": "NH1" <-> "NH2" Residue "q GLU 430": "OE1" <-> "OE2" Residue "q ARG 432": "NH1" <-> "NH2" Residue "q TYR 441": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 454": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 28": "OE1" <-> "OE2" Residue "r ARG 30": "NH1" <-> "NH2" Residue "r GLU 37": "OE1" <-> "OE2" Residue "r ASP 85": "OD1" <-> "OD2" 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 GLU 159": "OE1" <-> "OE2" Residue "r PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 248": "OE1" <-> "OE2" Residue "r ARG 251": "NH1" <-> "NH2" Residue "s ARG 2": "NH1" <-> "NH2" Residue "s ARG 6": "NH1" <-> "NH2" Residue "s GLU 65": "OE1" <-> "OE2" Residue "s ARG 75": "NH1" <-> "NH2" Residue "t ASP 27": "OD1" <-> "OD2" Residue "t GLU 73": "OE1" <-> "OE2" Residue "t ARG 74": "NH1" <-> "NH2" Residue "t ARG 77": "NH1" <-> "NH2" Residue "t GLU 82": "OE1" <-> "OE2" Residue "t ARG 130": "NH1" <-> "NH2" Residue "t ARG 146": "NH1" <-> "NH2" Residue "t PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 221": "OE1" <-> "OE2" Residue "t GLU 236": "OE1" <-> "OE2" Residue "t ASP 241": "OD1" <-> "OD2" Residue "t GLU 253": "OE1" <-> "OE2" Residue "t PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 276": "OE1" <-> "OE2" Residue "t ARG 299": "NH1" <-> "NH2" Residue "t GLU 311": "OE1" <-> "OE2" Residue "t ASP 315": "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 PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 75": "NH1" <-> "NH2" Residue "u ARG 80": "NH1" <-> "NH2" Residue "u ARG 83": "NH1" <-> "NH2" Residue "u GLU 84": "OE1" <-> "OE2" 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 ARG 122": "NH1" <-> "NH2" Residue "u ASP 123": "OD1" <-> "OD2" Residue "u GLU 128": "OE1" <-> "OE2" Residue "v GLU 20": "OE1" <-> "OE2" Residue "v PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 127": "OD1" <-> "OD2" Residue "v PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 171": "OD1" <-> "OD2" Residue "v ASP 192": "OD1" <-> "OD2" Residue "v TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 38": "OD1" <-> "OD2" Residue "w GLU 75": "OE1" <-> "OE2" Residue "w ASP 94": "OD1" <-> "OD2" Residue "w ARG 101": "NH1" <-> "NH2" Residue "w GLU 115": "OE1" <-> "OE2" Residue "w ARG 128": "NH1" <-> "NH2" Residue "w GLU 140": "OE1" <-> "OE2" Residue "w TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 174": "OD1" <-> "OD2" Residue "x ASP 331": "OD1" <-> "OD2" Residue "x ASP 340": "OD1" <-> "OD2" Residue "x ASP 433": "OD1" <-> "OD2" Residue "x PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 44": "OD1" <-> "OD2" Residue "y ARG 85": "NH1" <-> "NH2" Residue "y ASP 90": "OD1" <-> "OD2" Residue "y ARG 100": "NH1" <-> "NH2" Residue "y TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 122": "OD1" <-> "OD2" Residue "y ASP 131": "OD1" <-> "OD2" Residue "y ASP 169": "OD1" <-> "OD2" Residue "y ASP 201": "OD1" <-> "OD2" Residue "y ASP 209": "OD1" <-> "OD2" Residue "y GLU 219": "OE1" <-> "OE2" Residue "y ASP 238": "OD1" <-> "OD2" Residue "z ARG 6": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z GLU 54": "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: 153289 Number of models: 1 Model: "" Number of chains: 64 Chain: "1" Number of atoms: 63583 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2972, 63583 Classifications: {'RNA': 2972} Modifications used: {'rna2p_pur': 337, 'rna2p_pyr': 257, 'rna3p_pur': 1313, 'rna3p_pyr': 1065} Link IDs: {'rna2p': 594, 'rna3p': 2377} 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: "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: {'PTRANS': 4, 'TRANS': 132} 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: {'PTRANS': 6, 'TRANS': 128} 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: {'PTRANS': 4, '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: 3648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 453, 3648 Classifications: {'peptide': 453} Link IDs: {'CIS': 4, 'PTRANS': 22, 'TRANS': 426} 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': 2, 'PCIS': 1, 'PTRANS': 20, 'TRANS': 347} 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: 1258 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1258 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 6, 'TRANS': 144} 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, 'PTRANS': 10, '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: 1985 Number of conformers: 1 Conformer: "" Number of residues, atoms: 245, 1985 Classifications: {'peptide': 245} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 231} Chain: "w" Number of atoms: 1448 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1448 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 12, 'TRANS': 169} Chain breaks: 1 Chain: "x" Number of atoms: 3093 Number of conformers: 1 Conformer: "" Number of residues, atoms: 395, 3093 Classifications: {'peptide': 395} Link IDs: {'PTRANS': 15, 'TRANS': 379} 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: "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 91986 SG CYS I 51 132.365 184.577 122.371 1.00 66.54 S ATOM 92010 SG CYS I 54 135.543 182.635 121.627 1.00 70.57 S ATOM A0KVU SG CYS j 19 167.007 111.069 172.491 1.00 39.97 S ATOM A0KWJ SG CYS j 22 168.177 108.773 169.652 1.00 23.70 S ATOM A0KZB SG CYS j 34 164.687 109.767 169.838 1.00 39.97 S ATOM A0KZT SG CYS j 37 166.120 107.307 172.294 1.00 23.43 S ATOM A0SCY SG CYS p 39 127.196 160.391 191.635 1.00 47.45 S ATOM A0SDL SG CYS p 42 128.830 162.560 193.431 1.00 45.87 S ATOM A0SGM SG CYS p 57 130.006 161.789 190.020 1.00 39.04 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: 56.28, per 1000 atoms: 0.37 Number of scatterers: 153289 At special positions: 0 Unit cell: (272.706, 228.312, 320.271, 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 220 16.00 P 3322 15.00 Mg 2 11.99 O 37960 8.00 N 27986 7.00 C 83795 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=2.03 Simple disulfide: pdb=" SG CYS g 44 " - pdb=" SG CYS g 81 " distance=2.04 Simple disulfide: pdb=" SG CYS g 47 " - pdb=" SG CYS g 81 " distance=2.02 Simple disulfide: pdb=" SG CYS g 47 " - pdb=" SG CYS g 84 " distance=2.04 Simple disulfide: pdb=" SG CYS u 6 " - pdb=" SG CYS u 9 " distance=2.02 Simple disulfide: pdb=" SG CYS u 9 " - pdb=" SG CYS u 32 " distance=2.02 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: 54.33 Conformation dependent library (CDL) restraints added in 11.3 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN I 201 " pdb="ZN ZN I 201 " - pdb=" ND1 HIS I 73 " pdb="ZN ZN I 201 " - pdb=" NE2 HIS I 67 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 51 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 54 " pdb=" ZN j 100 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 22 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 37 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 34 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 19 " pdb=" ZN p 501 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 42 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 57 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 39 " Number of angles added : 8 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 19414 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: 355 helices and 87 sheets defined 44.1% alpha, 12.1% beta 967 base pairs and 1554 stacking pairs defined. Time for finding SS restraints: 78.42 Creating SS restraints... Processing helix chain '4' and resid 21 through 51 removed outlier: 4.364A pdb=" N ARG 4 29 " --> pdb=" O LEU 4 25 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N THR 4 30 " --> pdb=" O ASN 4 26 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N GLY 4 32 " --> pdb=" O TYR 4 28 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ASN 4 47 " --> pdb=" O THR 4 43 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ASP 4 48 " --> pdb=" O SER 4 44 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N TYR 4 50 " --> pdb=" O ILE 4 46 " (cutoff:3.500A) Processing helix chain '4' and resid 60 through 78 removed outlier: 4.564A pdb=" N CYS 4 65 " --> pdb=" O VAL 4 61 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LEU 4 66 " --> pdb=" O PRO 4 62 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU 4 67 " --> pdb=" O GLU 4 63 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N GLN 4 78 " --> pdb=" O THR 4 74 " (cutoff:3.500A) Processing helix chain '4' and resid 110 through 120 removed outlier: 3.886A pdb=" N LYS 4 119 " --> pdb=" O LEU 4 115 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N GLY 4 120 " --> pdb=" O ASN 4 116 " (cutoff:3.500A) Processing helix chain '4' and resid 125 through 131 removed outlier: 3.683A pdb=" N VAL 4 129 " --> pdb=" O PHE 4 125 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N THR 4 130 " --> pdb=" O ALA 4 126 " (cutoff:3.500A) Processing helix chain '4' and resid 179 through 202 removed outlier: 4.220A pdb=" N ALA 4 183 " --> pdb=" O GLY 4 179 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N VAL 4 195 " --> pdb=" O MET 4 191 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N CYS 4 200 " --> pdb=" O ALA 4 196 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU 4 202 " --> pdb=" O LEU 4 198 " (cutoff:3.500A) Processing helix chain '4' and resid 219 through 235 removed outlier: 4.160A pdb=" N VAL 4 227 " --> pdb=" O ILE 4 223 " (cutoff:3.500A) Processing helix chain '4' and resid 270 through 280 removed outlier: 4.934A pdb=" N ASP 4 277 " --> pdb=" O HIS 4 273 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N LEU 4 278 " --> pdb=" O GLN 4 274 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N LEU 4 279 " --> pdb=" O GLU 4 275 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N SER 4 280 " --> pdb=" O ALA 4 276 " (cutoff:3.500A) Processing helix chain '4' and resid 372 through 386 removed outlier: 4.914A pdb=" N THR 4 380 " --> pdb=" O ARG 4 376 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS 4 381 " --> pdb=" O GLN 4 377 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N ASP 4 383 " --> pdb=" O LEU 4 379 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLN 4 385 " --> pdb=" O LYS 4 381 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N GLY 4 386 " --> pdb=" O ILE 4 382 " (cutoff:3.500A) Processing helix chain '4' and resid 391 through 396 removed outlier: 4.155A pdb=" N SER 4 396 " --> pdb=" O LEU 4 392 " (cutoff:3.500A) Processing helix chain '4' and resid 405 through 427 removed outlier: 4.045A pdb=" N LEU 4 409 " --> pdb=" O ASN 4 405 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N GLN 4 410 " --> pdb=" O GLU 4 406 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ASP 4 415 " --> pdb=" O SER 4 411 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N SER 4 418 " --> pdb=" O LYS 4 414 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU 4 421 " --> pdb=" O LYS 4 417 " (cutoff:3.500A) Processing helix chain '4' and resid 444 through 451 removed outlier: 3.958A pdb=" N ILE 4 448 " --> pdb=" O PRO 4 444 " (cutoff:3.500A) Processing helix chain '4' and resid 481 through 492 removed outlier: 4.395A pdb=" N SER 4 487 " --> pdb=" O ILE 4 483 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N THR 4 492 " --> pdb=" O LEU 4 488 " (cutoff:3.500A) Processing helix chain '4' and resid 511 through 516 Processing helix chain '4' and resid 528 through 533 Processing helix chain '4' and resid 547 through 562 removed outlier: 4.479A pdb=" N LYS 4 561 " --> pdb=" O ALA 4 557 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N ASP 4 562 " --> pdb=" O THR 4 558 " (cutoff:3.500A) Processing helix chain '5' and resid 42 through 99 removed outlier: 4.765A pdb=" N LYS 5 47 " --> pdb=" O SER 5 43 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LEU 5 52 " --> pdb=" O LYS 5 48 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N LYS 5 98 " --> pdb=" O ARG 5 94 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N MET 5 99 " --> pdb=" O LEU 5 95 " (cutoff:3.500A) Processing helix chain '5' and resid 100 through 112 Processing helix chain 'A' and resid 5 through 13 removed outlier: 4.238A pdb=" N GLY A 11 " --> pdb=" O ASN A 7 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N ALA A 12 " --> pdb=" O GLN A 8 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLY A 13 " --> pdb=" O ARG A 9 " (cutoff:3.500A) Processing helix chain 'A' and resid 33 through 38 Processing helix chain 'A' and resid 181 through 193 removed outlier: 3.551A pdb=" N ALA A 185 " --> pdb=" O LYS A 181 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N LEU A 191 " --> pdb=" O HIS A 187 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS A 192 " --> pdb=" O LYS A 188 " (cutoff:3.500A) Processing helix chain 'B' and resid 13 through 18 removed outlier: 5.062A pdb=" N LEU B 17 " --> pdb=" O HIS B 13 " (cutoff:3.500A) Proline residue: B 18 - end of helix No H-bonds generated for 'chain 'B' and resid 13 through 18' Processing helix chain 'B' and resid 111 through 120 removed outlier: 3.642A pdb=" N LYS B 115 " --> pdb=" O SER B 111 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N TYR B 119 " --> pdb=" O LYS B 115 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LYS B 120 " --> pdb=" O ARG B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 130 through 139 removed outlier: 4.539A pdb=" N GLN B 139 " --> pdb=" O ALA B 135 " (cutoff:3.500A) Processing helix chain 'B' and resid 142 through 154 Processing helix chain 'B' and resid 165 through 170 removed outlier: 4.446A 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 removed outlier: 3.776A pdb=" N PHE B 199 " --> pdb=" O ALA B 195 " (cutoff:3.500A) Processing helix chain 'B' and resid 204 through 209 removed outlier: 4.302A pdb=" N VAL B 208 " --> pdb=" O ALA B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 233 Processing helix chain 'B' and resid 347 through 352 removed outlier: 3.684A pdb=" N LEU B 351 " --> pdb=" O SER B 347 " (cutoff:3.500A) Processing helix chain 'B' and resid 372 through 381 Processing helix chain 'C' and resid 31 through 46 removed outlier: 4.228A pdb=" N SER C 41 " --> pdb=" O THR C 37 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN C 45 " --> pdb=" O SER C 41 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N LYS C 46 " --> pdb=" O VAL C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 114 through 132 removed outlier: 4.214A pdb=" N ALA C 130 " --> pdb=" O ILE C 126 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N VAL C 131 " --> pdb=" O ALA C 127 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ALA C 132 " --> pdb=" O ALA C 128 " (cutoff:3.500A) Processing helix chain 'C' and resid 133 through 139 removed outlier: 4.095A pdb=" N GLY C 139 " --> pdb=" O VAL C 135 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 159 removed outlier: 4.589A pdb=" N SER C 158 " --> pdb=" O THR C 154 " (cutoff:3.500A) removed outlier: 4.503A 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 184 removed outlier: 3.748A pdb=" N VAL C 181 " --> pdb=" O ASP C 177 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N LEU C 182 " --> pdb=" O LEU C 178 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LYS C 183 " --> pdb=" O LEU C 179 " (cutoff:3.500A) Processing helix chain 'C' and resid 190 through 196 removed outlier: 4.687A pdb=" N TYR C 194 " --> pdb=" O GLY C 190 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ARG C 195 " --> pdb=" O LYS C 191 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASN C 196 " --> pdb=" O GLY C 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 190 through 196' Processing helix chain 'C' and resid 214 through 221 removed outlier: 4.454A pdb=" N ASN C 221 " --> pdb=" O LYS C 217 " (cutoff:3.500A) Processing helix chain 'C' and resid 234 through 240 Proline residue: C 240 - end of helix Processing helix chain 'C' and resid 251 through 262 removed outlier: 4.676A pdb=" N ASP C 259 " --> pdb=" O PHE C 255 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N GLN C 260 " --> pdb=" O THR C 256 " (cutoff:3.500A) Processing helix chain 'C' and resid 285 through 292 removed outlier: 4.435A pdb=" N ILE C 289 " --> pdb=" O ASP C 285 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N SER C 292 " --> pdb=" O ARG C 288 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 299 removed outlier: 3.534A pdb=" N ILE C 299 " --> pdb=" O ILE C 295 " (cutoff:3.500A) Processing helix chain 'C' and resid 320 through 329 removed outlier: 4.484A pdb=" N ASN C 328 " --> pdb=" O LEU C 324 " (cutoff:3.500A) Proline residue: C 329 - end of helix Processing helix chain 'C' and resid 330 through 338 Processing helix chain 'C' and resid 352 through 361 Processing helix chain 'D' and resid 9 through 16 removed outlier: 3.689A pdb=" N SER D 13 " --> pdb=" O SER D 9 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 26 removed outlier: 3.888A pdb=" N GLU D 25 " --> pdb=" O ARG D 21 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N GLY D 26 " --> pdb=" O ARG D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 39 removed outlier: 3.505A pdb=" N ARG D 35 " --> pdb=" O TYR D 31 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N THR D 38 " --> pdb=" O LYS D 34 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N GLN D 39 " --> pdb=" O ARG D 35 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 87 removed outlier: 4.296A pdb=" N TYR D 86 " --> pdb=" O GLU D 82 " (cutoff:3.500A) Processing helix chain 'D' and resid 94 through 114 removed outlier: 3.641A pdb=" N ALA D 106 " --> pdb=" O GLY D 102 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 170 removed outlier: 3.578A pdb=" N GLY D 161 " --> pdb=" O ALA D 157 " (cutoff:3.500A) Processing helix chain 'D' and resid 191 through 201 Processing helix chain 'D' and resid 202 through 215 removed outlier: 4.712A pdb=" N ASP D 214 " --> pdb=" O GLU D 210 " (cutoff:3.500A) Processing helix chain 'D' and resid 216 through 224 removed outlier: 4.867A pdb=" N PHE D 223 " --> pdb=" O PHE D 219 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N LYS D 224 " --> pdb=" O SER D 220 " (cutoff:3.500A) Processing helix chain 'D' and resid 225 through 230 Processing helix chain 'D' and resid 232 through 250 Processing helix chain 'D' and resid 261 through 273 removed outlier: 4.664A pdb=" N TYR D 272 " --> pdb=" O GLU D 268 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N ARG D 273 " --> pdb=" O SER D 269 " (cutoff:3.500A) Processing helix chain 'D' and resid 278 through 292 Processing helix chain 'E' and resid 80 through 85 removed outlier: 4.327A pdb=" N VAL E 84 " --> pdb=" O ASN E 80 " (cutoff:3.500A) removed outlier: 6.553A 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: 3.580A pdb=" N PHE E 106 " --> pdb=" O ASN E 102 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ALA E 107 " --> pdb=" O VAL E 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 102 through 107' Processing helix chain 'E' and resid 131 through 150 removed outlier: 3.901A pdb=" N ALA E 144 " --> pdb=" O VAL E 140 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 162 removed outlier: 5.295A pdb=" N SER E 162 " --> pdb=" O TYR E 158 " (cutoff:3.500A) Processing helix chain 'F' and resid 27 through 73 Processing helix chain 'F' and resid 96 through 107 removed outlier: 3.781A pdb=" N GLN F 104 " --> pdb=" O ARG F 100 " (cutoff:3.500A) Processing helix chain 'F' and resid 120 through 131 removed outlier: 3.508A pdb=" N LEU F 126 " --> pdb=" O ALA F 122 " (cutoff:3.500A) Processing helix chain 'F' and resid 140 through 151 Processing helix chain 'F' and resid 165 through 173 removed outlier: 5.282A pdb=" N ILE F 169 " --> pdb=" O ASP F 165 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASN F 172 " --> pdb=" O ILE F 168 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 191 removed outlier: 3.784A pdb=" N LEU F 184 " --> pdb=" O SER F 180 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N VAL F 191 " --> pdb=" O GLU F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 194 through 203 removed outlier: 5.561A pdb=" N TRP F 203 " --> pdb=" O ASN F 199 " (cutoff:3.500A) Processing helix chain 'F' and resid 235 through 244 Processing helix chain 'G' and resid 53 through 69 Processing helix chain 'G' and resid 72 through 80 removed outlier: 4.352A pdb=" N ALA G 76 " --> pdb=" O PRO G 72 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N PHE G 78 " --> pdb=" O THR G 74 " (cutoff:3.500A) removed outlier: 7.611A pdb=" N GLN G 79 " --> pdb=" O ILE G 75 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N TYR G 80 " --> pdb=" O ALA G 76 " (cutoff:3.500A) Processing helix chain 'G' and resid 83 through 98 removed outlier: 4.154A pdb=" N LYS G 96 " --> pdb=" O LYS G 92 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N TYR G 97 " --> pdb=" O LEU G 93 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ARG G 98 " --> pdb=" O PHE G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 117 Processing helix chain 'G' and resid 135 through 146 removed outlier: 4.167A pdb=" N GLU G 144 " --> pdb=" O VAL G 140 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ASN G 145 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N LYS G 146 " --> pdb=" O LEU G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 159 through 174 removed outlier: 4.738A pdb=" N VAL G 163 " --> pdb=" O PRO G 159 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N PHE G 165 " --> pdb=" O GLU G 161 " (cutoff:3.500A) removed outlier: 6.019A 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: 4.046A pdb=" N LEU G 186 " --> pdb=" O GLY G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 207 through 222 Processing helix chain 'G' and resid 228 through 233 removed outlier: 5.101A pdb=" N HIS G 232 " --> pdb=" O GLU G 228 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N TRP G 233 " --> pdb=" O VAL G 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 228 through 233' Processing helix chain 'G' and resid 239 through 256 Processing helix chain 'H' and resid 61 through 84 removed outlier: 4.356A pdb=" N VAL H 65 " --> pdb=" O GLY H 61 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 150 through 166 removed outlier: 3.636A pdb=" N VAL H 154 " --> pdb=" O SER H 150 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N CYS H 165 " --> pdb=" O LEU H 161 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ARG H 166 " --> pdb=" O GLN H 162 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 176 removed outlier: 4.802A pdb=" N LEU H 176 " --> pdb=" O ILE H 172 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 9 removed outlier: 4.783A pdb=" N VAL I 6 " --> pdb=" O GLY I 2 " (cutoff:3.500A) Processing helix chain 'I' and resid 17 through 27 removed outlier: 3.935A pdb=" N ILE I 21 " --> pdb=" O ASP I 17 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N THR I 27 " --> pdb=" O ASN I 23 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 37 Processing helix chain 'I' and resid 60 through 71 removed outlier: 4.005A pdb=" N LYS I 69 " --> pdb=" O LYS I 65 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLY I 70 " --> pdb=" O THR I 66 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N LYS I 71 " --> pdb=" O HIS I 67 " (cutoff:3.500A) Processing helix chain 'I' and resid 72 through 82 removed outlier: 4.101A pdb=" N ARG I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N GLY I 82 " --> pdb=" O LYS I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 86 through 95 removed outlier: 3.927A pdb=" N SER I 90 " --> pdb=" O THR I 86 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ALA I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N GLY I 95 " --> pdb=" O ASP I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 111 Processing helix chain 'I' and resid 112 through 131 Processing helix chain 'J' and resid 27 through 42 Processing helix chain 'J' and resid 73 through 88 removed outlier: 3.642A pdb=" N GLU J 77 " --> pdb=" O GLY J 73 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LYS J 87 " --> pdb=" O GLY J 83 " (cutoff:3.500A) Processing helix chain 'J' and resid 137 through 142 removed outlier: 3.691A pdb=" N ARG J 141 " --> pdb=" O ARG J 137 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N LYS J 142 " --> pdb=" O VAL J 138 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 137 through 142' Processing helix chain 'J' and resid 155 through 166 removed outlier: 4.238A pdb=" N LYS J 166 " --> pdb=" O TRP J 162 " (cutoff:3.500A) Processing helix chain 'K' and resid 33 through 49 Processing helix chain 'K' and resid 71 through 78 removed outlier: 4.449A pdb=" N LEU K 78 " --> pdb=" O LEU K 74 " (cutoff:3.500A) Processing helix chain 'K' and resid 106 through 117 removed outlier: 3.847A pdb=" N THR K 116 " --> pdb=" O GLU K 112 " (cutoff:3.500A) Processing helix chain 'K' and resid 128 through 135 removed outlier: 3.675A pdb=" N ILE K 132 " --> pdb=" O LYS K 128 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N LYS K 133 " --> pdb=" O ASP K 129 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N LYS K 134 " --> pdb=" O SER K 130 " (cutoff:3.500A) Processing helix chain 'K' and resid 136 through 147 removed outlier: 4.905A pdb=" N LEU K 140 " --> pdb=" O SER K 136 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASP K 145 " --> pdb=" O PHE K 141 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLU K 147 " --> pdb=" O GLN K 143 " (cutoff:3.500A) Processing helix chain 'K' and resid 156 through 163 removed outlier: 3.774A pdb=" N LEU K 160 " --> pdb=" O CYS K 156 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS K 161 " --> pdb=" O GLY K 157 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N VAL K 163 " --> pdb=" O ASP K 159 " (cutoff:3.500A) Processing helix chain 'K' and resid 166 through 178 removed outlier: 4.586A pdb=" N GLN K 176 " --> pdb=" O ALA K 172 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N PHE K 177 " --> pdb=" O PHE K 173 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N SER K 178 " --> pdb=" O ILE K 174 " (cutoff:3.500A) Processing helix chain 'K' and resid 184 through 191 removed outlier: 5.556A pdb=" N THR K 188 " --> pdb=" O ASP K 184 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N SER K 189 " --> pdb=" O SER K 185 " (cutoff:3.500A) Proline residue: K 191 - end of helix Processing helix chain 'K' and resid 195 through 201 removed outlier: 5.073A pdb=" N LYS K 201 " --> pdb=" O LYS K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 218 through 232 removed outlier: 3.929A pdb=" N ASN K 232 " --> pdb=" O LYS K 228 " (cutoff:3.500A) Processing helix chain 'K' and resid 255 through 274 removed outlier: 4.001A pdb=" N ASP K 261 " --> pdb=" O GLU K 257 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N LYS K 272 " --> pdb=" O GLU K 268 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA K 273 " --> pdb=" O GLN K 269 " (cutoff:3.500A) Processing helix chain 'K' and resid 294 through 304 removed outlier: 5.771A pdb=" N LEU K 298 " --> pdb=" O ASN K 294 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N ASP K 299 " --> pdb=" O GLN K 295 " (cutoff:3.500A) removed outlier: 5.524A pdb=" N GLU K 300 " --> pdb=" O ASP K 296 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N LEU K 301 " --> pdb=" O VAL K 297 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N GLU K 302 " --> pdb=" O LEU K 298 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ALA K 303 " --> pdb=" O ASP K 299 " (cutoff:3.500A) Processing helix chain 'L' and resid 17 through 22 removed outlier: 4.915A pdb=" N ARG L 21 " --> pdb=" O HIS L 17 " (cutoff:3.500A) removed outlier: 3.726A 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: 4.011A pdb=" N ALA L 47 " --> pdb=" O ALA L 43 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 84 Processing helix chain 'L' and resid 86 through 94 Processing helix chain 'L' and resid 105 through 123 removed outlier: 3.997A pdb=" N PHE L 109 " --> pdb=" O ASN L 105 " (cutoff:3.500A) Processing helix chain 'L' and resid 140 through 146 removed outlier: 4.017A 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: 6.002A pdb=" N THR L 169 " --> pdb=" O SER L 165 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU L 170 " --> pdb=" O ALA L 166 " (cutoff:3.500A) Processing helix chain 'L' and resid 181 through 194 removed outlier: 5.212A pdb=" N GLU L 194 " --> pdb=" O LYS L 190 " (cutoff:3.500A) Processing helix chain 'M' and resid 59 through 64 removed outlier: 4.110A pdb=" N VAL M 63 " --> pdb=" O ASN M 59 " (cutoff:3.500A) removed outlier: 5.618A 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 Processing helix chain 'M' and resid 90 through 98 removed outlier: 3.773A pdb=" N SER M 97 " --> pdb=" O LYS M 93 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N SER M 98 " --> pdb=" O TRP M 94 " (cutoff:3.500A) Processing helix chain 'M' and resid 99 through 112 removed outlier: 3.714A pdb=" N ALA M 111 " --> pdb=" O GLU M 107 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LEU M 112 " --> pdb=" O ARG M 108 " (cutoff:3.500A) Processing helix chain 'M' and resid 113 through 136 removed outlier: 4.700A pdb=" N ALA M 136 " --> pdb=" O LYS M 132 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 14 removed outlier: 3.614A pdb=" N LYS N 13 " --> pdb=" O GLU N 9 " (cutoff:3.500A) removed outlier: 5.300A pdb=" N LYS N 14 " --> pdb=" O LEU N 10 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 34 removed outlier: 3.592A pdb=" N TRP N 28 " --> pdb=" O ARG N 24 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LYS N 33 " --> pdb=" O GLU N 29 " (cutoff:3.500A) removed outlier: 5.087A 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 74 through 79 removed outlier: 6.002A pdb=" N GLY N 78 " --> pdb=" O PRO N 74 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ALA N 79 " --> pdb=" O VAL N 75 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 74 through 79' Processing helix chain 'N' and resid 97 through 111 removed outlier: 4.230A pdb=" N THR N 101 " --> pdb=" O SER N 97 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ALA N 111 " --> pdb=" O GLY N 107 " (cutoff:3.500A) Processing helix chain 'N' and resid 139 through 146 removed outlier: 4.821A pdb=" N ASP N 145 " --> pdb=" O ALA N 141 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N ALA N 146 " --> pdb=" O ILE N 142 " (cutoff:3.500A) Processing helix chain 'N' and resid 147 through 153 removed outlier: 6.543A pdb=" N ILE N 151 " --> pdb=" O ARG N 147 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N CYS N 152 " --> pdb=" O TYR N 148 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ASP N 153 " --> pdb=" O ASN N 149 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 147 through 153' Processing helix chain 'N' and resid 158 through 163 Processing helix chain 'N' and resid 165 through 173 Processing helix chain 'N' and resid 177 through 182 removed outlier: 4.586A pdb=" N ASN N 181 " --> pdb=" O GLY N 177 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N ASN N 182 " --> pdb=" O HIS N 178 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 177 through 182' Processing helix chain 'N' and resid 186 through 196 removed outlier: 3.566A pdb=" N THR N 196 " --> pdb=" O LYS N 192 " (cutoff:3.500A) Processing helix chain 'O' and resid 15 through 30 removed outlier: 3.605A pdb=" N ASN O 29 " --> pdb=" O LYS O 25 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLY O 30 " --> pdb=" O GLN O 26 " (cutoff:3.500A) Processing helix chain 'O' and resid 46 through 60 removed outlier: 3.618A pdb=" N ASN O 50 " --> pdb=" O GLU O 46 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N LYS O 60 " --> pdb=" O ASP O 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 65 through 70 removed outlier: 4.253A 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: 4.107A pdb=" N MET O 87 " --> pdb=" O ALA O 83 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N VAL O 88 " --> pdb=" O LEU O 84 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N SER O 89 " --> pdb=" O ARG O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 103 removed outlier: 4.502A pdb=" N ARG O 101 " --> pdb=" O ALA O 97 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N LEU O 102 " --> pdb=" O ALA O 98 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N LYS O 103 " --> pdb=" O LEU O 99 " (cutoff:3.500A) Processing helix chain 'O' and resid 110 through 116 removed outlier: 8.078A pdb=" N LYS O 114 " --> pdb=" O PRO O 110 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N LYS O 115 " --> pdb=" O PRO O 111 " (cutoff:3.500A) removed outlier: 5.981A 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 183 removed outlier: 3.808A pdb=" N LYS O 155 " --> pdb=" O ASP O 151 " (cutoff:3.500A) Processing helix chain 'O' and resid 188 through 198 Processing helix chain 'P' and resid 10 through 15 removed outlier: 4.176A pdb=" N SER P 14 " --> pdb=" O ASN P 10 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N ALA P 15 " --> pdb=" O PRO P 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 10 through 15' Processing helix chain 'P' and resid 25 through 37 removed outlier: 3.964A pdb=" N THR P 29 " --> pdb=" O SER P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 54 removed outlier: 3.935A pdb=" N ASP P 53 " --> pdb=" O GLU P 49 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N HIS P 54 " --> pdb=" O GLN P 50 " (cutoff:3.500A) Processing helix chain 'P' and resid 70 through 75 removed outlier: 5.127A pdb=" N LYS P 74 " --> pdb=" O THR P 70 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N GLU P 75 " --> pdb=" O ALA P 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 70 through 75' Processing helix chain 'P' and resid 84 through 106 removed outlier: 3.856A pdb=" N VAL P 88 " --> pdb=" O PRO P 84 " (cutoff:3.500A) Processing helix chain 'P' and resid 108 through 113 removed outlier: 3.773A pdb=" N LEU P 112 " --> pdb=" O ASP P 108 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N TYR P 113 " --> pdb=" O ALA P 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 108 through 113' Processing helix chain 'P' and resid 169 through 184 removed outlier: 5.100A pdb=" N ALA P 184 " --> pdb=" O LYS P 180 " (cutoff:3.500A) Processing helix chain 'Q' and resid 23 through 40 Processing helix chain 'Q' and resid 42 through 54 removed outlier: 3.981A pdb=" N LYS Q 46 " --> pdb=" O ALA Q 42 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N PHE Q 53 " --> pdb=" O LEU Q 49 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU Q 54 " --> pdb=" O LYS Q 50 " (cutoff:3.500A) Processing helix chain 'Q' and resid 55 through 60 Proline residue: Q 60 - end of helix Processing helix chain 'Q' and resid 63 through 73 removed outlier: 3.752A pdb=" N ILE Q 67 " --> pdb=" O SER Q 63 " (cutoff:3.500A) removed outlier: 4.425A 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 'R' and resid 4 through 16 Processing helix chain 'R' and resid 18 through 23 removed outlier: 4.064A pdb=" N VAL R 22 " --> pdb=" O GLY R 18 " (cutoff:3.500A) removed outlier: 6.188A 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: 4.072A pdb=" N ALA R 35 " --> pdb=" O GLU R 31 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N ASN R 36 " --> pdb=" O ILE R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 37 through 48 removed outlier: 3.566A 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: 3.615A pdb=" N ARG R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N LYS R 82 " --> pdb=" O TYR R 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 77 through 82' Processing helix chain 'R' and resid 84 through 113 removed outlier: 3.537A pdb=" N LEU R 89 " --> pdb=" O ARG R 85 " (cutoff:3.500A) Proline residue: R 90 - end of helix removed outlier: 6.335A pdb=" N VAL R 93 " --> pdb=" O LEU R 89 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL R 94 " --> pdb=" O PRO R 90 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLY R 113 " --> pdb=" O TYR R 109 " (cutoff:3.500A) Processing helix chain 'R' and resid 116 through 130 removed outlier: 3.806A pdb=" N TYR R 120 " --> pdb=" O ASP R 116 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LYS R 125 " --> pdb=" O HIS R 121 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ASN R 130 " --> pdb=" O GLU R 126 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 157 Processing helix chain 'S' and resid 33 through 49 Processing helix chain 'S' and resid 98 through 114 Processing helix chain 'S' and resid 117 through 122 removed outlier: 3.847A pdb=" N ILE S 121 " --> pdb=" O ARG S 117 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N HIS S 122 " --> pdb=" O PHE S 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 117 through 122' Processing helix chain 'S' and resid 137 through 145 removed outlier: 5.014A pdb=" N PHE S 143 " --> pdb=" O TYR S 139 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU S 144 " --> pdb=" O VAL S 140 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N THR S 145 " --> pdb=" O LYS S 141 " (cutoff:3.500A) Processing helix chain 'T' and resid 92 through 97 removed outlier: 4.573A pdb=" N ILE T 96 " --> pdb=" O ARG T 92 " (cutoff:3.500A) removed outlier: 6.163A 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 100 through 123 removed outlier: 4.460A pdb=" N GLU T 104 " --> pdb=" O LYS T 100 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N PHE T 105 " --> pdb=" O CYS T 101 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY T 123 " --> pdb=" O ALA T 119 " (cutoff:3.500A) Processing helix chain 'U' and resid 19 through 26 Processing helix chain 'U' and resid 29 through 41 Processing helix chain 'U' and resid 72 through 88 Processing helix chain 'V' and resid 119 through 127 Proline residue: V 127 - end of helix Processing helix chain 'V' and resid 128 through 133 removed outlier: 3.905A pdb=" N ASN V 132 " --> pdb=" O ARG V 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 37 removed outlier: 4.578A pdb=" N THR W 36 " --> pdb=" O GLU W 32 " (cutoff:3.500A) Processing helix chain 'W' and resid 49 through 60 removed outlier: 4.278A pdb=" N SER W 59 " --> pdb=" O GLU W 55 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N TRP W 60 " --> pdb=" O ILE W 56 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 78 Processing helix chain 'W' and resid 88 through 96 removed outlier: 3.885A pdb=" N LEU W 92 " --> pdb=" O ASN W 88 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N LEU W 95 " --> pdb=" O GLN W 91 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N CYS W 96 " --> pdb=" O LEU W 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 110 through 119 Processing helix chain 'W' and resid 150 through 155 removed outlier: 3.807A pdb=" N ASP W 154 " --> pdb=" O PRO W 150 " (cutoff:3.500A) removed outlier: 4.859A 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: 3.949A pdb=" N GLU W 162 " --> pdb=" O ILE W 158 " (cutoff:3.500A) Proline residue: W 163 - end of helix removed outlier: 3.757A pdb=" N LYS W 168 " --> pdb=" O THR W 164 " (cutoff:3.500A) Processing helix chain 'W' and resid 196 through 207 removed outlier: 4.711A pdb=" N LEU W 203 " --> pdb=" O GLN W 199 " (cutoff:3.500A) Processing helix chain 'X' and resid 4 through 16 Processing helix chain 'X' and resid 58 through 64 removed outlier: 4.718A pdb=" N GLU X 64 " --> pdb=" O TYR X 60 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 79 removed outlier: 3.725A pdb=" N GLU X 77 " --> pdb=" O MET X 73 " (cutoff:3.500A) Processing helix chain 'X' and resid 91 through 104 Processing helix chain 'X' and resid 131 through 140 removed outlier: 4.156A pdb=" N ILE X 135 " --> pdb=" O ASP X 131 " (cutoff:3.500A) Processing helix chain 'Y' and resid 11 through 22 removed outlier: 3.592A pdb=" N ALA Y 22 " --> pdb=" O ALA Y 18 " (cutoff:3.500A) Processing helix chain 'Y' and resid 23 through 32 removed outlier: 3.961A pdb=" N VAL Y 29 " --> pdb=" O SER Y 25 " (cutoff:3.500A) removed outlier: 4.531A 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: 4.156A pdb=" N LEU Y 104 " --> pdb=" O HIS Y 100 " (cutoff:3.500A) removed outlier: 5.383A 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 removed outlier: 3.880A pdb=" N GLY Y 123 " --> pdb=" O ILE Y 119 " (cutoff:3.500A) Processing helix chain 'Z' and resid 58 through 67 removed outlier: 5.218A pdb=" N VAL Z 62 " --> pdb=" O GLY Z 58 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ALA Z 63 " --> pdb=" O ALA Z 59 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N LYS Z 67 " --> pdb=" O ALA Z 63 " (cutoff:3.500A) Processing helix chain 'Z' and resid 76 through 81 removed outlier: 4.763A pdb=" N LEU Z 81 " --> pdb=" O TYR Z 77 " (cutoff:3.500A) Processing helix chain 'Z' and resid 97 through 104 removed outlier: 3.961A pdb=" N PHE Z 101 " --> pdb=" O SER Z 97 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N GLU Z 102 " --> pdb=" O THR Z 98 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLN Z 103 " --> pdb=" O GLU Z 99 " (cutoff:3.500A) Proline residue: Z 104 - end of helix No H-bonds generated for 'chain 'Z' and resid 97 through 104' Processing helix chain 'Z' and resid 105 through 125 removed outlier: 4.586A pdb=" N GLU Z 109 " --> pdb=" O SER Z 105 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N VAL Z 113 " --> pdb=" O GLU Z 109 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N ALA Z 124 " --> pdb=" O GLU Z 120 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N GLY Z 125 " --> pdb=" O ARG Z 121 " (cutoff:3.500A) Processing helix chain 'Z' and resid 127 through 133 removed outlier: 3.891A pdb=" N PHE Z 131 " --> pdb=" O ASN Z 127 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N SER Z 132 " --> pdb=" O GLN Z 128 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N LYS Z 133 " --> pdb=" O TRP Z 129 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 127 through 133' Processing helix chain 'a' and resid 75 through 83 removed outlier: 5.001A pdb=" N TRP a 79 " --> pdb=" O LEU a 75 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N THR a 80 " --> pdb=" O ASP a 76 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ILE a 82 " --> pdb=" O LEU a 78 " (cutoff:3.500A) Proline residue: a 83 - end of helix Processing helix chain 'a' and resid 84 through 94 removed outlier: 3.854A pdb=" N ASP a 88 " --> pdb=" O GLU a 84 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N GLN a 89 " --> pdb=" O ASP a 85 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N SER a 93 " --> pdb=" O GLN a 89 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ALA a 94 " --> pdb=" O TYR a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 103 through 108 Processing helix chain 'a' and resid 131 through 142 Processing helix chain 'b' and resid 13 through 29 removed outlier: 4.170A pdb=" N THR b 29 " --> pdb=" O THR b 25 " (cutoff:3.500A) Processing helix chain 'b' and resid 38 through 68 removed outlier: 3.844A pdb=" N ILE b 64 " --> pdb=" O LYS b 60 " (cutoff:3.500A) Processing helix chain 'b' and resid 75 through 86 Processing helix chain 'b' and resid 87 through 119 removed outlier: 3.939A pdb=" N ARG b 114 " --> pdb=" O ARG b 110 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N PHE b 118 " --> pdb=" O ARG b 114 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLY b 119 " --> pdb=" O LEU b 115 " (cutoff:3.500A) Processing helix chain 'b' and resid 121 through 144 removed outlier: 4.286A pdb=" N LEU b 143 " --> pdb=" O ILE b 139 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N ARG b 144 " --> pdb=" O VAL b 140 " (cutoff:3.500A) Processing helix chain 'b' and resid 145 through 161 removed outlier: 3.946A pdb=" N GLN b 152 " --> pdb=" O ALA b 148 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ARG b 159 " --> pdb=" O GLN b 155 " (cutoff:3.500A) Proline residue: b 161 - end of helix Processing helix chain 'b' and resid 179 through 188 Processing helix chain 'b' and resid 233 through 246 removed outlier: 3.819A pdb=" N GLN b 238 " --> pdb=" O ASN b 234 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N SER b 239 " --> pdb=" O ILE b 235 " (cutoff:3.500A) Processing helix chain 'b' and resid 263 through 279 Proline residue: b 276 - end of helix removed outlier: 4.808A pdb=" N ALA b 279 " --> pdb=" O LYS b 275 " (cutoff:3.500A) Processing helix chain 'b' and resid 299 through 312 removed outlier: 3.590A pdb=" N GLU b 311 " --> pdb=" O GLU b 307 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N VAL b 312 " --> pdb=" O SER b 308 " (cutoff:3.500A) Processing helix chain 'b' and resid 324 through 348 removed outlier: 4.008A pdb=" N VAL b 328 " --> pdb=" O LEU b 324 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N MET b 329 " --> pdb=" O GLU b 325 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU b 330 " --> pdb=" O GLU b 326 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA b 341 " --> pdb=" O GLU b 337 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N SER b 342 " --> pdb=" O LYS b 338 " (cutoff:3.500A) Processing helix chain 'b' and resid 350 through 362 removed outlier: 6.813A pdb=" N ILE b 354 " --> pdb=" O SER b 350 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ASN b 355 " --> pdb=" O GLN b 351 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ASN b 356 " --> pdb=" O SER b 352 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ASN b 359 " --> pdb=" O ASN b 355 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N LYS b 360 " --> pdb=" O ASN b 356 " (cutoff:3.500A) Processing helix chain 'b' and resid 379 through 386 removed outlier: 4.104A pdb=" N LYS b 383 " --> pdb=" O PRO b 379 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASN b 384 " --> pdb=" O GLU b 380 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU b 385 " --> pdb=" O SER b 381 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N LYS b 386 " --> pdb=" O VAL b 382 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 379 through 386' Processing helix chain 'b' and resid 398 through 407 removed outlier: 4.464A pdb=" N ILE b 402 " --> pdb=" O LEU b 398 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N GLY b 407 " --> pdb=" O GLU b 403 " (cutoff:3.500A) Processing helix chain 'b' and resid 424 through 431 removed outlier: 3.908A pdb=" N LYS b 428 " --> pdb=" O ASP b 424 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASN b 429 " --> pdb=" O ASP b 425 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ASP b 430 " --> pdb=" O GLU b 426 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N ILE b 431 " --> pdb=" O TRP b 427 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 424 through 431' Processing helix chain 'b' and resid 440 through 446 removed outlier: 4.070A pdb=" N PHE b 444 " --> pdb=" O ASN b 440 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N ASP b 446 " --> pdb=" O TYR b 442 " (cutoff:3.500A) Processing helix chain 'b' and resid 448 through 467 removed outlier: 3.858A pdb=" N GLU b 466 " --> pdb=" O LYS b 462 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLY b 467 " --> pdb=" O LEU b 463 " (cutoff:3.500A) Processing helix chain 'b' and resid 484 through 511 removed outlier: 4.612A pdb=" N ASP b 488 " --> pdb=" O SER b 484 " (cutoff:3.500A) Processing helix chain 'b' and resid 520 through 525 removed outlier: 4.527A pdb=" N LEU b 524 " --> pdb=" O PRO b 520 " (cutoff:3.500A) removed outlier: 5.954A 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: 6.461A pdb=" N MET b 531 " --> pdb=" O SER b 527 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N GLU b 532 " --> pdb=" O PHE b 528 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N GLU b 533 " --> pdb=" O GLY b 529 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N HIS b 534 " --> pdb=" O LYS b 530 " (cutoff:3.500A) Processing helix chain 'b' and resid 543 through 557 removed outlier: 4.604A pdb=" N LYS b 548 " --> pdb=" O ALA b 544 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ARG b 557 " --> pdb=" O ALA b 553 " (cutoff:3.500A) Processing helix chain 'b' and resid 561 through 568 removed outlier: 4.017A pdb=" N VAL b 565 " --> pdb=" O ARG b 561 " (cutoff:3.500A) Processing helix chain 'b' and resid 595 through 617 removed outlier: 4.093A pdb=" N ARG b 611 " --> pdb=" O LYS b 607 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N GLU b 612 " --> pdb=" O MET b 608 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N ARG b 613 " --> pdb=" O GLU b 609 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ARG b 615 " --> pdb=" O ARG b 611 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N HIS b 616 " --> pdb=" O GLU b 612 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA b 617 " --> pdb=" O ARG b 613 " (cutoff:3.500A) Processing helix chain 'b' and resid 631 through 636 removed outlier: 4.112A pdb=" N PHE b 635 " --> pdb=" O SER b 631 " (cutoff:3.500A) removed outlier: 3.946A 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 'c' and resid 9 through 21 removed outlier: 4.081A pdb=" N LEU c 16 " --> pdb=" O GLN c 12 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N VAL c 17 " --> pdb=" O LYS c 13 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ILE c 18 " --> pdb=" O LEU c 14 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N LYS c 19 " --> pdb=" O ALA c 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 26 through 37 removed outlier: 5.282A pdb=" N THR c 30 " --> pdb=" O GLY c 26 " (cutoff:3.500A) Processing helix chain 'c' and resid 49 through 64 Processing helix chain 'c' and resid 73 through 82 Processing helix chain 'd' and resid 15 through 21 removed outlier: 3.965A pdb=" N ARG d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) Processing helix chain 'd' and resid 24 through 45 removed outlier: 3.801A pdb=" N ARG d 28 " --> pdb=" O SER d 24 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N ALA d 29 " --> pdb=" O PHE d 25 " (cutoff:3.500A) Proline residue: d 30 - end of helix removed outlier: 3.688A pdb=" N GLY d 45 " --> pdb=" O LYS d 41 " (cutoff:3.500A) Processing helix chain 'd' and resid 52 through 61 Processing helix chain 'e' and resid 21 through 26 removed outlier: 3.612A pdb=" N TYR e 25 " --> pdb=" O HIS e 21 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N HIS e 26 " --> pdb=" O SER e 22 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 21 through 26' Processing helix chain 'e' and resid 40 through 45 Processing helix chain 'e' and resid 78 through 87 removed outlier: 3.854A pdb=" N THR e 84 " --> pdb=" O LYS e 80 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N LEU e 85 " --> pdb=" O ASP e 81 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N THR e 86 " --> pdb=" O LEU e 82 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N MET e 87 " --> pdb=" O GLU e 83 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 116 removed outlier: 4.369A pdb=" N VAL e 107 " --> pdb=" O LYS e 103 " (cutoff:3.500A) Processing helix chain 'f' and resid 37 through 45 removed outlier: 4.047A pdb=" N GLN f 42 " --> pdb=" O PRO f 38 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N PHE f 43 " --> pdb=" O GLN f 39 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N TYR f 44 " --> pdb=" O ASP f 40 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU f 45 " --> pdb=" O ALA f 41 " (cutoff:3.500A) Processing helix chain 'g' and resid 58 through 66 removed outlier: 4.240A pdb=" N TYR g 62 " --> pdb=" O ARG g 58 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ALA g 63 " --> pdb=" O PRO g 59 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N THR g 64 " --> pdb=" O ARG g 60 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N SER g 66 " --> pdb=" O TYR g 62 " (cutoff:3.500A) Processing helix chain 'g' and resid 67 through 72 removed outlier: 3.694A pdb=" N THR g 71 " --> pdb=" O LYS g 67 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N VAL g 72 " --> pdb=" O THR g 68 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 67 through 72' Processing helix chain 'g' and resid 81 through 113 removed outlier: 5.815A pdb=" N VAL g 85 " --> pdb=" O CYS g 81 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE g 100 " --> pdb=" O GLU g 96 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL g 101 " --> pdb=" O GLU g 97 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N GLU g 110 " --> pdb=" O LYS g 106 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS g 113 " --> pdb=" O THR g 109 " (cutoff:3.500A) Processing helix chain 'h' and resid 5 through 12 removed outlier: 5.245A pdb=" N THR h 11 " --> pdb=" O TYR h 7 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LYS h 12 " --> pdb=" O GLU h 8 " (cutoff:3.500A) Processing helix chain 'h' and resid 13 through 36 removed outlier: 4.378A pdb=" N LEU h 36 " --> pdb=" O LYS h 32 " (cutoff:3.500A) Processing helix chain 'h' and resid 41 through 71 removed outlier: 4.779A pdb=" N LYS h 45 " --> pdb=" O LEU h 41 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N THR h 46 " --> pdb=" O PRO h 42 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL h 47 " --> pdb=" O LYS h 43 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ARG h 48 " --> pdb=" O ILE h 44 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA h 65 " --> pdb=" O GLN h 61 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 82 removed outlier: 5.815A pdb=" N ALA h 82 " --> pdb=" O LYS h 78 " (cutoff:3.500A) Processing helix chain 'h' and resid 85 through 92 removed outlier: 3.811A pdb=" N ALA h 91 " --> pdb=" O ALA h 87 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N LEU h 92 " --> pdb=" O LEU h 88 " (cutoff:3.500A) Processing helix chain 'h' and resid 93 through 99 Processing helix chain 'h' and resid 101 through 112 Proline residue: h 112 - end of helix Processing helix chain 'i' and resid 34 through 49 Processing helix chain 'i' and resid 51 through 64 removed outlier: 3.992A pdb=" N ARG i 62 " --> pdb=" O ILE i 58 " (cutoff:3.500A) Processing helix chain 'i' and resid 65 through 78 removed outlier: 4.820A pdb=" N ALA i 69 " --> pdb=" O GLY i 65 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLY i 78 " --> pdb=" O LYS i 74 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 99 Processing helix chain 'i' and resid 25 through 30 removed outlier: 5.312A pdb=" N TYR i 28 " --> pdb=" O LYS i 25 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LYS i 29 " --> pdb=" O ILE i 26 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N LYS i 30 " --> pdb=" O SER i 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 25 through 30' Processing helix chain 'j' and resid 4 through 11 removed outlier: 3.627A pdb=" N GLY j 9 " --> pdb=" O THR j 5 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LYS j 10 " --> pdb=" O PRO j 6 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ARG j 11 " --> pdb=" O SER j 7 " (cutoff:3.500A) Processing helix chain 'j' and resid 50 through 58 removed outlier: 3.663A pdb=" N ARG j 56 " --> pdb=" O LYS j 52 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N HIS j 57 " --> pdb=" O ALA j 53 " (cutoff:3.500A) Processing helix chain 'j' and resid 66 through 77 removed outlier: 4.091A pdb=" N VAL j 70 " --> pdb=" O TYR j 66 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N SER j 71 " --> pdb=" O LEU j 67 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ARG j 72 " --> pdb=" O LYS j 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 7 through 17 removed outlier: 3.619A pdb=" N ARG k 16 " --> pdb=" O LEU k 12 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ARG k 17 " --> pdb=" O GLU k 13 " (cutoff:3.500A) Processing helix chain 'k' and resid 58 through 69 removed outlier: 3.754A pdb=" N SER k 68 " --> pdb=" O LYS k 64 " (cutoff:3.500A) Processing helix chain 'l' and resid 6 through 20 Processing helix chain 'l' and resid 24 through 31 removed outlier: 4.290A pdb=" N ARG l 28 " --> pdb=" O PRO l 24 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU l 29 " --> pdb=" O GLN l 25 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ARG l 30 " --> pdb=" O TRP l 26 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N THR l 31 " --> pdb=" O ILE l 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 24 through 31' Processing helix chain 'm' and resid 33 through 44 removed outlier: 5.088A pdb=" N MET m 41 " --> pdb=" O LYS m 37 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N TYR m 42 " --> pdb=" O PHE m 38 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N THR m 43 " --> pdb=" O LEU m 39 " (cutoff:3.500A) Processing helix chain 'm' and resid 74 through 79 removed outlier: 6.037A pdb=" N PHE m 78 " --> pdb=" O ASP m 74 " (cutoff:3.500A) Processing helix chain 'm' and resid 85 through 99 removed outlier: 4.256A pdb=" N SER m 94 " --> pdb=" O GLN m 90 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N ALA m 95 " --> pdb=" O HIS m 91 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N LEU m 96 " --> pdb=" O PHE m 92 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N GLY m 97 " --> pdb=" O ARG m 93 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N GLU m 98 " --> pdb=" O SER m 94 " (cutoff:3.500A) Processing helix chain 'm' and resid 136 through 141 removed outlier: 5.887A pdb=" N ALA m 140 " --> pdb=" O SER m 136 " (cutoff:3.500A) Processing helix chain 'm' and resid 156 through 182 Processing helix chain 'm' and resid 185 through 193 removed outlier: 4.200A pdb=" N ASP m 189 " --> pdb=" O GLY m 185 " (cutoff:3.500A) Processing helix chain 'm' and resid 200 through 205 removed outlier: 4.604A pdb=" N SER m 204 " --> pdb=" O GLU m 200 " (cutoff:3.500A) removed outlier: 5.229A 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: 3.810A pdb=" N GLU m 214 " --> pdb=" O ARG m 210 " (cutoff:3.500A) Processing helix chain 'm' and resid 233 through 239 removed outlier: 4.823A pdb=" N CYS m 239 " --> pdb=" O LEU m 235 " (cutoff:3.500A) Processing helix chain 'm' and resid 240 through 250 removed outlier: 6.182A pdb=" N GLU m 244 " --> pdb=" O LYS m 240 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N TYR m 245 " --> pdb=" O SER m 241 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS m 248 " --> pdb=" O GLU m 244 " (cutoff:3.500A) Processing helix chain 'm' and resid 261 through 266 removed outlier: 4.434A 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 278 removed outlier: 4.412A pdb=" N VAL m 274 " --> pdb=" O ALA m 270 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N HIS m 276 " --> pdb=" O ALA m 272 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N LEU m 277 " --> pdb=" O TRP m 273 " (cutoff:3.500A) Processing helix chain 'm' and resid 295 through 311 removed outlier: 4.295A pdb=" N LEU m 299 " --> pdb=" O GLY m 295 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N GLN m 301 " --> pdb=" O GLY m 297 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LEU m 302 " --> pdb=" O SER m 298 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG m 304 " --> pdb=" O ILE m 300 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N HIS m 310 " --> pdb=" O PHE m 306 " (cutoff:3.500A) removed outlier: 4.566A 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: 5.488A pdb=" N ILE m 382 " --> pdb=" O SER m 378 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N GLY m 386 " --> pdb=" O ILE m 382 " (cutoff:3.500A) Processing helix chain 'm' and resid 395 through 407 removed outlier: 4.690A pdb=" N TYR m 399 " --> pdb=" O HIS m 395 " (cutoff:3.500A) removed outlier: 4.135A 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: 4.038A pdb=" N LEU m 412 " --> pdb=" O GLN m 408 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N TYR m 416 " --> pdb=" O LEU m 412 " (cutoff:3.500A) removed outlier: 4.500A 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 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 Processing helix chain 'n' and resid 48 through 54 removed outlier: 4.364A pdb=" N LYS n 54 " --> pdb=" O LYS n 50 " (cutoff:3.500A) Processing helix chain 'n' and resid 64 through 74 removed outlier: 4.097A pdb=" N HIS n 73 " --> pdb=" O GLN n 69 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N GLU n 74 " --> pdb=" O TYR n 70 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 97 removed outlier: 4.258A pdb=" N GLY n 97 " --> pdb=" O ALA n 93 " (cutoff:3.500A) Processing helix chain 'n' and resid 98 through 109 removed outlier: 3.659A pdb=" N ALA n 102 " --> pdb=" O GLU n 98 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU n 107 " --> pdb=" O LYS n 103 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ARG n 109 " --> pdb=" O LEU n 105 " (cutoff:3.500A) Processing helix chain 'n' and resid 114 through 122 Processing helix chain 'n' and resid 124 through 146 removed outlier: 3.565A pdb=" N ASP n 131 " --> pdb=" O ASP n 127 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N ASP n 133 " --> pdb=" O ILE n 129 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ASP n 134 " --> pdb=" O ARG n 130 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ALA n 135 " --> pdb=" O ASP n 131 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ASN n 144 " --> pdb=" O PHE n 140 " (cutoff:3.500A) removed outlier: 3.657A 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: 4.269A pdb=" N ILE n 156 " --> pdb=" O SER n 152 " (cutoff:3.500A) Processing helix chain 'n' and resid 214 through 241 removed outlier: 4.037A pdb=" N MET n 218 " --> pdb=" O ASP n 214 " (cutoff:3.500A) Processing helix chain 'n' and resid 249 through 256 removed outlier: 4.714A pdb=" N ILE n 255 " --> pdb=" O LYS n 251 " (cutoff:3.500A) Processing helix chain 'n' and resid 372 through 384 removed outlier: 4.421A pdb=" N LEU n 376 " --> pdb=" O PRO n 372 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU n 377 " --> pdb=" O ILE n 373 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N PHE n 378 " --> pdb=" O ASP n 374 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LEU n 379 " --> pdb=" O ILE n 375 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY n 384 " --> pdb=" O ILE n 380 " (cutoff:3.500A) Processing helix chain 'n' and resid 390 through 396 removed outlier: 4.184A pdb=" N ASP n 394 " --> pdb=" O GLU n 390 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLN n 395 " --> pdb=" O ALA n 391 " (cutoff:3.500A) Processing helix chain 'n' and resid 428 through 439 removed outlier: 3.828A pdb=" N ILE n 432 " --> pdb=" O GLN n 428 " (cutoff:3.500A) Processing helix chain 'o' and resid 103 through 116 removed outlier: 5.328A pdb=" N GLN o 113 " --> pdb=" O LYS o 109 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N PHE o 114 " --> pdb=" O TYR o 110 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLY o 115 " --> pdb=" O PHE o 111 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ASP o 116 " --> pdb=" O ALA o 112 " (cutoff:3.500A) Processing helix chain 'o' and resid 141 through 153 Processing helix chain 'o' and resid 192 through 215 removed outlier: 4.716A pdb=" N GLY o 215 " --> pdb=" O LEU o 211 " (cutoff:3.500A) Processing helix chain 'p' and resid 19 through 34 removed outlier: 4.182A pdb=" N GLN p 32 " --> pdb=" O LYS p 28 " (cutoff:3.500A) Processing helix chain 'p' and resid 73 through 92 removed outlier: 3.692A pdb=" N ALA p 92 " --> pdb=" O GLU p 88 " (cutoff:3.500A) Processing helix chain 'q' and resid 204 through 209 Processing helix chain 'q' and resid 232 through 269 removed outlier: 3.964A pdb=" N LYS q 243 " --> pdb=" O ASN q 239 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ARG q 248 " --> pdb=" O GLU q 244 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU q 267 " --> pdb=" O ARG q 263 " (cutoff:3.500A) Processing helix chain 'q' and resid 405 through 410 removed outlier: 4.091A pdb=" N LEU q 409 " --> pdb=" O SER q 405 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N LYS q 410 " --> pdb=" O LEU q 406 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 405 through 410' Processing helix chain 'q' and resid 414 through 427 removed outlier: 3.798A pdb=" N GLY q 427 " --> pdb=" O LEU q 423 " (cutoff:3.500A) Processing helix chain 'q' and resid 448 through 454 removed outlier: 4.329A pdb=" N ASP q 453 " --> pdb=" O TRP q 449 " (cutoff:3.500A) removed outlier: 3.863A 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 21 through 35 removed outlier: 3.728A pdb=" N LYS r 26 " --> pdb=" O GLU r 22 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N SER r 32 " --> pdb=" O GLU r 28 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N HIS r 33 " --> pdb=" O ALA r 29 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 74 removed outlier: 5.981A pdb=" N LYS r 48 " --> pdb=" O GLY r 44 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LYS r 74 " --> pdb=" O GLN r 70 " (cutoff:3.500A) Processing helix chain 'r' and resid 129 through 134 removed outlier: 4.789A pdb=" N MET r 133 " --> pdb=" O SER r 129 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N PHE r 134 " --> pdb=" O GLU r 130 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 129 through 134' Processing helix chain 'r' and resid 206 through 213 removed outlier: 3.841A pdb=" N THR r 210 " --> pdb=" O SER r 206 " (cutoff:3.500A) Processing helix chain 'r' and resid 248 through 253 removed outlier: 3.973A pdb=" N ASP r 252 " --> pdb=" O GLU r 248 " (cutoff:3.500A) removed outlier: 4.522A 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 Processing helix chain 's' and resid 56 through 77 removed outlier: 3.869A pdb=" N ILE s 60 " --> pdb=" O TYR s 56 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N LEU s 61 " --> pdb=" O LYS s 57 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU s 62 " --> pdb=" O ALA s 58 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS s 70 " --> pdb=" O ALA s 66 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N GLU s 73 " --> pdb=" O MET s 69 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ARG s 75 " --> pdb=" O ASP s 71 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N GLU s 76 " --> pdb=" O LEU s 72 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU s 77 " --> pdb=" O GLU s 73 " (cutoff:3.500A) Processing helix chain 't' and resid 15 through 52 removed outlier: 3.856A pdb=" N LEU t 19 " --> pdb=" O ASN t 15 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LYS t 22 " --> pdb=" O ILE t 18 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ARG t 23 " --> pdb=" O LEU t 19 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE t 31 " --> pdb=" O ASP t 27 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS t 38 " --> pdb=" O GLN t 34 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LYS t 39 " --> pdb=" O GLU t 35 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER t 50 " --> pdb=" O LYS t 46 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ASN t 51 " --> pdb=" O LYS t 47 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LYS t 52 " --> pdb=" O LYS t 48 " (cutoff:3.500A) Processing helix chain 't' and resid 57 through 88 removed outlier: 4.266A pdb=" N ILE t 61 " --> pdb=" O ARG t 57 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N THR t 65 " --> pdb=" O ILE t 61 " (cutoff:3.500A) Processing helix chain 't' and resid 156 through 167 removed outlier: 4.261A 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 Processing helix chain 't' and resid 200 through 211 Processing helix chain 't' and resid 231 through 239 removed outlier: 4.880A pdb=" N VAL t 235 " --> pdb=" O ASP t 231 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU t 236 " --> pdb=" O ASN t 232 " (cutoff:3.500A) Processing helix chain 't' and resid 246 through 257 removed outlier: 4.166A pdb=" N ILE t 250 " --> pdb=" O CYS t 246 " (cutoff:3.500A) Processing helix chain 't' and resid 261 through 269 removed outlier: 3.595A pdb=" N ASN t 265 " --> pdb=" O PHE t 261 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLN t 269 " --> pdb=" O ASN t 265 " (cutoff:3.500A) Processing helix chain 't' and resid 281 through 300 removed outlier: 4.186A pdb=" N ARG t 285 " --> pdb=" O GLY t 281 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N GLN t 300 " --> pdb=" O SER t 296 " (cutoff:3.500A) Processing helix chain 't' and resid 313 through 322 removed outlier: 3.696A 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: 6.433A pdb=" N LYS u 50 " --> pdb=" O PRO u 46 " (cutoff:3.500A) Processing helix chain 'u' and resid 52 through 59 removed outlier: 3.834A pdb=" N ALA u 58 " --> pdb=" O ALA u 54 " (cutoff:3.500A) Processing helix chain 'u' and resid 66 through 71 removed outlier: 3.991A pdb=" N THR u 70 " --> pdb=" O ASP u 66 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N PHE u 71 " --> pdb=" O SER u 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 66 through 71' Processing helix chain 'u' and resid 82 through 131 removed outlier: 3.822A pdb=" N ALA u 94 " --> pdb=" O LEU u 90 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N GLY u 114 " --> pdb=" O ASN u 110 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N ASN u 115 " --> pdb=" O ARG u 111 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N LYS u 116 " --> pdb=" O MET u 112 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N GLU u 117 " --> pdb=" O ARG u 113 " (cutoff:3.500A) Proline residue: u 131 - end of helix Processing helix chain 'u' and resid 132 through 150 removed outlier: 4.385A pdb=" N ILE u 136 " --> pdb=" O GLU u 132 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG u 137 " --> pdb=" O LEU u 133 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N GLU u 150 " --> pdb=" O ALA u 146 " (cutoff:3.500A) Processing helix chain 'v' and resid 9 through 21 removed outlier: 5.550A pdb=" N LYS v 13 " --> pdb=" O ASN v 9 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU v 16 " --> pdb=" O ALA v 12 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N ALA v 21 " --> pdb=" O VAL v 17 " (cutoff:3.500A) Processing helix chain 'v' and resid 39 through 51 Processing helix chain 'v' and resid 73 through 83 Processing helix chain 'v' and resid 124 through 129 removed outlier: 4.313A pdb=" N PHE v 128 " --> pdb=" O LEU v 124 " (cutoff:3.500A) removed outlier: 5.029A 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: 4.374A pdb=" N ASP v 149 " --> pdb=" O GLY v 145 " (cutoff:3.500A) Processing helix chain 'v' and resid 152 through 166 removed outlier: 4.053A pdb=" N ARG v 166 " --> pdb=" O LEU v 162 " (cutoff:3.500A) Processing helix chain 'v' and resid 174 through 179 removed outlier: 3.929A pdb=" N LEU v 178 " --> pdb=" O ASP v 174 " (cutoff:3.500A) removed outlier: 4.808A 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 249 removed outlier: 3.865A pdb=" N VAL v 245 " --> pdb=" O SER v 241 " (cutoff:3.500A) Processing helix chain 'w' and resid 35 through 40 removed outlier: 4.709A pdb=" N LEU w 39 " --> pdb=" O ASP w 35 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ASP w 40 " --> pdb=" O LYS w 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 35 through 40' Processing helix chain 'w' and resid 45 through 66 removed outlier: 4.504A pdb=" N LEU w 66 " --> pdb=" O ILE w 62 " (cutoff:3.500A) Processing helix chain 'w' and resid 112 through 121 removed outlier: 6.397A pdb=" N LYS w 116 " --> pdb=" O THR w 112 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N PHE w 117 " --> pdb=" O LYS w 113 " (cutoff:3.500A) Processing helix chain 'w' and resid 152 through 157 removed outlier: 5.679A pdb=" N ASP w 156 " --> pdb=" O LYS w 152 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N GLN w 157 " --> pdb=" O LYS w 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 152 through 157' Processing helix chain 'w' and resid 175 through 201 removed outlier: 3.603A pdb=" N LEU w 179 " --> pdb=" O ASP w 175 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASN w 198 " --> pdb=" O GLN w 194 " (cutoff:3.500A) Processing helix chain 'x' and resid 331 through 337 Processing helix chain 'x' and resid 348 through 365 removed outlier: 3.733A pdb=" N LYS x 365 " --> pdb=" O GLU x 361 " (cutoff:3.500A) Processing helix chain 'y' and resid 12 through 17 removed outlier: 3.768A pdb=" N PHE y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) Processing helix chain 'y' and resid 32 through 42 removed outlier: 3.657A pdb=" N SER y 36 " --> pdb=" O GLU y 32 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU y 41 " --> pdb=" O ALA y 37 " (cutoff:3.500A) Processing helix chain 'y' and resid 58 through 63 removed outlier: 4.393A pdb=" N MET y 62 " --> pdb=" O ILE y 58 " (cutoff:3.500A) Processing helix chain 'y' and resid 77 through 89 Proline residue: y 89 - end of helix Processing helix chain 'y' and resid 103 through 108 removed outlier: 3.503A pdb=" N VAL y 107 " --> pdb=" O ALA y 103 " (cutoff:3.500A) Processing helix chain 'y' and resid 122 through 133 removed outlier: 4.313A pdb=" N SER y 130 " --> pdb=" O GLU y 126 " (cutoff:3.500A) Processing helix chain 'y' and resid 147 through 152 removed outlier: 4.035A pdb=" N TYR y 151 " --> pdb=" O LEU y 147 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N CYS y 152 " --> pdb=" O VAL y 148 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 147 through 152' Processing helix chain 'y' and resid 166 through 178 Processing helix chain 'y' and resid 192 through 198 removed outlier: 4.178A pdb=" N GLY y 196 " --> pdb=" O VAL y 192 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N MET y 197 " --> pdb=" O VAL y 193 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N VAL y 198 " --> pdb=" O GLY y 194 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 192 through 198' Processing helix chain 'y' and resid 211 through 223 Processing helix chain 'y' and resid 230 through 238 removed outlier: 4.604A pdb=" N GLY y 234 " --> pdb=" O GLU y 230 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ARG y 237 " --> pdb=" O SER y 233 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N ASP y 238 " --> pdb=" O GLY y 234 " (cutoff:3.500A) Processing helix chain 'y' and resid 239 through 244 removed outlier: 4.176A pdb=" N TYR y 244 " --> pdb=" O LEU y 240 " (cutoff:3.500A) Processing helix chain 'z' and resid 7 through 56 removed outlier: 3.998A pdb=" N GLY z 20 " --> pdb=" O VAL z 16 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N VAL z 21 " --> pdb=" O LYS z 17 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N PHE z 22 " --> pdb=" O ARG z 18 " (cutoff:3.500A) removed outlier: 5.699A pdb=" N GLN z 23 " --> pdb=" O ARG z 19 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS z 51 " --> pdb=" O GLU z 47 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU z 54 " --> pdb=" O LYS z 50 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain '4' and resid 93 through 97 removed outlier: 13.692A pdb=" N THR 4 151 " --> pdb=" O VAL 4 508 " (cutoff:3.500A) removed outlier: 9.655A pdb=" N VAL 4 508 " --> pdb=" O THR 4 151 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N GLU 4 153 " --> pdb=" O THR 4 506 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N THR 4 506 " --> pdb=" O GLU 4 153 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N ARG 4 502 " --> pdb=" O THR 4 157 " (cutoff:3.500A) removed outlier: 8.662A pdb=" N VAL 4 159 " --> pdb=" O VAL 4 500 " (cutoff:3.500A) removed outlier: 12.968A pdb=" N VAL 4 500 " --> pdb=" O VAL 4 159 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N LYS 4 322 " --> pdb=" O VAL 4 239 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain '4' and resid 335 through 340 removed outlier: 5.292A pdb=" N ILE 4 437 " --> pdb=" O VAL 4 340 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain '4' and resid 242 through 247 removed outlier: 4.498A pdb=" N VAL 4 316 " --> pdb=" O ILE 4 247 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain '4' and resid 506 through 510 removed outlier: 4.637A pdb=" N THR 4 506 " --> pdb=" O LEU 4 525 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N CYS 4 510 " --> pdb=" O GLU 4 521 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 47 through 50 removed outlier: 3.836A pdb=" N GLN A 47 " --> pdb=" O LYS A 60 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL A 49 " --> pdb=" O LEU A 58 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N LYS A 60 " --> pdb=" O LYS A 46 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLN A 86 " --> pdb=" O VAL A 45 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A' and resid 146 through 150 removed outlier: 3.823A pdb=" N ALA A 154 " --> pdb=" O LEU A 150 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'A' and resid 58 through 64 Processing sheet with id= 8, first strand: chain 'B' and resid 45 through 51 removed outlier: 4.029A pdb=" N ARG B 334 " --> pdb=" O LYS B 50 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLU B 213 " --> pdb=" O ILE B 282 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 53 through 59 Processing sheet with id= 10, first strand: chain 'B' and resid 84 through 87 removed outlier: 6.564A pdb=" N LEU B 161 " --> pdb=" O VAL B 87 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'B' and resid 88 through 91 removed outlier: 3.649A pdb=" N GLY B 91 " --> pdb=" O THR B 103 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N THR B 103 " --> pdb=" O GLY B 91 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 159 through 164 removed outlier: 5.203A pdb=" N HIS B 177 " --> pdb=" O THR B 164 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'C' and resid 76 through 79 removed outlier: 4.123A pdb=" N GLN C 87 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N GLY C 79 " --> pdb=" O SER C 85 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N SER C 85 " --> pdb=" O GLY C 79 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'C' and resid 185 through 188 removed outlier: 7.682A pdb=" N ARG C 198 " --> pdb=" O ARG C 188 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N GLY C 224 " --> pdb=" O ARG C 203 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'C' and resid 205 through 208 Processing sheet with id= 16, first strand: chain 'D' and resid 51 through 54 removed outlier: 3.710A pdb=" N ILE D 61 " --> pdb=" O ARG D 54 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N ILE D 64 " --> pdb=" O LEU D 75 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'D' and resid 61 through 64 removed outlier: 4.275A pdb=" N CYS D 62 " --> pdb=" O ALA D 78 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 37 through 42 removed outlier: 3.860A pdb=" N THR E 38 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LYS E 50 " --> pdb=" O LEU E 42 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 63 through 66 Processing sheet with id= 20, first strand: chain 'F' and resid 133 through 138 removed outlier: 7.861A pdb=" N TYR F 133 " --> pdb=" O ILE F 89 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N VAL F 87 " --> pdb=" O ALA F 135 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N LYS F 82 " --> pdb=" O VAL F 119 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N SER F 113 " --> pdb=" O ARG F 88 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ASN F 112 " --> pdb=" O LEU F 207 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'G' and resid 176 through 180 removed outlier: 3.722A pdb=" N VAL G 151 " --> pdb=" O PRO G 176 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU G 150 " --> pdb=" O LEU G 200 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'H' and resid 5 through 12 removed outlier: 3.746A pdb=" N VAL H 12 " --> pdb=" O GLN H 51 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N GLN H 51 " --> pdb=" O VAL H 12 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N LEU H 52 " --> pdb=" O VAL H 48 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'H' and resid 16 through 20 removed outlier: 6.281A pdb=" N ARG H 23 " --> pdb=" O LEU H 38 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU H 38 " --> pdb=" O ARG H 23 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'H' and resid 100 through 104 removed outlier: 6.043A pdb=" N LYS H 110 " --> pdb=" O VAL H 128 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'H' and resid 132 through 137 removed outlier: 5.316A pdb=" N GLU H 143 " --> pdb=" O SER H 137 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N ASP H 142 " --> pdb=" O TYR H 92 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N LYS H 89 " --> pdb=" O SER H 182 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'H' and resid 86 through 89 Processing sheet with id= 27, first strand: chain 'J' and resid 12 through 15 removed outlier: 6.587A pdb=" N VAL J 130 " --> pdb=" O GLU J 15 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ASP J 126 " --> pdb=" O ASN J 20 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LYS J 16 " --> pdb=" O VAL J 130 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL J 69 " --> pdb=" O LEU J 19 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'J' and resid 89 through 92 removed outlier: 3.534A pdb=" N LEU J 172 " --> pdb=" O LEU J 91 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'J' and resid 101 through 107 removed outlier: 4.349A pdb=" N PHE J 102 " --> pdb=" O VAL J 129 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'K' and resid 97 through 101 removed outlier: 4.024A pdb=" N LYS K 98 " --> pdb=" O VAL K 236 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N VAL K 236 " --> pdb=" O LYS K 98 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'K' and resid 123 through 127 Processing sheet with id= 32, first strand: chain 'K' and resid 242 through 247 removed outlier: 4.823A pdb=" N THR K 242 " --> pdb=" O ASN K 85 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE K 81 " --> pdb=" O VAL K 246 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASN K 84 " --> pdb=" O SER K 278 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER K 278 " --> pdb=" O ASN K 84 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'L' and resid 56 through 59 Processing sheet with id= 34, first strand: chain 'M' and resid 19 through 24 removed outlier: 4.512A pdb=" N ARG M 19 " --> pdb=" O ILE M 35 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS M 31 " --> pdb=" O ILE M 23 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'M' and resid 36 through 39 removed outlier: 3.772A pdb=" N ILE M 39 " --> pdb=" O LYS M 43 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N LYS M 43 " --> pdb=" O ILE M 39 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'N' and resid 35 through 39 removed outlier: 6.361A pdb=" N VAL N 35 " --> pdb=" O ARG N 65 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N ILE N 61 " --> pdb=" O ALA N 39 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N ILE N 133 " --> pdb=" O LEU N 116 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'N' and resid 117 through 121 removed outlier: 3.849A pdb=" N ASN N 117 " --> pdb=" O ILE N 133 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N TYR N 129 " --> pdb=" O VAL N 121 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'O' and resid 6 through 10 Processing sheet with id= 39, first strand: chain 'P' and resid 16 through 20 Processing sheet with id= 40, first strand: chain 'P' and resid 124 through 131 removed outlier: 3.929A pdb=" N GLN P 125 " --> pdb=" O SER P 141 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'S' and resid 24 through 31 removed outlier: 6.819A pdb=" N ILE S 10 " --> pdb=" O VAL S 59 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLU S 57 " --> pdb=" O ARG S 12 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'S' and resid 89 through 96 removed outlier: 4.578A pdb=" N ASN S 74 " --> pdb=" O ILE S 129 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LYS S 125 " --> pdb=" O TRP S 78 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'S' and resid 6 through 10 removed outlier: 4.968A pdb=" N GLU S 6 " --> pdb=" O ILE S 64 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE S 10 " --> pdb=" O SER S 60 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N SER S 60 " --> pdb=" O ILE S 10 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'T' and resid 72 through 79 Processing sheet with id= 45, first strand: chain 'U' and resid 62 through 67 removed outlier: 5.614A pdb=" N ASN U 101 " --> pdb=" O THR U 14 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N GLU U 102 " --> pdb=" O THR U 98 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N TRP U 92 " --> pdb=" O TYR U 108 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'V' and resid 79 through 82 removed outlier: 3.668A pdb=" N ALA V 99 " --> pdb=" O ARG V 80 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N ALA V 82 " --> pdb=" O ASP V 97 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N ASP V 97 " --> pdb=" O ALA V 82 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N ASN V 98 " --> pdb=" O ILE V 22 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N ALA V 21 " --> pdb=" O ILE V 36 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N MET V 59 " --> pdb=" O ILE V 37 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ASP V 56 " --> pdb=" O VAL V 78 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'V' and resid 84 through 88 removed outlier: 4.081A pdb=" N VAL V 91 " --> pdb=" O ARG V 87 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'V' and resid 75 through 78 Processing sheet with id= 49, first strand: chain 'W' and resid 63 through 67 removed outlier: 3.709A pdb=" N LEU W 102 " --> pdb=" O ILE W 66 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N VAL W 99 " --> pdb=" O LEU W 45 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU W 45 " --> pdb=" O VAL W 99 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY W 101 " --> pdb=" O LEU W 43 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N ARG W 38 " --> pdb=" O ASN W 223 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N VAL W 42 " --> pdb=" O ALA W 219 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ALA W 219 " --> pdb=" O VAL W 42 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'X' and resid 81 through 86 removed outlier: 4.181A pdb=" N LYS X 120 " --> pdb=" O VAL X 86 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N THR X 119 " --> pdb=" O ARG X 115 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Y' and resid 54 through 58 removed outlier: 5.080A pdb=" N ASP Y 54 " --> pdb=" O ILE Y 70 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N GLN Y 66 " --> pdb=" O VAL Y 58 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Y' and resid 72 through 75 Processing sheet with id= 53, first strand: chain 'Y' and resid 86 through 89 removed outlier: 4.107A pdb=" N ALA Y 93 " --> pdb=" O LYS Y 89 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'Z' and resid 10 through 14 removed outlier: 4.046A pdb=" N VAL Z 13 " --> pdb=" O LYS Z 21 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LYS Z 21 " --> pdb=" O VAL Z 13 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'Z' and resid 27 through 30 removed outlier: 3.700A pdb=" N LYS Z 27 " --> pdb=" O LEU Z 42 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'b' and resid 203 through 210 removed outlier: 7.480A pdb=" N SER b 203 " --> pdb=" O PRO b 222 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ARG b 168 " --> pdb=" O ARG b 215 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N GLY b 174 " --> pdb=" O THR b 221 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N CYS b 249 " --> pdb=" O THR b 169 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N SER b 282 " --> pdb=" O SER b 248 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N VAL b 250 " --> pdb=" O SER b 282 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N TYR b 252 " --> pdb=" O MET b 284 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N VAL b 283 " --> pdb=" O GLY b 314 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N GLU b 316 " --> pdb=" O VAL b 283 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET b 318 " --> pdb=" O VAL b 285 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'c' and resid 22 through 25 removed outlier: 6.253A pdb=" N LYS c 22 " --> pdb=" O LEU c 93 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N THR c 24 " --> pdb=" O SER c 91 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LEU c 41 " --> pdb=" O ILE c 92 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'd' and resid 7 through 14 removed outlier: 3.934A pdb=" N VAL d 8 " --> pdb=" O ARG d 77 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'e' and resid 71 through 77 Processing sheet with id= 60, first strand: chain 'f' and resid 10 through 14 removed outlier: 5.751A pdb=" N LYS f 10 " --> pdb=" O GLU f 33 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU f 29 " --> pdb=" O LEU f 14 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ARG f 82 " --> pdb=" O THR f 72 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N LYS f 63 " --> pdb=" O ALA f 55 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N LYS f 47 " --> pdb=" O VAL f 71 " (cutoff:3.500A) removed outlier: 5.022A pdb=" N ARG f 48 " --> pdb=" O PHE f 101 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'f' and resid 8 through 14 removed outlier: 4.315A pdb=" N ALA f 96 " --> pdb=" O HIS f 13 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'g' and resid 19 through 24 removed outlier: 4.749A pdb=" N LYS g 19 " --> pdb=" O VAL g 35 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'k' and resid 2 through 5 removed outlier: 4.978A pdb=" N VAL k 55 " --> pdb=" O ILE k 5 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA k 23 " --> pdb=" O LYS k 74 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ILE k 27 " --> pdb=" O LEU k 78 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'm' and resid 223 through 228 removed outlier: 3.752A pdb=" N VAL m 224 " --> pdb=" O SER m 317 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N TYR m 323 " --> pdb=" O VAL m 228 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N CYS m 367 " --> pdb=" O PHE m 320 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N GLY m 322 " --> pdb=" O CYS m 367 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N GLY m 369 " --> pdb=" O GLY m 322 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'm' and resid 256 through 260 removed outlier: 6.244A pdb=" N TYR m 257 " --> pdb=" O PRO m 282 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU m 259 " --> pdb=" O LEU m 284 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'n' and resid 177 through 182 removed outlier: 3.668A pdb=" N LYS n 178 " --> pdb=" O GLN n 189 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'n' and resid 386 through 389 removed outlier: 3.619A pdb=" N ILE n 411 " --> pdb=" O TYR n 366 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N THR n 425 " --> pdb=" O THR n 408 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N VAL n 412 " --> pdb=" O ILE n 427 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'o' and resid 92 through 96 removed outlier: 5.047A pdb=" N TYR o 134 " --> pdb=" O ALA o 123 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'p' and resid 46 through 49 removed outlier: 8.357A pdb=" N THR p 46 " --> pdb=" O SER p 58 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER p 58 " --> pdb=" O THR p 46 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N GLY p 53 " --> pdb=" O GLY p 66 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N CYS p 57 " --> pdb=" O LYS p 62 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N LYS p 62 " --> pdb=" O CYS p 57 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'r' and resid 148 through 151 Processing sheet with id= 71, first strand: chain 'r' and resid 191 through 196 removed outlier: 4.603A pdb=" N VAL r 191 " --> pdb=" O HIS r 186 " (cutoff:3.500A) removed outlier: 5.757A pdb=" N VAL r 255 " --> pdb=" O LYS r 181 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ASN r 256 " --> pdb=" O THR r 246 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N THR r 219 " --> pdb=" O VAL r 245 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 't' and resid 128 through 134 removed outlier: 3.650A pdb=" N ILE t 129 " --> pdb=" O THR t 104 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N THR t 104 " --> pdb=" O ILE t 129 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LYS t 102 " --> pdb=" O GLU t 131 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL t 309 " --> pdb=" O PHE t 99 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 't' and resid 193 through 198 removed outlier: 5.609A pdb=" N TYR t 193 " --> pdb=" O VAL t 147 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLY t 197 " --> pdb=" O PHE t 143 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N THR t 173 " --> pdb=" O ARG t 146 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ASN t 172 " --> pdb=" O LEU t 273 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLY t 174 " --> pdb=" O PHE t 271 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'u' and resid 18 through 22 removed outlier: 3.681A pdb=" N ILE u 19 " --> pdb=" O PHE u 31 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'v' and resid 56 through 60 removed outlier: 4.470A pdb=" N ALA v 30 " --> pdb=" O ASP v 56 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ILE v 33 " --> pdb=" O VAL v 88 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N MET v 90 " --> pdb=" O ILE v 33 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N SER v 85 " --> pdb=" O THR v 105 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N THR v 91 " --> pdb=" O ASN v 99 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ASN v 98 " --> pdb=" O VAL v 118 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ILE v 114 " --> pdb=" O PHE v 102 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA v 119 " --> pdb=" O ASP v 231 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N ASP v 231 " --> pdb=" O ALA v 119 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N LEU v 200 " --> pdb=" O THR v 185 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N THR v 185 " --> pdb=" O LEU v 200 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ARG v 202 " --> pdb=" O SER v 183 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'v' and resid 112 through 116 removed outlier: 5.192A pdb=" N MET v 113 " --> pdb=" O HIS v 238 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'v' and resid 204 through 208 No H-bonds generated for sheet with id= 77 Processing sheet with id= 78, first strand: chain 'w' and resid 17 through 23 removed outlier: 5.954A pdb=" N SER w 31 " --> pdb=" O PRO w 18 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'x' and resid 149 through 152 removed outlier: 5.883A pdb=" N ARG x 158 " --> pdb=" O ALA x 152 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N SER x 157 " --> pdb=" O CYS x 173 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA x 168 " --> pdb=" O LEU x 182 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N ILE x 170 " --> pdb=" O HIS x 180 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N HIS x 180 " --> pdb=" O ILE x 170 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'x' and resid 250 through 255 removed outlier: 3.634A pdb=" N SER x 255 " --> pdb=" O THR x 259 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N THR x 259 " --> pdb=" O SER x 255 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'x' and resid 283 through 287 removed outlier: 4.533A pdb=" N TRP x 304 " --> pdb=" O LEU x 292 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ARG x 302 " --> pdb=" O SER x 294 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'x' and resid 407 through 411 removed outlier: 5.618A pdb=" N TYR x 416 " --> pdb=" O SER x 411 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ILE x 417 " --> pdb=" O TRP x 429 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ILE x 426 " --> pdb=" O PHE x 440 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'x' and resid 457 through 462 removed outlier: 6.943A pdb=" N ARG x 457 " --> pdb=" O VAL x 473 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LEU x 459 " --> pdb=" O TRP x 471 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL x 480 " --> pdb=" O VAL x 470 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'x' and resid 490 through 495 removed outlier: 4.176A pdb=" N VAL x 501 " --> pdb=" O TRP x 513 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'y' and resid 2 through 5 removed outlier: 4.066A pdb=" N THR y 206 " --> pdb=" O THR y 3 " (cutoff:3.500A) 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 158 through 161 3166 hydrogen bonds defined for protein. 9423 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2383 hydrogen bonds 3840 hydrogen bond angles 0 basepair planarities 967 basepair parallelities 1554 stacking parallelities Total time for adding SS restraints: 179.40 Time building geometry restraints manager: 59.40 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 24043 1.32 - 1.45: 64324 1.45 - 1.59: 69518 1.59 - 1.72: 4935 1.72 - 1.85: 358 Bond restraints: 163178 Sorted by residual: bond pdb=" CA LEU M 60 " pdb=" C LEU M 60 " ideal model delta sigma weight residual 1.523 1.455 0.068 1.34e-02 5.57e+03 2.58e+01 bond pdb=" CA GLN A 24 " pdb=" C GLN A 24 " ideal model delta sigma weight residual 1.523 1.450 0.073 1.80e-02 3.09e+03 1.66e+01 bond pdb=" C THR r 185 " pdb=" N HIS r 186 " ideal model delta sigma weight residual 1.335 1.213 0.121 3.04e-02 1.08e+03 1.59e+01 bond pdb=" CA ASP x 380 " pdb=" C ASP x 380 " ideal model delta sigma weight residual 1.523 1.476 0.047 1.34e-02 5.57e+03 1.24e+01 bond pdb=" CA ASP y 112 " pdb=" C ASP y 112 " ideal model delta sigma weight residual 1.523 1.477 0.046 1.34e-02 5.57e+03 1.18e+01 ... (remaining 163173 not shown) Histogram of bond angle deviations from ideal: 97.66 - 105.43: 17847 105.43 - 113.21: 96499 113.21 - 120.98: 75313 120.98 - 128.76: 42123 128.76 - 136.53: 4590 Bond angle restraints: 236372 Sorted by residual: angle pdb=" N ARG u 80 " pdb=" CA ARG u 80 " pdb=" C ARG u 80 " ideal model delta sigma weight residual 113.28 124.34 -11.06 1.57e+00 4.06e-01 4.96e+01 angle pdb=" N VAL V 129 " pdb=" CA VAL V 129 " pdb=" C VAL V 129 " ideal model delta sigma weight residual 111.81 106.18 5.63 8.60e-01 1.35e+00 4.29e+01 angle pdb=" O4' G 1 994 " pdb=" C1' G 1 994 " pdb=" N9 G 1 994 " ideal model delta sigma weight residual 108.20 100.19 8.01 1.50e+00 4.44e-01 2.85e+01 angle pdb=" C ASP x 379 " pdb=" N ASP x 380 " pdb=" CA ASP x 380 " ideal model delta sigma weight residual 121.54 130.96 -9.42 1.91e+00 2.74e-01 2.43e+01 angle pdb=" C ALA R 54 " pdb=" N VAL R 55 " pdb=" CA VAL R 55 " ideal model delta sigma weight residual 120.49 127.22 -6.73 1.38e+00 5.25e-01 2.38e+01 ... (remaining 236367 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.98: 92908 35.98 - 71.96: 9206 71.96 - 107.93: 898 107.93 - 143.91: 66 143.91 - 179.89: 90 Dihedral angle restraints: 103168 sinusoidal: 73177 harmonic: 29991 Sorted by residual: dihedral pdb=" CB CYS g 44 " pdb=" SG CYS g 44 " pdb=" SG CYS g 47 " pdb=" CB CYS g 47 " ideal model delta sinusoidal sigma weight residual -86.00 -2.01 -83.99 1 1.00e+01 1.00e-02 8.60e+01 dihedral pdb=" O4' C 12899 " pdb=" C1' C 12899 " pdb=" N1 C 12899 " pdb=" C2 C 12899 " ideal model delta sinusoidal sigma weight residual 200.00 20.12 179.88 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U 13019 " pdb=" C1' U 13019 " pdb=" N1 U 13019 " pdb=" C2 U 13019 " ideal model delta sinusoidal sigma weight residual 200.00 22.86 177.14 1 1.50e+01 4.44e-03 8.53e+01 ... (remaining 103165 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.087: 25703 0.087 - 0.175: 3148 0.175 - 0.262: 217 0.262 - 0.350: 36 0.350 - 0.437: 3 Chirality restraints: 29107 Sorted by residual: chirality pdb=" C1' A 13021 " pdb=" O4' A 13021 " pdb=" C2' A 13021 " pdb=" N9 A 13021 " both_signs ideal model delta sigma weight residual False 2.44 2.00 0.44 2.00e-01 2.50e+01 4.77e+00 chirality pdb=" P G 1 360 " pdb=" OP1 G 1 360 " pdb=" OP2 G 1 360 " pdb=" O5' G 1 360 " both_signs ideal model delta sigma weight residual True 2.41 -2.02 0.39 2.00e-01 2.50e+01 3.77e+00 chirality pdb=" C1' A 13279 " pdb=" O4' A 13279 " pdb=" C2' A 13279 " pdb=" N9 A 13279 " both_signs ideal model delta sigma weight residual False 2.46 2.10 0.35 2.00e-01 2.50e+01 3.12e+00 ... (remaining 29104 not shown) Planarity restraints: 17647 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A 13016 " -0.081 2.00e-02 2.50e+03 3.59e-02 3.54e+01 pdb=" N9 A 13016 " 0.081 2.00e-02 2.50e+03 pdb=" C8 A 13016 " 0.006 2.00e-02 2.50e+03 pdb=" N7 A 13016 " 0.000 2.00e-02 2.50e+03 pdb=" C5 A 13016 " -0.002 2.00e-02 2.50e+03 pdb=" C6 A 13016 " -0.011 2.00e-02 2.50e+03 pdb=" N6 A 13016 " -0.018 2.00e-02 2.50e+03 pdb=" N1 A 13016 " -0.012 2.00e-02 2.50e+03 pdb=" C2 A 13016 " 0.007 2.00e-02 2.50e+03 pdb=" N3 A 13016 " 0.017 2.00e-02 2.50e+03 pdb=" C4 A 13016 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 11561 " 0.071 2.00e-02 2.50e+03 3.17e-02 3.01e+01 pdb=" N9 G 11561 " -0.080 2.00e-02 2.50e+03 pdb=" C8 G 11561 " -0.006 2.00e-02 2.50e+03 pdb=" N7 G 11561 " 0.003 2.00e-02 2.50e+03 pdb=" C5 G 11561 " 0.003 2.00e-02 2.50e+03 pdb=" C6 G 11561 " 0.012 2.00e-02 2.50e+03 pdb=" O6 G 11561 " 0.011 2.00e-02 2.50e+03 pdb=" N1 G 11561 " 0.010 2.00e-02 2.50e+03 pdb=" C2 G 11561 " -0.006 2.00e-02 2.50e+03 pdb=" N2 G 11561 " -0.001 2.00e-02 2.50e+03 pdb=" N3 G 11561 " -0.010 2.00e-02 2.50e+03 pdb=" C4 G 11561 " -0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 1 994 " 0.067 2.00e-02 2.50e+03 2.93e-02 2.57e+01 pdb=" N9 G 1 994 " -0.069 2.00e-02 2.50e+03 pdb=" C8 G 1 994 " -0.003 2.00e-02 2.50e+03 pdb=" N7 G 1 994 " -0.013 2.00e-02 2.50e+03 pdb=" C5 G 1 994 " -0.002 2.00e-02 2.50e+03 pdb=" C6 G 1 994 " 0.009 2.00e-02 2.50e+03 pdb=" O6 G 1 994 " 0.024 2.00e-02 2.50e+03 pdb=" N1 G 1 994 " 0.006 2.00e-02 2.50e+03 pdb=" C2 G 1 994 " 0.001 2.00e-02 2.50e+03 pdb=" N2 G 1 994 " -0.014 2.00e-02 2.50e+03 pdb=" N3 G 1 994 " -0.007 2.00e-02 2.50e+03 pdb=" C4 G 1 994 " 0.002 2.00e-02 2.50e+03 ... (remaining 17644 not shown) Histogram of nonbonded interaction distances: 1.75 - 2.38: 856 2.38 - 3.01: 87457 3.01 - 3.64: 254676 3.64 - 4.27: 406055 4.27 - 4.90: 600676 Nonbonded interactions: 1349720 Sorted by model distance: nonbonded pdb=" O3B GTP m 501 " pdb="MG MG m 502 " model vdw 1.750 2.170 nonbonded pdb=" O1A GTP b 701 " pdb="MG MG b 702 " model vdw 1.917 2.170 nonbonded pdb=" O6 G 13158 " pdb=" N1 A 13292 " model vdw 1.952 2.496 nonbonded pdb=" O2 U 13160 " pdb=" N2 G 13290 " model vdw 1.977 2.496 nonbonded pdb=" O6 G 1 991 " pdb=" O4 U 11058 " model vdw 1.979 2.432 ... (remaining 1349715 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: 3.620 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.150 Extract box with map and model: 18.800 Check model and map are aligned: 1.600 Set scattering table: 1.030 Process input model: 500.980 Find NCS groups from input model: 3.750 Set up NCS constraints: 0.390 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.550 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 532.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8014 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.012 0.134 163178 Z= 0.755 Angle : 1.028 11.536 236372 Z= 0.526 Chirality : 0.057 0.437 29107 Planarity : 0.006 0.079 17647 Dihedral : 23.522 179.890 83736 Min Nonbonded Distance : 1.750 Molprobity Statistics. All-atom Clashscore : 17.45 Ramachandran Plot: Outliers : 0.24 % Allowed : 14.83 % Favored : 84.94 % Rotamer: Outliers : 8.91 % Allowed : 18.92 % Favored : 72.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % Twisted Proline : 0.24 % Twisted General : 0.21 % 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: -4.39 (0.07), residues: 10178 helix: -2.22 (0.07), residues: 3691 sheet: -2.56 (0.13), residues: 1251 loop : -3.62 (0.07), residues: 5236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP N 120 HIS 0.010 0.002 HIS N 37 PHE 0.027 0.003 PHE F 229 TYR 0.032 0.003 TYR r 6 ARG 0.017 0.001 ARG C 107 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1868 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 790 poor density : 1078 time to evaluate : 8.211 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: 4 33 GLN cc_start: 0.4165 (tp-100) cc_final: 0.2107 (pp30) REVERT: 4 247 ILE cc_start: 0.4740 (OUTLIER) cc_final: 0.4366 (mt) REVERT: 4 353 LEU cc_start: 0.6954 (OUTLIER) cc_final: 0.6601 (tp) REVERT: 4 453 ASN cc_start: 0.5808 (OUTLIER) cc_final: 0.5532 (p0) REVERT: 4 544 ASN cc_start: 0.2684 (OUTLIER) cc_final: 0.2457 (m-40) REVERT: 4 571 GLU cc_start: 0.4591 (OUTLIER) cc_final: 0.3894 (pt0) REVERT: A 6 ARG cc_start: 0.7131 (ttt180) cc_final: 0.6537 (ttt180) REVERT: A 69 TYR cc_start: 0.8450 (t80) cc_final: 0.8168 (t80) REVERT: A 71 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8743 (mp) REVERT: A 147 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.7107 (ttp-110) REVERT: B 266 ARG cc_start: 0.9175 (OUTLIER) cc_final: 0.7088 (mmm-85) REVERT: B 323 MET cc_start: 0.7970 (OUTLIER) cc_final: 0.7466 (ttm) REVERT: C 93 MET cc_start: 0.9001 (pmm) cc_final: 0.8531 (pmm) REVERT: D 85 ARG cc_start: 0.4566 (OUTLIER) cc_final: 0.3983 (ptp90) REVERT: D 262 LYS cc_start: 0.6483 (OUTLIER) cc_final: 0.5558 (tptt) REVERT: D 297 GLN cc_start: 0.1007 (OUTLIER) cc_final: 0.0781 (pm20) REVERT: F 104 GLN cc_start: 0.8052 (mt0) cc_final: 0.7804 (mt0) REVERT: F 160 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.7291 (ttt180) REVERT: G 48 ARG cc_start: 0.8651 (OUTLIER) cc_final: 0.8076 (ttt-90) REVERT: G 79 GLN cc_start: 0.7817 (mt0) cc_final: 0.7615 (mt0) REVERT: G 97 TYR cc_start: 0.8676 (m-80) cc_final: 0.8331 (m-80) REVERT: H 51 GLN cc_start: 0.8329 (OUTLIER) cc_final: 0.7380 (mt0) REVERT: H 105 GLU cc_start: 0.7076 (mm-30) cc_final: 0.6753 (mm-30) REVERT: H 135 GLU cc_start: 0.7068 (pm20) cc_final: 0.6799 (pm20) REVERT: J 125 MET cc_start: 0.5060 (mpp) cc_final: 0.4841 (mtm) REVERT: J 152 HIS cc_start: 0.2419 (OUTLIER) cc_final: 0.0026 (t70) REVERT: L 27 ASP cc_start: 0.8529 (OUTLIER) cc_final: 0.8103 (p0) REVERT: N 4 TYR cc_start: 0.4966 (OUTLIER) cc_final: 0.4573 (p90) REVERT: N 96 ARG cc_start: 0.7038 (ttp-170) cc_final: 0.6792 (ttp-170) REVERT: N 178 HIS cc_start: 0.7173 (p-80) cc_final: 0.6465 (p-80) REVERT: O 39 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.7544 (pm20) REVERT: O 40 GLU cc_start: 0.7300 (tp30) cc_final: 0.7002 (tp30) REVERT: O 187 GLU cc_start: 0.6645 (OUTLIER) cc_final: 0.6410 (pt0) REVERT: P 126 ARG cc_start: 0.8077 (mtt-85) cc_final: 0.7569 (mtt180) REVERT: Q 41 ASP cc_start: 0.7897 (m-30) cc_final: 0.7244 (t0) REVERT: R 98 ARG cc_start: 0.8608 (OUTLIER) cc_final: 0.8038 (ttp80) REVERT: T 41 ASP cc_start: 0.5909 (t0) cc_final: 0.5551 (t0) REVERT: T 42 ILE cc_start: 0.8214 (pt) cc_final: 0.7753 (pt) REVERT: T 89 LEU cc_start: 0.7677 (OUTLIER) cc_final: 0.7375 (pp) REVERT: T 95 HIS cc_start: 0.6643 (OUTLIER) cc_final: 0.5366 (m90) REVERT: T 116 ARG cc_start: 0.6021 (tmt170) cc_final: 0.4854 (ttm170) REVERT: U 107 PHE cc_start: 0.4598 (m-10) cc_final: 0.4303 (m-10) REVERT: U 109 GLN cc_start: 0.7238 (mm110) cc_final: 0.7023 (mm110) REVERT: W 32 GLU cc_start: 0.6716 (OUTLIER) cc_final: 0.6406 (pt0) REVERT: a 112 ILE cc_start: 0.8416 (mm) cc_final: 0.8155 (mt) REVERT: a 118 ILE cc_start: 0.8832 (pt) cc_final: 0.8606 (pt) REVERT: b 5 TRP cc_start: 0.8436 (OUTLIER) cc_final: 0.7790 (m-90) REVERT: b 432 MET cc_start: 0.7746 (tpp) cc_final: 0.7526 (tpp) REVERT: e 24 ARG cc_start: 0.8233 (OUTLIER) cc_final: 0.8003 (mtp180) REVERT: e 95 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7544 (tt0) REVERT: g 96 GLU cc_start: 0.7473 (mt-10) cc_final: 0.7243 (mt-10) REVERT: k 39 ARG cc_start: 0.7681 (ttt180) cc_final: 0.7447 (ttt180) REVERT: k 56 ILE cc_start: 0.8537 (OUTLIER) cc_final: 0.8331 (mt) REVERT: l 37 TYR cc_start: 0.8028 (p90) cc_final: 0.7599 (p90) REVERT: m 109 ARG cc_start: 0.1579 (OUTLIER) cc_final: 0.1133 (ppt90) REVERT: m 412 LEU cc_start: 0.7963 (OUTLIER) cc_final: 0.7729 (mp) REVERT: m 472 GLU cc_start: 0.4656 (OUTLIER) cc_final: 0.3125 (mp0) REVERT: n 233 LEU cc_start: 0.8879 (OUTLIER) cc_final: 0.8562 (mp) REVERT: n 377 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7590 (pp20) REVERT: n 409 HIS cc_start: 0.7611 (OUTLIER) cc_final: 0.6665 (m-70) REVERT: o 102 PHE cc_start: 0.8284 (OUTLIER) cc_final: 0.7752 (t80) REVERT: o 191 LYS cc_start: 0.4896 (OUTLIER) cc_final: 0.4323 (ttmm) REVERT: q 252 ARG cc_start: 0.7718 (mtt180) cc_final: 0.7391 (mtt180) REVERT: r 248 GLU cc_start: 0.7912 (OUTLIER) cc_final: 0.7468 (mp0) REVERT: s 50 ILE cc_start: 0.5735 (OUTLIER) cc_final: 0.5411 (tt) REVERT: t 44 GLN cc_start: 0.7249 (OUTLIER) cc_final: 0.7010 (tp40) REVERT: u 19 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8578 (mp) REVERT: u 63 LEU cc_start: 0.8666 (OUTLIER) cc_final: 0.8412 (pt) REVERT: v 161 PHE cc_start: 0.5031 (OUTLIER) cc_final: 0.4547 (m-10) REVERT: v 165 PHE cc_start: 0.4299 (OUTLIER) cc_final: 0.3481 (m-80) REVERT: x 121 TYR cc_start: 0.5013 (OUTLIER) cc_final: 0.4768 (p90) REVERT: x 197 ASP cc_start: 0.6316 (OUTLIER) cc_final: 0.5979 (p0) REVERT: x 383 MET cc_start: 0.5432 (OUTLIER) cc_final: 0.4785 (tpt) REVERT: x 426 ILE cc_start: 0.5165 (OUTLIER) cc_final: 0.4886 (mm) outliers start: 790 outliers final: 562 residues processed: 1769 average time/residue: 1.2532 time to fit residues: 3943.8602 Evaluate side-chains 1588 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 609 poor density : 979 time to evaluate : 8.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 45 LEU Chi-restraints excluded: chain 4 residue 55 THR Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 87 ARG Chi-restraints excluded: chain 4 residue 114 LEU Chi-restraints excluded: chain 4 residue 115 LEU Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 129 VAL Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 169 ILE Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 242 SER Chi-restraints excluded: chain 4 residue 244 VAL Chi-restraints excluded: chain 4 residue 247 ILE Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 326 LEU Chi-restraints excluded: chain 4 residue 340 VAL Chi-restraints excluded: chain 4 residue 353 LEU Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 383 ASP Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 453 ASN Chi-restraints excluded: chain 4 residue 483 ILE Chi-restraints excluded: chain 4 residue 500 VAL Chi-restraints excluded: chain 4 residue 509 LEU Chi-restraints excluded: chain 4 residue 531 THR Chi-restraints excluded: chain 4 residue 544 ASN Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain A residue 15 ILE Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 122 ASP Chi-restraints excluded: chain A residue 130 SER Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 137 ILE Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain A residue 147 ARG Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 156 SER Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 252 ILE Chi-restraints excluded: chain B residue 260 VAL Chi-restraints excluded: chain B residue 266 ARG Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 323 MET Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 361 THR Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 136 LEU Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 291 ASN Chi-restraints excluded: chain C residue 292 SER Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 85 ARG Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 197 SER Chi-restraints excluded: chain D residue 205 SER Chi-restraints excluded: chain D residue 232 ASP Chi-restraints excluded: chain D residue 262 LYS Chi-restraints excluded: chain D residue 297 GLN Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 63 LEU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 74 SER Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 113 SER Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 160 ARG Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 240 VAL Chi-restraints excluded: chain F residue 242 SER Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 47 SER Chi-restraints excluded: chain G residue 48 ARG Chi-restraints excluded: chain G residue 66 SER Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 77 GLN Chi-restraints excluded: chain G residue 86 THR Chi-restraints excluded: chain G residue 139 VAL Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 51 GLN Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 70 THR Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 11 THR Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 48 SER Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 78 GLU Chi-restraints excluded: chain J residue 109 HIS Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 152 HIS Chi-restraints excluded: chain K residue 32 ILE Chi-restraints excluded: chain K residue 38 ILE Chi-restraints excluded: chain K residue 49 SER Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 89 THR Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 152 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 242 THR Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain K residue 283 THR Chi-restraints excluded: chain K residue 288 VAL Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 34 SER Chi-restraints excluded: chain L residue 52 ASP Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain L residue 169 THR Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 105 GLN Chi-restraints excluded: chain M residue 120 VAL Chi-restraints excluded: chain M residue 130 THR Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 4 TYR Chi-restraints excluded: chain N residue 43 THR Chi-restraints excluded: chain N residue 50 ARG Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 39 GLU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 88 VAL Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 138 LEU Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 7 THR Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 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 87 SER Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 144 SER Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 57 ILE Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 107 THR Chi-restraints excluded: chain Q residue 137 THR Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 134 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 89 LEU Chi-restraints excluded: chain T residue 93 VAL Chi-restraints excluded: chain T residue 95 HIS Chi-restraints excluded: chain T residue 124 VAL Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 57 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain V residue 13 ILE Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 53 SER Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 91 VAL Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 32 GLU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 59 SER Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 112 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 18 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 38 LEU Chi-restraints excluded: chain X residue 49 LYS Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 24 SER Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 91 ASN Chi-restraints excluded: chain Y residue 102 SER Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 8 ILE Chi-restraints excluded: chain b residue 11 VAL Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 74 VAL Chi-restraints excluded: chain b residue 84 THR Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 153 VAL Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 286 VAL Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 319 THR Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 354 ILE Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 416 LEU Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 441 VAL Chi-restraints excluded: chain b residue 512 SER Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 518 ILE Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 566 VAL Chi-restraints excluded: chain b residue 571 ASP Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 30 THR 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 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 24 SER Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 24 ARG Chi-restraints excluded: chain e residue 47 ARG Chi-restraints excluded: chain e residue 51 SER Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 95 GLU Chi-restraints excluded: chain e residue 99 ASN Chi-restraints excluded: chain e residue 106 VAL Chi-restraints excluded: chain e residue 109 LEU Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 45 LEU Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 105 VAL Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 22 VAL Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain i residue 97 SER Chi-restraints excluded: chain j residue 33 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 69 HIS Chi-restraints excluded: chain j residue 72 ARG Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 56 ILE Chi-restraints excluded: chain k residue 76 ASN Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 64 SER Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 109 ARG Chi-restraints excluded: chain m residue 133 ASP Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 186 ASN Chi-restraints excluded: chain m residue 194 TRP Chi-restraints excluded: chain m residue 196 SER Chi-restraints excluded: chain m residue 219 ILE Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 274 VAL Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 329 SER Chi-restraints excluded: chain m residue 337 LYS Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 377 ASP Chi-restraints excluded: chain m residue 381 ASP Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 395 HIS Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 412 LEU Chi-restraints excluded: chain m residue 415 THR Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 3 ILE Chi-restraints excluded: chain n residue 8 THR Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 117 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 227 THR Chi-restraints excluded: chain n residue 233 LEU Chi-restraints excluded: chain n residue 261 SER Chi-restraints excluded: chain n residue 264 LEU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 377 GLU Chi-restraints excluded: chain n residue 409 HIS Chi-restraints excluded: chain n residue 417 LEU Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 434 ASP Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 144 ASP Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain o residue 191 LYS Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 70 THR Chi-restraints excluded: chain p residue 90 VAL Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 271 ASP Chi-restraints excluded: chain q residue 415 LEU Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 32 SER Chi-restraints excluded: chain r residue 42 LEU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 89 THR Chi-restraints excluded: chain r residue 119 SER Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 132 GLU Chi-restraints excluded: chain r residue 136 VAL Chi-restraints excluded: chain r residue 152 THR Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 163 ARG Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain r residue 261 VAL Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 50 ILE Chi-restraints excluded: chain s residue 60 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 44 GLN Chi-restraints excluded: chain t residue 50 SER Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 104 THR Chi-restraints excluded: chain t residue 134 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 251 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 19 ILE Chi-restraints excluded: chain u residue 22 VAL Chi-restraints excluded: chain u residue 63 LEU Chi-restraints excluded: chain v residue 45 ILE Chi-restraints excluded: chain v residue 50 SER Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 165 PHE Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain v residue 243 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 62 ILE Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain x residue 121 TYR Chi-restraints excluded: chain x residue 129 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 148 CYS Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 197 ASP Chi-restraints excluded: chain x residue 203 THR Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 280 SER Chi-restraints excluded: chain x residue 313 ILE Chi-restraints excluded: chain x residue 318 SER Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 329 SER Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 383 MET Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 426 ILE Chi-restraints excluded: chain x residue 463 SER Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 21 ASN Chi-restraints excluded: chain y residue 26 VAL Chi-restraints excluded: chain y residue 51 THR Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 76 THR Chi-restraints excluded: chain y residue 81 LEU Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 107 VAL Chi-restraints excluded: chain y residue 112 ASP Chi-restraints excluded: chain y residue 120 ASP Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 187 ASN Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 197 MET Chi-restraints excluded: chain y residue 199 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 216 SER Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 42 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1129 optimal weight: 20.0000 chunk 1014 optimal weight: 20.0000 chunk 562 optimal weight: 5.9990 chunk 346 optimal weight: 0.0970 chunk 684 optimal weight: 0.9990 chunk 541 optimal weight: 5.9990 chunk 1048 optimal weight: 0.0070 chunk 405 optimal weight: 3.9990 chunk 637 optimal weight: 50.0000 chunk 780 optimal weight: 8.9990 chunk 1215 optimal weight: 6.9990 overall best weight: 2.2202 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 4 58 GLN ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 447 HIS 4 555 GLN A 79 ASN ** A 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 3 HIS ** B 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 68 HIS B 243 HIS D 151 GLN F 209 ASN F 225 GLN G 38 GLN G 59 GLN G 123 GLN H 125 ASN ** H 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 163 GLN H 183 HIS I 37 GLN K 104 HIS K 200 ASN K 212 HIS K 284 ASN ** K 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 28 GLN L 106 GLN M 41 GLN N 87 GLN ** P 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 134 HIS V 81 GLN ** V 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 14 GLN W 74 GLN W 91 GLN W 199 GLN X 85 GLN b 26 GLN b 195 GLN b 413 ASN ** b 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 500 GLN ** b 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 579 ASN b 626 ASN f 42 GLN f 77 ASN h 104 GLN j 76 ASN m 207 GLN ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 96 GLN t 92 HIS v 29 GLN v 144 GLN v 191 GLN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 443 HIS y 82 GLN y 86 ASN ** y 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 31 GLN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7863 moved from start: 0.1270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.108 163178 Z= 0.199 Angle : 0.671 13.328 236372 Z= 0.343 Chirality : 0.040 0.293 29107 Planarity : 0.005 0.057 17647 Dihedral : 24.013 179.837 63649 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 13.21 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.72 % Favored : 91.20 % Rotamer: Outliers : 5.83 % Allowed : 22.55 % Favored : 71.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % Twisted Proline : 0.24 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.89 (0.08), residues: 10178 helix: -0.70 (0.08), residues: 3738 sheet: -2.00 (0.14), residues: 1211 loop : -2.90 (0.08), residues: 5229 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP x 263 HIS 0.006 0.001 HIS x 241 PHE 0.022 0.001 PHE 4 401 TYR 0.021 0.002 TYR C 194 ARG 0.007 0.000 ARG 5 106 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1708 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 517 poor density : 1191 time to evaluate : 8.761 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: 4 33 GLN cc_start: 0.3776 (tp-100) cc_final: 0.2316 (pp30) REVERT: 4 68 THR cc_start: 0.5482 (p) cc_final: 0.4942 (t) REVERT: 4 323 MET cc_start: 0.2491 (mmm) cc_final: 0.1695 (mmm) REVERT: 4 571 GLU cc_start: 0.4496 (OUTLIER) cc_final: 0.3793 (pt0) REVERT: A 6 ARG cc_start: 0.7083 (ttt180) cc_final: 0.6411 (ttt-90) REVERT: B 266 ARG cc_start: 0.8963 (OUTLIER) cc_final: 0.6869 (mmm-85) REVERT: C 138 ARG cc_start: 0.8529 (ttt-90) cc_final: 0.8326 (ttt-90) REVERT: E 46 ARG cc_start: 0.7841 (ttp80) cc_final: 0.7607 (ttp-170) REVERT: F 104 GLN cc_start: 0.8028 (mt0) cc_final: 0.7778 (mt0) REVERT: G 41 GLN cc_start: 0.7915 (mm-40) cc_final: 0.7565 (mm-40) REVERT: G 67 ILE cc_start: 0.8877 (OUTLIER) cc_final: 0.8676 (tt) REVERT: H 105 GLU cc_start: 0.7039 (mm-30) cc_final: 0.6771 (mm-30) REVERT: I 1 MET cc_start: 0.6559 (ttp) cc_final: 0.5933 (ttp) REVERT: J 90 GLN cc_start: 0.6009 (OUTLIER) cc_final: 0.5519 (mp10) REVERT: L 27 ASP cc_start: 0.8269 (OUTLIER) cc_final: 0.7779 (p0) REVERT: L 46 ILE cc_start: 0.8839 (mm) cc_final: 0.8623 (mm) REVERT: L 129 ASN cc_start: 0.6203 (OUTLIER) cc_final: 0.5684 (p0) REVERT: N 96 ARG cc_start: 0.6544 (ttp-170) cc_final: 0.6306 (ttp-170) REVERT: N 178 HIS cc_start: 0.7110 (p-80) cc_final: 0.6593 (p-80) REVERT: O 40 GLU cc_start: 0.7163 (tp30) cc_final: 0.6937 (tp30) REVERT: O 187 GLU cc_start: 0.6671 (OUTLIER) cc_final: 0.6299 (pt0) REVERT: Q 41 ASP cc_start: 0.7760 (m-30) cc_final: 0.7149 (t0) REVERT: R 98 ARG cc_start: 0.8470 (OUTLIER) cc_final: 0.7909 (ttp80) REVERT: T 41 ASP cc_start: 0.5529 (t0) cc_final: 0.5068 (t0) REVERT: T 42 ILE cc_start: 0.7990 (pt) cc_final: 0.7663 (pt) REVERT: T 116 ARG cc_start: 0.5805 (tmt170) cc_final: 0.5049 (tpp80) REVERT: U 50 LEU cc_start: 0.6512 (mp) cc_final: 0.6086 (mp) REVERT: W 91 GLN cc_start: 0.5467 (OUTLIER) cc_final: 0.5215 (mt0) REVERT: Y 74 TYR cc_start: 0.8004 (OUTLIER) cc_final: 0.7659 (m-80) REVERT: a 78 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8153 (mp) REVERT: a 90 TYR cc_start: 0.8224 (m-80) cc_final: 0.7872 (m-80) REVERT: b 1 MET cc_start: 0.3918 (OUTLIER) cc_final: 0.3116 (ptt) REVERT: b 5 TRP cc_start: 0.8193 (OUTLIER) cc_final: 0.7552 (m-90) REVERT: b 510 ARG cc_start: 0.7568 (ttp80) cc_final: 0.7113 (ptm-80) REVERT: d 94 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7592 (pt0) REVERT: g 14 ASN cc_start: 0.8640 (t0) cc_final: 0.7965 (t0) REVERT: l 33 ASN cc_start: 0.7154 (t0) cc_final: 0.6840 (t0) REVERT: l 37 TYR cc_start: 0.7810 (p90) cc_final: 0.7391 (p90) REVERT: m 166 GLU cc_start: 0.7018 (OUTLIER) cc_final: 0.6681 (pp20) REVERT: m 472 GLU cc_start: 0.4358 (OUTLIER) cc_final: 0.2521 (mp0) REVERT: n 215 PHE cc_start: 0.8030 (OUTLIER) cc_final: 0.7583 (m-80) REVERT: n 233 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8810 (mt) REVERT: o 98 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8823 (mt) REVERT: o 102 PHE cc_start: 0.8145 (OUTLIER) cc_final: 0.7424 (t80) REVERT: o 204 HIS cc_start: 0.4107 (OUTLIER) cc_final: 0.3536 (t70) REVERT: p 31 ILE cc_start: 0.8374 (OUTLIER) cc_final: 0.8170 (mm) REVERT: q 424 GLN cc_start: 0.8435 (mt0) cc_final: 0.8194 (mt0) REVERT: s 69 MET cc_start: 0.5589 (mtt) cc_final: 0.5261 (tmm) REVERT: t 99 PHE cc_start: 0.7648 (OUTLIER) cc_final: 0.6622 (m-10) REVERT: v 26 ASN cc_start: 0.2693 (OUTLIER) cc_final: 0.2021 (m-40) REVERT: v 161 PHE cc_start: 0.5248 (OUTLIER) cc_final: 0.4673 (m-10) REVERT: v 221 ILE cc_start: 0.5254 (OUTLIER) cc_final: 0.4772 (mm) REVERT: x 151 PHE cc_start: 0.5095 (OUTLIER) cc_final: 0.4634 (m-80) REVERT: y 197 MET cc_start: 0.8040 (ppp) cc_final: 0.7331 (ppp) outliers start: 517 outliers final: 321 residues processed: 1616 average time/residue: 1.3566 time to fit residues: 3894.5935 Evaluate side-chains 1390 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1042 time to evaluate : 8.612 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 55 THR Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 129 VAL Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 227 VAL Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 492 THR Chi-restraints excluded: chain 4 residue 500 VAL Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 83 ARG Chi-restraints excluded: chain 5 residue 98 LYS Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL 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 137 ILE Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 266 ARG Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 136 LEU Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 218 ARG Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 51 GLN Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 39 LEU Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 90 GLN Chi-restraints excluded: chain J residue 115 LYS Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain K residue 144 LEU Chi-restraints excluded: chain K residue 152 ASP Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain K residue 288 VAL Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 122 LYS Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 50 ARG Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 88 VAL Chi-restraints excluded: chain O residue 138 LEU Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 187 GLU 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 87 SER Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 134 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 89 LEU Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 67 SER Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 91 GLN Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 112 VAL Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 69 SER Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 87 LEU Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 74 VAL Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 249 CYS Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 413 ASN Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 559 VAL Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 94 GLU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 57 ARG Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 186 ASN Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 215 PHE Chi-restraints excluded: chain n residue 233 LEU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain o residue 96 SER Chi-restraints excluded: chain o residue 98 LEU Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 131 SER Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 132 GLU Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 60 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 79 SER Chi-restraints excluded: chain t residue 99 PHE Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 130 ASN Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 144 GLN Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 191 GLN Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 280 SER Chi-restraints excluded: chain x residue 313 ILE Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 379 ASP Chi-restraints excluded: chain x residue 383 MET Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 463 SER Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 51 THR Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 137 VAL Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain z residue 6 ARG Chi-restraints excluded: chain z residue 21 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 675 optimal weight: 7.9990 chunk 377 optimal weight: 2.9990 chunk 1011 optimal weight: 8.9990 chunk 827 optimal weight: 0.8980 chunk 335 optimal weight: 9.9990 chunk 1217 optimal weight: 10.0000 chunk 1314 optimal weight: 8.9990 chunk 1084 optimal weight: 7.9990 chunk 1207 optimal weight: 9.9990 chunk 414 optimal weight: 10.0000 chunk 976 optimal weight: 10.0000 overall best weight: 5.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 184 ASN F 225 GLN G 77 GLN H 9 GLN I 37 GLN ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 106 GLN O 193 GLN ** P 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 36 ASN R 47 ASN ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 112 ASN W 14 GLN W 74 GLN W 199 GLN X 85 GLN Y 110 HIS b 413 ASN ** b 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 36 GLN j 69 HIS k 10 GLN ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 456 HIS ** o 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 40 GLN ** t 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 144 GLN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 443 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7917 moved from start: 0.1166 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 163178 Z= 0.335 Angle : 0.702 11.905 236372 Z= 0.358 Chirality : 0.043 0.428 29107 Planarity : 0.005 0.058 17647 Dihedral : 23.937 179.825 63111 Min Nonbonded Distance : 1.815 Molprobity Statistics. All-atom Clashscore : 13.95 Ramachandran Plot: Outliers : 0.08 % Allowed : 10.87 % Favored : 89.05 % Rotamer: Outliers : 6.88 % Allowed : 23.37 % Favored : 69.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % 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: -2.57 (0.08), residues: 10178 helix: -0.35 (0.08), residues: 3708 sheet: -1.88 (0.14), residues: 1258 loop : -2.77 (0.08), residues: 5212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP x 263 HIS 0.008 0.001 HIS D 40 PHE 0.025 0.002 PHE x 127 TYR 0.026 0.002 TYR C 194 ARG 0.005 0.000 ARG P 82 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1684 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 610 poor density : 1074 time to evaluate : 8.752 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: 4 33 GLN cc_start: 0.4042 (tp-100) cc_final: 0.2433 (pp30) REVERT: 4 68 THR cc_start: 0.5533 (p) cc_final: 0.5019 (t) REVERT: 4 323 MET cc_start: 0.2893 (mmm) cc_final: 0.2008 (mmm) REVERT: 4 331 LYS cc_start: 0.5186 (OUTLIER) cc_final: 0.4924 (pttm) REVERT: 4 443 VAL cc_start: 0.4686 (OUTLIER) cc_final: 0.4443 (m) REVERT: 4 571 GLU cc_start: 0.4657 (OUTLIER) cc_final: 0.3925 (pt0) REVERT: A 6 ARG cc_start: 0.7096 (ttt180) cc_final: 0.6385 (ttt-90) REVERT: B 237 LYS cc_start: 0.7742 (OUTLIER) cc_final: 0.7430 (pttp) REVERT: B 266 ARG cc_start: 0.9042 (OUTLIER) cc_final: 0.6728 (mmm-85) REVERT: C 104 LYS cc_start: 0.9016 (OUTLIER) cc_final: 0.8211 (mttm) REVERT: D 15 ARG cc_start: 0.3748 (OUTLIER) cc_final: 0.2894 (tmm160) REVERT: D 40 HIS cc_start: 0.5952 (t-170) cc_final: 0.5747 (t-90) REVERT: E 13 GLU cc_start: 0.7215 (mp0) cc_final: 0.6696 (mp0) REVERT: F 104 GLN cc_start: 0.8102 (mt0) cc_final: 0.7818 (mt0) REVERT: G 67 ILE cc_start: 0.8904 (OUTLIER) cc_final: 0.8703 (tt) REVERT: G 249 ARG cc_start: 0.5039 (OUTLIER) cc_final: 0.4659 (ptp-170) REVERT: H 105 GLU cc_start: 0.6967 (mm-30) cc_final: 0.6725 (mm-30) REVERT: I 1 MET cc_start: 0.6647 (ttp) cc_final: 0.6370 (ttp) REVERT: I 8 ARG cc_start: 0.8198 (ttt180) cc_final: 0.7931 (ttt180) REVERT: I 13 ARG cc_start: 0.8451 (OUTLIER) cc_final: 0.8146 (mtt180) REVERT: L 27 ASP cc_start: 0.8444 (OUTLIER) cc_final: 0.7981 (p0) REVERT: L 46 ILE cc_start: 0.8947 (mm) cc_final: 0.8728 (mm) REVERT: L 129 ASN cc_start: 0.6284 (OUTLIER) cc_final: 0.5722 (p0) REVERT: N 49 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.7713 (ttt90) REVERT: N 96 ARG cc_start: 0.6812 (ttp-170) cc_final: 0.6599 (ttp-170) REVERT: N 178 HIS cc_start: 0.7114 (p-80) cc_final: 0.6625 (p-80) REVERT: O 40 GLU cc_start: 0.7231 (tp30) cc_final: 0.6989 (tp30) REVERT: O 150 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.7333 (tm-30) REVERT: O 187 GLU cc_start: 0.6732 (OUTLIER) cc_final: 0.6312 (pt0) REVERT: P 94 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8762 (mp) REVERT: Q 41 ASP cc_start: 0.7791 (m-30) cc_final: 0.7181 (t0) REVERT: R 98 ARG cc_start: 0.8499 (OUTLIER) cc_final: 0.7922 (mtp85) REVERT: T 41 ASP cc_start: 0.5543 (t0) cc_final: 0.5112 (t0) REVERT: T 42 ILE cc_start: 0.8047 (pt) cc_final: 0.7687 (pt) REVERT: T 95 HIS cc_start: 0.6380 (OUTLIER) cc_final: 0.5063 (m90) REVERT: T 116 ARG cc_start: 0.6018 (tmt170) cc_final: 0.4900 (ttm170) REVERT: U 50 LEU cc_start: 0.6604 (mp) cc_final: 0.6160 (mp) REVERT: W 14 GLN cc_start: 0.6976 (mm-40) cc_final: 0.6757 (mp10) REVERT: W 32 GLU cc_start: 0.6451 (OUTLIER) cc_final: 0.6200 (pt0) REVERT: Y 74 TYR cc_start: 0.8067 (OUTLIER) cc_final: 0.7663 (m-80) REVERT: a 78 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.8135 (mp) REVERT: b 1 MET cc_start: 0.3927 (OUTLIER) cc_final: 0.3002 (ptt) REVERT: b 5 TRP cc_start: 0.8303 (OUTLIER) cc_final: 0.7621 (m-90) REVERT: h 30 GLU cc_start: 0.7577 (mp0) cc_final: 0.7294 (mp0) REVERT: l 37 TYR cc_start: 0.7878 (p90) cc_final: 0.7484 (p90) REVERT: m 355 TYR cc_start: 0.7502 (m-80) cc_final: 0.7200 (m-10) REVERT: m 472 GLU cc_start: 0.4488 (OUTLIER) cc_final: 0.2746 (mp0) REVERT: n 215 PHE cc_start: 0.8132 (OUTLIER) cc_final: 0.7560 (m-80) REVERT: n 233 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8737 (mp) REVERT: o 98 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8870 (mt) REVERT: o 102 PHE cc_start: 0.8174 (OUTLIER) cc_final: 0.7499 (t80) REVERT: o 204 HIS cc_start: 0.3900 (OUTLIER) cc_final: 0.3499 (t-90) REVERT: p 31 ILE cc_start: 0.8327 (OUTLIER) cc_final: 0.8075 (mm) REVERT: q 424 GLN cc_start: 0.8467 (mt0) cc_final: 0.8224 (mt0) REVERT: r 248 GLU cc_start: 0.7828 (OUTLIER) cc_final: 0.7401 (mp0) REVERT: s 50 ILE cc_start: 0.5661 (OUTLIER) cc_final: 0.5432 (tt) REVERT: s 69 MET cc_start: 0.5829 (mtt) cc_final: 0.5305 (tmm) REVERT: t 99 PHE cc_start: 0.7644 (OUTLIER) cc_final: 0.6614 (m-10) REVERT: u 63 LEU cc_start: 0.8470 (OUTLIER) cc_final: 0.8008 (pt) REVERT: u 104 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.6995 (tm-30) REVERT: v 26 ASN cc_start: 0.2738 (OUTLIER) cc_final: 0.2032 (m-40) REVERT: v 161 PHE cc_start: 0.5217 (OUTLIER) cc_final: 0.4586 (m-10) REVERT: v 192 ASP cc_start: 0.6631 (OUTLIER) cc_final: 0.6246 (m-30) REVERT: v 221 ILE cc_start: 0.5227 (OUTLIER) cc_final: 0.4726 (mm) REVERT: w 77 VAL cc_start: 0.5686 (OUTLIER) cc_final: 0.5472 (t) REVERT: x 151 PHE cc_start: 0.4983 (OUTLIER) cc_final: 0.4509 (m-80) REVERT: x 211 ARG cc_start: 0.4563 (OUTLIER) cc_final: 0.3932 (mtt-85) REVERT: x 383 MET cc_start: 0.5413 (OUTLIER) cc_final: 0.4323 (mmm) REVERT: y 197 MET cc_start: 0.8050 (ppp) cc_final: 0.7428 (ppp) outliers start: 610 outliers final: 435 residues processed: 1578 average time/residue: 1.3440 time to fit residues: 3775.8967 Evaluate side-chains 1492 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 478 poor density : 1014 time to evaluate : 8.478 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 55 THR Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 115 LEU Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 129 VAL Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 227 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 331 LYS Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 492 THR Chi-restraints excluded: chain 4 residue 500 VAL Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 83 ARG Chi-restraints excluded: chain 5 residue 98 LYS Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL 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 137 ILE Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 237 LYS Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 266 ARG Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 136 LEU Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 15 ARG Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 116 ASP Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 218 ARG Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 77 GLN Chi-restraints excluded: chain G residue 81 THR Chi-restraints excluded: chain G residue 147 LYS Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 249 ARG Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 51 GLN Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 13 ARG Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 37 GLN Chi-restraints excluded: chain I residue 39 LEU Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 152 ASP Chi-restraints excluded: chain K residue 154 ILE Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain K residue 216 GLU Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain K residue 288 VAL Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 122 LYS Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 120 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 15 GLN Chi-restraints excluded: chain N residue 49 ARG Chi-restraints excluded: chain N residue 50 ARG Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 88 VAL Chi-restraints excluded: chain O residue 138 LEU Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 153 VAL 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 87 SER Chi-restraints excluded: chain P residue 94 LEU Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 134 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 93 VAL Chi-restraints excluded: chain T residue 95 HIS Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 37 LEU Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 105 LEU Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 32 GLU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 49 ARG Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 63 SER Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 69 SER Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 87 LEU Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 74 VAL Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 173 CYS Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 413 ASN Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 559 VAL Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 104 LEU Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 109 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain j residue 33 THR Chi-restraints excluded: chain j residue 69 HIS Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 68 SER Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 57 ARG Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 115 MET Chi-restraints excluded: chain m residue 116 SER Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 181 LEU Chi-restraints excluded: chain m residue 194 TRP Chi-restraints excluded: chain m residue 219 ILE Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 381 ASP Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 419 SER Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain n residue 117 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 215 PHE Chi-restraints excluded: chain n residue 233 LEU Chi-restraints excluded: chain n residue 264 LEU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 458 SER Chi-restraints excluded: chain o residue 98 LEU Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 40 SER Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 415 LEU Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 132 GLU Chi-restraints excluded: chain r residue 136 VAL Chi-restraints excluded: chain r residue 150 MET Chi-restraints excluded: chain r residue 152 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 50 ILE Chi-restraints excluded: chain s residue 60 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 79 SER Chi-restraints excluded: chain t residue 99 PHE Chi-restraints excluded: chain t residue 104 THR Chi-restraints excluded: chain t residue 134 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 210 LYS Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 63 LEU Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 104 GLU Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 92 SER Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 144 GLN Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 192 ASP Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain v residue 243 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 37 ASN Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 203 THR Chi-restraints excluded: chain x residue 211 ARG Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 255 SER Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 280 SER Chi-restraints excluded: chain x residue 301 VAL Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 379 ASP Chi-restraints excluded: chain x residue 383 MET Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 443 HIS Chi-restraints excluded: chain x residue 463 SER Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 490 TYR Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 51 THR Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 109 CYS Chi-restraints excluded: chain y residue 112 ASP Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 137 VAL Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 208 LEU Chi-restraints excluded: chain z residue 6 ARG Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 48 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1202 optimal weight: 20.0000 chunk 915 optimal weight: 6.9990 chunk 631 optimal weight: 8.9990 chunk 134 optimal weight: 7.9990 chunk 580 optimal weight: 7.9990 chunk 817 optimal weight: 9.9990 chunk 1221 optimal weight: 0.9990 chunk 1293 optimal weight: 20.0000 chunk 638 optimal weight: 20.0000 chunk 1157 optimal weight: 5.9990 chunk 348 optimal weight: 5.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 GLN ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 106 GLN O 14 HIS ** P 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 47 ASN ** S 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 95 HIS W 74 GLN W 91 GLN W 199 GLN X 85 GLN ** Y 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 413 ASN b 440 ASN ** b 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 36 GLN k 10 GLN ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 238 GLN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 191 ASN ** x 180 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 443 HIS Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7912 moved from start: 0.1256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 163178 Z= 0.321 Angle : 0.692 13.101 236372 Z= 0.353 Chirality : 0.042 0.298 29107 Planarity : 0.005 0.075 17647 Dihedral : 23.903 179.944 63096 Min Nonbonded Distance : 1.814 Molprobity Statistics. All-atom Clashscore : 13.86 Ramachandran Plot: Outliers : 0.08 % Allowed : 10.52 % Favored : 89.40 % Rotamer: Outliers : 7.38 % Allowed : 23.92 % Favored : 68.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % Twisted Proline : 0.24 % Twisted General : 0.11 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.34 (0.08), residues: 10178 helix: -0.15 (0.08), residues: 3713 sheet: -1.73 (0.14), residues: 1228 loop : -2.65 (0.08), residues: 5237 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP x 263 HIS 0.013 0.001 HIS j 69 PHE 0.035 0.002 PHE x 127 TYR 0.025 0.002 TYR D 198 ARG 0.006 0.000 ARG C 288 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1728 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 655 poor density : 1073 time to evaluate : 8.842 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: 4 33 GLN cc_start: 0.3690 (tp-100) cc_final: 0.2411 (pp30) REVERT: 4 68 THR cc_start: 0.5534 (p) cc_final: 0.5029 (t) REVERT: 4 323 MET cc_start: 0.2894 (mmm) cc_final: 0.2233 (mmm) REVERT: 4 388 TYR cc_start: 0.7072 (m-80) cc_final: 0.6122 (m-80) REVERT: 4 443 VAL cc_start: 0.4826 (OUTLIER) cc_final: 0.4562 (m) REVERT: 4 571 GLU cc_start: 0.4512 (OUTLIER) cc_final: 0.2340 (pm20) REVERT: A 6 ARG cc_start: 0.7112 (ttt180) cc_final: 0.6377 (ttt-90) REVERT: A 15 ILE cc_start: 0.8538 (pt) cc_final: 0.8310 (pt) REVERT: B 237 LYS cc_start: 0.7818 (OUTLIER) cc_final: 0.7512 (pttp) REVERT: B 266 ARG cc_start: 0.9028 (OUTLIER) cc_final: 0.6696 (mmm-85) REVERT: C 104 LYS cc_start: 0.9018 (OUTLIER) cc_final: 0.8224 (mttm) REVERT: D 15 ARG cc_start: 0.3776 (OUTLIER) cc_final: 0.2868 (tmm160) REVERT: E 13 GLU cc_start: 0.7277 (mp0) cc_final: 0.6799 (mp0) REVERT: F 104 GLN cc_start: 0.8099 (mt0) cc_final: 0.7818 (mt0) REVERT: G 67 ILE cc_start: 0.8900 (OUTLIER) cc_final: 0.8690 (tt) REVERT: G 249 ARG cc_start: 0.5041 (OUTLIER) cc_final: 0.4675 (ptp-170) REVERT: H 105 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6748 (mm-30) REVERT: I 1 MET cc_start: 0.6684 (ttp) cc_final: 0.6399 (ttp) REVERT: I 8 ARG cc_start: 0.8206 (ttt180) cc_final: 0.7944 (ttt180) REVERT: I 13 ARG cc_start: 0.8368 (OUTLIER) cc_final: 0.8060 (mtt180) REVERT: L 27 ASP cc_start: 0.8437 (OUTLIER) cc_final: 0.7976 (p0) REVERT: L 46 ILE cc_start: 0.8939 (mm) cc_final: 0.8672 (mm) REVERT: N 49 ARG cc_start: 0.8787 (OUTLIER) cc_final: 0.7699 (ttt90) REVERT: N 96 ARG cc_start: 0.6700 (ttp-170) cc_final: 0.6491 (ttp-170) REVERT: N 159 ARG cc_start: 0.8710 (OUTLIER) cc_final: 0.7229 (ptp-170) REVERT: N 178 HIS cc_start: 0.7108 (p-80) cc_final: 0.6608 (p-80) REVERT: O 40 GLU cc_start: 0.7237 (tp30) cc_final: 0.7032 (tp30) REVERT: O 150 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7325 (tm-30) REVERT: P 94 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8771 (mp) REVERT: Q 41 ASP cc_start: 0.7791 (m-30) cc_final: 0.7079 (t0) REVERT: Q 46 LYS cc_start: 0.8729 (OUTLIER) cc_final: 0.8413 (mptt) REVERT: R 144 GLN cc_start: 0.7782 (tp-100) cc_final: 0.7513 (tp-100) REVERT: T 41 ASP cc_start: 0.5593 (t0) cc_final: 0.5119 (t0) REVERT: T 42 ILE cc_start: 0.8049 (pt) cc_final: 0.7687 (pt) REVERT: T 116 ARG cc_start: 0.6052 (tmt170) cc_final: 0.4950 (ttm170) REVERT: U 107 PHE cc_start: 0.4231 (m-10) cc_final: 0.3981 (m-10) REVERT: W 14 GLN cc_start: 0.6906 (mm-40) cc_final: 0.6673 (mp10) REVERT: W 32 GLU cc_start: 0.6435 (OUTLIER) cc_final: 0.6177 (pt0) REVERT: W 91 GLN cc_start: 0.5596 (OUTLIER) cc_final: 0.5363 (mt0) REVERT: W 161 LEU cc_start: 0.7368 (OUTLIER) cc_final: 0.6820 (pp) REVERT: X 133 LEU cc_start: 0.8029 (mm) cc_final: 0.7392 (mt) REVERT: Y 74 TYR cc_start: 0.8060 (OUTLIER) cc_final: 0.7655 (m-80) REVERT: a 78 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.8139 (mp) REVERT: a 84 GLU cc_start: 0.7302 (OUTLIER) cc_final: 0.7102 (mt-10) REVERT: b 1 MET cc_start: 0.3874 (OUTLIER) cc_final: 0.2953 (ptt) REVERT: b 5 TRP cc_start: 0.8295 (OUTLIER) cc_final: 0.7613 (m-90) REVERT: d 94 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7294 (pp20) REVERT: g 8 ARG cc_start: 0.9046 (OUTLIER) cc_final: 0.8779 (mtp180) REVERT: i 41 ARG cc_start: 0.8248 (OUTLIER) cc_final: 0.6903 (mmt-90) REVERT: l 37 TYR cc_start: 0.7874 (p90) cc_final: 0.7398 (p90) REVERT: m 472 GLU cc_start: 0.4426 (OUTLIER) cc_final: 0.2625 (mp0) REVERT: n 233 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8733 (mt) REVERT: n 365 PHE cc_start: 0.6696 (m-80) cc_final: 0.6488 (m-80) REVERT: n 377 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7211 (pp20) REVERT: o 98 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8892 (mt) REVERT: o 102 PHE cc_start: 0.8176 (OUTLIER) cc_final: 0.7500 (t80) REVERT: o 204 HIS cc_start: 0.3878 (OUTLIER) cc_final: 0.3507 (t-90) REVERT: p 31 ILE cc_start: 0.8329 (OUTLIER) cc_final: 0.8073 (mm) REVERT: q 424 GLN cc_start: 0.8463 (mt0) cc_final: 0.8215 (mt0) REVERT: r 37 GLU cc_start: 0.7298 (OUTLIER) cc_final: 0.6810 (tp30) REVERT: r 205 GLN cc_start: 0.7726 (OUTLIER) cc_final: 0.7474 (pt0) REVERT: r 248 GLU cc_start: 0.7819 (OUTLIER) cc_final: 0.7306 (mp0) REVERT: s 50 ILE cc_start: 0.5687 (OUTLIER) cc_final: 0.5438 (tt) REVERT: s 69 MET cc_start: 0.5720 (mtt) cc_final: 0.5287 (tmm) REVERT: t 99 PHE cc_start: 0.7648 (OUTLIER) cc_final: 0.6580 (m-10) REVERT: t 238 GLN cc_start: 0.7507 (OUTLIER) cc_final: 0.7293 (mt0) REVERT: u 63 LEU cc_start: 0.8467 (OUTLIER) cc_final: 0.8010 (pt) REVERT: u 104 GLU cc_start: 0.7387 (OUTLIER) cc_final: 0.7080 (tm-30) REVERT: v 26 ASN cc_start: 0.2685 (OUTLIER) cc_final: 0.2017 (m-40) REVERT: v 161 PHE cc_start: 0.5220 (OUTLIER) cc_final: 0.4577 (m-10) REVERT: v 168 GLU cc_start: 0.3111 (OUTLIER) cc_final: 0.1940 (tt0) REVERT: v 192 ASP cc_start: 0.6663 (OUTLIER) cc_final: 0.6199 (m-30) REVERT: v 221 ILE cc_start: 0.5392 (OUTLIER) cc_final: 0.4899 (mm) REVERT: x 151 PHE cc_start: 0.5011 (OUTLIER) cc_final: 0.4532 (m-80) REVERT: x 211 ARG cc_start: 0.4610 (OUTLIER) cc_final: 0.3919 (mtt-85) REVERT: x 383 MET cc_start: 0.5422 (OUTLIER) cc_final: 0.3981 (mmm) REVERT: x 500 ARG cc_start: 0.5185 (OUTLIER) cc_final: 0.4740 (mmt180) REVERT: y 197 MET cc_start: 0.8061 (ppp) cc_final: 0.7556 (ppp) outliers start: 655 outliers final: 488 residues processed: 1617 average time/residue: 1.2874 time to fit residues: 3693.3910 Evaluate side-chains 1557 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 538 poor density : 1019 time to evaluate : 8.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 45 LEU Chi-restraints excluded: chain 4 residue 55 THR Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 115 LEU Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 129 VAL Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 226 ILE Chi-restraints excluded: chain 4 residue 227 VAL Chi-restraints excluded: chain 4 residue 230 ILE Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 330 THR Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 483 ILE Chi-restraints excluded: chain 4 residue 492 THR Chi-restraints excluded: chain 4 residue 500 VAL Chi-restraints excluded: chain 4 residue 521 GLU Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 98 LYS Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL 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 137 ILE Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 237 LYS Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 266 ARG Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 110 ASN Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 15 ARG Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 116 ASP Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 232 ASP Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 218 ARG Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 81 THR Chi-restraints excluded: chain G residue 121 SER Chi-restraints excluded: chain G residue 147 LYS Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 249 ARG Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 51 GLN Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 76 ASP Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 13 ARG Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 39 LEU Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 115 LYS Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 154 ILE Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 242 THR Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain K residue 288 VAL Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 122 LYS Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 40 ASP Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 120 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 15 GLN Chi-restraints excluded: chain N residue 49 ARG Chi-restraints excluded: chain N residue 50 ARG Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 88 VAL Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 153 VAL Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 7 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 87 SER Chi-restraints excluded: chain P residue 94 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 150 VAL Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 134 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 93 VAL Chi-restraints excluded: chain T residue 124 VAL Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 105 LEU Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 32 GLU Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 63 SER Chi-restraints excluded: chain W residue 91 GLN Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 112 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 69 SER Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 83 ASP Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 84 GLU Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 144 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 19 ASP Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 74 VAL Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 173 CYS Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 256 LEU 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 372 VAL Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 441 VAL Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 559 VAL Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 44 ILE Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 104 LEU Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 94 GLU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 99 ASN Chi-restraints excluded: chain e residue 106 VAL Chi-restraints excluded: chain e residue 109 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 28 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 8 ARG Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 41 ARG Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain j residue 33 THR Chi-restraints excluded: chain j residue 69 HIS Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 68 SER Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 47 GLU Chi-restraints excluded: chain m residue 57 ARG Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 115 MET Chi-restraints excluded: chain m residue 116 SER Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 181 LEU Chi-restraints excluded: chain m residue 186 ASN Chi-restraints excluded: chain m residue 194 TRP Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 381 ASP Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 419 SER Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 117 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 233 LEU Chi-restraints excluded: chain n residue 264 LEU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 377 GLU Chi-restraints excluded: chain n residue 458 SER Chi-restraints excluded: chain o residue 98 LEU Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 131 SER Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain o residue 162 LEU Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 40 SER Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 271 ASP Chi-restraints excluded: chain q residue 415 LEU Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain r residue 37 GLU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 132 GLU Chi-restraints excluded: chain r residue 136 VAL Chi-restraints excluded: chain r residue 150 MET Chi-restraints excluded: chain r residue 152 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 205 GLN Chi-restraints excluded: chain r residue 208 MET Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 50 ILE Chi-restraints excluded: chain s residue 60 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 18 ILE Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 79 SER Chi-restraints excluded: chain t residue 99 PHE Chi-restraints excluded: chain t residue 104 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 210 LYS Chi-restraints excluded: chain t residue 238 GLN Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 251 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 63 LEU Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 104 GLU Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 92 SER Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 168 GLU Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 192 ASP Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain v residue 243 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 26 LEU Chi-restraints excluded: chain w residue 37 ASN Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 203 THR Chi-restraints excluded: chain x residue 211 ARG Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 255 SER Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 280 SER Chi-restraints excluded: chain x residue 301 VAL Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 379 ASP Chi-restraints excluded: chain x residue 383 MET Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 490 TYR Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain x residue 500 ARG Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 51 THR Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 71 LEU Chi-restraints excluded: chain y residue 77 THR Chi-restraints excluded: chain y residue 91 SER Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 109 CYS Chi-restraints excluded: chain y residue 112 ASP Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 129 ILE Chi-restraints excluded: chain y residue 137 VAL Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 199 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 208 LEU Chi-restraints excluded: chain z residue 6 ARG Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 48 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1077 optimal weight: 6.9990 chunk 734 optimal weight: 2.9990 chunk 18 optimal weight: 20.0000 chunk 962 optimal weight: 7.9990 chunk 533 optimal weight: 1.9990 chunk 1103 optimal weight: 9.9990 chunk 893 optimal weight: 0.9990 chunk 1 optimal weight: 8.9990 chunk 660 optimal weight: 6.9990 chunk 1160 optimal weight: 1.9990 chunk 326 optimal weight: 40.0000 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 77 GLN I 37 GLN J 109 HIS ** K 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 106 GLN ** P 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 47 ASN ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 74 GLN W 199 GLN b 413 ASN b 440 ASN ** b 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 556 ASN c 36 GLN l 33 ASN ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 300 GLN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 180 HIS ** x 319 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 443 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7866 moved from start: 0.1596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 163178 Z= 0.205 Angle : 0.629 12.484 236372 Z= 0.322 Chirality : 0.039 0.286 29107 Planarity : 0.004 0.057 17647 Dihedral : 23.811 179.827 63074 Min Nonbonded Distance : 1.858 Molprobity Statistics. All-atom Clashscore : 13.10 Ramachandran Plot: Outliers : 0.06 % Allowed : 9.75 % Favored : 90.19 % Rotamer: Outliers : 6.46 % Allowed : 25.23 % Favored : 68.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % 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: -2.02 (0.08), residues: 10178 helix: 0.13 (0.08), residues: 3730 sheet: -1.57 (0.14), residues: 1236 loop : -2.48 (0.08), residues: 5212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP J 162 HIS 0.009 0.001 HIS D 40 PHE 0.023 0.001 PHE D 160 TYR 0.029 0.002 TYR D 198 ARG 0.011 0.000 ARG x 134 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1676 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 573 poor density : 1103 time to evaluate : 8.867 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: 4 33 GLN cc_start: 0.3620 (tp-100) cc_final: 0.2464 (pp30) REVERT: 4 68 THR cc_start: 0.5644 (p) cc_final: 0.5144 (t) REVERT: 4 323 MET cc_start: 0.2800 (mmm) cc_final: 0.2126 (mmm) REVERT: 4 360 TYR cc_start: 0.4636 (m-80) cc_final: 0.2944 (m-80) REVERT: 4 443 VAL cc_start: 0.4757 (OUTLIER) cc_final: 0.4544 (m) REVERT: 4 571 GLU cc_start: 0.4425 (OUTLIER) cc_final: 0.2236 (pm20) REVERT: A 6 ARG cc_start: 0.7124 (ttt180) cc_final: 0.6309 (ttp-170) REVERT: B 171 LEU cc_start: 0.7966 (OUTLIER) cc_final: 0.7735 (tp) REVERT: B 266 ARG cc_start: 0.8934 (OUTLIER) cc_final: 0.6748 (mmm-85) REVERT: C 104 LYS cc_start: 0.9008 (OUTLIER) cc_final: 0.8211 (mttm) REVERT: D 40 HIS cc_start: 0.5877 (t-170) cc_final: 0.5674 (t-90) REVERT: D 196 ARG cc_start: 0.4151 (OUTLIER) cc_final: 0.3915 (ttt180) REVERT: F 104 GLN cc_start: 0.8081 (mt0) cc_final: 0.7823 (mt0) REVERT: G 41 GLN cc_start: 0.7932 (mm-40) cc_final: 0.7552 (mm-40) REVERT: G 67 ILE cc_start: 0.8887 (OUTLIER) cc_final: 0.8676 (tt) REVERT: G 134 TYR cc_start: 0.7913 (p90) cc_final: 0.7664 (p90) REVERT: G 249 ARG cc_start: 0.4953 (OUTLIER) cc_final: 0.4583 (ptp-170) REVERT: H 105 GLU cc_start: 0.6929 (mm-30) cc_final: 0.6704 (mm-30) REVERT: I 1 MET cc_start: 0.6535 (ttp) cc_final: 0.6270 (ttp) REVERT: I 8 ARG cc_start: 0.8177 (ttt180) cc_final: 0.7876 (ttt180) REVERT: K 247 HIS cc_start: 0.4683 (m90) cc_final: 0.4475 (m-70) REVERT: L 46 ILE cc_start: 0.8806 (mm) cc_final: 0.8543 (mm) REVERT: N 159 ARG cc_start: 0.8626 (OUTLIER) cc_final: 0.7145 (ptp-170) REVERT: N 178 HIS cc_start: 0.7036 (p-80) cc_final: 0.6562 (p-80) REVERT: O 40 GLU cc_start: 0.7199 (tp30) cc_final: 0.6985 (tp30) REVERT: P 94 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8775 (mp) REVERT: P 126 ARG cc_start: 0.8038 (mtt-85) cc_final: 0.7758 (mtt180) REVERT: Q 41 ASP cc_start: 0.7766 (m-30) cc_final: 0.7188 (t0) REVERT: Q 46 LYS cc_start: 0.8711 (OUTLIER) cc_final: 0.8455 (mptp) REVERT: R 144 GLN cc_start: 0.7787 (tp-100) cc_final: 0.7539 (tp-100) REVERT: T 90 ASN cc_start: 0.7355 (OUTLIER) cc_final: 0.7108 (t0) REVERT: T 116 ARG cc_start: 0.5938 (tmt170) cc_final: 0.5230 (tpp80) REVERT: U 50 LEU cc_start: 0.6605 (mp) cc_final: 0.6110 (mp) REVERT: U 107 PHE cc_start: 0.4176 (m-10) cc_final: 0.3939 (m-10) REVERT: W 14 GLN cc_start: 0.6850 (mm-40) cc_final: 0.6633 (mp10) REVERT: W 29 GLU cc_start: 0.7278 (mt-10) cc_final: 0.6768 (mm-30) REVERT: W 161 LEU cc_start: 0.7327 (OUTLIER) cc_final: 0.6793 (pp) REVERT: Y 74 TYR cc_start: 0.8039 (OUTLIER) cc_final: 0.7748 (m-80) REVERT: a 78 LEU cc_start: 0.8391 (OUTLIER) cc_final: 0.8136 (mp) REVERT: b 1 MET cc_start: 0.3850 (OUTLIER) cc_final: 0.2959 (ptt) REVERT: b 5 TRP cc_start: 0.8241 (OUTLIER) cc_final: 0.7604 (m-90) REVERT: b 535 MET cc_start: 0.6512 (tpt) cc_final: 0.6054 (tpt) REVERT: d 94 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7026 (pp20) REVERT: g 14 ASN cc_start: 0.8698 (t0) cc_final: 0.8057 (t0) REVERT: i 60 LEU cc_start: 0.8276 (OUTLIER) cc_final: 0.8038 (tt) REVERT: j 72 ARG cc_start: 0.8629 (OUTLIER) cc_final: 0.8245 (ptt90) REVERT: l 37 TYR cc_start: 0.7812 (p90) cc_final: 0.7354 (p90) REVERT: m 120 GLU cc_start: 0.4426 (OUTLIER) cc_final: 0.4057 (pm20) REVERT: m 149 ARG cc_start: 0.7260 (mtm-85) cc_final: 0.7022 (ptp-170) REVERT: m 472 GLU cc_start: 0.4497 (OUTLIER) cc_final: 0.2620 (mp0) REVERT: n 215 PHE cc_start: 0.8061 (OUTLIER) cc_final: 0.7482 (m-80) REVERT: n 404 MET cc_start: 0.6249 (tpp) cc_final: 0.5772 (mmt) REVERT: o 102 PHE cc_start: 0.8149 (OUTLIER) cc_final: 0.7484 (t80) REVERT: q 424 GLN cc_start: 0.8391 (mt0) cc_final: 0.8181 (mt0) REVERT: r 37 GLU cc_start: 0.7266 (OUTLIER) cc_final: 0.6769 (tp30) REVERT: r 205 GLN cc_start: 0.7570 (OUTLIER) cc_final: 0.7367 (pt0) REVERT: r 248 GLU cc_start: 0.7759 (OUTLIER) cc_final: 0.7257 (mp0) REVERT: s 69 MET cc_start: 0.5677 (mtt) cc_final: 0.5122 (tmm) REVERT: t 99 PHE cc_start: 0.7613 (OUTLIER) cc_final: 0.6614 (m-10) REVERT: u 104 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.7071 (tm-30) REVERT: v 26 ASN cc_start: 0.2647 (OUTLIER) cc_final: 0.2013 (m-40) REVERT: v 87 MET cc_start: 0.5189 (mtt) cc_final: 0.4708 (mtm) REVERT: v 161 PHE cc_start: 0.5226 (OUTLIER) cc_final: 0.4593 (m-10) REVERT: v 168 GLU cc_start: 0.3096 (OUTLIER) cc_final: 0.1929 (tt0) REVERT: v 192 ASP cc_start: 0.6571 (OUTLIER) cc_final: 0.6083 (m-30) REVERT: v 221 ILE cc_start: 0.5351 (OUTLIER) cc_final: 0.4878 (mm) REVERT: w 132 MET cc_start: 0.6243 (tpp) cc_final: 0.5907 (mpp) REVERT: x 151 PHE cc_start: 0.5119 (OUTLIER) cc_final: 0.4660 (m-80) REVERT: x 211 ARG cc_start: 0.4427 (OUTLIER) cc_final: 0.3709 (mtt-85) REVERT: x 354 LYS cc_start: 0.6667 (OUTLIER) cc_final: 0.6084 (tmmt) REVERT: x 398 MET cc_start: 0.5475 (ppp) cc_final: 0.4746 (ppp) outliers start: 573 outliers final: 423 residues processed: 1575 average time/residue: 1.2687 time to fit residues: 3530.6796 Evaluate side-chains 1499 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 460 poor density : 1039 time to evaluate : 8.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 55 THR Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 115 LEU Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 230 ILE Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 330 THR Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 483 ILE Chi-restraints excluded: chain 4 residue 521 GLU Chi-restraints excluded: chain 4 residue 548 SER Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 83 ARG Chi-restraints excluded: chain 5 residue 98 LYS Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL 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 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 266 ARG Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 136 LEU Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 99 TYR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 193 GLU Chi-restraints excluded: chain D residue 196 ARG Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 218 ARG Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 77 GLN Chi-restraints excluded: chain G residue 121 SER Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 173 MET Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 249 ARG Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 51 GLN Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 76 ASP Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 11 THR Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 37 GLN Chi-restraints excluded: chain I residue 39 LEU Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 115 LYS Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 242 THR Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 122 LYS Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 50 ARG Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 81 TYR Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 88 VAL 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 87 SER Chi-restraints excluded: chain P residue 94 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 Q residue 46 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 63 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 134 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 90 ASN Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 24 GLU Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 112 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 83 ASP Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain Z residue 87 LEU Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 144 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 173 CYS Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 559 VAL Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 584 ARG Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 44 ILE Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 104 LEU Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 94 GLU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 109 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 28 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain j residue 33 THR Chi-restraints excluded: chain j residue 72 ARG Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 68 SER Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 43 THR Chi-restraints excluded: chain m residue 47 GLU Chi-restraints excluded: chain m residue 57 ARG Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 116 SER Chi-restraints excluded: chain m residue 120 GLU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 181 LEU Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 415 THR Chi-restraints excluded: chain m residue 419 SER Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 117 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 215 PHE Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 458 SER Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 131 SER Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain o residue 191 LYS Chi-restraints excluded: chain p residue 40 SER Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain q residue 450 THR Chi-restraints excluded: chain r residue 37 GLU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 132 GLU Chi-restraints excluded: chain r residue 150 MET Chi-restraints excluded: chain r residue 152 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 163 ARG Chi-restraints excluded: chain r residue 184 VAL Chi-restraints excluded: chain r residue 205 GLN Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain s residue 12 SER Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 60 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 18 ILE Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 99 PHE Chi-restraints excluded: chain t residue 104 THR Chi-restraints excluded: chain t residue 134 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 210 LYS Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain t residue 310 ILE Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 104 GLU Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 92 SER Chi-restraints excluded: chain v residue 113 MET Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 168 GLU Chi-restraints excluded: chain v residue 192 ASP Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain v residue 243 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 26 LEU Chi-restraints excluded: chain w residue 37 ASN Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 211 ARG Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 255 SER Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 280 SER Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 354 LYS Chi-restraints excluded: chain x residue 379 ASP Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 490 TYR Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 51 THR Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 112 ASP Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 129 ILE Chi-restraints excluded: chain y residue 137 VAL Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 48 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 435 optimal weight: 6.9990 chunk 1164 optimal weight: 20.0000 chunk 255 optimal weight: 30.0000 chunk 759 optimal weight: 5.9990 chunk 319 optimal weight: 50.0000 chunk 1294 optimal weight: 30.0000 chunk 1074 optimal weight: 20.0000 chunk 599 optimal weight: 5.9990 chunk 107 optimal weight: 7.9990 chunk 428 optimal weight: 9.9990 chunk 679 optimal weight: 7.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 231 HIS G 77 GLN ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 165 GLN ** K 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 106 GLN O 14 HIS ** P 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 68 GLN ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 199 GLN ** Z 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 440 ASN ** b 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 36 GLN e 88 HIS g 52 GLN ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 33 HIS r 96 GLN ** t 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 238 GLN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 157 GLN ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 443 HIS ** y 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7923 moved from start: 0.1367 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.070 163178 Z= 0.389 Angle : 0.723 12.464 236372 Z= 0.367 Chirality : 0.044 0.347 29107 Planarity : 0.005 0.057 17647 Dihedral : 23.820 179.848 63028 Min Nonbonded Distance : 1.809 Molprobity Statistics. All-atom Clashscore : 13.85 Ramachandran Plot: Outliers : 0.09 % Allowed : 11.10 % Favored : 88.81 % Rotamer: Outliers : 7.66 % Allowed : 24.50 % Favored : 67.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % 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: -2.12 (0.08), residues: 10178 helix: 0.02 (0.08), residues: 3730 sheet: -1.56 (0.14), residues: 1220 loop : -2.52 (0.08), residues: 5228 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP J 162 HIS 0.007 0.001 HIS D 40 PHE 0.035 0.002 PHE x 127 TYR 0.037 0.002 TYR D 198 ARG 0.009 0.000 ARG P 82 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1716 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 679 poor density : 1037 time to evaluate : 8.431 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: 4 33 GLN cc_start: 0.3596 (tp-100) cc_final: 0.2343 (pp30) REVERT: 4 68 THR cc_start: 0.5501 (p) cc_final: 0.5046 (t) REVERT: 4 323 MET cc_start: 0.3065 (mmm) cc_final: 0.2313 (mmm) REVERT: 4 331 LYS cc_start: 0.5259 (pttm) cc_final: 0.5059 (pttm) REVERT: 4 360 TYR cc_start: 0.4697 (m-80) cc_final: 0.2953 (m-80) REVERT: 4 443 VAL cc_start: 0.4828 (OUTLIER) cc_final: 0.4577 (m) REVERT: 4 571 GLU cc_start: 0.4456 (OUTLIER) cc_final: 0.2318 (pm20) REVERT: A 6 ARG cc_start: 0.7208 (ttt180) cc_final: 0.6373 (ttp-170) REVERT: B 171 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7840 (tp) REVERT: B 237 LYS cc_start: 0.7790 (OUTLIER) cc_final: 0.7516 (pttp) REVERT: B 266 ARG cc_start: 0.9049 (OUTLIER) cc_final: 0.6746 (mmm-85) REVERT: C 104 LYS cc_start: 0.9046 (OUTLIER) cc_final: 0.8253 (mttm) REVERT: D 15 ARG cc_start: 0.3768 (OUTLIER) cc_final: 0.2969 (tmm160) REVERT: E 133 GLU cc_start: 0.6134 (pm20) cc_final: 0.5653 (pm20) REVERT: F 104 GLN cc_start: 0.8124 (mt0) cc_final: 0.7872 (mt0) REVERT: G 67 ILE cc_start: 0.8899 (OUTLIER) cc_final: 0.8685 (tt) REVERT: G 249 ARG cc_start: 0.5033 (OUTLIER) cc_final: 0.4678 (ptp-170) REVERT: H 105 GLU cc_start: 0.6998 (mm-30) cc_final: 0.6752 (mm-30) REVERT: I 1 MET cc_start: 0.6678 (ttp) cc_final: 0.6366 (ttp) REVERT: I 8 ARG cc_start: 0.8243 (ttt180) cc_final: 0.7925 (ttt180) REVERT: J 125 MET cc_start: 0.5366 (mmp) cc_final: 0.4822 (mmt) REVERT: L 27 ASP cc_start: 0.8463 (OUTLIER) cc_final: 0.8028 (p0) REVERT: N 178 HIS cc_start: 0.7061 (p-80) cc_final: 0.6568 (p-80) REVERT: O 40 GLU cc_start: 0.7260 (tp30) cc_final: 0.7059 (tp30) REVERT: P 94 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8808 (mp) REVERT: P 126 ARG cc_start: 0.8083 (mtt-85) cc_final: 0.7800 (mtt180) REVERT: Q 41 ASP cc_start: 0.7809 (m-30) cc_final: 0.7098 (t0) REVERT: Q 46 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8372 (mptt) REVERT: R 144 GLN cc_start: 0.7749 (tp-100) cc_final: 0.7505 (tp-100) REVERT: T 41 ASP cc_start: 0.5659 (t0) cc_final: 0.5135 (t0) REVERT: T 90 ASN cc_start: 0.7395 (OUTLIER) cc_final: 0.7187 (t0) REVERT: T 116 ARG cc_start: 0.6123 (OUTLIER) cc_final: 0.5038 (ttm170) REVERT: U 50 LEU cc_start: 0.6723 (mp) cc_final: 0.6503 (mp) REVERT: U 107 PHE cc_start: 0.4273 (m-10) cc_final: 0.4060 (m-10) REVERT: W 14 GLN cc_start: 0.6914 (mm-40) cc_final: 0.6690 (mp10) REVERT: W 32 GLU cc_start: 0.6597 (OUTLIER) cc_final: 0.6348 (pt0) REVERT: W 161 LEU cc_start: 0.7447 (OUTLIER) cc_final: 0.6978 (pp) REVERT: Y 74 TYR cc_start: 0.8096 (OUTLIER) cc_final: 0.7655 (m-80) REVERT: a 78 LEU cc_start: 0.8422 (OUTLIER) cc_final: 0.8164 (mp) REVERT: b 1 MET cc_start: 0.4040 (OUTLIER) cc_final: 0.2896 (ptt) REVERT: b 5 TRP cc_start: 0.8335 (OUTLIER) cc_final: 0.7649 (m-90) REVERT: b 435 ILE cc_start: 0.7947 (OUTLIER) cc_final: 0.7727 (tt) REVERT: d 94 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7390 (pp20) REVERT: h 93 THR cc_start: 0.9195 (OUTLIER) cc_final: 0.8972 (p) REVERT: i 60 LEU cc_start: 0.8276 (OUTLIER) cc_final: 0.8049 (tt) REVERT: l 37 TYR cc_start: 0.7893 (p90) cc_final: 0.7467 (p90) REVERT: m 472 GLU cc_start: 0.4510 (OUTLIER) cc_final: 0.2607 (mp0) REVERT: n 215 PHE cc_start: 0.8147 (OUTLIER) cc_final: 0.7544 (m-80) REVERT: n 251 LYS cc_start: 0.7334 (OUTLIER) cc_final: 0.6411 (mtmm) REVERT: n 377 GLU cc_start: 0.7884 (OUTLIER) cc_final: 0.7300 (pp20) REVERT: o 102 PHE cc_start: 0.8197 (OUTLIER) cc_final: 0.7622 (t80) REVERT: o 204 HIS cc_start: 0.3742 (OUTLIER) cc_final: 0.3074 (t70) REVERT: q 424 GLN cc_start: 0.8465 (mt0) cc_final: 0.8228 (mt0) REVERT: r 37 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.6848 (tp30) REVERT: r 248 GLU cc_start: 0.7808 (OUTLIER) cc_final: 0.7302 (mp0) REVERT: s 50 ILE cc_start: 0.5866 (OUTLIER) cc_final: 0.5549 (tt) REVERT: s 69 MET cc_start: 0.5995 (mtt) cc_final: 0.5296 (tmm) REVERT: t 99 PHE cc_start: 0.7748 (OUTLIER) cc_final: 0.6672 (m-10) REVERT: t 238 GLN cc_start: 0.7305 (OUTLIER) cc_final: 0.6934 (mt0) REVERT: u 63 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8004 (pt) REVERT: u 104 GLU cc_start: 0.7401 (OUTLIER) cc_final: 0.7126 (tm-30) REVERT: v 26 ASN cc_start: 0.2580 (OUTLIER) cc_final: 0.1935 (m-40) REVERT: v 128 PHE cc_start: 0.4557 (t80) cc_final: 0.4156 (t80) REVERT: v 161 PHE cc_start: 0.5263 (OUTLIER) cc_final: 0.4613 (m-10) REVERT: v 168 GLU cc_start: 0.3115 (OUTLIER) cc_final: 0.1953 (tt0) REVERT: v 192 ASP cc_start: 0.6686 (OUTLIER) cc_final: 0.6218 (m-30) REVERT: v 221 ILE cc_start: 0.5405 (OUTLIER) cc_final: 0.4916 (mm) REVERT: w 132 MET cc_start: 0.6240 (tpp) cc_final: 0.5965 (mpp) REVERT: x 151 PHE cc_start: 0.4971 (OUTLIER) cc_final: 0.4545 (m-80) REVERT: x 211 ARG cc_start: 0.4486 (OUTLIER) cc_final: 0.3874 (mtt-85) REVERT: x 354 LYS cc_start: 0.6829 (OUTLIER) cc_final: 0.6289 (tmmt) REVERT: x 426 ILE cc_start: 0.4835 (OUTLIER) cc_final: 0.4632 (mm) outliers start: 679 outliers final: 527 residues processed: 1607 average time/residue: 1.4229 time to fit residues: 4105.3976 Evaluate side-chains 1585 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 573 poor density : 1012 time to evaluate : 8.654 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 55 THR Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 85 ASN Chi-restraints excluded: chain 4 residue 115 LEU Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 129 VAL Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 230 ILE Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 330 THR Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 483 ILE Chi-restraints excluded: chain 4 residue 492 THR Chi-restraints excluded: chain 4 residue 500 VAL Chi-restraints excluded: chain 4 residue 521 GLU Chi-restraints excluded: chain 4 residue 548 SER Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 59 GLU Chi-restraints excluded: chain 5 residue 98 LYS Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL 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 137 ILE Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 237 LYS Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 260 VAL Chi-restraints excluded: chain B residue 266 ARG Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 136 LEU Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 15 ARG Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 99 TYR Chi-restraints excluded: chain D residue 116 ASP Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 193 GLU Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 232 ASP Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 218 ARG Chi-restraints excluded: chain F residue 242 SER Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 77 GLN Chi-restraints excluded: chain G residue 81 THR Chi-restraints excluded: chain G residue 121 SER Chi-restraints excluded: chain G residue 147 LYS Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 249 ARG Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 51 GLN Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 76 ASP Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 11 THR Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 39 LEU Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 109 HIS Chi-restraints excluded: chain J residue 115 LYS Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 154 ILE Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 242 THR Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 122 LYS Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 40 ASP Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 120 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 81 TYR Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 88 VAL Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 153 VAL Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 7 THR 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 87 SER Chi-restraints excluded: chain P residue 94 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 150 VAL Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 63 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain Q residue 137 THR Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 134 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 90 ASN Chi-restraints excluded: chain T residue 93 VAL Chi-restraints excluded: chain T residue 116 ARG Chi-restraints excluded: chain T residue 124 VAL Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 13 ILE Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 32 GLU Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 63 SER Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 112 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 175 ILE Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 18 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 69 SER Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 70 ILE Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 83 ASP Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 144 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 19 ASP Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 81 LEU Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 173 CYS Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain b residue 285 VAL Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 559 VAL Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 566 VAL Chi-restraints excluded: chain b residue 584 ARG Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 44 ILE Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 54 SER Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 104 LEU Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 94 GLU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 99 ASN Chi-restraints excluded: chain e residue 106 VAL Chi-restraints excluded: chain e residue 109 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 28 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 69 LEU Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain j residue 33 THR Chi-restraints excluded: chain j residue 72 ARG Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 68 SER Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 43 THR Chi-restraints excluded: chain m residue 47 GLU Chi-restraints excluded: chain m residue 57 ARG Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 116 SER Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 181 LEU Chi-restraints excluded: chain m residue 186 ASN Chi-restraints excluded: chain m residue 194 TRP Chi-restraints excluded: chain m residue 195 THR Chi-restraints excluded: chain m residue 219 ILE Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 317 SER Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 381 ASP Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 415 THR Chi-restraints excluded: chain m residue 419 SER Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 117 ILE Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 215 PHE Chi-restraints excluded: chain n residue 251 LYS Chi-restraints excluded: chain n residue 264 LEU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 377 GLU Chi-restraints excluded: chain n residue 417 LEU Chi-restraints excluded: chain n residue 458 SER Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 131 SER Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 141 ASN Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain o residue 191 LYS Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain p residue 40 SER Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 271 ASP Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain q residue 450 THR Chi-restraints excluded: chain r residue 37 GLU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 136 VAL Chi-restraints excluded: chain r residue 150 MET Chi-restraints excluded: chain r residue 152 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 163 ARG Chi-restraints excluded: chain r residue 173 ARG Chi-restraints excluded: chain r residue 184 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 208 MET Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 50 ILE Chi-restraints excluded: chain s residue 60 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 18 ILE Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 79 SER Chi-restraints excluded: chain t residue 99 PHE Chi-restraints excluded: chain t residue 104 THR Chi-restraints excluded: chain t residue 134 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 210 LYS Chi-restraints excluded: chain t residue 238 GLN Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 63 LEU Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 104 GLU Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 92 SER Chi-restraints excluded: chain v residue 113 MET Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 168 GLU Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 192 ASP Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain v residue 243 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 26 LEU Chi-restraints excluded: chain w residue 37 ASN Chi-restraints excluded: chain w residue 53 LEU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 98 ASP Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain w residue 188 VAL Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 203 THR Chi-restraints excluded: chain x residue 211 ARG Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 280 SER Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 354 LYS Chi-restraints excluded: chain x residue 379 ASP Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 426 ILE Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 490 TYR Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 51 THR Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 71 LEU Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 91 SER Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 107 VAL Chi-restraints excluded: chain y residue 109 CYS Chi-restraints excluded: chain y residue 112 ASP Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 137 VAL Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 187 ASN Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 208 LEU Chi-restraints excluded: chain z residue 6 ARG Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 48 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1248 optimal weight: 0.6980 chunk 145 optimal weight: 10.0000 chunk 737 optimal weight: 0.5980 chunk 945 optimal weight: 20.0000 chunk 732 optimal weight: 1.9990 chunk 1089 optimal weight: 6.9990 chunk 722 optimal weight: 3.9990 chunk 1289 optimal weight: 6.9990 chunk 807 optimal weight: 7.9990 chunk 786 optimal weight: 8.9990 chunk 595 optimal weight: 20.0000 overall best weight: 2.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 102 GLN L 106 GLN ** P 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 54 HIS W 74 GLN W 199 GLN ** b 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 440 ASN ** b 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 36 GLN l 33 ASN ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 199 ASN r 96 GLN t 238 GLN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 191 ASN ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 402 GLN x 443 HIS z 10 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7856 moved from start: 0.1768 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.099 163178 Z= 0.200 Angle : 0.625 12.492 236372 Z= 0.320 Chirality : 0.039 0.329 29107 Planarity : 0.004 0.057 17647 Dihedral : 23.750 179.890 63020 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 12.84 Ramachandran Plot: Outliers : 0.05 % Allowed : 9.16 % Favored : 90.79 % Rotamer: Outliers : 6.09 % Allowed : 25.94 % Favored : 67.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % Twisted Proline : 0.24 % Twisted General : 0.09 % 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: -1.81 (0.08), residues: 10178 helix: 0.31 (0.09), residues: 3727 sheet: -1.49 (0.14), residues: 1248 loop : -2.34 (0.08), residues: 5203 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP x 263 HIS 0.008 0.001 HIS U 40 PHE 0.022 0.001 PHE u 120 TYR 0.033 0.002 TYR c 27 ARG 0.007 0.000 ARG C 288 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1631 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 540 poor density : 1091 time to evaluate : 8.654 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: 4 33 GLN cc_start: 0.3604 (tp-100) cc_final: 0.2501 (pp30) REVERT: 4 68 THR cc_start: 0.5496 (p) cc_final: 0.5139 (t) REVERT: 4 323 MET cc_start: 0.2830 (mmm) cc_final: 0.2072 (mmm) REVERT: 4 331 LYS cc_start: 0.5311 (pttm) cc_final: 0.5061 (pttm) REVERT: 4 360 TYR cc_start: 0.4717 (m-80) cc_final: 0.2998 (m-80) REVERT: 4 379 LEU cc_start: 0.4782 (OUTLIER) cc_final: 0.4537 (mm) REVERT: 4 388 TYR cc_start: 0.7008 (m-80) cc_final: 0.5999 (m-80) REVERT: 4 443 VAL cc_start: 0.4760 (OUTLIER) cc_final: 0.4542 (m) REVERT: 4 571 GLU cc_start: 0.4254 (OUTLIER) cc_final: 0.2131 (pm20) REVERT: A 6 ARG cc_start: 0.7107 (ttt180) cc_final: 0.6446 (ttt180) REVERT: B 214 MET cc_start: 0.7755 (mtp) cc_final: 0.7554 (ttt) REVERT: B 266 ARG cc_start: 0.8931 (OUTLIER) cc_final: 0.6782 (mmm-85) REVERT: C 104 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8232 (mttm) REVERT: D 15 ARG cc_start: 0.3501 (OUTLIER) cc_final: 0.2592 (tmm160) REVERT: F 104 GLN cc_start: 0.8076 (mt0) cc_final: 0.7825 (mt0) REVERT: G 41 GLN cc_start: 0.7932 (mm-40) cc_final: 0.7557 (mm-40) REVERT: G 67 ILE cc_start: 0.8880 (OUTLIER) cc_final: 0.8668 (tt) REVERT: G 134 TYR cc_start: 0.7898 (p90) cc_final: 0.7654 (p90) REVERT: G 249 ARG cc_start: 0.4988 (OUTLIER) cc_final: 0.4636 (ptp-170) REVERT: H 105 GLU cc_start: 0.6926 (mm-30) cc_final: 0.6709 (mm-30) REVERT: I 1 MET cc_start: 0.6495 (ttp) cc_final: 0.6219 (ttp) REVERT: I 8 ARG cc_start: 0.8216 (ttt180) cc_final: 0.7906 (ttt180) REVERT: J 125 MET cc_start: 0.5210 (mmp) cc_final: 0.4532 (mpp) REVERT: K 99 LEU cc_start: 0.8232 (mt) cc_final: 0.7885 (mp) REVERT: K 247 HIS cc_start: 0.4707 (m90) cc_final: 0.4452 (m-70) REVERT: N 159 ARG cc_start: 0.8620 (OUTLIER) cc_final: 0.7121 (ptp-170) REVERT: N 178 HIS cc_start: 0.7035 (p-80) cc_final: 0.6559 (p-80) REVERT: O 40 GLU cc_start: 0.7228 (tp30) cc_final: 0.7024 (tp30) REVERT: P 94 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8720 (mp) REVERT: P 126 ARG cc_start: 0.7988 (mtt-85) cc_final: 0.7724 (mtt180) REVERT: Q 41 ASP cc_start: 0.7757 (m-30) cc_final: 0.7177 (t0) REVERT: Q 46 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8427 (mptp) REVERT: R 144 GLN cc_start: 0.7752 (tp-100) cc_final: 0.7509 (tp-100) REVERT: T 116 ARG cc_start: 0.5871 (tmt170) cc_final: 0.5238 (tpp80) REVERT: U 40 HIS cc_start: 0.7436 (m90) cc_final: 0.7130 (m90) REVERT: U 50 LEU cc_start: 0.6637 (mp) cc_final: 0.6386 (mp) REVERT: U 107 PHE cc_start: 0.4137 (m-10) cc_final: 0.3936 (m-10) REVERT: W 14 GLN cc_start: 0.6752 (mm-40) cc_final: 0.6522 (mp10) REVERT: W 29 GLU cc_start: 0.7096 (mt-10) cc_final: 0.6665 (mm-30) REVERT: W 161 LEU cc_start: 0.7413 (OUTLIER) cc_final: 0.6953 (pp) REVERT: Y 74 TYR cc_start: 0.8054 (OUTLIER) cc_final: 0.7829 (m-80) REVERT: a 78 LEU cc_start: 0.8386 (OUTLIER) cc_final: 0.8144 (mp) REVERT: b 1 MET cc_start: 0.3937 (OUTLIER) cc_final: 0.3058 (ptt) REVERT: b 5 TRP cc_start: 0.8249 (OUTLIER) cc_final: 0.7559 (m-90) REVERT: c 23 TYR cc_start: 0.7716 (p90) cc_final: 0.7504 (p90) REVERT: d 94 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7055 (pp20) REVERT: g 14 ASN cc_start: 0.8676 (t0) cc_final: 0.8028 (t0) REVERT: h 30 GLU cc_start: 0.7596 (mp0) cc_final: 0.7367 (mp0) REVERT: i 60 LEU cc_start: 0.8199 (OUTLIER) cc_final: 0.7968 (tt) REVERT: j 72 ARG cc_start: 0.8638 (OUTLIER) cc_final: 0.8260 (ptt90) REVERT: l 37 TYR cc_start: 0.7793 (p90) cc_final: 0.7346 (p90) REVERT: m 472 GLU cc_start: 0.4219 (OUTLIER) cc_final: 0.2350 (mp0) REVERT: n 215 PHE cc_start: 0.8057 (OUTLIER) cc_final: 0.7467 (m-80) REVERT: n 377 GLU cc_start: 0.7811 (OUTLIER) cc_final: 0.7427 (pp20) REVERT: n 404 MET cc_start: 0.6207 (tpp) cc_final: 0.5699 (mmt) REVERT: o 102 PHE cc_start: 0.8160 (OUTLIER) cc_final: 0.7557 (t80) REVERT: o 204 HIS cc_start: 0.3584 (OUTLIER) cc_final: 0.2987 (t70) REVERT: r 37 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6800 (tp30) REVERT: r 248 GLU cc_start: 0.7755 (OUTLIER) cc_final: 0.7248 (mp0) REVERT: s 50 ILE cc_start: 0.5838 (OUTLIER) cc_final: 0.5559 (tt) REVERT: s 69 MET cc_start: 0.5879 (mtt) cc_final: 0.5271 (tmm) REVERT: t 99 PHE cc_start: 0.7794 (OUTLIER) cc_final: 0.6646 (m-10) REVERT: u 63 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.8055 (pt) REVERT: u 104 GLU cc_start: 0.7336 (OUTLIER) cc_final: 0.7086 (tm-30) REVERT: v 26 ASN cc_start: 0.2674 (OUTLIER) cc_final: 0.2037 (m-40) REVERT: v 128 PHE cc_start: 0.4654 (t80) cc_final: 0.4264 (t80) REVERT: v 161 PHE cc_start: 0.5194 (OUTLIER) cc_final: 0.4547 (m-10) REVERT: v 168 GLU cc_start: 0.3169 (OUTLIER) cc_final: 0.2011 (tt0) REVERT: v 192 ASP cc_start: 0.6655 (OUTLIER) cc_final: 0.6188 (m-30) REVERT: v 221 ILE cc_start: 0.5318 (OUTLIER) cc_final: 0.4860 (mm) REVERT: w 132 MET cc_start: 0.6164 (tpp) cc_final: 0.5824 (mpp) REVERT: x 151 PHE cc_start: 0.4980 (OUTLIER) cc_final: 0.4545 (m-80) REVERT: x 211 ARG cc_start: 0.4488 (OUTLIER) cc_final: 0.3125 (mtt-85) REVERT: x 354 LYS cc_start: 0.6667 (OUTLIER) cc_final: 0.6102 (tmmt) outliers start: 540 outliers final: 438 residues processed: 1541 average time/residue: 1.2833 time to fit residues: 3508.3156 Evaluate side-chains 1522 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 476 poor density : 1046 time to evaluate : 8.630 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 22 GLU Chi-restraints excluded: chain 4 residue 55 THR Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 115 LEU Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 230 ILE Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 330 THR Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 379 LEU Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 483 ILE Chi-restraints excluded: chain 4 residue 492 THR Chi-restraints excluded: chain 4 residue 500 VAL Chi-restraints excluded: chain 4 residue 521 GLU Chi-restraints excluded: chain 4 residue 548 SER Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 98 LYS Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL 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 137 ILE Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 266 ARG Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 136 LEU Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain D residue 15 ARG Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 99 TYR Chi-restraints excluded: chain D residue 116 ASP Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 GLU Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 218 ARG Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 77 GLN Chi-restraints excluded: chain G residue 121 SER Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 173 MET Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 249 ARG Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 51 GLN Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 76 ASP Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 11 THR Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 109 HIS Chi-restraints excluded: chain J residue 115 LYS Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 152 ASP Chi-restraints excluded: chain K residue 154 ILE Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 242 THR Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 122 LYS Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 81 TYR Chi-restraints excluded: chain N residue 125 SER Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 88 VAL Chi-restraints excluded: chain O residue 150 GLU 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 87 SER Chi-restraints excluded: chain P residue 94 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 Q residue 46 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 63 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 134 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 91 VAL Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 112 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 49 LYS Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 83 ASP Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 144 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 285 VAL Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 322 CYS Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 559 VAL Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 44 ILE Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 104 LEU Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 94 GLU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 109 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain j residue 33 THR Chi-restraints excluded: chain j residue 72 ARG Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 68 SER Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 43 THR Chi-restraints excluded: chain m residue 47 GLU Chi-restraints excluded: chain m residue 57 ARG Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 116 SER Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 181 LEU Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 415 THR Chi-restraints excluded: chain m residue 419 SER Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 117 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 215 PHE Chi-restraints excluded: chain n residue 264 LEU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 377 GLU Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 458 SER Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 131 SER Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain p residue 40 SER Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 271 ASP Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain q residue 450 THR Chi-restraints excluded: chain r residue 37 GLU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 150 MET Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 163 ARG Chi-restraints excluded: chain r residue 184 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 208 MET Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 50 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 18 ILE Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 79 SER Chi-restraints excluded: chain t residue 99 PHE Chi-restraints excluded: chain t residue 104 THR Chi-restraints excluded: chain t residue 134 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 210 LYS Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 63 LEU Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 104 GLU Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 92 SER Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 168 GLU Chi-restraints excluded: chain v residue 192 ASP Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain v residue 243 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 37 ASN Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain w residue 191 ASN Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 211 ARG Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 354 LYS Chi-restraints excluded: chain x residue 379 ASP Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 51 THR Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 91 SER Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 109 CYS Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 129 ILE Chi-restraints excluded: chain y residue 137 VAL Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 208 LEU Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 48 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 797 optimal weight: 5.9990 chunk 514 optimal weight: 0.3980 chunk 770 optimal weight: 10.0000 chunk 388 optimal weight: 5.9990 chunk 253 optimal weight: 30.0000 chunk 249 optimal weight: 9.9990 chunk 819 optimal weight: 10.0000 chunk 878 optimal weight: 9.9990 chunk 637 optimal weight: 9.9990 chunk 120 optimal weight: 8.9990 chunk 1013 optimal weight: 20.0000 overall best weight: 6.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 77 GLN I 37 GLN ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 106 GLN ** P 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 25 ASN W 199 GLN ** Z 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 440 ASN ** b 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 96 GLN ** t 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 191 ASN ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 443 HIS z 10 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7911 moved from start: 0.1550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.065 163178 Z= 0.354 Angle : 0.701 12.240 236372 Z= 0.356 Chirality : 0.043 0.349 29107 Planarity : 0.005 0.056 17647 Dihedral : 23.750 179.979 63008 Min Nonbonded Distance : 1.825 Molprobity Statistics. All-atom Clashscore : 13.62 Ramachandran Plot: Outliers : 0.09 % Allowed : 10.84 % Favored : 89.07 % Rotamer: Outliers : 6.96 % Allowed : 25.14 % Favored : 67.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % Twisted Proline : 0.24 % Twisted General : 0.11 % 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: -1.93 (0.08), residues: 10178 helix: 0.19 (0.08), residues: 3729 sheet: -1.49 (0.14), residues: 1230 loop : -2.41 (0.08), residues: 5219 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP J 162 HIS 0.008 0.001 HIS T 54 PHE 0.023 0.002 PHE x 127 TYR 0.047 0.002 TYR U 36 ARG 0.008 0.000 ARG s 27 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1653 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 617 poor density : 1036 time to evaluate : 8.908 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: 4 33 GLN cc_start: 0.3554 (tp-100) cc_final: 0.2369 (pp30) REVERT: 4 68 THR cc_start: 0.5536 (p) cc_final: 0.5083 (t) REVERT: 4 323 MET cc_start: 0.3064 (mmm) cc_final: 0.2162 (mmm) REVERT: 4 331 LYS cc_start: 0.5308 (pttm) cc_final: 0.5080 (pttm) REVERT: 4 360 TYR cc_start: 0.4728 (m-80) cc_final: 0.2946 (m-80) REVERT: 4 379 LEU cc_start: 0.4856 (OUTLIER) cc_final: 0.4611 (mm) REVERT: 4 443 VAL cc_start: 0.4807 (OUTLIER) cc_final: 0.4566 (m) REVERT: 4 571 GLU cc_start: 0.4295 (OUTLIER) cc_final: 0.2225 (pm20) REVERT: A 6 ARG cc_start: 0.7131 (ttt180) cc_final: 0.6427 (ttt180) REVERT: C 104 LYS cc_start: 0.9034 (OUTLIER) cc_final: 0.8239 (mttm) REVERT: D 15 ARG cc_start: 0.3712 (OUTLIER) cc_final: 0.2908 (tmm160) REVERT: E 133 GLU cc_start: 0.6159 (pm20) cc_final: 0.5431 (pm20) REVERT: E 142 ASP cc_start: 0.7078 (t0) cc_final: 0.6869 (t0) REVERT: F 104 GLN cc_start: 0.8104 (mt0) cc_final: 0.7850 (mt0) REVERT: G 67 ILE cc_start: 0.8903 (OUTLIER) cc_final: 0.8688 (tt) REVERT: G 249 ARG cc_start: 0.5004 (OUTLIER) cc_final: 0.4626 (ptp-170) REVERT: H 105 GLU cc_start: 0.6991 (mm-30) cc_final: 0.6764 (mm-30) REVERT: I 1 MET cc_start: 0.6582 (ttp) cc_final: 0.6278 (ttp) REVERT: I 8 ARG cc_start: 0.8237 (ttt180) cc_final: 0.7914 (ttt180) REVERT: J 125 MET cc_start: 0.5203 (mmp) cc_final: 0.4433 (mpp) REVERT: K 99 LEU cc_start: 0.8255 (mt) cc_final: 0.7927 (mp) REVERT: K 247 HIS cc_start: 0.4755 (m90) cc_final: 0.4529 (m-70) REVERT: L 27 ASP cc_start: 0.8457 (OUTLIER) cc_final: 0.8022 (p0) REVERT: N 178 HIS cc_start: 0.7053 (p-80) cc_final: 0.6561 (p-80) REVERT: P 94 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8805 (mp) REVERT: P 126 ARG cc_start: 0.8056 (mtt-85) cc_final: 0.7805 (mtt180) REVERT: Q 41 ASP cc_start: 0.7806 (m-30) cc_final: 0.7064 (t0) REVERT: Q 46 LYS cc_start: 0.8769 (OUTLIER) cc_final: 0.8371 (mptt) REVERT: R 144 GLN cc_start: 0.7803 (tp-100) cc_final: 0.7566 (tp-100) REVERT: T 116 ARG cc_start: 0.6006 (tmt170) cc_final: 0.4930 (ttm170) REVERT: U 107 PHE cc_start: 0.4236 (m-10) cc_final: 0.4027 (m-10) REVERT: W 14 GLN cc_start: 0.6868 (mm-40) cc_final: 0.6653 (mp10) REVERT: W 29 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6739 (mm-30) REVERT: W 32 GLU cc_start: 0.6576 (OUTLIER) cc_final: 0.6259 (pt0) REVERT: W 161 LEU cc_start: 0.7471 (OUTLIER) cc_final: 0.7037 (pp) REVERT: Y 74 TYR cc_start: 0.8068 (OUTLIER) cc_final: 0.7720 (m-80) REVERT: a 78 LEU cc_start: 0.8445 (OUTLIER) cc_final: 0.8184 (mp) REVERT: b 1 MET cc_start: 0.4023 (OUTLIER) cc_final: 0.3026 (ptt) REVERT: b 5 TRP cc_start: 0.8307 (OUTLIER) cc_final: 0.7622 (m-90) REVERT: d 94 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.7333 (pp20) REVERT: g 14 ASN cc_start: 0.8737 (t0) cc_final: 0.8016 (t0) REVERT: h 30 GLU cc_start: 0.7690 (mp0) cc_final: 0.7478 (mp0) REVERT: h 36 LEU cc_start: 0.8325 (OUTLIER) cc_final: 0.8064 (pp) REVERT: h 93 THR cc_start: 0.9188 (OUTLIER) cc_final: 0.8962 (p) REVERT: i 60 LEU cc_start: 0.8236 (OUTLIER) cc_final: 0.8003 (tt) REVERT: l 37 TYR cc_start: 0.7871 (p90) cc_final: 0.7450 (p90) REVERT: m 472 GLU cc_start: 0.4299 (OUTLIER) cc_final: 0.2428 (mp0) REVERT: n 215 PHE cc_start: 0.8097 (OUTLIER) cc_final: 0.7492 (m-80) REVERT: n 251 LYS cc_start: 0.7345 (OUTLIER) cc_final: 0.6406 (mtmm) REVERT: n 377 GLU cc_start: 0.7765 (OUTLIER) cc_final: 0.7439 (pp20) REVERT: n 404 MET cc_start: 0.6292 (tpp) cc_final: 0.5703 (mmt) REVERT: o 102 PHE cc_start: 0.8179 (OUTLIER) cc_final: 0.7613 (t80) REVERT: o 204 HIS cc_start: 0.3635 (OUTLIER) cc_final: 0.2922 (t70) REVERT: r 37 GLU cc_start: 0.7349 (OUTLIER) cc_final: 0.6860 (tp30) REVERT: r 248 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7280 (mp0) REVERT: s 50 ILE cc_start: 0.5854 (OUTLIER) cc_final: 0.5541 (tt) REVERT: s 69 MET cc_start: 0.5948 (mtt) cc_final: 0.5307 (tmm) REVERT: t 99 PHE cc_start: 0.7787 (OUTLIER) cc_final: 0.6608 (m-10) REVERT: u 63 LEU cc_start: 0.8480 (OUTLIER) cc_final: 0.7973 (pt) REVERT: u 104 GLU cc_start: 0.7392 (OUTLIER) cc_final: 0.7119 (tm-30) REVERT: v 26 ASN cc_start: 0.2683 (OUTLIER) cc_final: 0.2014 (m-40) REVERT: v 128 PHE cc_start: 0.4709 (t80) cc_final: 0.4313 (t80) REVERT: v 161 PHE cc_start: 0.5234 (OUTLIER) cc_final: 0.4567 (m-10) REVERT: v 168 GLU cc_start: 0.3219 (OUTLIER) cc_final: 0.2048 (tt0) REVERT: v 192 ASP cc_start: 0.6768 (OUTLIER) cc_final: 0.6282 (m-30) REVERT: v 221 ILE cc_start: 0.5378 (OUTLIER) cc_final: 0.4908 (mm) REVERT: w 132 MET cc_start: 0.6249 (tpp) cc_final: 0.5875 (mpp) REVERT: w 199 MET cc_start: 0.7113 (ptm) cc_final: 0.6899 (ptt) REVERT: x 151 PHE cc_start: 0.4953 (OUTLIER) cc_final: 0.4532 (m-80) REVERT: x 211 ARG cc_start: 0.4670 (OUTLIER) cc_final: 0.3312 (mtt-85) REVERT: x 354 LYS cc_start: 0.6886 (OUTLIER) cc_final: 0.6289 (tmmt) outliers start: 617 outliers final: 509 residues processed: 1552 average time/residue: 1.3272 time to fit residues: 3655.1552 Evaluate side-chains 1569 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 549 poor density : 1020 time to evaluate : 8.754 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 85 ASN Chi-restraints excluded: chain 4 residue 87 ARG Chi-restraints excluded: chain 4 residue 114 LEU Chi-restraints excluded: chain 4 residue 115 LEU Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 129 VAL Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 230 ILE Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 330 THR Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 379 LEU Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 483 ILE Chi-restraints excluded: chain 4 residue 492 THR Chi-restraints excluded: chain 4 residue 500 VAL Chi-restraints excluded: chain 4 residue 521 GLU Chi-restraints excluded: chain 4 residue 548 SER Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 98 LYS Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 79 ASN 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 137 ILE Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 136 LEU Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 15 ARG Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 99 TYR Chi-restraints excluded: chain D residue 116 ASP Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 193 GLU Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 232 ASP Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 63 LEU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 218 ARG Chi-restraints excluded: chain F residue 242 SER Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 77 GLN Chi-restraints excluded: chain G residue 81 THR Chi-restraints excluded: chain G residue 121 SER Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 249 ARG Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 76 ASP Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 11 THR Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 109 HIS Chi-restraints excluded: chain J residue 115 LYS Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 152 ASP Chi-restraints excluded: chain K residue 154 ILE Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 242 THR Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain K residue 261 ASP Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 122 LYS Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 120 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 81 TYR Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 88 VAL Chi-restraints excluded: chain O residue 150 GLU 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 87 SER Chi-restraints excluded: chain P residue 94 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 Q residue 22 ASP Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 63 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 134 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 93 VAL Chi-restraints excluded: chain T residue 124 VAL Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 91 VAL Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 112 SER Chi-restraints excluded: chain W residue 32 GLU Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 63 SER Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 112 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 18 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 49 LYS Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 69 SER Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 8 VAL Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 83 ASP Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 144 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 19 ASP Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 173 CYS Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 285 VAL Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 559 VAL Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 566 VAL Chi-restraints excluded: chain b residue 587 ASP Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 44 ILE Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 54 SER Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 65 THR Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 104 LEU Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 24 SER Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 94 GLU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 106 VAL Chi-restraints excluded: chain e residue 109 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 28 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 36 LEU Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain j residue 33 THR Chi-restraints excluded: chain j residue 72 ARG Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 68 SER Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 43 THR Chi-restraints excluded: chain m residue 47 GLU Chi-restraints excluded: chain m residue 57 ARG Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 116 SER Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 181 LEU Chi-restraints excluded: chain m residue 186 ASN Chi-restraints excluded: chain m residue 194 TRP Chi-restraints excluded: chain m residue 219 ILE Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 317 SER Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 381 ASP Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 415 THR Chi-restraints excluded: chain m residue 419 SER Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 117 ILE Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 215 PHE Chi-restraints excluded: chain n residue 251 LYS Chi-restraints excluded: chain n residue 264 LEU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 377 GLU Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 458 SER Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 131 SER Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain p residue 40 SER Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 271 ASP Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain q residue 450 THR Chi-restraints excluded: chain r residue 37 GLU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 150 MET Chi-restraints excluded: chain r residue 152 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 163 ARG Chi-restraints excluded: chain r residue 184 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 208 MET Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 50 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 18 ILE Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 79 SER Chi-restraints excluded: chain t residue 99 PHE Chi-restraints excluded: chain t residue 104 THR Chi-restraints excluded: chain t residue 134 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 251 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 63 LEU Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 104 GLU Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 92 SER Chi-restraints excluded: chain v residue 102 PHE Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 168 GLU Chi-restraints excluded: chain v residue 192 ASP Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 232 PHE Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain v residue 243 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 37 ASN Chi-restraints excluded: chain w residue 53 LEU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain w residue 188 VAL Chi-restraints excluded: chain w residue 191 ASN Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 211 ARG Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 354 LYS Chi-restraints excluded: chain x residue 379 ASP Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 490 TYR Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 51 THR Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 71 LEU Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 77 THR Chi-restraints excluded: chain y residue 91 SER Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 109 CYS Chi-restraints excluded: chain y residue 112 ASP Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 129 ILE Chi-restraints excluded: chain y residue 137 VAL Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 199 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 208 LEU Chi-restraints excluded: chain z residue 6 ARG Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 48 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1173 optimal weight: 10.0000 chunk 1235 optimal weight: 20.0000 chunk 1127 optimal weight: 5.9990 chunk 1201 optimal weight: 4.9990 chunk 723 optimal weight: 6.9990 chunk 523 optimal weight: 7.9990 chunk 943 optimal weight: 10.0000 chunk 368 optimal weight: 20.0000 chunk 1085 optimal weight: 2.9990 chunk 1136 optimal weight: 5.9990 chunk 1197 optimal weight: 0.0970 overall best weight: 4.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 77 GLN ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 106 GLN ** P 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 199 GLN ** b 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 440 ASN ** b 465 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 12 ASN ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 96 GLN v 191 GLN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 191 ASN ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 402 GLN x 443 HIS z 10 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7879 moved from start: 0.1725 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 163178 Z= 0.247 Angle : 0.648 12.386 236372 Z= 0.332 Chirality : 0.040 0.365 29107 Planarity : 0.005 0.065 17647 Dihedral : 23.726 179.910 62998 Min Nonbonded Distance : 1.848 Molprobity Statistics. All-atom Clashscore : 13.28 Ramachandran Plot: Outliers : 0.06 % Allowed : 9.79 % Favored : 90.16 % Rotamer: Outliers : 6.46 % Allowed : 25.68 % Favored : 67.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % 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: -1.80 (0.08), residues: 10178 helix: 0.30 (0.08), residues: 3732 sheet: -1.43 (0.14), residues: 1261 loop : -2.34 (0.08), residues: 5185 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP J 162 HIS 0.016 0.001 HIS U 40 PHE 0.024 0.001 PHE u 120 TYR 0.035 0.002 TYR c 27 ARG 0.006 0.000 ARG o 124 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1620 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 573 poor density : 1047 time to evaluate : 8.744 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: 4 33 GLN cc_start: 0.3649 (tp-100) cc_final: 0.2508 (pp30) REVERT: 4 68 THR cc_start: 0.5577 (p) cc_final: 0.5223 (t) REVERT: 4 323 MET cc_start: 0.3017 (mmm) cc_final: 0.2119 (mmm) REVERT: 4 331 LYS cc_start: 0.5282 (pttm) cc_final: 0.5061 (pttm) REVERT: 4 353 LEU cc_start: 0.6794 (OUTLIER) cc_final: 0.6354 (tp) REVERT: 4 360 TYR cc_start: 0.4775 (m-80) cc_final: 0.2909 (m-80) REVERT: 4 379 LEU cc_start: 0.4761 (OUTLIER) cc_final: 0.4530 (mm) REVERT: 4 388 TYR cc_start: 0.6973 (m-80) cc_final: 0.5954 (m-80) REVERT: 4 443 VAL cc_start: 0.4784 (OUTLIER) cc_final: 0.4540 (m) REVERT: 4 571 GLU cc_start: 0.4296 (OUTLIER) cc_final: 0.2185 (pm20) REVERT: A 6 ARG cc_start: 0.7111 (ttt180) cc_final: 0.6432 (ttt180) REVERT: A 15 ILE cc_start: 0.8504 (pt) cc_final: 0.8296 (pt) REVERT: C 104 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8245 (mttm) REVERT: D 15 ARG cc_start: 0.3657 (OUTLIER) cc_final: 0.2747 (tmm160) REVERT: E 9 TRP cc_start: 0.7262 (t60) cc_final: 0.7039 (t60) REVERT: E 142 ASP cc_start: 0.7077 (t0) cc_final: 0.6844 (t0) REVERT: F 104 GLN cc_start: 0.8094 (mt0) cc_final: 0.7840 (mt0) REVERT: G 67 ILE cc_start: 0.8887 (OUTLIER) cc_final: 0.8672 (tt) REVERT: G 134 TYR cc_start: 0.8007 (p90) cc_final: 0.7792 (p90) REVERT: G 249 ARG cc_start: 0.4948 (OUTLIER) cc_final: 0.4592 (ptp-170) REVERT: H 105 GLU cc_start: 0.6943 (mm-30) cc_final: 0.6701 (mm-30) REVERT: I 1 MET cc_start: 0.6495 (ttp) cc_final: 0.6214 (ttp) REVERT: I 8 ARG cc_start: 0.8224 (ttt180) cc_final: 0.7933 (ttt180) REVERT: J 125 MET cc_start: 0.4921 (mmp) cc_final: 0.4503 (mtm) REVERT: K 99 LEU cc_start: 0.8168 (mt) cc_final: 0.7853 (mp) REVERT: K 247 HIS cc_start: 0.4767 (m90) cc_final: 0.4540 (m-70) REVERT: N 178 HIS cc_start: 0.7036 (p-80) cc_final: 0.6554 (p-80) REVERT: O 40 GLU cc_start: 0.7185 (tp30) cc_final: 0.6962 (tp30) REVERT: P 94 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8795 (mp) REVERT: P 126 ARG cc_start: 0.7957 (mtt-85) cc_final: 0.7701 (mtt180) REVERT: Q 41 ASP cc_start: 0.7772 (m-30) cc_final: 0.7174 (t0) REVERT: Q 46 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8449 (mptp) REVERT: R 144 GLN cc_start: 0.7768 (tp-100) cc_final: 0.7526 (tp-100) REVERT: T 116 ARG cc_start: 0.5944 (tmt170) cc_final: 0.4852 (ttm170) REVERT: W 14 GLN cc_start: 0.6766 (mm-40) cc_final: 0.6542 (mp10) REVERT: W 29 GLU cc_start: 0.7120 (mt-10) cc_final: 0.6683 (mm-30) REVERT: W 161 LEU cc_start: 0.7450 (OUTLIER) cc_final: 0.7036 (pp) REVERT: X 133 LEU cc_start: 0.7956 (mm) cc_final: 0.7724 (mt) REVERT: Y 74 TYR cc_start: 0.8050 (OUTLIER) cc_final: 0.7777 (m-80) REVERT: a 78 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.8159 (mp) REVERT: b 1 MET cc_start: 0.3932 (OUTLIER) cc_final: 0.3002 (ptt) REVERT: b 5 TRP cc_start: 0.8224 (OUTLIER) cc_final: 0.7487 (m-90) REVERT: b 413 ASN cc_start: 0.8596 (OUTLIER) cc_final: 0.8365 (t0) REVERT: c 23 TYR cc_start: 0.7698 (p90) cc_final: 0.7474 (p90) REVERT: d 94 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7227 (pp20) REVERT: d 111 GLU cc_start: 0.4991 (OUTLIER) cc_final: 0.4695 (mp0) REVERT: g 14 ASN cc_start: 0.8707 (t0) cc_final: 0.8035 (t0) REVERT: h 30 GLU cc_start: 0.7678 (mp0) cc_final: 0.7421 (mp0) REVERT: h 36 LEU cc_start: 0.8347 (OUTLIER) cc_final: 0.8083 (pp) REVERT: i 60 LEU cc_start: 0.8210 (OUTLIER) cc_final: 0.7985 (tt) REVERT: j 72 ARG cc_start: 0.8630 (OUTLIER) cc_final: 0.8237 (ptt90) REVERT: l 37 TYR cc_start: 0.7829 (p90) cc_final: 0.7360 (p90) REVERT: m 472 GLU cc_start: 0.4258 (OUTLIER) cc_final: 0.2372 (mp0) REVERT: n 215 PHE cc_start: 0.8082 (OUTLIER) cc_final: 0.7483 (m-80) REVERT: n 251 LYS cc_start: 0.7326 (OUTLIER) cc_final: 0.6384 (mtmm) REVERT: n 377 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7436 (pp20) REVERT: n 404 MET cc_start: 0.6294 (tpp) cc_final: 0.5733 (mmt) REVERT: o 102 PHE cc_start: 0.8140 (OUTLIER) cc_final: 0.7562 (t80) REVERT: o 204 HIS cc_start: 0.3558 (OUTLIER) cc_final: 0.2891 (t70) REVERT: r 37 GLU cc_start: 0.7331 (OUTLIER) cc_final: 0.6817 (tp30) REVERT: r 248 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7276 (mp0) REVERT: s 50 ILE cc_start: 0.5908 (OUTLIER) cc_final: 0.5636 (tt) REVERT: s 69 MET cc_start: 0.5849 (mtt) cc_final: 0.5263 (tmm) REVERT: t 99 PHE cc_start: 0.7666 (OUTLIER) cc_final: 0.6558 (m-10) REVERT: u 63 LEU cc_start: 0.8496 (OUTLIER) cc_final: 0.8045 (pt) REVERT: u 104 GLU cc_start: 0.7358 (OUTLIER) cc_final: 0.7103 (tm-30) REVERT: v 26 ASN cc_start: 0.2619 (OUTLIER) cc_final: 0.1952 (m-40) REVERT: v 128 PHE cc_start: 0.4657 (t80) cc_final: 0.4278 (t80) REVERT: v 161 PHE cc_start: 0.5218 (OUTLIER) cc_final: 0.4458 (m-10) REVERT: v 168 GLU cc_start: 0.3217 (OUTLIER) cc_final: 0.2042 (tt0) REVERT: v 192 ASP cc_start: 0.6747 (OUTLIER) cc_final: 0.6299 (m-30) REVERT: v 221 ILE cc_start: 0.5418 (OUTLIER) cc_final: 0.4966 (mm) REVERT: w 132 MET cc_start: 0.6296 (tpp) cc_final: 0.5938 (mpp) REVERT: x 151 PHE cc_start: 0.5103 (OUTLIER) cc_final: 0.4710 (m-80) REVERT: x 211 ARG cc_start: 0.4635 (OUTLIER) cc_final: 0.3256 (mtt-85) REVERT: x 354 LYS cc_start: 0.6863 (OUTLIER) cc_final: 0.6319 (tmmt) outliers start: 573 outliers final: 500 residues processed: 1527 average time/residue: 1.2532 time to fit residues: 3409.5463 Evaluate side-chains 1572 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 541 poor density : 1031 time to evaluate : 8.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 22 GLU Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 85 ASN Chi-restraints excluded: chain 4 residue 115 LEU Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 230 ILE Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 330 THR Chi-restraints excluded: chain 4 residue 353 LEU Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 379 LEU Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 483 ILE Chi-restraints excluded: chain 4 residue 492 THR Chi-restraints excluded: chain 4 residue 500 VAL Chi-restraints excluded: chain 4 residue 521 GLU Chi-restraints excluded: chain 4 residue 548 SER Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 98 LYS Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain A residue 18 SER Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL 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 137 ILE Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 136 LEU Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain D residue 15 ARG Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 99 TYR Chi-restraints excluded: chain D residue 116 ASP Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 232 ASP Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 63 LEU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 218 ARG Chi-restraints excluded: chain F residue 242 SER Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 77 GLN Chi-restraints excluded: chain G residue 81 THR Chi-restraints excluded: chain G residue 121 SER Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 173 MET Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 249 ARG Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 76 ASP Chi-restraints excluded: chain H residue 82 VAL Chi-restraints excluded: chain H residue 83 THR Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 11 THR Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 109 HIS Chi-restraints excluded: chain J residue 115 LYS Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 152 ASP Chi-restraints excluded: chain K residue 154 ILE Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 242 THR Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 122 LYS Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 120 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 81 TYR Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 88 VAL Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 187 GLU Chi-restraints excluded: chain P residue 7 THR 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 87 SER Chi-restraints excluded: chain P residue 94 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 150 VAL Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 63 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 134 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 124 VAL Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 37 LEU Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 105 LEU Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 91 VAL Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 112 SER Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 112 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 18 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 49 LYS Chi-restraints excluded: chain X residue 51 VAL Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 74 TYR Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 83 ASP Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 144 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 173 CYS Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 285 VAL Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 413 ASN Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 559 VAL Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain b residue 566 VAL Chi-restraints excluded: chain b residue 584 ARG Chi-restraints excluded: chain b residue 593 VAL Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 44 ILE Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 54 SER Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 65 THR Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 104 LEU Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 24 SER Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 94 GLU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 99 ASN Chi-restraints excluded: chain e residue 106 VAL Chi-restraints excluded: chain e residue 109 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 28 SER Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 36 LEU Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain j residue 33 THR Chi-restraints excluded: chain j residue 72 ARG Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 68 SER Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 43 THR Chi-restraints excluded: chain m residue 47 GLU Chi-restraints excluded: chain m residue 57 ARG Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 116 SER Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 181 LEU Chi-restraints excluded: chain m residue 219 ILE Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 267 THR Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 317 SER Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 381 ASP Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 415 THR Chi-restraints excluded: chain m residue 419 SER Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 117 ILE Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 153 SER Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 215 PHE Chi-restraints excluded: chain n residue 251 LYS Chi-restraints excluded: chain n residue 264 LEU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 377 GLU Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 458 SER Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 131 SER Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain p residue 40 SER Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 271 ASP Chi-restraints excluded: chain q residue 425 SER Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain q residue 450 THR Chi-restraints excluded: chain r residue 37 GLU Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 150 MET Chi-restraints excluded: chain r residue 152 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 163 ARG Chi-restraints excluded: chain r residue 173 ARG Chi-restraints excluded: chain r residue 184 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 208 MET Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 50 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 18 ILE Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 79 SER Chi-restraints excluded: chain t residue 99 PHE Chi-restraints excluded: chain t residue 104 THR Chi-restraints excluded: chain t residue 134 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 251 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 63 LEU Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 104 GLU Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 92 SER Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 168 GLU Chi-restraints excluded: chain v residue 191 GLN Chi-restraints excluded: chain v residue 192 ASP Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain v residue 243 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 26 LEU Chi-restraints excluded: chain w residue 37 ASN Chi-restraints excluded: chain w residue 53 LEU Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 155 ASP Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain w residue 188 VAL Chi-restraints excluded: chain w residue 191 ASN Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 211 ARG Chi-restraints excluded: chain x residue 229 SER Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 354 LYS Chi-restraints excluded: chain x residue 379 ASP Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 490 TYR Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 51 THR Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 77 THR Chi-restraints excluded: chain y residue 91 SER Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 109 CYS Chi-restraints excluded: chain y residue 112 ASP Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 129 ILE Chi-restraints excluded: chain y residue 137 VAL Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 208 LEU Chi-restraints excluded: chain z residue 6 ARG Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 48 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 789 optimal weight: 5.9990 chunk 1270 optimal weight: 30.0000 chunk 775 optimal weight: 1.9990 chunk 602 optimal weight: 7.9990 chunk 883 optimal weight: 0.9980 chunk 1332 optimal weight: 0.0770 chunk 1226 optimal weight: 6.9990 chunk 1061 optimal weight: 10.0000 chunk 110 optimal weight: 10.0000 chunk 819 optimal weight: 20.0000 chunk 650 optimal weight: 1.9990 overall best weight: 2.2144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 132 ASN ** B 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 295 GLN L 106 GLN ** P 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 199 GLN ** b 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 36 GLN k 10 GLN ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 96 GLN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 191 ASN x 187 ASN ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 402 GLN x 443 HIS z 10 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7831 moved from start: 0.2056 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 163178 Z= 0.173 Angle : 0.608 13.304 236372 Z= 0.311 Chirality : 0.038 0.342 29107 Planarity : 0.004 0.057 17647 Dihedral : 23.641 179.995 62997 Min Nonbonded Distance : 1.882 Molprobity Statistics. All-atom Clashscore : 12.64 Ramachandran Plot: Outliers : 0.05 % Allowed : 9.31 % Favored : 90.64 % Rotamer: Outliers : 5.36 % Allowed : 26.84 % Favored : 67.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % Twisted Proline : 0.24 % Twisted General : 0.09 % 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: -1.59 (0.08), residues: 10178 helix: 0.47 (0.09), residues: 3747 sheet: -1.32 (0.14), residues: 1230 loop : -2.21 (0.08), residues: 5201 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP J 162 HIS 0.010 0.001 HIS U 40 PHE 0.026 0.001 PHE u 120 TYR 0.029 0.001 TYR c 27 ARG 0.014 0.000 ARG N 50 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20356 Ramachandran restraints generated. 10178 Oldfield, 0 Emsley, 10178 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1561 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 475 poor density : 1086 time to evaluate : 8.774 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: 4 33 GLN cc_start: 0.3541 (tp-100) cc_final: 0.2507 (pp30) REVERT: 4 68 THR cc_start: 0.5489 (p) cc_final: 0.5167 (t) REVERT: 4 323 MET cc_start: 0.3015 (mmm) cc_final: 0.2125 (mmm) REVERT: 4 331 LYS cc_start: 0.5248 (pttm) cc_final: 0.5003 (pttm) REVERT: 4 353 LEU cc_start: 0.6764 (OUTLIER) cc_final: 0.6305 (tp) REVERT: 4 360 TYR cc_start: 0.4724 (m-80) cc_final: 0.2970 (m-80) REVERT: 4 388 TYR cc_start: 0.6920 (m-80) cc_final: 0.5935 (m-80) REVERT: 4 443 VAL cc_start: 0.4826 (OUTLIER) cc_final: 0.4600 (m) REVERT: 4 571 GLU cc_start: 0.4193 (OUTLIER) cc_final: 0.2117 (pm20) REVERT: A 6 ARG cc_start: 0.7099 (ttt180) cc_final: 0.6490 (ttt180) REVERT: A 15 ILE cc_start: 0.8571 (pt) cc_final: 0.8357 (pt) REVERT: C 104 LYS cc_start: 0.8995 (OUTLIER) cc_final: 0.8215 (mttm) REVERT: D 15 ARG cc_start: 0.3492 (OUTLIER) cc_final: 0.2553 (tmm160) REVERT: E 9 TRP cc_start: 0.7022 (t60) cc_final: 0.6802 (t60) REVERT: E 133 GLU cc_start: 0.6174 (pm20) cc_final: 0.5280 (pm20) REVERT: E 142 ASP cc_start: 0.6926 (t0) cc_final: 0.6699 (t0) REVERT: G 41 GLN cc_start: 0.7950 (mm-40) cc_final: 0.7610 (mm-40) REVERT: G 67 ILE cc_start: 0.8873 (OUTLIER) cc_final: 0.8672 (tt) REVERT: G 134 TYR cc_start: 0.7827 (p90) cc_final: 0.7565 (p90) REVERT: G 249 ARG cc_start: 0.4923 (OUTLIER) cc_final: 0.4601 (ptp-170) REVERT: I 1 MET cc_start: 0.6361 (ttp) cc_final: 0.5736 (ttp) REVERT: I 8 ARG cc_start: 0.8161 (ttt180) cc_final: 0.7891 (ttt180) REVERT: J 125 MET cc_start: 0.5076 (mmp) cc_final: 0.4602 (mpp) REVERT: N 159 ARG cc_start: 0.8589 (OUTLIER) cc_final: 0.7014 (ptp-170) REVERT: N 178 HIS cc_start: 0.6994 (p-80) cc_final: 0.6532 (p-80) REVERT: O 40 GLU cc_start: 0.7119 (tp30) cc_final: 0.6871 (tp30) REVERT: O 51 LYS cc_start: 0.8882 (tttt) cc_final: 0.8508 (tttp) REVERT: P 126 ARG cc_start: 0.7932 (mtt-85) cc_final: 0.7689 (mtt180) REVERT: Q 41 ASP cc_start: 0.7730 (m-30) cc_final: 0.7164 (t0) REVERT: Q 46 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8384 (mptp) REVERT: R 144 GLN cc_start: 0.7707 (tp-100) cc_final: 0.7500 (tp-100) REVERT: T 116 ARG cc_start: 0.5770 (tmt170) cc_final: 0.5204 (tpp80) REVERT: U 93 ILE cc_start: 0.7871 (mp) cc_final: 0.7377 (pt) REVERT: W 14 GLN cc_start: 0.6673 (mm-40) cc_final: 0.6459 (mp10) REVERT: W 29 GLU cc_start: 0.7051 (mt-10) cc_final: 0.6627 (mm-30) REVERT: W 161 LEU cc_start: 0.7425 (OUTLIER) cc_final: 0.7004 (pp) REVERT: a 78 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.8126 (mp) REVERT: b 1 MET cc_start: 0.3925 (OUTLIER) cc_final: 0.3072 (ptt) REVERT: b 5 TRP cc_start: 0.8156 (OUTLIER) cc_final: 0.7469 (m-90) REVERT: c 23 TYR cc_start: 0.7619 (p90) cc_final: 0.7408 (p90) REVERT: d 94 GLU cc_start: 0.8260 (OUTLIER) cc_final: 0.7060 (pp20) REVERT: d 111 GLU cc_start: 0.5070 (OUTLIER) cc_final: 0.4703 (mp0) REVERT: g 14 ASN cc_start: 0.8609 (t0) cc_final: 0.7959 (t0) REVERT: h 36 LEU cc_start: 0.8276 (OUTLIER) cc_final: 0.8010 (pp) REVERT: i 60 LEU cc_start: 0.8266 (OUTLIER) cc_final: 0.8036 (tt) REVERT: j 72 ARG cc_start: 0.8610 (OUTLIER) cc_final: 0.8234 (ptt90) REVERT: l 37 TYR cc_start: 0.7785 (p90) cc_final: 0.7349 (p90) REVERT: m 438 LEU cc_start: 0.7946 (OUTLIER) cc_final: 0.7437 (pp) REVERT: m 443 GLU cc_start: 0.5814 (OUTLIER) cc_final: 0.4986 (tm-30) REVERT: m 472 GLU cc_start: 0.3933 (OUTLIER) cc_final: 0.2183 (mp0) REVERT: n 215 PHE cc_start: 0.8034 (OUTLIER) cc_final: 0.7447 (m-80) REVERT: n 251 LYS cc_start: 0.7306 (OUTLIER) cc_final: 0.6362 (mtmm) REVERT: n 377 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.7365 (pp20) REVERT: o 102 PHE cc_start: 0.8158 (OUTLIER) cc_final: 0.7493 (t80) REVERT: o 204 HIS cc_start: 0.3442 (OUTLIER) cc_final: 0.2852 (t70) REVERT: r 248 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7212 (mp0) REVERT: s 50 ILE cc_start: 0.5818 (OUTLIER) cc_final: 0.5345 (mm) REVERT: s 69 MET cc_start: 0.5663 (mtt) cc_final: 0.5380 (tmm) REVERT: t 99 PHE cc_start: 0.7494 (OUTLIER) cc_final: 0.6415 (m-10) REVERT: u 63 LEU cc_start: 0.8478 (OUTLIER) cc_final: 0.8058 (pt) REVERT: u 104 GLU cc_start: 0.7303 (OUTLIER) cc_final: 0.7071 (tm-30) REVERT: v 26 ASN cc_start: 0.2622 (OUTLIER) cc_final: 0.1996 (m-40) REVERT: v 87 MET cc_start: 0.4948 (mtt) cc_final: 0.4439 (mtm) REVERT: v 128 PHE cc_start: 0.4676 (t80) cc_final: 0.4294 (t80) REVERT: v 161 PHE cc_start: 0.5130 (OUTLIER) cc_final: 0.4532 (m-10) REVERT: v 168 GLU cc_start: 0.3248 (OUTLIER) cc_final: 0.2068 (tt0) REVERT: w 132 MET cc_start: 0.6352 (tpp) cc_final: 0.5989 (mpp) REVERT: x 151 PHE cc_start: 0.5080 (OUTLIER) cc_final: 0.4704 (m-80) REVERT: x 211 ARG cc_start: 0.4496 (OUTLIER) cc_final: 0.2993 (mtt-85) REVERT: x 354 LYS cc_start: 0.6819 (OUTLIER) cc_final: 0.6230 (tmmt) REVERT: y 197 MET cc_start: 0.8031 (ppp) cc_final: 0.7734 (ppp) outliers start: 475 outliers final: 397 residues processed: 1481 average time/residue: 1.2915 time to fit residues: 3404.9270 Evaluate side-chains 1479 residues out of total 8870 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 434 poor density : 1045 time to evaluate : 8.008 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 55 THR Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 87 ARG Chi-restraints excluded: chain 4 residue 115 LEU Chi-restraints excluded: chain 4 residue 124 THR Chi-restraints excluded: chain 4 residue 137 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 163 VAL Chi-restraints excluded: chain 4 residue 203 THR Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 230 ILE Chi-restraints excluded: chain 4 residue 238 VAL Chi-restraints excluded: chain 4 residue 255 ASN Chi-restraints excluded: chain 4 residue 316 VAL Chi-restraints excluded: chain 4 residue 353 LEU Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 412 LEU Chi-restraints excluded: chain 4 residue 443 VAL Chi-restraints excluded: chain 4 residue 492 THR Chi-restraints excluded: chain 4 residue 500 VAL Chi-restraints excluded: chain 4 residue 521 GLU Chi-restraints excluded: chain 4 residue 548 SER Chi-restraints excluded: chain 4 residue 571 GLU Chi-restraints excluded: chain 5 residue 98 LYS Chi-restraints excluded: chain 5 residue 104 VAL Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL 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 137 ILE Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain A residue 211 HIS Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 199 PHE Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 306 THR Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 386 ASP Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 136 LEU Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain D residue 15 ARG Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 99 TYR Chi-restraints excluded: chain D residue 116 ASP Chi-restraints excluded: chain D residue 154 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 176 SER Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 63 LEU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 87 THR Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 218 ARG Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 121 SER Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 173 MET Chi-restraints excluded: chain G residue 237 ILE Chi-restraints excluded: chain G residue 249 ARG Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 71 VAL Chi-restraints excluded: chain H residue 76 ASP Chi-restraints excluded: chain H residue 130 ASP Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain I residue 11 THR Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 123 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 53 THR Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 59 ILE Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 109 HIS Chi-restraints excluded: chain J residue 115 LYS Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 152 ASP Chi-restraints excluded: chain K residue 154 ILE Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 204 THR Chi-restraints excluded: chain K residue 211 THR Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 220 THR Chi-restraints excluded: chain K residue 242 THR Chi-restraints excluded: chain K residue 246 VAL Chi-restraints excluded: chain L residue 12 ASN Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 THR Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 122 LYS Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 162 ASN Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 6 ILE Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 47 ASP Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 81 TYR Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 150 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 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 141 SER Chi-restraints excluded: chain Q residue 46 LYS Chi-restraints excluded: chain Q residue 63 SER Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 86 THR Chi-restraints excluded: chain Q residue 120 GLU Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 127 SER Chi-restraints excluded: chain S residue 19 VAL Chi-restraints excluded: chain S residue 42 TRP Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 51 VAL Chi-restraints excluded: chain S residue 59 VAL Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 82 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 VAL Chi-restraints excluded: chain U residue 37 LEU Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 105 LEU Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 91 VAL Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 112 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 49 LYS Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 126 LEU Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 82 VAL Chi-restraints excluded: chain Y residue 83 ASP Chi-restraints excluded: chain Y residue 85 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 68 ILE Chi-restraints excluded: chain a residue 68 PHE Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain a residue 144 VAL Chi-restraints excluded: chain b residue 1 MET Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 59 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 200 THR Chi-restraints excluded: chain b residue 256 LEU Chi-restraints excluded: chain b residue 280 ASN Chi-restraints excluded: chain b residue 285 VAL Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 440 ASN Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 559 VAL Chi-restraints excluded: chain b residue 565 VAL Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 36 GLN Chi-restraints excluded: chain c residue 44 ILE Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 54 SER Chi-restraints excluded: chain c residue 63 SER Chi-restraints excluded: chain c residue 65 THR Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 104 LEU Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 94 GLU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 99 ASN Chi-restraints excluded: chain e residue 109 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 36 LEU Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain j residue 72 ARG Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 68 SER Chi-restraints excluded: chain l residue 51 ILE Chi-restraints excluded: chain m residue 43 THR Chi-restraints excluded: chain m residue 57 ARG Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 116 SER Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 181 LEU Chi-restraints excluded: chain m residue 219 ILE Chi-restraints excluded: chain m residue 224 VAL Chi-restraints excluded: chain m residue 240 LYS Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 265 VAL Chi-restraints excluded: chain m residue 267 THR Chi-restraints excluded: chain m residue 269 VAL Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 316 ILE Chi-restraints excluded: chain m residue 317 SER Chi-restraints excluded: chain m residue 365 ILE Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 411 HIS Chi-restraints excluded: chain m residue 415 THR Chi-restraints excluded: chain m residue 419 SER Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 443 GLU Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 472 GLU Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 117 ILE Chi-restraints excluded: chain n residue 139 LEU Chi-restraints excluded: chain n residue 153 SER Chi-restraints excluded: chain n residue 158 ASP Chi-restraints excluded: chain n residue 186 VAL Chi-restraints excluded: chain n residue 215 PHE Chi-restraints excluded: chain n residue 251 LYS Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 377 GLU Chi-restraints excluded: chain n residue 427 ILE Chi-restraints excluded: chain n residue 458 SER Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 102 PHE Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain o residue 184 LEU Chi-restraints excluded: chain o residue 204 HIS Chi-restraints excluded: chain p residue 40 SER Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 218 THR Chi-restraints excluded: chain q residue 244 GLU Chi-restraints excluded: chain q residue 429 VAL Chi-restraints excluded: chain r residue 43 THR Chi-restraints excluded: chain r residue 124 LYS Chi-restraints excluded: chain r residue 150 MET Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 163 ARG Chi-restraints excluded: chain r residue 184 VAL Chi-restraints excluded: chain r residue 208 MET Chi-restraints excluded: chain r residue 210 THR Chi-restraints excluded: chain r residue 248 GLU Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain s residue 13 THR Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 50 ILE Chi-restraints excluded: chain s residue 61 LEU Chi-restraints excluded: chain s residue 73 GLU Chi-restraints excluded: chain t residue 18 ILE Chi-restraints excluded: chain t residue 79 SER Chi-restraints excluded: chain t residue 99 PHE Chi-restraints excluded: chain t residue 104 THR Chi-restraints excluded: chain t residue 134 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 244 ILE Chi-restraints excluded: chain t residue 250 ILE Chi-restraints excluded: chain t residue 303 ASN Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 63 LEU Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 104 GLU Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 92 SER Chi-restraints excluded: chain v residue 134 THR Chi-restraints excluded: chain v residue 161 PHE Chi-restraints excluded: chain v residue 168 GLU Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 236 ARG Chi-restraints excluded: chain v residue 243 ASP Chi-restraints excluded: chain v residue 247 GLU Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 61 LEU Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 90 LEU Chi-restraints excluded: chain w residue 96 THR Chi-restraints excluded: chain w residue 154 LEU Chi-restraints excluded: chain w residue 162 VAL Chi-restraints excluded: chain w residue 188 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 161 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 187 ASN Chi-restraints excluded: chain x residue 211 ARG Chi-restraints excluded: chain x residue 259 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 330 THR Chi-restraints excluded: chain x residue 342 THR Chi-restraints excluded: chain x residue 354 LYS Chi-restraints excluded: chain x residue 379 ASP Chi-restraints excluded: chain x residue 413 ASP Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 490 TYR Chi-restraints excluded: chain x residue 493 ASP Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 91 SER Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 121 ILE Chi-restraints excluded: chain y residue 137 VAL Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 193 VAL Chi-restraints excluded: chain y residue 202 TYR Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 208 LEU Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 48 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 843 optimal weight: 10.0000 chunk 1130 optimal weight: 6.9990 chunk 325 optimal weight: 6.9990 chunk 978 optimal weight: 5.9990 chunk 156 optimal weight: 10.0000 chunk 294 optimal weight: 10.0000 chunk 1063 optimal weight: 5.9990 chunk 444 optimal weight: 6.9990 chunk 1091 optimal weight: 0.9990 chunk 134 optimal weight: 10.0000 chunk 195 optimal weight: 30.0000 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 366 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 25 HIS L 106 GLN ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 74 GLN W 199 GLN ** b 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 440 ASN ** b 540 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 10 GLN ** m 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 25 GLN r 96 GLN ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 179 GLN ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 187 ASN x 325 HIS x 443 HIS z 10 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4035 r_free = 0.4035 target = 0.141995 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3590 r_free = 0.3590 target = 0.110864 restraints weight = 303893.218| |-----------------------------------------------------------------------------| r_work (start): 0.3550 rms_B_bonded: 1.90 r_work: 0.3244 rms_B_bonded: 3.08 restraints_weight: 0.5000 r_work: 0.3145 rms_B_bonded: 4.94 restraints_weight: 0.2500 r_work (final): 0.3145 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3136 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3136 r_free = 0.3136 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3111 r_free = 0.3111 target_work(ls_wunit_k1) = 0.084 | | occupancies: max = 1.00 min = 0.14 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3111 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.1834 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 163178 Z= 0.315 Angle : 0.675 13.129 236372 Z= 0.344 Chirality : 0.041 0.346 29107 Planarity : 0.005 0.055 17647 Dihedral : 23.631 179.952 62957 Min Nonbonded Distance : 1.830 Molprobity Statistics. All-atom Clashscore : 13.44 Ramachandran Plot: Outliers : 0.06 % Allowed : 10.36 % Favored : 89.59 % Rotamer: Outliers : 5.79 % Allowed : 26.49 % Favored : 67.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.93 % Cis-general : 0.22 % 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: -1.71 (0.08), residues: 10178 helix: 0.35 (0.08), residues: 3743 sheet: -1.37 (0.14), residues: 1252 loop : -2.27 (0.08), residues: 5183 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP x 263 HIS 0.013 0.001 HIS U 40 PHE 0.025 0.002 PHE D 16 TYR 0.032 0.002 TYR c 27 ARG 0.015 0.000 ARG c 35 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 50866.70 seconds wall clock time: 884 minutes 36.69 seconds (53076.69 seconds total)