Starting phenix.real_space_refine on Sun Feb 18 17:06:00 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bt6_30170/02_2024/7bt6_30170_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bt6_30170/02_2024/7bt6_30170.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.12 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bt6_30170/02_2024/7bt6_30170.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bt6_30170/02_2024/7bt6_30170.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bt6_30170/02_2024/7bt6_30170_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bt6_30170/02_2024/7bt6_30170_updated.pdb" } resolution = 3.12 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= 0.009 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 3 6.06 5 P 3247 5.49 5 Mg 2 5.21 5 S 166 5.16 5 C 71447 2.51 5 N 24376 2.21 5 O 34058 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped 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 ASP 142": "OD1" <-> "OD2" Residue "A ARG 149": "NH1" <-> "NH2" Residue "A ARG 190": "NH1" <-> "NH2" Residue "A ARG 193": "NH1" <-> "NH2" Residue "B TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 59": "OD1" <-> "OD2" Residue "B TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 94": "OE1" <-> "OE2" 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 TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 197": "OE1" <-> "OE2" Residue "B PHE 298": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 369": "NH1" <-> "NH2" Residue "C GLU 14": "OE1" <-> "OE2" Residue "C ASP 33": "OD1" <-> "OD2" Residue "C GLU 117": "OE1" <-> "OE2" Residue "C TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 147": "OE1" <-> "OE2" Residue "C ASP 155": "OD1" <-> "OD2" Residue "C TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 326": "NH1" <-> "NH2" Residue "C PHE 355": "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 PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 133": "OE1" <-> "OE2" Residue "D GLU 136": "OE1" <-> "OE2" Residue "D ASP 137": "OD1" <-> "OD2" Residue "D TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 186": "OE1" <-> "OE2" Residue "D GLU 188": "OE1" <-> "OE2" Residue "D ASP 191": "OD1" <-> "OD2" Residue "D GLU 193": "OE1" <-> "OE2" Residue "D GLU 217": "OE1" <-> "OE2" Residue "D PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 230": "OD1" <-> "OD2" Residue "D ASP 234": "OD1" <-> "OD2" Residue "D GLU 237": "OE1" <-> "OE2" Residue "D GLU 245": "OE1" <-> "OE2" Residue "D PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 257": "OE1" <-> "OE2" Residue "D GLU 280": "OE1" <-> "OE2" Residue "E TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 60": "OD1" <-> "OD2" Residue "E TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 129": "OE1" <-> "OE2" Residue "E GLU 136": "OE1" <-> "OE2" 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 39": "OE1" <-> "OE2" 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 PHE 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 170": "OE1" <-> "OE2" Residue "F GLU 187": "OE1" <-> "OE2" 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 GLU 234": "OE1" <-> "OE2" Residue "G TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 158": "OD1" <-> "OD2" Residue "G PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 202": "OE1" <-> "OE2" Residue "G ARG 204": "NH1" <-> "NH2" Residue "G GLU 208": "OE1" <-> "OE2" Residue "G ASP 219": "OD1" <-> "OD2" Residue "G PHE 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 224": "OD1" <-> "OD2" Residue "G GLU 228": "OE1" <-> "OE2" Residue "H TYR 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 23": "NH1" <-> "NH2" Residue "H PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 91": "NH1" <-> "NH2" Residue "H TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 130": "OD1" <-> "OD2" Residue "H ARG 166": "NH1" <-> "NH2" Residue "H ARG 168": "NH1" <-> "NH2" Residue "H ARG 173": "NH1" <-> "NH2" Residue "H TYR 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 189": "OE1" <-> "OE2" Residue "H ASP 190": "OD1" <-> "OD2" Residue "J GLU 25": "OE1" <-> "OE2" Residue "J ASP 28": "OD1" <-> "OD2" Residue "J GLU 38": "OE1" <-> "OE2" Residue "J ARG 51": "NH1" <-> "NH2" Residue "J TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 55": "NH1" <-> "NH2" Residue "J ARG 61": "NH1" <-> "NH2" Residue "J GLU 81": "OE1" <-> "OE2" Residue "J ASP 93": "OD1" <-> "OD2" Residue "J PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 108": "OE1" <-> "OE2" Residue "J ASP 111": "OD1" <-> "OD2" Residue "J ASP 117": "OD1" <-> "OD2" Residue "J TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 168": "OD1" <-> "OD2" Residue "J ASP 170": "OD1" <-> "OD2" Residue "L PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 15": "NH1" <-> "NH2" Residue "L ARG 42": "NH1" <-> "NH2" Residue "L ARG 49": "NH1" <-> "NH2" Residue "L ARG 73": "NH1" <-> "NH2" Residue "L PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 110": "OD1" <-> "OD2" Residue "L TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 134": "OE1" <-> "OE2" Residue "L GLU 155": "OE1" <-> "OE2" Residue "L GLU 164": "OE1" <-> "OE2" Residue "L ARG 171": "NH1" <-> "NH2" Residue "L GLU 176": "OE1" <-> "OE2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ASP 47": "OD1" <-> "OD2" Residue "M GLU 107": "OE1" <-> "OE2" Residue "M ARG 108": "NH1" <-> "NH2" Residue "N TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 20": "NH1" <-> "NH2" Residue "N TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 103": "OE1" <-> "OE2" Residue "N ASP 145": "OD1" <-> "OD2" Residue "N ARG 188": "NH1" <-> "NH2" Residue "N ARG 193": "NH1" <-> "NH2" Residue "N TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 4": "OE1" <-> "OE2" Residue "O PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 100": "OE1" <-> "OE2" Residue "O TYR 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 166": "OE1" <-> "OE2" 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 ARG 56": "NH1" <-> "NH2" Residue "P PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 103": "OE1" <-> "OE2" Residue "P ARG 126": "NH1" <-> "NH2" Residue "P TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 140": "OE1" <-> "OE2" Residue "P GLU 154": "OE1" <-> "OE2" Residue "P ARG 181": "NH1" <-> "NH2" Residue "Q ASP 22": "OD1" <-> "OD2" Residue "Q TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 92": "NH1" <-> "NH2" Residue "Q PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 95": "OE1" <-> "OE2" Residue "Q PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 148": "OE1" <-> "OE2" Residue "R ARG 5": "NH1" <-> "NH2" Residue "R GLU 31": "OE1" <-> "OE2" Residue "R ARG 62": "NH1" <-> "NH2" Residue "R GLU 72": "OE1" <-> "OE2" Residue "R ARG 104": "NH1" <-> "NH2" Residue "R ARG 110": "NH1" <-> "NH2" Residue "R ASP 111": "OD1" <-> "OD2" Residue "R ASP 148": "OD1" <-> "OD2" Residue "R GLU 152": "OE1" <-> "OE2" Residue "S PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 6": "OE1" <-> "OE2" Residue "S TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 17": "OE1" <-> "OE2" Residue "S PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 28": "NH1" <-> "NH2" Residue "S GLU 57": "OE1" <-> "OE2" Residue "S TYR 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 82": "OD1" <-> "OD2" Residue "S ASP 96": "OD1" <-> "OD2" Residue "S TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 109": "OD1" <-> "OD2" Residue "S ARG 117": "NH1" <-> "NH2" Residue "S PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 128": "OE1" <-> "OE2" Residue "S PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 38": "OD1" <-> "OD2" Residue "T ASP 41": "OD1" <-> "OD2" Residue "T ARG 88": "NH1" <-> "NH2" Residue "T PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 108": "NH1" <-> "NH2" Residue "T ARG 139": "NH1" <-> "NH2" Residue "T TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 91": "OD1" <-> "OD2" Residue "U PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 27": "OD1" <-> "OD2" Residue "V ARG 32": "NH1" <-> "NH2" Residue "V ARG 70": "NH1" <-> "NH2" Residue "V ARG 88": "NH1" <-> "NH2" Residue "V ASP 89": "OD1" <-> "OD2" Residue "V TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 97": "OD1" <-> "OD2" Residue "W ARG 31": "NH1" <-> "NH2" Residue "W TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 49": "NH1" <-> "NH2" Residue "W ARG 57": "NH1" <-> "NH2" Residue "W GLU 79": "OE1" <-> "OE2" Residue "W ARG 81": "NH1" <-> "NH2" Residue "W GLU 82": "OE1" <-> "OE2" Residue "W GLU 83": "OE1" <-> "OE2" Residue "W TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 114": "OE1" <-> "OE2" Residue "W TYR 115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 166": "NH1" <-> "NH2" Residue "W ARG 198": "NH1" <-> "NH2" Residue "X GLU 104": "OE1" <-> "OE2" Residue "X ASP 106": "OD1" <-> "OD2" Residue "X ARG 125": "NH1" <-> "NH2" Residue "X ASP 131": "OD1" <-> "OD2" Residue "X ARG 138": "NH1" <-> "NH2" Residue "X TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 52": "NH1" <-> "NH2" Residue "Y TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 121": "NH1" <-> "NH2" Residue "Z PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 30": "OD1" <-> "OD2" Residue "Z PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 84": "NH1" <-> "NH2" Residue "Z ASP 88": "OD1" <-> "OD2" Residue "Z GLU 90": "OE1" <-> "OE2" Residue "Z PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 108": "OE1" <-> "OE2" Residue "Z ARG 135": "NH1" <-> "NH2" Residue "a PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 76": "OD1" <-> "OD2" Residue "a GLU 84": "OE1" <-> "OE2" Residue "a GLU 97": "OE1" <-> "OE2" Residue "a GLU 136": "OE1" <-> "OE2" Residue "b ASP 7": "OD1" <-> "OD2" Residue "b ASP 19": "OD1" <-> "OD2" Residue "b ARG 24": "NH1" <-> "NH2" Residue "b ARG 27": "NH1" <-> "NH2" Residue "b ARG 34": "NH1" <-> "NH2" Residue "b ARG 43": "NH1" <-> "NH2" Residue "b GLU 59": "OE1" <-> "OE2" Residue "b PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 73": "OD1" <-> "OD2" Residue "b ARG 79": "NH1" <-> "NH2" Residue "b ASP 83": "OD1" <-> "OD2" Residue "b TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 110": "NH1" <-> "NH2" Residue "b ASP 111": "OD1" <-> "OD2" 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 TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 151": "OE1" <-> "OE2" Residue "b ARG 154": "NH1" <-> "NH2" Residue "b ASP 191": "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 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 220": "OD1" <-> "OD2" Residue "b ASP 226": "OD1" <-> "OD2" Residue "b ASP 255": "OD1" <-> "OD2" Residue "b PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 296": "OE1" <-> "OE2" Residue "b ASP 299": "OD1" <-> "OD2" Residue "b ARG 302": "NH1" <-> "NH2" Residue "b GLU 311": "OE1" <-> "OE2" Residue "b ARG 332": "NH1" <-> "NH2" Residue "b GLU 337": "OE1" <-> "OE2" Residue "b ASP 371": "OD1" <-> "OD2" Residue "b PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 389": "OD1" <-> "OD2" Residue "b ASP 418": "OD1" <-> "OD2" Residue "b TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 423": "OE1" <-> "OE2" Residue "b TYR 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 444": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 460": "OE1" <-> "OE2" Residue "b PHE 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 479": "OD1" <-> "OD2" Residue "b GLU 482": "OE1" <-> "OE2" Residue "b GLU 485": "OE1" <-> "OE2" Residue "b ASP 487": "OD1" <-> "OD2" Residue "b ASP 488": "OD1" <-> "OD2" Residue "b GLU 491": "OE1" <-> "OE2" Residue "b ARG 510": "NH1" <-> "NH2" Residue "c TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 52": "NH1" <-> "NH2" Residue "c GLU 57": "OE1" <-> "OE2" Residue "c TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 76": "OE1" <-> "OE2" Residue "d TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 70": "NH1" <-> "NH2" Residue "d ARG 79": "NH1" <-> "NH2" Residue "d GLU 83": "OE1" <-> "OE2" Residue "e TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 3": "OE1" <-> "OE2" Residue "f TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 43": "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 87": "OE1" <-> "OE2" Residue "h ASP 23": "OD1" <-> "OD2" Residue "h ASP 79": "OD1" <-> "OD2" Residue "h GLU 102": "OE1" <-> "OE2" Residue "h ARG 105": "NH1" <-> "NH2" Residue "i TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 63": "NH1" <-> "NH2" Residue "k ASP 7": "OD1" <-> "OD2" Residue "k PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 58": "OD1" <-> "OD2" Residue "m ASP 32": "OD1" <-> "OD2" Residue "m PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 ASP 102": "OD1" <-> "OD2" Residue "m TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 110": "NH1" <-> "NH2" Residue "m TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 139": "OD1" <-> "OD2" Residue "m PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 147": "NH1" <-> "NH2" Residue "m ARG 149": "NH1" <-> "NH2" Residue "m GLU 166": "OE1" <-> "OE2" Residue "m ASP 167": "OD1" <-> "OD2" Residue "m ASP 178": "OD1" <-> "OD2" Residue "m GLU 200": "OE1" <-> "OE2" Residue "m PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 233": "OD1" <-> "OD2" Residue "m ARG 238": "NH1" <-> "NH2" Residue "m GLU 243": "OE1" <-> "OE2" Residue "m GLU 244": "OE1" <-> "OE2" Residue "m TYR 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 379": "OE1" <-> "OE2" Residue "m PHE 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 413": "OE1" <-> "OE2" Residue "m GLU 417": "OE1" <-> "OE2" Residue "m ASP 423": "OD1" <-> "OD2" Residue "m GLU 426": "OE1" <-> "OE2" Residue "m ARG 437": "NH1" <-> "NH2" Residue "m ASP 456": "OD1" <-> "OD2" Residue "m ARG 459": "NH1" <-> "NH2" Residue "m PHE 465": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 36": "NH1" <-> "NH2" Residue "p ASP 38": "OD1" <-> "OD2" Residue "p PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 9": "NH1" <-> "NH2" Residue "r ASP 19": "OD1" <-> "OD2" Residue "r GLU 22": "OE1" <-> "OE2" Residue "r GLU 28": "OE1" <-> "OE2" Residue "r ARG 30": "NH1" <-> "NH2" Residue "r GLU 31": "OE1" <-> "OE2" Residue "r PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 57": "OE1" <-> "OE2" Residue "r ASP 85": "OD1" <-> "OD2" Residue "r TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 95": "OE1" <-> "OE2" 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 188": "OE1" <-> "OE2" Residue "r GLU 248": "OE1" <-> "OE2" Residue "r ARG 251": "NH1" <-> "NH2" Residue "u ARG 2": "NH1" <-> "NH2" Residue "u TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 23": "NH1" <-> "NH2" Residue "u ASP 25": "OD1" <-> "OD2" Residue "u PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 33": "NH1" <-> "NH2" Residue "u ARG 43": "NH1" <-> "NH2" Residue "u ARG 44": "NH1" <-> "NH2" Residue "u ARG 56": "NH1" <-> "NH2" Residue "u ARG 75": "NH1" <-> "NH2" Residue "u ARG 80": "NH1" <-> "NH2" Residue "u ARG 83": "NH1" <-> "NH2" Residue "u GLU 97": "OE1" <-> "OE2" Residue "u GLU 98": "OE1" <-> "OE2" Residue "u GLU 104": "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 ASP 119": "OD1" <-> "OD2" Residue "u ARG 122": "NH1" <-> "NH2" Residue "u GLU 128": "OE1" <-> "OE2" Residue "u GLU 138": "OE1" <-> "OE2" Residue "v PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 56": "OD1" <-> "OD2" Residue "v ASP 83": "OD1" <-> "OD2" Residue "v TYR 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 112": "OD1" <-> "OD2" Residue "v GLU 115": "OE1" <-> "OE2" Residue "v PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 127": "OD1" <-> "OD2" Residue "v PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 149": "OD1" <-> "OD2" Residue "v TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 163": "OD1" <-> "OD2" Residue "v PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 168": "OE1" <-> "OE2" Residue "v ASP 171": "OD1" <-> "OD2" Residue "v ASP 189": "OD1" <-> "OD2" Residue "v GLU 194": "OE1" <-> "OE2" Residue "v ASP 212": "OD1" <-> "OD2" Residue "v ASP 243": "OD1" <-> "OD2" Residue "v ASP 281": "OD1" <-> "OD2" Residue "v PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 22": "OD1" <-> "OD2" Residue "w ASP 38": "OD1" <-> "OD2" Residue "w ASP 40": "OD1" <-> "OD2" Residue "w GLU 48": "OE1" <-> "OE2" Residue "w ASP 94": "OD1" <-> "OD2" Residue "w ASP 98": "OD1" <-> "OD2" Residue "w ARG 101": "NH1" <-> "NH2" Residue "w GLU 127": "OE1" <-> "OE2" Residue "w ARG 128": "NH1" <-> "NH2" Residue "w GLU 136": "OE1" <-> "OE2" Residue "w ASP 155": "OD1" <-> "OD2" Residue "w ASP 175": "OD1" <-> "OD2" Residue "w GLU 183": "OE1" <-> "OE2" Residue "x ASP 28": "OD1" <-> "OD2" Residue "x PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 40": "OD1" <-> "OD2" Residue "x PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 165": "OD1" <-> "OD2" Residue "x GLU 199": "OE1" <-> "OE2" Residue "x ASP 207": "OD1" <-> "OD2" Residue "x ASP 214": "OD1" <-> "OD2" Residue "x ASP 264": "OD1" <-> "OD2" Residue "x TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 305": "OD1" <-> "OD2" Residue "x ASP 331": "OD1" <-> "OD2" Residue "x PHE 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 350": "OE1" <-> "OE2" Residue "x TYR 360": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 416": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 423": "OD1" <-> "OD2" Residue "x GLU 488": "OE1" <-> "OE2" Residue "x TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 8": "OE1" <-> "OE2" Residue "y PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 85": "NH1" <-> "NH2" Residue "y GLU 98": "OE1" <-> "OE2" Residue "y ARG 100": "NH1" <-> "NH2" Residue "y TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 120": "OD1" <-> "OD2" Residue "y GLU 172": "OE1" <-> "OE2" Residue "y TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 209": "OD1" <-> "OD2" Residue "y ASP 226": "OD1" <-> "OD2" Residue "y GLU 230": "OE1" <-> "OE2" Residue "z ARG 6": "NH1" <-> "NH2" Residue "z PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 27": "OD1" <-> "OD2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z GLU 30": "OE1" <-> "OE2" Residue "z GLU 39": "OE1" <-> "OE2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 133299 Number of models: 1 Model: "" Number of chains: 52 Chain: "A" Number of atoms: 1377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1377 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 168} 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: 2559 Number of conformers: 1 Conformer: "" Number of residues, atoms: 334, 2559 Classifications: {'peptide': 334} Link IDs: {'PCIS': 1, 'PTRANS': 14, 'TRANS': 318} Chain breaks: 1 Chain: "D" Number of atoms: 2176 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2176 Classifications: {'peptide': 271} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 259} 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: 1249 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1249 Classifications: {'peptide': 162} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 152} Chain: "H" Number of atoms: 1510 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1510 Classifications: {'peptide': 190} Link IDs: {'CIS': 2, 'PTRANS': 4, 'TRANS': 183} 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: "L" Number of atoms: 1459 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1459 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 8, 'TRANS': 173} Chain: "M" Number of atoms: 1059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1059 Classifications: {'peptide': 137} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 131} Chain: "N" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1570 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 4, 'TRANS': 178} Chain breaks: 1 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: 1241 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1241 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 2, 'TRANS': 151} 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: {'PTRANS': 6, 'TRANS': 112} Chain breaks: 1 Chain: "U" Number of atoms: 812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 812 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 2, 'TRANS': 99} Chain: "V" Number of atoms: 997 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 997 Classifications: {'peptide': 135} Link IDs: {'PTRANS': 7, 'TRANS': 127} 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: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 687 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 2, 'TRANS': 83} Chain: "Y" Number of atoms: 984 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 984 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 5, 'TRANS': 119} Chain: "Z" Number of atoms: 1092 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1092 Classifications: {'peptide': 135} Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 127} Chain: "a" Number of atoms: 735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 735 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 5, 'TRANS': 87} Chain: "b" Number of atoms: 4146 Number of conformers: 1 Conformer: "" Number of residues, atoms: 510, 4146 Classifications: {'peptide': 510} Link IDs: {'CIS': 1, 'PTRANS': 23, 'TRANS': 485} 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: 865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 865 Classifications: {'peptide': 106} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 101} 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: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 819 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 4, 'TRANS': 99} 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: 750 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 750 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "j" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 603 Classifications: {'peptide': 77} Link IDs: {'PCIS': 1, 'TRANS': 75} Chain breaks: 1 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: "m" Number of atoms: 3639 Number of conformers: 1 Conformer: "" Number of residues, atoms: 452, 3639 Classifications: {'peptide': 452} Link IDs: {'CIS': 5, 'PTRANS': 22, 'TRANS': 424} Chain breaks: 1 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: "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: "u" Number of atoms: 1216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1216 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 5, 'TRANS': 138} Chain: "v" Number of atoms: 2318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2318 Classifications: {'peptide': 287} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 273} Chain breaks: 1 Chain: "w" Number of atoms: 1448 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1448 Classifications: {'peptide': 182} Link IDs: {'CIS': 1, 'PTRANS': 12, 'TRANS': 168} Chain breaks: 1 Chain: "x" Number of atoms: 3807 Number of conformers: 1 Conformer: "" Number of residues, atoms: 488, 3807 Classifications: {'peptide': 488} Link IDs: {'CIS': 1, 'PTRANS': 25, 'TRANS': 461} Chain breaks: 5 Chain: "y" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1849 Classifications: {'peptide': 244} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 234} Chain: "z" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 444 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain: "1" Number of atoms: 63385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2962, 63385 Classifications: {'RNA': 2962} Modifications used: {'rna2p_pur': 331, 'rna2p_pyr': 241, 'rna3p_pur': 1322, 'rna3p_pyr': 1068} Link IDs: {'rna2p': 572, 'rna3p': 2389} Chain breaks: 11 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': 8, 'rna3p_pur': 57, 'rna3p_pyr': 50} Link IDs: {'rna2p': 13, 'rna3p': 107} 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 45481 SG CYS j 19 160.920 119.235 181.385 1.00 4.81 S ATOM 45506 SG CYS j 22 162.392 116.640 178.964 1.00 6.69 S ATOM 45606 SG CYS j 34 158.715 118.104 178.606 1.00 4.37 S ATOM 45624 SG CYS j 37 159.804 115.714 181.346 1.00 4.26 S ATOM 50587 SG CYS p 39 117.792 172.133 190.974 1.00 16.33 S ATOM 50610 SG CYS p 42 119.940 175.127 192.109 1.00 16.73 S ATOM 50719 SG CYS p 57 120.924 172.272 189.490 1.00 18.24 S ATOM 50737 SG CYS p 60 120.929 172.185 193.531 1.00 21.96 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: 49.71, per 1000 atoms: 0.37 Number of scatterers: 133299 At special positions: 0 Unit cell: (236.225, 236.225, 269.186, 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 3 29.99 S 166 16.00 P 3247 15.00 Mg 2 11.99 O 34058 8.00 N 24376 7.00 C 71447 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=2.04 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=2.04 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: 44.29 Conformation dependent library (CDL) restraints added in 8.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN j 100 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 19 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 37 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 22 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 34 " pdb=" ZN p 501 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 39 " 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 60 " Number of angles added : 12 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15076 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: 267 helices and 82 sheets defined 41.3% alpha, 14.6% beta 829 base pairs and 1623 stacking pairs defined. Time for finding SS restraints: 64.42 Creating SS restraints... Processing helix chain 'A' and resid 33 through 39 removed outlier: 3.720A pdb=" N ARG A 37 " --> pdb=" O ASP A 33 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N HIS A 38 " --> pdb=" O TYR A 34 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLY A 39 " --> pdb=" O ALA A 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 33 through 39' Processing helix chain 'A' and resid 181 through 193 removed outlier: 3.770A pdb=" N ALA A 185 " --> pdb=" O LYS A 181 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N LEU A 191 " --> pdb=" O HIS A 187 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N LYS A 192 " --> pdb=" O LYS A 188 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG A 193 " --> pdb=" O TYR A 189 " (cutoff:3.500A) Processing helix chain 'B' and resid 111 through 120 removed outlier: 4.181A pdb=" N ARG B 117 " --> pdb=" O GLU B 113 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N PHE B 118 " --> pdb=" O VAL B 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N TYR B 119 " --> pdb=" O LYS B 115 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N LYS B 120 " --> pdb=" O ARG B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 130 through 137 removed outlier: 3.598A pdb=" N ALA B 135 " --> pdb=" O THR B 131 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS B 136 " --> pdb=" O LYS B 132 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N TYR B 137 " --> pdb=" O TYR B 133 " (cutoff:3.500A) Processing helix chain 'B' and resid 141 through 154 removed outlier: 5.844A pdb=" N GLU B 145 " --> pdb=" O GLY B 141 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ARG B 146 " --> pdb=" O ALA B 142 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLU B 147 " --> pdb=" O GLY B 143 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ARG B 150 " --> pdb=" O ARG B 146 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 170 removed outlier: 4.729A pdb=" N THR B 169 " --> pdb=" O GLN B 165 " (cutoff:3.500A) Proline residue: B 170 - end of helix No H-bonds generated for 'chain 'B' and resid 165 through 170' Processing helix chain 'B' and resid 187 through 199 Processing helix chain 'B' and resid 204 through 209 removed outlier: 3.929A 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: 4.158A 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: 3.893A pdb=" N SER C 41 " --> pdb=" O THR C 37 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LYS C 44 " --> pdb=" O THR C 40 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ASN C 45 " --> pdb=" O SER C 41 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N LYS C 46 " --> pdb=" O VAL C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 114 through 131 removed outlier: 3.761A pdb=" N ALA C 128 " --> pdb=" O SER C 124 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N THR C 129 " --> pdb=" O ALA C 125 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ALA C 130 " --> pdb=" O ILE C 126 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N VAL C 131 " --> pdb=" O ALA C 127 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 139 removed outlier: 3.720A pdb=" N LEU C 136 " --> pdb=" O ALA C 132 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLY C 139 " --> pdb=" O VAL C 135 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 159 removed outlier: 4.678A pdb=" N SER C 158 " --> pdb=" O THR C 154 " (cutoff:3.500A) removed outlier: 3.856A 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 removed outlier: 3.637A pdb=" N VAL C 166 " --> pdb=" O THR C 162 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N VAL C 172 " --> pdb=" O ALA C 168 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLY C 173 " --> pdb=" O LEU C 169 " (cutoff:3.500A) Processing helix chain 'C' and resid 174 through 185 removed outlier: 4.014A pdb=" N VAL C 181 " --> pdb=" O ASP C 177 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N LEU C 182 " --> pdb=" O LEU C 178 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LYS C 183 " --> pdb=" O LEU C 179 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N SER C 184 " --> pdb=" O LYS C 180 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N LYS C 185 " --> pdb=" O VAL C 181 " (cutoff:3.500A) Processing helix chain 'C' and resid 191 through 196 removed outlier: 4.136A pdb=" N ARG C 195 " --> pdb=" O LYS C 191 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN C 196 " --> pdb=" O GLY C 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 191 through 196' Processing helix chain 'C' and resid 214 through 220 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: 4.262A pdb=" N THR C 256 " --> pdb=" O GLU C 252 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LYS C 257 " --> pdb=" O ALA C 253 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 258 " --> pdb=" O ALA C 254 " (cutoff:3.500A) removed outlier: 5.441A pdb=" N ASP C 259 " --> pdb=" O PHE C 255 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLN C 260 " --> pdb=" O THR C 256 " (cutoff:3.500A) Processing helix chain 'C' and resid 285 through 292 removed outlier: 3.536A pdb=" N ILE C 289 " --> pdb=" O ASP C 285 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 299 removed outlier: 3.854A pdb=" N ALA C 298 " --> pdb=" O GLU C 294 " (cutoff:3.500A) Processing helix chain 'C' and resid 320 through 328 removed outlier: 4.219A pdb=" N ASN C 328 " --> pdb=" O LEU C 324 " (cutoff:3.500A) Processing helix chain 'C' and resid 330 through 338 removed outlier: 3.501A pdb=" N ALA C 335 " --> pdb=" O ALA C 331 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ALA C 336 " --> pdb=" O LYS C 332 " (cutoff:3.500A) Processing helix chain 'C' and resid 352 through 361 removed outlier: 3.657A pdb=" N THR C 356 " --> pdb=" O ALA C 352 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LYS C 360 " --> pdb=" O THR C 356 " (cutoff:3.500A) Processing helix chain 'D' and resid 9 through 16 Processing helix chain 'D' and resid 20 through 26 removed outlier: 4.110A pdb=" N GLY D 26 " --> pdb=" O ARG D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 38 removed outlier: 3.812A pdb=" N LYS D 34 " --> pdb=" O TYR D 30 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG D 35 " --> pdb=" O TYR D 31 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 87 removed outlier: 4.066A pdb=" N TYR D 86 " --> pdb=" O GLU D 82 " (cutoff:3.500A) Processing helix chain 'D' and resid 94 through 114 removed outlier: 3.639A pdb=" N GLY D 114 " --> pdb=" O LEU D 110 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 170 removed outlier: 4.141A pdb=" N GLY D 161 " --> pdb=" O ALA D 157 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ALA D 162 " --> pdb=" O ARG D 158 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU D 163 " --> pdb=" O VAL D 159 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLY D 170 " --> pdb=" O ALA D 166 " (cutoff:3.500A) Processing helix chain 'D' and resid 191 through 201 removed outlier: 3.696A pdb=" N LEU D 195 " --> pdb=" O ASP D 191 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N TYR D 198 " --> pdb=" O LEU D 194 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE D 199 " --> pdb=" O LEU D 195 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N PHE D 200 " --> pdb=" O ARG D 196 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLY D 201 " --> pdb=" O SER D 197 " (cutoff:3.500A) Processing helix chain 'D' and resid 202 through 215 removed outlier: 4.907A pdb=" N ASP D 213 " --> pdb=" O GLU D 209 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ASP D 214 " --> pdb=" O GLU D 210 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP D 215 " --> pdb=" O LEU D 211 " (cutoff:3.500A) Processing helix chain 'D' and resid 216 through 223 removed outlier: 3.631A pdb=" N LEU D 222 " --> pdb=" O ARG D 218 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N PHE D 223 " --> pdb=" O PHE D 219 " (cutoff:3.500A) Processing helix chain 'D' and resid 224 through 230 removed outlier: 3.999A pdb=" N ALA D 228 " --> pdb=" O LYS D 224 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ASP D 229 " --> pdb=" O GLY D 225 " (cutoff:3.500A) Processing helix chain 'D' and resid 234 through 250 removed outlier: 3.808A pdb=" N ASP D 238 " --> pdb=" O ASP D 234 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N THR D 241 " --> pdb=" O GLU D 237 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N SER D 242 " --> pdb=" O ASP D 238 " (cutoff:3.500A) Processing helix chain 'D' and resid 261 through 273 removed outlier: 3.962A pdb=" N TYR D 265 " --> pdb=" O THR D 261 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LYS D 271 " --> pdb=" O ALA D 267 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N TYR D 272 " --> pdb=" O GLU D 268 " (cutoff:3.500A) Processing helix chain 'D' and resid 278 through 292 removed outlier: 3.989A pdb=" N ARG D 282 " --> pdb=" O SER D 278 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA D 284 " --> pdb=" O GLU D 280 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL D 286 " --> pdb=" O ARG D 282 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ALA D 287 " --> pdb=" O ALA D 283 " (cutoff:3.500A) Processing helix chain 'E' and resid 80 through 85 removed outlier: 4.489A pdb=" N VAL E 84 " --> pdb=" O ASN E 80 " (cutoff:3.500A) removed outlier: 6.207A 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: 4.471A pdb=" N PHE E 106 " --> pdb=" O ASN E 102 " (cutoff:3.500A) removed outlier: 4.465A 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: 3.894A pdb=" N VAL E 135 " --> pdb=" O LYS E 131 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N GLU E 136 " --> pdb=" O ALA E 132 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL E 141 " --> pdb=" O ASP E 137 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ALA E 147 " --> pdb=" O LYS E 143 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLU E 148 " --> pdb=" O ALA E 144 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 161 removed outlier: 3.696A pdb=" N SER E 160 " --> pdb=" O LYS E 156 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ALA E 161 " --> pdb=" O GLN E 157 " (cutoff:3.500A) Processing helix chain 'F' and resid 26 through 73 removed outlier: 5.174A pdb=" N ARG F 30 " --> pdb=" O VAL F 26 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LYS F 38 " --> pdb=" O LYS F 34 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU F 39 " --> pdb=" O ALA F 35 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS F 40 " --> pdb=" O ALA F 36 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA F 42 " --> pdb=" O LYS F 38 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LYS F 53 " --> pdb=" O ALA F 49 " (cutoff:3.500A) Processing helix chain 'F' and resid 96 through 107 removed outlier: 3.538A pdb=" N LEU F 103 " --> pdb=" O PRO F 99 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLN F 104 " --> pdb=" O ARG F 100 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG F 107 " --> pdb=" O LEU F 103 " (cutoff:3.500A) Processing helix chain 'F' and resid 120 through 131 removed outlier: 4.202A pdb=" N GLU F 125 " --> pdb=" O LYS F 121 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N LEU F 126 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU F 131 " --> pdb=" O LEU F 127 " (cutoff:3.500A) Processing helix chain 'F' and resid 140 through 151 Processing helix chain 'F' and resid 165 through 173 removed outlier: 3.952A pdb=" N ILE F 169 " --> pdb=" O ASP F 165 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASN F 172 " --> pdb=" O ILE F 168 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 191 removed outlier: 3.671A pdb=" N LEU F 184 " --> pdb=" O SER F 180 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N VAL F 191 " --> pdb=" O GLU F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 194 through 203 removed outlier: 3.620A pdb=" N LEU F 202 " --> pdb=" O ALA F 198 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N TRP F 203 " --> pdb=" O ASN F 199 " (cutoff:3.500A) Processing helix chain 'F' and resid 234 through 244 removed outlier: 4.688A pdb=" N LYS F 238 " --> pdb=" O GLU F 234 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N SER F 242 " --> pdb=" O LYS F 238 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 77 removed outlier: 4.600A pdb=" N ALA G 76 " --> pdb=" O PRO G 72 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLN G 77 " --> pdb=" O PRO G 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 72 through 77' Processing helix chain 'G' and resid 83 through 96 removed outlier: 3.551A pdb=" N LYS G 92 " --> pdb=" O ALA G 88 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LYS G 96 " --> pdb=" O LYS G 92 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 116 removed outlier: 4.616A pdb=" N ALA G 115 " --> pdb=" O LYS G 111 " (cutoff:3.500A) Processing helix chain 'G' and resid 135 through 146 removed outlier: 4.643A pdb=" N GLU G 144 " --> pdb=" O VAL G 140 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN G 145 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N LYS G 146 " --> pdb=" O LEU G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 159 through 174 removed outlier: 4.688A pdb=" N VAL G 163 " --> pdb=" O PRO G 159 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N PHE G 165 " --> pdb=" O GLU G 161 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N LEU G 166 " --> pdb=" O LEU G 162 " (cutoff:3.500A) Proline residue: G 167 - end of helix removed outlier: 3.595A pdb=" N LYS G 172 " --> pdb=" O ALA G 168 " (cutoff:3.500A) Processing helix chain 'G' and resid 182 through 191 removed outlier: 4.777A pdb=" N LEU G 186 " --> pdb=" O GLY G 182 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N LEU G 189 " --> pdb=" O ARG G 185 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL G 190 " --> pdb=" O LEU G 186 " (cutoff:3.500A) Processing helix chain 'G' and resid 207 through 229 removed outlier: 3.792A pdb=" N ALA G 220 " --> pdb=" O SER G 216 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N ASP G 224 " --> pdb=" O ALA G 220 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N LYS G 225 " --> pdb=" O ASN G 221 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N TYR G 226 " --> pdb=" O PHE G 222 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N ASP G 227 " --> pdb=" O ALA G 223 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N GLU G 228 " --> pdb=" O ASP G 224 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL G 229 " --> pdb=" O LYS G 225 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 84 removed outlier: 3.805A pdb=" N ALA H 67 " --> pdb=" O LYS H 63 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N LEU H 68 " --> pdb=" O HIS H 64 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N ARG H 69 " --> pdb=" O VAL H 65 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N THR H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N VAL H 71 " --> pdb=" O ALA H 67 " (cutoff:3.500A) Processing helix chain 'H' and resid 150 through 166 removed outlier: 4.291A pdb=" N GLN H 156 " --> pdb=" O GLU H 152 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N CYS H 165 " --> pdb=" O LEU H 161 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ARG H 166 " --> pdb=" O GLN H 162 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 176 removed outlier: 5.768A pdb=" N LEU H 176 " --> pdb=" O ILE H 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 27 through 41 removed outlier: 3.697A pdb=" N LEU J 37 " --> pdb=" O ALA J 33 " (cutoff:3.500A) Processing helix chain 'J' and resid 73 through 88 removed outlier: 4.020A pdb=" N GLU J 77 " --> pdb=" O GLY J 73 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE J 79 " --> pdb=" O LYS J 75 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEU J 84 " --> pdb=" O LEU J 80 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N LYS J 85 " --> pdb=" O GLU J 81 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N VAL J 86 " --> pdb=" O ARG J 82 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N LYS J 87 " --> pdb=" O GLY J 83 " (cutoff:3.500A) Processing helix chain 'J' and resid 136 through 141 removed outlier: 3.929A pdb=" N ARG J 140 " --> pdb=" O ALA J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 155 through 168 removed outlier: 3.545A pdb=" N THR J 159 " --> pdb=" O THR J 155 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS J 166 " --> pdb=" O TRP J 162 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N TYR J 167 " --> pdb=" O PHE J 163 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N ASP J 168 " --> pdb=" O LYS J 164 " (cutoff:3.500A) Processing helix chain 'L' and resid 27 through 47 removed outlier: 3.763A pdb=" N LYS L 32 " --> pdb=" O GLN L 28 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL L 33 " --> pdb=" O ALA L 29 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALA L 44 " --> pdb=" O ALA L 40 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALA L 47 " --> pdb=" O ALA L 43 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 67 removed outlier: 3.915A pdb=" N ASN L 66 " --> pdb=" O THR L 62 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N ARG L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 62 through 67' Processing helix chain 'L' and resid 76 through 84 removed outlier: 3.671A pdb=" N VAL L 80 " --> pdb=" O THR L 76 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LYS L 81 " --> pdb=" O LEU L 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 86 through 94 removed outlier: 4.055A pdb=" N THR L 92 " --> pdb=" O ALA L 88 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILE L 93 " --> pdb=" O TYR L 89 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLY L 94 " --> pdb=" O ALA L 90 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 123 removed outlier: 4.246A pdb=" N GLU L 118 " --> pdb=" O GLN L 114 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N TYR L 119 " --> pdb=" O ARG L 115 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN L 120 " --> pdb=" O LEU L 116 " (cutoff:3.500A) Processing helix chain 'L' and resid 140 through 146 removed outlier: 3.754A pdb=" N THR L 144 " --> pdb=" O SER L 140 " (cutoff:3.500A) Proline residue: L 146 - end of helix Processing helix chain 'L' and resid 165 through 180 removed outlier: 5.941A pdb=" N THR L 169 " --> pdb=" O SER L 165 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LEU L 170 " --> pdb=" O ALA L 166 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS L 177 " --> pdb=" O ALA L 173 " (cutoff:3.500A) Processing helix chain 'L' and resid 181 through 193 removed outlier: 4.299A pdb=" N GLU L 192 " --> pdb=" O ARG L 188 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ALA L 193 " --> pdb=" O GLU L 189 " (cutoff:3.500A) Processing helix chain 'M' and resid 59 through 64 removed outlier: 4.103A pdb=" N VAL M 63 " --> pdb=" O ASN M 59 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N VAL M 64 " --> pdb=" O LEU M 60 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 59 through 64' Processing helix chain 'M' and resid 77 through 89 removed outlier: 3.722A pdb=" N ALA M 86 " --> pdb=" O SER M 82 " (cutoff:3.500A) Processing helix chain 'M' and resid 90 through 98 removed outlier: 4.015A pdb=" N SER M 97 " --> pdb=" O LYS M 93 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N SER M 98 " --> pdb=" O TRP M 94 " (cutoff:3.500A) Processing helix chain 'M' and resid 99 through 112 removed outlier: 3.983A pdb=" N ALA M 111 " --> pdb=" O GLU M 107 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LEU M 112 " --> pdb=" O ARG M 108 " (cutoff:3.500A) Processing helix chain 'M' and resid 113 through 136 removed outlier: 3.758A pdb=" N MET M 121 " --> pdb=" O ARG M 117 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N THR M 130 " --> pdb=" O GLN M 126 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ALA M 136 " --> pdb=" O LYS M 132 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 14 removed outlier: 3.974A pdb=" N LEU N 10 " --> pdb=" O TYR N 6 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N LYS N 13 " --> pdb=" O GLU N 9 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LYS N 14 " --> pdb=" O LEU N 10 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 33 removed outlier: 3.810A pdb=" N LEU N 22 " --> pdb=" O VAL N 18 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG N 24 " --> pdb=" O ARG N 20 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TRP N 28 " --> pdb=" O ARG N 24 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG N 31 " --> pdb=" O VAL N 27 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLN N 32 " --> pdb=" O TRP N 28 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N LYS N 33 " --> pdb=" O GLU N 29 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 52 removed outlier: 3.585A pdb=" N ARG N 50 " --> pdb=" O ASP N 46 " (cutoff:3.500A) Processing helix chain 'N' and resid 97 through 111 removed outlier: 3.753A pdb=" N GLU N 103 " --> pdb=" O ARG N 99 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ARG N 108 " --> pdb=" O GLU N 104 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ARG N 109 " --> pdb=" O ARG N 105 " (cutoff:3.500A) Processing helix chain 'N' and resid 139 through 145 removed outlier: 5.112A pdb=" N ASP N 145 " --> pdb=" O ALA N 141 " (cutoff:3.500A) Processing helix chain 'N' and resid 158 through 163 removed outlier: 3.512A pdb=" N ARG N 162 " --> pdb=" O HIS N 158 " (cutoff:3.500A) Processing helix chain 'N' and resid 165 through 173 Processing helix chain 'N' and resid 183 through 196 removed outlier: 3.971A pdb=" N LYS N 189 " --> pdb=" O ALA N 185 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LYS N 192 " --> pdb=" O ARG N 188 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N THR N 196 " --> pdb=" O LYS N 192 " (cutoff:3.500A) Processing helix chain 'N' and resid 147 through 153 removed outlier: 5.289A pdb=" N TRP N 150 " --> pdb=" O ARG N 147 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE N 151 " --> pdb=" O TYR N 148 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ASP N 153 " --> pdb=" O TRP N 150 " (cutoff:3.500A) Processing helix chain 'O' and resid 15 through 30 removed outlier: 3.855A pdb=" N VAL O 22 " --> pdb=" O ARG O 18 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N LYS O 25 " --> pdb=" O SER O 21 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ASN O 29 " --> pdb=" O LYS O 25 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLY O 30 " --> pdb=" O GLN O 26 " (cutoff:3.500A) Processing helix chain 'O' and resid 46 through 60 removed outlier: 4.528A pdb=" N LYS O 60 " --> pdb=" O ASP O 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 65 through 70 removed outlier: 4.107A 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: 4.096A pdb=" N MET O 87 " --> pdb=" O ALA O 83 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N VAL O 88 " --> pdb=" O LEU O 84 " (cutoff:3.500A) removed outlier: 5.487A pdb=" N SER O 89 " --> pdb=" O ARG O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 102 removed outlier: 3.709A pdb=" N LYS O 96 " --> pdb=" O THR O 92 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLU O 100 " --> pdb=" O LYS O 96 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARG O 101 " --> pdb=" O ALA O 97 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N LEU O 102 " --> pdb=" O ALA O 98 " (cutoff:3.500A) Processing helix chain 'O' and resid 110 through 116 removed outlier: 8.244A pdb=" N LYS O 114 " --> pdb=" O PRO O 110 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N LYS O 115 " --> pdb=" O PRO O 111 " (cutoff:3.500A) removed outlier: 5.876A 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 removed outlier: 3.572A pdb=" N THR O 143 " --> pdb=" O GLY O 139 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N SER O 144 " --> pdb=" O LYS O 140 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL O 145 " --> pdb=" O LEU O 141 " (cutoff:3.500A) Processing helix chain 'O' and resid 151 through 184 removed outlier: 4.217A pdb=" N ALA O 158 " --> pdb=" O ALA O 154 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N LYS O 159 " --> pdb=" O LYS O 155 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ARG O 160 " --> pdb=" O LEU O 156 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LYS O 177 " --> pdb=" O ALA O 173 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N SER O 180 " --> pdb=" O LYS O 176 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ALA O 183 " --> pdb=" O ALA O 179 " (cutoff:3.500A) Processing helix chain 'O' and resid 188 through 198 removed outlier: 4.268A pdb=" N LEU O 197 " --> pdb=" O GLN O 193 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLY O 198 " --> pdb=" O LEU O 194 " (cutoff:3.500A) Processing helix chain 'P' and resid 25 through 37 removed outlier: 3.922A pdb=" N GLU P 31 " --> pdb=" O LYS P 27 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N ILE P 36 " --> pdb=" O THR P 32 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 54 removed outlier: 3.566A pdb=" N LEU P 52 " --> pdb=" O LEU P 48 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASP P 53 " --> pdb=" O GLU P 49 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N HIS P 54 " --> pdb=" O GLN P 50 " (cutoff:3.500A) Processing helix chain 'P' and resid 84 through 106 removed outlier: 3.880A pdb=" N GLN P 96 " --> pdb=" O GLN P 92 " (cutoff:3.500A) Processing helix chain 'P' and resid 169 through 184 removed outlier: 5.337A pdb=" N ALA P 183 " --> pdb=" O GLN P 179 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ALA P 184 " --> pdb=" O LYS P 180 " (cutoff:3.500A) Processing helix chain 'P' and resid 70 through 76 removed outlier: 3.902A pdb=" N GLY P 73 " --> pdb=" O THR P 70 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LYS P 74 " --> pdb=" O ALA P 71 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU P 75 " --> pdb=" O GLN P 72 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N PHE P 76 " --> pdb=" O GLY P 73 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 70 through 76' Processing helix chain 'Q' and resid 23 through 40 Processing helix chain 'Q' and resid 42 through 54 removed outlier: 3.916A pdb=" N LYS Q 46 " --> pdb=" O ALA Q 42 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N VAL Q 47 " --> pdb=" O PRO Q 43 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS Q 50 " --> pdb=" O LYS Q 46 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N PHE Q 53 " --> pdb=" O LEU Q 49 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LEU Q 54 " --> pdb=" O LYS Q 50 " (cutoff:3.500A) Processing helix chain 'Q' and resid 55 through 60 removed outlier: 3.501A pdb=" N ARG Q 59 " --> pdb=" O SER Q 55 " (cutoff:3.500A) Proline residue: Q 60 - end of helix No H-bonds generated for 'chain 'Q' and resid 55 through 60' Processing helix chain 'Q' and resid 63 through 73 removed outlier: 3.942A pdb=" N ILE Q 67 " --> pdb=" O SER Q 63 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ALA Q 68 " --> pdb=" O VAL Q 64 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLN Q 73 " --> pdb=" O ARG Q 69 " (cutoff:3.500A) Processing helix chain 'Q' and resid 107 through 118 removed outlier: 3.544A pdb=" N GLY Q 118 " --> pdb=" O ILE Q 114 " (cutoff:3.500A) Processing helix chain 'Q' and resid 123 through 132 Proline residue: Q 132 - end of helix Processing helix chain 'R' and resid 4 through 16 Processing helix chain 'R' and resid 28 through 36 removed outlier: 3.509A pdb=" N ILE R 32 " --> pdb=" O GLU R 28 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLN R 34 " --> pdb=" O SER R 30 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N ASN R 36 " --> pdb=" O ILE R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 37 through 48 Processing helix chain 'R' and resid 60 through 73 Processing helix chain 'R' and resid 77 through 82 removed outlier: 4.020A pdb=" N ARG R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 6.106A 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 Proline residue: R 90 - end of helix removed outlier: 7.067A pdb=" N VAL R 93 " --> pdb=" O LEU R 89 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N VAL R 94 " --> pdb=" O PRO R 90 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLY R 113 " --> pdb=" O TYR R 109 " (cutoff:3.500A) Processing helix chain 'R' and resid 116 through 130 removed outlier: 4.070A pdb=" N VAL R 122 " --> pdb=" O HIS R 118 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N LYS R 125 " --> pdb=" O HIS R 121 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 155 Processing helix chain 'S' and resid 33 through 49 removed outlier: 3.512A pdb=" N ALA S 37 " --> pdb=" O ASN S 33 " (cutoff:3.500A) Processing helix chain 'S' and resid 98 through 114 Processing helix chain 'S' and resid 117 through 122 removed outlier: 3.709A pdb=" N ILE S 121 " --> pdb=" O ARG S 117 " (cutoff:3.500A) removed outlier: 5.904A 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: 5.001A pdb=" N PHE S 143 " --> pdb=" O TYR S 139 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU S 144 " --> pdb=" O VAL S 140 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N THR S 145 " --> pdb=" O LYS S 141 " (cutoff:3.500A) Processing helix chain 'T' and resid 102 through 123 removed outlier: 4.138A pdb=" N LEU T 106 " --> pdb=" O ARG T 102 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLY T 123 " --> pdb=" O ALA T 119 " (cutoff:3.500A) Processing helix chain 'U' and resid 19 through 26 removed outlier: 4.124A pdb=" N ASN U 25 " --> pdb=" O SER U 21 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY U 26 " --> pdb=" O PRO U 22 " (cutoff:3.500A) Processing helix chain 'U' and resid 29 through 41 removed outlier: 4.049A pdb=" N TYR U 33 " --> pdb=" O ASP U 29 " (cutoff:3.500A) Processing helix chain 'U' and resid 72 through 88 removed outlier: 3.612A pdb=" N LEU U 76 " --> pdb=" O SER U 72 " (cutoff:3.500A) Processing helix chain 'V' and resid 66 through 71 removed outlier: 3.920A pdb=" N ARG V 70 " --> pdb=" O LYS V 66 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LYS V 71 " --> pdb=" O PRO V 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 66 through 71' Processing helix chain 'V' and resid 119 through 127 removed outlier: 4.852A pdb=" N LEU V 125 " --> pdb=" O GLU V 121 " (cutoff:3.500A) Proline residue: V 127 - end of helix Processing helix chain 'V' and resid 128 through 133 removed outlier: 3.601A pdb=" N ASN V 132 " --> pdb=" O ARG V 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 19 through 37 removed outlier: 4.112A pdb=" N LYS W 23 " --> pdb=" O GLY W 19 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG W 31 " --> pdb=" O PHE W 27 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASP W 35 " --> pdb=" O ARG W 31 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N THR W 36 " --> pdb=" O GLU W 32 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N TYR W 37 " --> pdb=" O ALA W 33 " (cutoff:3.500A) Processing helix chain 'W' and resid 49 through 61 removed outlier: 4.414A pdb=" N TRP W 60 " --> pdb=" O ILE W 56 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N ALA W 61 " --> pdb=" O ARG W 57 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 78 Processing helix chain 'W' and resid 89 through 96 removed outlier: 5.236A pdb=" N LEU W 95 " --> pdb=" O GLN W 91 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N CYS W 96 " --> pdb=" O LEU W 92 " (cutoff:3.500A) Processing helix chain 'W' and resid 108 through 120 removed outlier: 3.878A pdb=" N VAL W 112 " --> pdb=" O ASP W 108 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LYS W 117 " --> pdb=" O LYS W 113 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N TYR W 119 " --> pdb=" O TYR W 115 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N VAL W 120 " --> pdb=" O PHE W 116 " (cutoff:3.500A) Processing helix chain 'W' and resid 150 through 155 removed outlier: 3.707A pdb=" N ASP W 154 " --> pdb=" O PRO W 150 " (cutoff:3.500A) removed outlier: 5.445A 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 161 through 167 removed outlier: 3.867A pdb=" N MET W 165 " --> pdb=" O LEU W 161 " (cutoff:3.500A) Processing helix chain 'W' and resid 196 through 207 removed outlier: 3.996A pdb=" N ALA W 200 " --> pdb=" O ASP W 196 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU W 201 " --> pdb=" O VAL W 197 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N PHE W 206 " --> pdb=" O ILE W 202 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLY W 207 " --> pdb=" O LEU W 203 " (cutoff:3.500A) Processing helix chain 'X' and resid 58 through 64 removed outlier: 4.186A pdb=" N ILE X 63 " --> pdb=" O SER X 59 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N GLU X 64 " --> pdb=" O TYR X 60 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 79 removed outlier: 4.207A pdb=" N LYS X 74 " --> pdb=" O GLU X 70 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N LYS X 75 " --> pdb=" O THR X 71 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N VAL X 76 " --> pdb=" O ALA X 72 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLU X 77 " --> pdb=" O MET X 73 " (cutoff:3.500A) Processing helix chain 'X' and resid 91 through 104 removed outlier: 3.834A pdb=" N LYS X 96 " --> pdb=" O LYS X 92 " (cutoff:3.500A) Processing helix chain 'X' and resid 131 through 140 Processing helix chain 'Y' and resid 11 through 22 removed outlier: 3.834A pdb=" N ALA Y 22 " --> pdb=" O ALA Y 18 " (cutoff:3.500A) Processing helix chain 'Y' and resid 23 through 32 removed outlier: 4.344A pdb=" N VAL Y 29 " --> pdb=" O SER Y 25 " (cutoff:3.500A) removed outlier: 4.916A 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: 4.096A pdb=" N LEU Y 104 " --> pdb=" O HIS Y 100 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N VAL Y 105 " --> pdb=" O PRO Y 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 100 through 105' Processing helix chain 'Y' and resid 112 through 123 Processing helix chain 'Z' and resid 58 through 67 removed outlier: 5.149A pdb=" N VAL Z 62 " --> pdb=" O GLY Z 58 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N ALA Z 63 " --> pdb=" O ALA Z 59 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N LYS Z 64 " --> pdb=" O LYS Z 60 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N ARG Z 65 " --> pdb=" O LYS Z 61 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR Z 66 " --> pdb=" O VAL Z 62 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LYS Z 67 " --> pdb=" O ALA Z 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 58 through 67' Processing helix chain 'Z' and resid 76 through 81 removed outlier: 4.218A pdb=" N LEU Z 80 " --> pdb=" O ASN Z 76 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N LEU Z 81 " --> pdb=" O TYR Z 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 76 through 81' Processing helix chain 'Z' and resid 92 through 97 removed outlier: 4.159A pdb=" N VAL Z 96 " --> pdb=" O PHE Z 92 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N SER Z 97 " --> pdb=" O LYS Z 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 92 through 97' Processing helix chain 'Z' and resid 103 through 125 removed outlier: 5.037A pdb=" N ARG Z 107 " --> pdb=" O GLN Z 103 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N GLU Z 108 " --> pdb=" O PRO Z 104 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL Z 113 " --> pdb=" O GLU Z 109 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ALA Z 124 " --> pdb=" O GLU Z 120 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N GLY Z 125 " --> pdb=" O ARG Z 121 " (cutoff:3.500A) Processing helix chain 'Z' and resid 127 through 132 Processing helix chain 'a' and resid 74 through 83 removed outlier: 3.965A pdb=" N LEU a 78 " --> pdb=" O ASN a 74 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N TRP a 79 " --> pdb=" O LEU a 75 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N THR a 80 " --> pdb=" O ASP a 76 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N LEU a 81 " --> pdb=" O LYS a 77 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N ILE a 82 " --> pdb=" O LEU a 78 " (cutoff:3.500A) Proline residue: a 83 - end of helix No H-bonds generated for 'chain 'a' and resid 74 through 83' Processing helix chain 'a' and resid 84 through 94 removed outlier: 4.597A pdb=" N ASP a 88 " --> pdb=" O GLU a 84 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLN a 89 " --> pdb=" O ASP a 85 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS a 92 " --> pdb=" O ASP a 88 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N SER a 93 " --> pdb=" O GLN a 89 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N ALA a 94 " --> pdb=" O TYR a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 103 through 108 removed outlier: 3.971A pdb=" N ALA a 107 " --> pdb=" O ASP a 103 " (cutoff:3.500A) Processing helix chain 'a' and resid 131 through 142 removed outlier: 3.828A pdb=" N ILE a 138 " --> pdb=" O ALA a 134 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA a 141 " --> pdb=" O LYS a 137 " (cutoff:3.500A) Processing helix chain 'b' and resid 13 through 29 removed outlier: 3.877A pdb=" N ASP b 19 " --> pdb=" O ASN b 15 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN b 26 " --> pdb=" O LEU b 22 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N THR b 29 " --> pdb=" O THR b 25 " (cutoff:3.500A) Processing helix chain 'b' and resid 38 through 66 removed outlier: 3.804A pdb=" N TYR b 46 " --> pdb=" O ILE b 42 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N THR b 53 " --> pdb=" O LYS b 49 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP b 63 " --> pdb=" O GLU b 59 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ILE b 64 " --> pdb=" O LYS b 60 " (cutoff:3.500A) Processing helix chain 'b' and resid 75 through 86 removed outlier: 3.847A pdb=" N ASP b 80 " --> pdb=" O PRO b 76 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 119 removed outlier: 3.544A pdb=" N LEU b 95 " --> pdb=" O TYR b 91 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU b 106 " --> pdb=" O LYS b 102 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL b 113 " --> pdb=" O ALA b 109 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARG b 114 " --> pdb=" O ARG b 110 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N PHE b 118 " --> pdb=" O ARG b 114 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLY b 119 " --> pdb=" O LEU b 115 " (cutoff:3.500A) Processing helix chain 'b' and resid 121 through 144 removed outlier: 3.954A pdb=" N LYS b 142 " --> pdb=" O THR b 138 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N LEU b 143 " --> pdb=" O ILE b 139 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ARG b 144 " --> pdb=" O VAL b 140 " (cutoff:3.500A) Processing helix chain 'b' and resid 145 through 160 removed outlier: 3.643A pdb=" N GLU b 151 " --> pdb=" O LEU b 147 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLN b 152 " --> pdb=" O ALA b 148 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG b 159 " --> pdb=" O GLN b 155 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LEU b 160 " --> pdb=" O HIS b 156 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 188 Processing helix chain 'b' and resid 233 through 246 removed outlier: 3.806A pdb=" N MET b 237 " --> pdb=" O ASN b 233 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLN b 238 " --> pdb=" O ASN b 234 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N SER b 239 " --> pdb=" O ILE b 235 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU b 246 " --> pdb=" O ALA b 242 " (cutoff:3.500A) Processing helix chain 'b' and resid 263 through 279 removed outlier: 4.171A pdb=" N LYS b 269 " --> pdb=" O GLU b 265 " (cutoff:3.500A) Proline residue: b 276 - end of helix removed outlier: 4.687A pdb=" N ALA b 279 " --> pdb=" O LYS b 275 " (cutoff:3.500A) Processing helix chain 'b' and resid 289 through 294 removed outlier: 4.679A pdb=" N ILE b 293 " --> pdb=" O LYS b 289 " (cutoff:3.500A) Processing helix chain 'b' and resid 299 through 311 removed outlier: 4.046A pdb=" N VAL b 309 " --> pdb=" O LEU b 305 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LYS b 310 " --> pdb=" O LEU b 306 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N GLU b 311 " --> pdb=" O GLU b 307 " (cutoff:3.500A) Processing helix chain 'b' and resid 324 through 351 removed outlier: 4.487A pdb=" N VAL b 328 " --> pdb=" O LEU b 324 " (cutoff:3.500A) removed outlier: 5.926A pdb=" N MET b 329 " --> pdb=" O GLU b 325 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLU b 330 " --> pdb=" O GLU b 326 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N VAL b 331 " --> pdb=" O ASN b 327 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG b 332 " --> pdb=" O VAL b 328 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER b 342 " --> pdb=" O LYS b 338 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLU b 345 " --> pdb=" O ALA b 341 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER b 350 " --> pdb=" O ASN b 346 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N GLN b 351 " --> pdb=" O LYS b 347 " (cutoff:3.500A) Processing helix chain 'b' and resid 352 through 362 removed outlier: 3.662A pdb=" N ASN b 356 " --> pdb=" O SER b 352 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ASN b 359 " --> pdb=" O ASN b 355 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N LYS b 360 " --> pdb=" O ASN b 356 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILE b 361 " --> pdb=" O VAL b 357 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N HIS b 362 " --> pdb=" O LEU b 358 " (cutoff:3.500A) Processing helix chain 'b' and resid 379 through 385 removed outlier: 3.831A pdb=" N LYS b 383 " --> pdb=" O PRO b 379 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LEU b 385 " --> pdb=" O SER b 381 " (cutoff:3.500A) Processing helix chain 'b' and resid 398 through 406 removed outlier: 4.071A pdb=" N ILE b 402 " --> pdb=" O LEU b 398 " (cutoff:3.500A) Processing helix chain 'b' and resid 440 through 445 removed outlier: 3.998A pdb=" N PHE b 444 " --> pdb=" O ASN b 440 " (cutoff:3.500A) Processing helix chain 'b' and resid 448 through 467 removed outlier: 4.477A pdb=" N LYS b 452 " --> pdb=" O GLU b 448 " (cutoff:3.500A) Processing helix chain 'b' and resid 483 through 512 removed outlier: 3.872A pdb=" N ASP b 487 " --> pdb=" O ALA b 483 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N ILE b 489 " --> pdb=" O GLU b 485 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA b 494 " --> pdb=" O LYS b 490 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N THR b 502 " --> pdb=" O ASN b 498 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ALA b 505 " --> pdb=" O LYS b 501 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARG b 510 " --> pdb=" O GLU b 506 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N SER b 512 " --> pdb=" O ARG b 508 " (cutoff:3.500A) Processing helix chain 'c' and resid 9 through 20 removed outlier: 3.996A pdb=" N LYS c 13 " --> pdb=" O SER c 9 " (cutoff:3.500A) Processing helix chain 'c' and resid 26 through 37 Processing helix chain 'c' and resid 49 through 64 Processing helix chain 'c' and resid 73 through 82 removed outlier: 3.507A pdb=" N GLY c 82 " --> pdb=" O GLY c 78 " (cutoff:3.500A) Processing helix chain 'c' and resid 99 through 104 removed outlier: 3.514A pdb=" N THR c 103 " --> pdb=" O ASP c 99 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N LEU c 104 " --> pdb=" O ILE c 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 99 through 104' Processing helix chain 'd' and resid 15 through 21 removed outlier: 4.417A pdb=" N ARG d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU d 20 " --> pdb=" O LEU d 16 " (cutoff:3.500A) Processing helix chain 'd' and resid 24 through 45 removed outlier: 3.687A pdb=" N ARG d 28 " --> pdb=" O SER d 24 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ALA d 29 " --> pdb=" O PHE d 25 " (cutoff:3.500A) Proline residue: d 30 - end of helix removed outlier: 3.856A pdb=" N VAL d 33 " --> pdb=" O ALA d 29 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LYS d 34 " --> pdb=" O PRO d 30 " (cutoff:3.500A) Processing helix chain 'd' and resid 52 through 61 removed outlier: 3.588A pdb=" N ASN d 56 " --> pdb=" O ALA d 52 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLN d 57 " --> pdb=" O PRO d 53 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA d 58 " --> pdb=" O GLU d 54 " (cutoff:3.500A) Processing helix chain 'e' and resid 21 through 26 removed outlier: 3.801A pdb=" N TYR e 25 " --> pdb=" O HIS e 21 " (cutoff:3.500A) removed outlier: 5.699A 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 removed outlier: 3.609A pdb=" N ARG e 45 " --> pdb=" O VAL e 41 " (cutoff:3.500A) Processing helix chain 'e' and resid 78 through 86 removed outlier: 3.888A pdb=" N THR e 84 " --> pdb=" O LYS e 80 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N LEU e 85 " --> pdb=" O ASP e 81 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N THR e 86 " --> pdb=" O LEU e 82 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 116 removed outlier: 4.268A pdb=" N VAL e 106 " --> pdb=" O ALA e 102 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N VAL e 107 " --> pdb=" O LYS e 103 " (cutoff:3.500A) Processing helix chain 'f' and resid 37 through 45 removed outlier: 3.574A pdb=" N GLN f 42 " --> pdb=" O PRO f 38 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N PHE f 43 " --> pdb=" O GLN f 39 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N TYR f 44 " --> pdb=" O ASP f 40 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LEU f 45 " --> pdb=" O ALA f 41 " (cutoff:3.500A) Processing helix chain 'g' and resid 58 through 66 removed outlier: 3.710A pdb=" N TYR g 62 " --> pdb=" O ARG g 58 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ALA g 63 " --> pdb=" O PRO g 59 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N THR g 64 " --> pdb=" O ARG g 60 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N VAL g 65 " --> pdb=" O GLN g 61 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N SER g 66 " --> pdb=" O TYR g 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 58 through 66' Processing helix chain 'g' and resid 81 through 105 removed outlier: 5.966A pdb=" N VAL g 85 " --> pdb=" O CYS g 81 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N LYS g 86 " --> pdb=" O ALA g 82 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU g 87 " --> pdb=" O ASN g 83 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N ARG g 88 " --> pdb=" O CYS g 84 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA g 92 " --> pdb=" O ARG g 88 " (cutoff:3.500A) Processing helix chain 'h' and resid 5 through 13 removed outlier: 4.741A pdb=" N THR h 11 " --> pdb=" O TYR h 7 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N LYS h 12 " --> pdb=" O GLU h 8 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N SER h 13 " --> pdb=" O LEU h 9 " (cutoff:3.500A) Processing helix chain 'h' and resid 14 through 36 removed outlier: 4.606A pdb=" N ALA h 18 " --> pdb=" O LYS h 14 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL h 33 " --> pdb=" O ALA h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 42 through 71 removed outlier: 4.055A pdb=" N THR h 46 " --> pdb=" O PRO h 42 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LYS h 49 " --> pdb=" O LYS h 45 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL h 57 " --> pdb=" O CYS h 53 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 82 removed outlier: 3.691A pdb=" N ARG h 81 " --> pdb=" O PRO h 77 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N ALA h 82 " --> pdb=" O LYS h 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 77 through 82' Processing helix chain 'h' and resid 85 through 91 removed outlier: 3.549A pdb=" N ARG h 90 " --> pdb=" O ARG h 86 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ALA h 91 " --> pdb=" O ALA h 87 " (cutoff:3.500A) Processing helix chain 'h' and resid 93 through 99 removed outlier: 3.616A pdb=" N GLN h 99 " --> pdb=" O PHE h 95 " (cutoff:3.500A) Processing helix chain 'h' and resid 101 through 111 removed outlier: 3.725A pdb=" N ILE h 109 " --> pdb=" O ARG h 105 " (cutoff:3.500A) Processing helix chain 'i' and resid 34 through 49 Processing helix chain 'i' and resid 51 through 64 removed outlier: 3.922A pdb=" N ASP i 59 " --> pdb=" O ARG i 55 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU i 60 " --> pdb=" O ARG i 56 " (cutoff:3.500A) Processing helix chain 'i' and resid 66 through 77 removed outlier: 3.725A pdb=" N LYS i 71 " --> pdb=" O LYS i 67 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N VAL i 72 " --> pdb=" O ARG i 68 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 98 removed outlier: 3.731A pdb=" N ALA i 85 " --> pdb=" O THR i 81 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N ILE i 94 " --> pdb=" O MET i 90 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ALA i 95 " --> pdb=" O ASN i 91 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N ALA i 96 " --> pdb=" O ASN i 92 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N SER i 97 " --> pdb=" O ILE i 93 " (cutoff:3.500A) Processing helix chain 'j' and resid 50 through 58 removed outlier: 3.710A pdb=" N LYS j 54 " --> pdb=" O GLY j 50 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N HIS j 57 " --> pdb=" O ALA j 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR j 58 " --> pdb=" O LYS j 54 " (cutoff:3.500A) Processing helix chain 'j' and resid 66 through 77 removed outlier: 4.105A pdb=" N VAL j 70 " --> pdb=" O TYR j 66 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N SER j 71 " --> pdb=" O LEU j 67 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N ARG j 72 " --> pdb=" O LYS j 68 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLY j 77 " --> pdb=" O ARG j 73 " (cutoff:3.500A) Processing helix chain 'k' and resid 7 through 17 removed outlier: 3.539A pdb=" N ARG k 16 " --> pdb=" O LEU k 12 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG k 17 " --> pdb=" O GLU k 13 " (cutoff:3.500A) Processing helix chain 'k' and resid 58 through 69 removed outlier: 3.537A pdb=" N ALA k 62 " --> pdb=" O ASP k 58 " (cutoff:3.500A) Processing helix chain 'm' and resid 32 through 44 removed outlier: 4.064A pdb=" N MET m 41 " --> pdb=" O LYS m 37 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N TYR m 42 " --> pdb=" O PHE m 38 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N THR m 43 " --> pdb=" O LEU m 39 " (cutoff:3.500A) Processing helix chain 'm' and resid 75 through 80 removed outlier: 3.785A pdb=" N GLY m 79 " --> pdb=" O ARG m 75 " (cutoff:3.500A) removed outlier: 8.488A pdb=" N ASN m 80 " --> pdb=" O ARG m 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 75 through 80' Processing helix chain 'm' and resid 85 through 99 removed outlier: 3.529A pdb=" N LEU m 96 " --> pdb=" O PHE m 92 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N GLY m 97 " --> pdb=" O ARG m 93 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU m 98 " --> pdb=" O SER m 94 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N THR m 99 " --> pdb=" O ALA m 95 " (cutoff:3.500A) Processing helix chain 'm' and resid 114 through 120 removed outlier: 4.119A pdb=" N LEU m 118 " --> pdb=" O PRO m 114 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLU m 119 " --> pdb=" O MET m 115 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU m 120 " --> pdb=" O SER m 116 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 114 through 120' Processing helix chain 'm' and resid 136 through 141 removed outlier: 5.698A pdb=" N ALA m 140 " --> pdb=" O SER m 136 " (cutoff:3.500A) Processing helix chain 'm' and resid 156 through 182 removed outlier: 3.791A pdb=" N LYS m 162 " --> pdb=" O GLU m 158 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N THR m 169 " --> pdb=" O ASN m 165 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS m 174 " --> pdb=" O LYS m 170 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 193 removed outlier: 3.839A pdb=" N ASP m 189 " --> pdb=" O GLY m 185 " (cutoff:3.500A) Processing helix chain 'm' and resid 200 through 205 removed outlier: 4.931A pdb=" N SER m 204 " --> pdb=" O GLU m 200 " (cutoff:3.500A) removed outlier: 5.069A 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: 4.401A pdb=" N TRP m 212 " --> pdb=" O SER m 208 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU m 214 " --> pdb=" O ARG m 210 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N TYR m 216 " --> pdb=" O TRP m 212 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LYS m 217 " --> pdb=" O ASN m 213 " (cutoff:3.500A) Processing helix chain 'm' and resid 233 through 238 removed outlier: 3.859A pdb=" N THR m 237 " --> pdb=" O ASP m 233 " (cutoff:3.500A) Processing helix chain 'm' and resid 240 through 250 removed outlier: 4.625A pdb=" N GLU m 244 " --> pdb=" O LYS m 240 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N TYR m 245 " --> pdb=" O SER m 241 " (cutoff:3.500A) Processing helix chain 'm' and resid 261 through 266 removed outlier: 4.761A 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 279 removed outlier: 4.074A pdb=" N LYS m 279 " --> pdb=" O LYS m 275 " (cutoff:3.500A) Processing helix chain 'm' and resid 295 through 311 removed outlier: 3.525A pdb=" N LEU m 302 " --> pdb=" O SER m 298 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLN m 305 " --> pdb=" O GLN m 301 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N HIS m 310 " --> pdb=" O PHE m 306 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N THR m 311 " --> pdb=" O SER m 307 " (cutoff:3.500A) Processing helix chain 'm' and resid 327 through 337 removed outlier: 3.502A pdb=" N ILE m 332 " --> pdb=" O LYS m 328 " (cutoff:3.500A) Processing helix chain 'm' and resid 378 through 386 removed outlier: 5.571A pdb=" N ILE m 382 " --> pdb=" O SER m 378 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LEU m 383 " --> pdb=" O GLU m 379 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE m 384 " --> pdb=" O GLU m 380 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N GLY m 386 " --> pdb=" O ILE m 382 " (cutoff:3.500A) Processing helix chain 'm' and resid 395 through 407 removed outlier: 4.871A pdb=" N TYR m 399 " --> pdb=" O HIS m 395 " (cutoff:3.500A) removed outlier: 4.576A 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: 3.865A pdb=" N ARG m 414 " --> pdb=" O LYS m 410 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N THR m 415 " --> pdb=" O HIS m 411 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N TYR m 416 " --> pdb=" O LEU m 412 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N GLU m 417 " --> pdb=" O GLU m 413 " (cutoff:3.500A) Processing helix chain 'm' and resid 423 through 436 removed outlier: 4.057A pdb=" N PHE m 427 " --> pdb=" O ASP m 423 " (cutoff:3.500A) Processing helix chain 'm' and resid 445 through 460 removed outlier: 4.193A pdb=" N VAL m 449 " --> pdb=" O ASP m 445 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLN m 452 " --> pdb=" O GLY m 448 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLY m 460 " --> pdb=" O ASP m 456 " (cutoff:3.500A) Processing helix chain 'p' and resid 19 through 35 removed outlier: 3.502A pdb=" N ARG p 23 " --> pdb=" O GLY p 19 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N LYS p 28 " --> pdb=" O ARG p 24 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N LEU p 29 " --> pdb=" O GLN p 25 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N HIS p 34 " --> pdb=" O GLU p 30 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA p 35 " --> pdb=" O ILE p 31 " (cutoff:3.500A) Processing helix chain 'p' and resid 73 through 91 removed outlier: 4.163A pdb=" N GLU p 88 " --> pdb=" O ARG p 84 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N MET p 89 " --> pdb=" O ARG p 85 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N VAL p 90 " --> pdb=" O LEU p 86 " (cutoff:3.500A) Processing helix chain 'r' and resid 5 through 14 Processing helix chain 'r' and resid 20 through 34 removed outlier: 4.256A pdb=" N SER r 32 " --> pdb=" O GLU r 28 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N HIS r 33 " --> pdb=" O ALA r 29 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 74 removed outlier: 6.273A pdb=" N LYS r 48 " --> pdb=" O GLY r 44 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N PHE r 50 " --> pdb=" O LYS r 46 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS r 53 " --> pdb=" O GLN r 49 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS r 58 " --> pdb=" O ARG r 54 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LYS r 72 " --> pdb=" O HIS r 68 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N VAL r 73 " --> pdb=" O GLU r 69 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LYS r 74 " --> pdb=" O GLN r 70 " (cutoff:3.500A) Processing helix chain 'r' and resid 88 through 93 removed outlier: 5.519A pdb=" N ASP r 93 " --> pdb=" O THR r 89 " (cutoff:3.500A) Processing helix chain 'r' and resid 129 through 134 removed outlier: 4.752A pdb=" N MET r 133 " --> pdb=" O SER r 129 " (cutoff:3.500A) removed outlier: 4.081A 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: 3.915A pdb=" N THR r 210 " --> pdb=" O SER r 206 " (cutoff:3.500A) Processing helix chain 'r' and resid 248 through 253 removed outlier: 3.999A pdb=" N ASP r 252 " --> pdb=" O GLU r 248 " (cutoff:3.500A) removed outlier: 4.696A 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 'u' and resid 33 through 43 removed outlier: 3.513A pdb=" N LYS u 41 " --> pdb=" O HIS u 37 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG u 43 " --> pdb=" O ALA u 39 " (cutoff:3.500A) Processing helix chain 'u' and resid 52 through 60 removed outlier: 3.584A pdb=" N ALA u 58 " --> pdb=" O ALA u 54 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLY u 60 " --> pdb=" O ARG u 56 " (cutoff:3.500A) Processing helix chain 'u' and resid 66 through 71 removed outlier: 4.702A pdb=" N THR u 70 " --> pdb=" O ASP u 66 " (cutoff:3.500A) removed outlier: 4.651A 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 83 through 131 removed outlier: 4.063A pdb=" N LYS u 91 " --> pdb=" O ALA u 87 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA u 92 " --> pdb=" O THR u 88 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ALA u 94 " --> pdb=" O LEU u 90 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N GLU u 97 " --> pdb=" O MET u 93 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU u 98 " --> pdb=" O ALA u 94 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N GLY u 114 " --> pdb=" O ASN u 110 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N ASN u 115 " --> pdb=" O ARG u 111 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N LYS u 116 " --> pdb=" O MET u 112 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N GLU u 117 " --> pdb=" O ARG u 113 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS u 118 " --> pdb=" O GLY u 114 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP u 119 " --> pdb=" O ASN u 115 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N PHE u 120 " --> pdb=" O LYS u 116 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LYS u 125 " --> pdb=" O LEU u 121 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASN u 130 " --> pdb=" O LEU u 126 " (cutoff:3.500A) Proline residue: u 131 - end of helix Processing helix chain 'u' and resid 132 through 144 Processing helix chain 'v' and resid 9 through 21 removed outlier: 4.170A pdb=" N LYS v 13 " --> pdb=" O ASN v 9 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ALA v 15 " --> pdb=" O ARG v 11 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ARG v 19 " --> pdb=" O ALA v 15 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N GLU v 20 " --> pdb=" O LEU v 16 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N ALA v 21 " --> pdb=" O VAL v 17 " (cutoff:3.500A) Processing helix chain 'v' and resid 39 through 54 removed outlier: 3.893A pdb=" N ILE v 45 " --> pdb=" O ASN v 41 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N MET v 46 " --> pdb=" O LEU v 42 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N VAL v 47 " --> pdb=" O HIS v 43 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ASP v 48 " --> pdb=" O ASP v 44 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N LEU v 52 " --> pdb=" O ASP v 48 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS v 53 " --> pdb=" O LEU v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 72 through 83 Processing helix chain 'v' and resid 124 through 129 removed outlier: 6.036A pdb=" N LYS v 129 " --> pdb=" O LEU v 125 " (cutoff:3.500A) Processing helix chain 'v' and resid 146 through 151 removed outlier: 4.054A pdb=" N THR v 150 " --> pdb=" O ALA v 146 " (cutoff:3.500A) Processing helix chain 'v' and resid 152 through 166 removed outlier: 3.552A pdb=" N LYS v 158 " --> pdb=" O TYR v 154 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASP v 163 " --> pdb=" O SER v 159 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG v 166 " --> pdb=" O LEU v 162 " (cutoff:3.500A) Processing helix chain 'v' and resid 174 through 179 removed outlier: 4.467A pdb=" N LEU v 178 " --> pdb=" O ASP v 174 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N GLN v 179 " --> pdb=" O VAL v 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 174 through 179' Processing helix chain 'v' and resid 241 through 250 removed outlier: 5.387A pdb=" N LYS v 250 " --> pdb=" O THR v 246 " (cutoff:3.500A) Processing helix chain 'v' and resid 290 through 295 removed outlier: 3.946A pdb=" N LYS v 294 " --> pdb=" O MET v 290 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N SER v 295 " --> pdb=" O LYS v 291 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 290 through 295' Processing helix chain 'w' and resid 35 through 40 removed outlier: 4.056A pdb=" N LEU w 39 " --> pdb=" O ASP w 35 " (cutoff:3.500A) removed outlier: 4.346A 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 68 removed outlier: 4.741A pdb=" N LYS w 49 " --> pdb=" O ARG w 45 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N SER w 52 " --> pdb=" O GLU w 48 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASN w 57 " --> pdb=" O LEU w 53 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N SER w 67 " --> pdb=" O ASN w 63 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU w 68 " --> pdb=" O GLN w 64 " (cutoff:3.500A) Processing helix chain 'w' and resid 112 through 122 removed outlier: 6.155A pdb=" N LYS w 116 " --> pdb=" O THR w 112 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALA w 119 " --> pdb=" O GLU w 115 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY w 122 " --> pdb=" O ALA w 118 " (cutoff:3.500A) Processing helix chain 'w' and resid 149 through 157 removed outlier: 4.034A pdb=" N LYS w 153 " --> pdb=" O GLY w 149 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N LEU w 154 " --> pdb=" O ALA w 150 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ASP w 155 " --> pdb=" O ASN w 151 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N ASP w 156 " --> pdb=" O LYS w 152 " (cutoff:3.500A) Processing helix chain 'w' and resid 175 through 201 removed outlier: 3.540A pdb=" N LEU w 187 " --> pdb=" O GLU w 183 " (cutoff:3.500A) Processing helix chain 'x' and resid 9 through 18 removed outlier: 4.157A pdb=" N GLN x 17 " --> pdb=" O LYS x 13 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N LEU x 18 " --> pdb=" O LYS x 14 " (cutoff:3.500A) Processing helix chain 'x' and resid 56 through 69 removed outlier: 4.085A pdb=" N GLU x 61 " --> pdb=" O GLU x 57 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU x 62 " --> pdb=" O LYS x 58 " (cutoff:3.500A) Processing helix chain 'x' and resid 102 through 108 removed outlier: 4.850A pdb=" N LYS x 107 " --> pdb=" O SER x 103 " (cutoff:3.500A) Proline residue: x 108 - end of helix Processing helix chain 'x' and resid 239 through 244 removed outlier: 3.785A pdb=" N VAL x 243 " --> pdb=" O PRO x 239 " (cutoff:3.500A) removed outlier: 5.852A pdb=" N LYS x 244 " --> pdb=" O ILE x 240 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 239 through 244' Processing helix chain 'x' and resid 330 through 337 removed outlier: 3.943A pdb=" N ARG x 335 " --> pdb=" O ASP x 331 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ILE x 336 " --> pdb=" O TYR x 332 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLY x 337 " --> pdb=" O ALA x 333 " (cutoff:3.500A) Processing helix chain 'x' and resid 348 through 365 Processing helix chain 'y' and resid 12 through 17 removed outlier: 3.859A pdb=" N PHE y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) Processing helix chain 'y' and resid 32 through 43 removed outlier: 4.417A pdb=" N GLU y 41 " --> pdb=" O ALA y 37 " (cutoff:3.500A) Processing helix chain 'y' and resid 58 through 63 removed outlier: 4.216A pdb=" N MET y 62 " --> pdb=" O ILE y 58 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N THR y 63 " --> pdb=" O ILE y 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 58 through 63' Processing helix chain 'y' and resid 77 through 88 Processing helix chain 'y' and resid 103 through 108 Processing helix chain 'y' and resid 122 through 133 removed outlier: 3.595A pdb=" N SER y 130 " --> pdb=" O GLU y 126 " (cutoff:3.500A) Processing helix chain 'y' and resid 147 through 152 removed outlier: 3.667A pdb=" N TYR y 151 " --> pdb=" O LEU y 147 " (cutoff:3.500A) removed outlier: 3.509A 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 197 removed outlier: 3.635A pdb=" N GLY y 196 " --> pdb=" O VAL y 192 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N MET y 197 " --> pdb=" O VAL y 193 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 192 through 197' Processing helix chain 'y' and resid 211 through 223 removed outlier: 3.768A pdb=" N VAL y 217 " --> pdb=" O PRO y 213 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE y 222 " --> pdb=" O ILE y 218 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ARG y 223 " --> pdb=" O GLU y 219 " (cutoff:3.500A) Processing helix chain 'y' and resid 231 through 244 removed outlier: 4.592A pdb=" N ASN y 235 " --> pdb=" O SER y 231 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N ASP y 238 " --> pdb=" O GLY y 234 " (cutoff:3.500A) removed outlier: 5.283A pdb=" N THR y 239 " --> pdb=" O ASN y 235 " (cutoff:3.500A) Processing helix chain 'z' and resid 7 through 54 removed outlier: 3.926A pdb=" N SER z 15 " --> pdb=" O LEU z 11 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL z 16 " --> pdb=" O ASN z 12 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS z 17 " --> pdb=" O ALA z 13 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG z 19 " --> pdb=" O SER z 15 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N GLY z 20 " --> pdb=" O VAL z 16 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N VAL z 21 " --> pdb=" O LYS z 17 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N PHE z 22 " --> pdb=" O ARG z 18 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N GLN z 23 " --> pdb=" O ARG z 19 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ALA z 25 " --> pdb=" O VAL z 21 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N VAL z 26 " --> pdb=" O PHE z 22 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG z 29 " --> pdb=" O ALA z 25 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU z 39 " --> pdb=" O ASP z 35 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LEU z 42 " --> pdb=" O LYS z 38 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN z 44 " --> pdb=" O ASP z 40 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLU z 54 " --> pdb=" O LYS z 50 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 47 through 50 removed outlier: 3.793A pdb=" N GLN A 47 " --> pdb=" O LYS A 60 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N LYS A 60 " --> pdb=" O LYS A 46 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLN A 86 " --> pdb=" O VAL A 45 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 100 through 103 removed outlier: 4.364A pdb=" N ASN A 100 " --> pdb=" O ILE A 166 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 134 through 137 removed outlier: 6.116A pdb=" N ARG A 147 " --> pdb=" O ILE A 137 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 58 through 64 Processing sheet with id= 5, first strand: chain 'B' and resid 45 through 50 removed outlier: 3.585A pdb=" N PHE B 46 " --> pdb=" O LEU B 338 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LEU B 338 " --> pdb=" O PHE B 46 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ARG B 334 " --> pdb=" O LYS B 50 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLU B 213 " --> pdb=" O ILE B 282 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 53 through 57 removed outlier: 5.312A pdb=" N ASN B 319 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLY B 288 " --> pdb=" O ASN B 319 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N PHE B 321 " --> pdb=" O GLY B 286 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 98 through 102 removed outlier: 6.805A pdb=" N GLY B 91 " --> pdb=" O LEU B 102 " (cutoff:3.500A) removed outlier: 7.894A pdb=" N VAL B 87 " --> pdb=" O ALA B 107 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA B 107 " --> pdb=" O VAL B 87 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THR B 103 " --> pdb=" O GLY B 91 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 177 through 182 removed outlier: 5.242A pdb=" N HIS B 177 " --> pdb=" O THR B 164 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 87 through 93 Processing sheet with id= 10, first strand: chain 'B' and resid 84 through 87 removed outlier: 4.234A pdb=" N LYS B 201 " --> pdb=" O VAL B 86 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 224 through 229 removed outlier: 3.567A pdb=" N GLU C 226 " --> pdb=" O PRO C 205 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N PHE C 247 " --> pdb=" O GLY C 204 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'D' and resid 72 through 75 removed outlier: 6.641A pdb=" N ILE D 64 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N PHE D 145 " --> pdb=" O TYR D 49 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL D 53 " --> pdb=" O ASP D 147 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 60 through 64 removed outlier: 6.412A pdb=" N ILE D 60 " --> pdb=" O SER D 80 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ALA D 76 " --> pdb=" O ILE D 64 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'E' and resid 37 through 43 removed outlier: 4.033A pdb=" N THR E 38 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N LYS E 50 " --> pdb=" O LEU E 42 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'F' and resid 133 through 138 removed outlier: 7.893A pdb=" N TYR F 133 " --> pdb=" O ILE F 89 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N LYS F 82 " --> pdb=" O VAL F 119 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N SER F 113 " --> pdb=" O ARG F 88 " (cutoff:3.500A) removed outlier: 5.852A pdb=" N ASN F 112 " --> pdb=" O LEU F 207 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'G' and resid 176 through 181 removed outlier: 3.865A pdb=" N LEU G 150 " --> pdb=" O LEU G 200 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU G 200 " --> pdb=" O LEU G 150 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'H' and resid 5 through 12 removed outlier: 5.215A pdb=" N GLN H 51 " --> pdb=" O VAL H 12 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N LEU H 52 " --> pdb=" O VAL H 48 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'H' and resid 17 through 20 removed outlier: 6.534A pdb=" N ARG H 23 " --> pdb=" O LEU H 38 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'H' and resid 100 through 105 removed outlier: 6.271A pdb=" N LYS H 110 " --> pdb=" O VAL H 128 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'H' and resid 132 through 137 removed outlier: 4.975A pdb=" N GLU H 143 " --> pdb=" O SER H 137 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N ASP H 142 " --> pdb=" O TYR H 92 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N TYR H 92 " --> pdb=" O ASP H 142 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'J' and resid 16 through 23 removed outlier: 3.785A pdb=" N VAL J 69 " --> pdb=" O LEU J 19 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL J 23 " --> pdb=" O ILE J 65 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ILE J 65 " --> pdb=" O VAL J 23 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N HIS J 68 " --> pdb=" O VAL J 46 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL J 46 " --> pdb=" O HIS J 68 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'J' and resid 101 through 107 removed outlier: 4.237A pdb=" N PHE J 104 " --> pdb=" O PHE J 127 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'L' and resid 56 through 59 Processing sheet with id= 24, first strand: chain 'M' and resid 19 through 24 removed outlier: 4.850A pdb=" N ARG M 19 " --> pdb=" O ILE M 35 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N LYS M 31 " --> pdb=" O ILE M 23 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'M' and resid 36 through 39 removed outlier: 6.324A pdb=" N LYS M 43 " --> pdb=" O ILE M 39 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'N' and resid 35 through 39 removed outlier: 6.457A pdb=" N VAL N 35 " --> pdb=" O ARG N 65 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ILE N 61 " --> pdb=" O ALA N 39 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N ILE N 133 " --> pdb=" O LEU N 116 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'N' and resid 117 through 121 removed outlier: 3.577A pdb=" N ASN N 117 " --> pdb=" O ILE N 133 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N TYR N 129 " --> pdb=" O VAL N 121 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'O' and resid 6 through 10 Processing sheet with id= 29, first strand: chain 'P' and resid 14 through 20 removed outlier: 6.509A pdb=" N VAL P 149 " --> pdb=" O SER P 115 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'P' and resid 116 through 122 Processing sheet with id= 31, first strand: chain 'P' and resid 124 through 127 removed outlier: 3.793A pdb=" N GLN P 125 " --> pdb=" O SER P 141 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'Q' and resid 79 through 83 Processing sheet with id= 33, first strand: chain 'R' and resid 21 through 25 No H-bonds generated for sheet with id= 33 Processing sheet with id= 34, first strand: chain 'S' and resid 24 through 31 removed outlier: 6.645A pdb=" N ILE S 10 " --> pdb=" O VAL S 59 " (cutoff:3.500A) removed outlier: 8.411A pdb=" N SER S 55 " --> pdb=" O LEU S 14 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'S' and resid 89 through 96 removed outlier: 5.247A pdb=" N ASN S 74 " --> pdb=" O ILE S 129 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS S 125 " --> pdb=" O TRP S 78 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'S' and resid 6 through 10 removed outlier: 4.779A pdb=" N GLU S 6 " --> pdb=" O ILE S 64 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'T' and resid 71 through 79 removed outlier: 3.714A pdb=" N VAL T 72 " --> pdb=" O LEU T 91 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'U' and resid 54 through 58 removed outlier: 6.111A pdb=" N ASN U 101 " --> pdb=" O THR U 14 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR U 16 " --> pdb=" O ASN U 101 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N GLU U 102 " --> pdb=" O THR U 98 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N TRP U 92 " --> pdb=" O TYR U 108 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'V' and resid 79 through 82 removed outlier: 3.991A pdb=" N ALA V 82 " --> pdb=" O ASP V 97 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N ASP V 97 " --> pdb=" O ALA V 82 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ASN V 98 " --> pdb=" O ILE V 22 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ALA V 21 " --> pdb=" O ILE V 36 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N MET V 59 " --> pdb=" O ILE V 37 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N ASP V 56 " --> pdb=" O VAL V 78 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'V' and resid 84 through 88 removed outlier: 4.023A pdb=" N VAL V 91 " --> pdb=" O ARG V 87 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'V' and resid 75 through 78 Processing sheet with id= 42, first strand: chain 'W' and resid 38 through 42 removed outlier: 8.191A pdb=" N ARG W 38 " --> pdb=" O ASN W 223 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N VAL W 42 " --> pdb=" O ALA W 219 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ALA W 219 " --> pdb=" O VAL W 42 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'X' and resid 81 through 86 removed outlier: 3.917A pdb=" N LYS X 120 " --> pdb=" O VAL X 86 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N THR X 119 " --> pdb=" O ARG X 115 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS X 109 " --> pdb=" O ARG X 125 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'Y' and resid 86 through 89 removed outlier: 4.408A pdb=" N ALA Y 93 " --> pdb=" O LYS Y 89 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'Z' and resid 10 through 14 removed outlier: 4.058A pdb=" N LYS Z 21 " --> pdb=" O VAL Z 13 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'Z' and resid 27 through 30 removed outlier: 3.645A pdb=" N HIS Z 40 " --> pdb=" O HIS Z 29 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS Z 73 " --> pdb=" O VAL Z 43 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'a' and resid 123 through 126 Processing sheet with id= 48, first strand: chain 'b' and resid 204 through 210 removed outlier: 5.010A pdb=" N ARG b 168 " --> pdb=" O ARG b 215 " (cutoff:3.500A) removed outlier: 5.760A pdb=" N GLY b 174 " --> pdb=" O THR b 221 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N CYS b 173 " --> pdb=" O LEU b 251 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N PHE b 253 " --> pdb=" O CYS b 173 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'c' and resid 22 through 25 removed outlier: 6.502A pdb=" N LYS c 22 " --> pdb=" O LEU c 93 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU c 41 " --> pdb=" O ILE c 92 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LYS c 66 " --> pdb=" O LYS c 40 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA c 46 " --> pdb=" O PHE c 70 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'd' and resid 48 through 51 removed outlier: 4.725A pdb=" N ASP d 48 " --> pdb=" O LEU d 89 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL d 8 " --> pdb=" O ARG d 77 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N THR d 9 " --> pdb=" O VAL d 109 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL d 107 " --> pdb=" O GLU d 11 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'e' and resid 71 through 77 Processing sheet with id= 52, first strand: chain 'f' and resid 11 through 15 removed outlier: 6.832A pdb=" N LEU f 29 " --> pdb=" O LEU f 14 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ARG f 82 " --> pdb=" O THR f 72 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N LYS f 63 " --> pdb=" O ALA f 55 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ILE f 49 " --> pdb=" O GLY f 69 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LYS f 47 " --> pdb=" O VAL f 71 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ARG f 48 " --> pdb=" O PHE f 101 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'f' and resid 8 through 14 removed outlier: 4.041A pdb=" N ALA f 96 " --> pdb=" O HIS f 13 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'g' and resid 19 through 24 removed outlier: 4.742A pdb=" N LYS g 19 " --> pdb=" O VAL g 35 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'j' and resid 15 through 18 removed outlier: 8.436A pdb=" N SER j 15 " --> pdb=" O HIS j 28 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N HIS j 28 " --> pdb=" O SER j 15 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N THR j 17 " --> pdb=" O SER j 26 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'k' and resid 2 through 5 removed outlier: 3.559A pdb=" N THR k 53 " --> pdb=" O ARG k 3 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N VAL k 55 " --> pdb=" O ILE k 5 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N SER k 50 " --> pdb=" O GLY k 47 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ILE k 27 " --> pdb=" O LEU k 78 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'm' and resid 282 through 286 removed outlier: 6.093A pdb=" N TYR m 257 " --> pdb=" O PRO m 282 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N HIS m 254 " --> pdb=" O ASP m 223 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N VAL m 225 " --> pdb=" O HIS m 254 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN m 260 " --> pdb=" O LEU m 229 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N CYS m 367 " --> pdb=" O PHE m 320 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N GLY m 322 " --> pdb=" O CYS m 367 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'p' and resid 53 through 57 removed outlier: 4.608A pdb=" N GLY p 53 " --> pdb=" O GLY p 66 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LYS p 62 " --> pdb=" O CYS p 57 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'r' and resid 148 through 151 Processing sheet with id= 60, first strand: chain 'r' and resid 191 through 196 removed outlier: 4.490A pdb=" N VAL r 191 " --> pdb=" O HIS r 186 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N VAL r 255 " --> pdb=" O LYS r 181 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N ASN r 256 " --> pdb=" O THR r 246 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N TYR r 242 " --> pdb=" O LEU r 260 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N THR r 219 " --> pdb=" O VAL r 245 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N ILE r 220 " --> pdb=" O LYS r 201 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALA r 199 " --> pdb=" O GLU r 222 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'u' and resid 18 through 23 removed outlier: 4.315A pdb=" N LYS u 27 " --> pdb=" O ARG u 23 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'v' and resid 56 through 60 removed outlier: 3.701A pdb=" N ALA v 30 " --> pdb=" O ASP v 56 " (cutoff:3.500A) removed outlier: 7.551A pdb=" N SER v 92 " --> pdb=" O GLY v 35 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N SER v 85 " --> pdb=" O THR v 105 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N ASN v 98 " --> pdb=" O VAL v 118 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP v 112 " --> pdb=" O ARG v 104 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N ARG v 236 " --> pdb=" O GLU v 115 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'v' and resid 139 through 145 removed outlier: 3.653A pdb=" N ILE v 182 " --> pdb=" O MET v 140 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE v 186 " --> pdb=" O GLN v 144 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL v 181 " --> pdb=" O TYR v 204 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N THR v 185 " --> pdb=" O LEU v 200 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'v' and resid 262 through 266 removed outlier: 6.503A pdb=" N ASN v 262 " --> pdb=" O ARG v 274 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ASP v 270 " --> pdb=" O ASP v 266 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'v' and resid 198 through 202 Processing sheet with id= 66, first strand: chain 'w' and resid 17 through 23 removed outlier: 5.679A pdb=" N SER w 31 " --> pdb=" O PRO w 18 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'w' and resid 69 through 72 removed outlier: 3.786A pdb=" N LEU w 89 " --> pdb=" O LYS w 71 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'x' and resid 50 through 53 removed outlier: 3.976A pdb=" N ARG x 50 " --> pdb=" O ILE x 34 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE x 117 " --> pdb=" O SER x 33 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS x 35 " --> pdb=" O ILE x 117 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N TYR x 121 " --> pdb=" O GLN x 37 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ARG x 124 " --> pdb=" O PRO x 76 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'x' and resid 136 through 140 removed outlier: 4.812A pdb=" N SER x 137 " --> pdb=" O LEU x 512 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU x 512 " --> pdb=" O SER x 137 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N MET x 509 " --> pdb=" O GLY x 505 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N GLY x 505 " --> pdb=" O MET x 509 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ARG x 500 " --> pdb=" O SER x 495 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY x 504 " --> pdb=" O THR x 491 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'x' and resid 147 through 151 removed outlier: 6.743A pdb=" N SER x 157 " --> pdb=" O CYS x 173 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'x' and resid 190 through 195 removed outlier: 5.687A pdb=" N VAL x 200 " --> pdb=" O SER x 195 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG x 211 " --> pdb=" O THR x 203 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'x' and resid 234 through 238 removed outlier: 3.957A pdb=" N SER x 234 " --> pdb=" O SER x 254 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N ARG x 250 " --> pdb=" O GLU x 238 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N TRP x 263 " --> pdb=" O LEU x 251 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ILE x 262 " --> pdb=" O TYR x 272 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N TYR x 272 " --> pdb=" O ILE x 262 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'x' and resid 291 through 295 removed outlier: 3.923A pdb=" N LEU x 292 " --> pdb=" O TRP x 304 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASN x 314 " --> pdb=" O VAL x 303 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'x' and resid 326 through 329 removed outlier: 6.417A pdb=" N MET x 373 " --> pdb=" O SER x 329 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA x 396 " --> pdb=" O LEU x 385 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'x' and resid 406 through 411 removed outlier: 3.744A pdb=" N HIS x 407 " --> pdb=" O ALA x 420 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N TYR x 416 " --> pdb=" O SER x 411 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER x 421 " --> pdb=" O SER x 425 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N SER x 425 " --> pdb=" O SER x 421 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE x 426 " --> pdb=" O PHE x 440 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'x' and resid 448 through 453 removed outlier: 3.647A pdb=" N GLN x 449 " --> pdb=" O CYS x 462 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N SER x 453 " --> pdb=" O LEU x 458 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N LEU x 458 " --> pdb=" O SER x 453 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N SER x 463 " --> pdb=" O THR x 467 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N THR x 467 " --> pdb=" O SER x 463 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'x' and resid 167 through 170 removed outlier: 3.543A pdb=" N ALA x 168 " --> pdb=" O LEU x 182 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ILE x 170 " --> pdb=" O HIS x 180 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS x 180 " --> pdb=" O ILE x 170 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'y' and resid 1 through 4 Processing sheet with id= 79, first strand: chain 'y' and resid 23 through 27 Processing sheet with id= 80, first strand: chain 'y' and resid 69 through 73 Processing sheet with id= 81, first strand: chain 'y' and resid 114 through 117 Processing sheet with id= 82, first strand: chain 'y' and resid 158 through 161 removed outlier: 3.822A pdb=" N VAL y 182 " --> pdb=" O GLY y 159 " (cutoff:3.500A) 2207 hydrogen bonds defined for protein. 6576 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2056 hydrogen bonds 3300 hydrogen bond angles 0 basepair planarities 829 basepair parallelities 1623 stacking parallelities Total time for adding SS restraints: 158.44 Time building geometry restraints manager: 48.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 26077 1.33 - 1.46: 56714 1.46 - 1.59: 54606 1.59 - 1.72: 5029 1.72 - 1.85: 267 Bond restraints: 142693 Sorted by residual: bond pdb=" C ASN J 132 " pdb=" N ARG J 133 " ideal model delta sigma weight residual 1.330 1.263 0.067 1.47e-02 4.63e+03 2.11e+01 bond pdb=" C ASP b 220 " pdb=" N THR b 221 " ideal model delta sigma weight residual 1.333 1.426 -0.094 2.74e-02 1.33e+03 1.17e+01 bond pdb=" C SER k 68 " pdb=" N LEU k 69 " ideal model delta sigma weight residual 1.330 1.293 0.037 1.47e-02 4.63e+03 6.39e+00 bond pdb=" C LEU i 50 " pdb=" N SER i 51 " ideal model delta sigma weight residual 1.331 1.286 0.045 2.07e-02 2.33e+03 4.65e+00 bond pdb=" CB CYS g 81 " pdb=" SG CYS g 81 " ideal model delta sigma weight residual 1.808 1.743 0.065 3.30e-02 9.18e+02 3.88e+00 ... (remaining 142688 not shown) Histogram of bond angle deviations from ideal: 98.58 - 106.00: 18581 106.00 - 113.41: 84533 113.41 - 120.83: 61795 120.83 - 128.25: 38393 128.25 - 135.67: 5186 Bond angle restraints: 208488 Sorted by residual: angle pdb=" N TYR i 28 " pdb=" CA TYR i 28 " pdb=" C TYR i 28 " ideal model delta sigma weight residual 114.62 108.23 6.39 1.14e+00 7.69e-01 3.14e+01 angle pdb=" C3' A 1 720 " pdb=" O3' A 1 720 " pdb=" P G 1 721 " ideal model delta sigma weight residual 120.20 128.09 -7.89 1.50e+00 4.44e-01 2.77e+01 angle pdb=" O3' G 1 160 " pdb=" C3' G 1 160 " pdb=" C2' G 1 160 " ideal model delta sigma weight residual 109.50 117.23 -7.73 1.50e+00 4.44e-01 2.65e+01 angle pdb=" C2' A 1 646 " pdb=" C1' A 1 646 " pdb=" N9 A 1 646 " ideal model delta sigma weight residual 114.00 121.66 -7.66 1.50e+00 4.44e-01 2.61e+01 angle pdb=" C GLY r 15 " pdb=" N LYS r 16 " pdb=" CA LYS r 16 " ideal model delta sigma weight residual 121.54 130.97 -9.43 1.91e+00 2.74e-01 2.44e+01 ... (remaining 208483 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.91: 80803 35.91 - 71.81: 8492 71.81 - 107.72: 874 107.72 - 143.63: 39 143.63 - 179.53: 81 Dihedral angle restraints: 90289 sinusoidal: 66986 harmonic: 23303 Sorted by residual: dihedral pdb=" C5' G 1 160 " pdb=" C4' G 1 160 " pdb=" C3' G 1 160 " pdb=" O3' G 1 160 " ideal model delta sinusoidal sigma weight residual 147.00 72.62 74.38 1 8.00e+00 1.56e-02 1.10e+02 dihedral pdb=" C5' A 11102 " pdb=" C4' A 11102 " pdb=" C3' A 11102 " pdb=" O3' A 11102 " ideal model delta sinusoidal sigma weight residual 147.00 74.97 72.03 1 8.00e+00 1.56e-02 1.04e+02 dihedral pdb=" C4' G 1 160 " pdb=" C3' G 1 160 " pdb=" C2' G 1 160 " pdb=" C1' G 1 160 " ideal model delta sinusoidal sigma weight residual -35.00 35.34 -70.34 1 8.00e+00 1.56e-02 9.95e+01 ... (remaining 90286 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.085: 24230 0.085 - 0.170: 1598 0.170 - 0.255: 92 0.255 - 0.340: 16 0.340 - 0.425: 3 Chirality restraints: 25939 Sorted by residual: chirality pdb=" C3' G 1 160 " pdb=" C4' G 1 160 " pdb=" O3' G 1 160 " pdb=" C2' G 1 160 " both_signs ideal model delta sigma weight residual False -2.74 -2.32 -0.43 2.00e-01 2.50e+01 4.52e+00 chirality pdb=" C3' A 11102 " pdb=" C4' A 11102 " pdb=" O3' A 11102 " pdb=" C2' A 11102 " both_signs ideal model delta sigma weight residual False -2.74 -2.33 -0.41 2.00e-01 2.50e+01 4.27e+00 chirality pdb=" C1' A 1 646 " pdb=" O4' A 1 646 " pdb=" C2' A 1 646 " pdb=" N9 A 1 646 " both_signs ideal model delta sigma weight residual False 2.44 2.06 0.38 2.00e-01 2.50e+01 3.59e+00 ... (remaining 25936 not shown) Planarity restraints: 14367 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A 13016 " -0.054 2.00e-02 2.50e+03 2.46e-02 1.66e+01 pdb=" N9 A 13016 " 0.057 2.00e-02 2.50e+03 pdb=" C8 A 13016 " 0.003 2.00e-02 2.50e+03 pdb=" N7 A 13016 " -0.001 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 " -0.010 2.00e-02 2.50e+03 pdb=" N1 A 13016 " -0.006 2.00e-02 2.50e+03 pdb=" C2 A 13016 " 0.004 2.00e-02 2.50e+03 pdb=" N3 A 13016 " 0.010 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 1 835 " 0.055 2.00e-02 2.50e+03 2.34e-02 1.64e+01 pdb=" N9 G 1 835 " -0.055 2.00e-02 2.50e+03 pdb=" C8 G 1 835 " -0.009 2.00e-02 2.50e+03 pdb=" N7 G 1 835 " 0.000 2.00e-02 2.50e+03 pdb=" C5 G 1 835 " 0.001 2.00e-02 2.50e+03 pdb=" C6 G 1 835 " 0.011 2.00e-02 2.50e+03 pdb=" O6 G 1 835 " 0.014 2.00e-02 2.50e+03 pdb=" N1 G 1 835 " 0.001 2.00e-02 2.50e+03 pdb=" C2 G 1 835 " -0.001 2.00e-02 2.50e+03 pdb=" N2 G 1 835 " -0.004 2.00e-02 2.50e+03 pdb=" N3 G 1 835 " -0.009 2.00e-02 2.50e+03 pdb=" C4 G 1 835 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' A 1 646 " 0.046 2.00e-02 2.50e+03 2.34e-02 1.51e+01 pdb=" N9 A 1 646 " -0.061 2.00e-02 2.50e+03 pdb=" C8 A 1 646 " -0.001 2.00e-02 2.50e+03 pdb=" N7 A 1 646 " 0.001 2.00e-02 2.50e+03 pdb=" C5 A 1 646 " 0.009 2.00e-02 2.50e+03 pdb=" C6 A 1 646 " 0.005 2.00e-02 2.50e+03 pdb=" N6 A 1 646 " 0.007 2.00e-02 2.50e+03 pdb=" N1 A 1 646 " 0.002 2.00e-02 2.50e+03 pdb=" C2 A 1 646 " -0.004 2.00e-02 2.50e+03 pdb=" N3 A 1 646 " -0.006 2.00e-02 2.50e+03 pdb=" C4 A 1 646 " 0.002 2.00e-02 2.50e+03 ... (remaining 14364 not shown) Histogram of nonbonded interaction distances: 1.80 - 2.42: 467 2.42 - 3.04: 73805 3.04 - 3.66: 212110 3.66 - 4.28: 341332 4.28 - 4.90: 497531 Nonbonded interactions: 1125245 Sorted by model distance: nonbonded pdb=" O1G GTP m 501 " pdb="MG MG m 502 " model vdw 1.797 2.170 nonbonded pdb=" O2B GTP m 501 " pdb="MG MG m 502 " model vdw 1.901 2.170 nonbonded pdb=" O2' C 13092 " pdb=" OP2 A 13094 " model vdw 1.944 2.440 nonbonded pdb=" NH1 ARG u 33 " pdb="ZN ZN u 201 " model vdw 1.954 2.310 nonbonded pdb=" O2' U 12723 " pdb=" O2 U 12724 " model vdw 1.971 2.440 ... (remaining 1125240 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.21 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.240 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: 0.120 Extract box with map and model: 11.040 Check model and map are aligned: 1.410 Set scattering table: 0.890 Process input model: 424.670 Find NCS groups from input model: 3.340 Set up NCS constraints: 0.360 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 445.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 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 : 0.006 0.094 142693 Z= 0.370 Angle : 0.765 13.383 208488 Z= 0.411 Chirality : 0.045 0.425 25939 Planarity : 0.005 0.083 14367 Dihedral : 23.474 179.534 75195 Min Nonbonded Distance : 1.797 Molprobity Statistics. All-atom Clashscore : 8.80 Ramachandran Plot: Outliers : 0.38 % Allowed : 9.48 % Favored : 90.14 % Rotamer: Outliers : 9.89 % Allowed : 21.29 % Favored : 68.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.14 (0.08), residues: 7910 helix: -2.13 (0.08), residues: 2610 sheet: -2.10 (0.13), residues: 1279 loop : -3.47 (0.08), residues: 4021 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP r 239 HIS 0.008 0.001 HIS A 50 PHE 0.027 0.002 PHE F 229 TYR 0.024 0.002 TYR C 194 ARG 0.008 0.001 ARG D 158 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1725 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 678 poor density : 1047 time to evaluate : 7.143 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 97 ASN cc_start: 0.6360 (OUTLIER) cc_final: 0.5737 (m110) REVERT: A 139 HIS cc_start: 0.4454 (OUTLIER) cc_final: 0.3451 (t-90) REVERT: B 5 LYS cc_start: 0.7235 (tttm) cc_final: 0.6965 (tttp) REVERT: B 167 ARG cc_start: 0.8471 (ptt90) cc_final: 0.8209 (ptt-90) REVERT: B 214 MET cc_start: 0.8844 (mmt) cc_final: 0.8391 (mmt) REVERT: C 193 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8423 (mtmp) REVERT: D 95 TRP cc_start: 0.7613 (OUTLIER) cc_final: 0.5394 (m100) REVERT: E 97 ASN cc_start: 0.7301 (t0) cc_final: 0.7041 (t0) REVERT: E 134 ARG cc_start: 0.6776 (tpp80) cc_final: 0.6550 (mmm-85) REVERT: F 45 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8838 (tp) REVERT: F 64 GLN cc_start: 0.7674 (tp40) cc_final: 0.7354 (mm-40) REVERT: F 168 ILE cc_start: 0.9032 (mt) cc_final: 0.8784 (mm) REVERT: G 161 GLU cc_start: 0.6983 (mt-10) cc_final: 0.6689 (mt-10) REVERT: H 63 LYS cc_start: 0.8553 (mmtp) cc_final: 0.8166 (mmtt) REVERT: L 68 LYS cc_start: 0.8257 (mtpt) cc_final: 0.7960 (mtpt) REVERT: L 174 ARG cc_start: 0.8125 (ttm-80) cc_final: 0.7891 (ttt90) REVERT: M 35 ILE cc_start: 0.9183 (mt) cc_final: 0.8974 (mt) REVERT: P 3 ARG cc_start: 0.8966 (OUTLIER) cc_final: 0.7672 (mtt180) REVERT: Q 69 ARG cc_start: 0.8146 (OUTLIER) cc_final: 0.7825 (ttm170) REVERT: S 12 ARG cc_start: 0.8667 (OUTLIER) cc_final: 0.8139 (tmt170) REVERT: S 21 GLU cc_start: 0.6071 (mt-10) cc_final: 0.5824 (mt-10) REVERT: U 88 GLN cc_start: 0.7904 (OUTLIER) cc_final: 0.7558 (mp10) REVERT: V 96 GLU cc_start: 0.7294 (tt0) cc_final: 0.7045 (tt0) REVERT: V 121 GLU cc_start: 0.7838 (mp0) cc_final: 0.7182 (mp0) REVERT: Y 112 ASP cc_start: 0.7578 (m-30) cc_final: 0.7342 (m-30) REVERT: Z 77 TYR cc_start: 0.7919 (m-10) cc_final: 0.7622 (m-80) REVERT: Z 80 LEU cc_start: 0.8799 (mt) cc_final: 0.8555 (mt) REVERT: Z 134 LEU cc_start: 0.7372 (OUTLIER) cc_final: 0.7050 (tp) REVERT: a 67 HIS cc_start: 0.7745 (m90) cc_final: 0.7496 (m170) REVERT: a 96 LYS cc_start: 0.7819 (mtpp) cc_final: 0.7591 (ttpp) REVERT: b 47 MET cc_start: 0.8832 (mtt) cc_final: 0.8560 (mtp) REVERT: b 338 LYS cc_start: 0.8410 (OUTLIER) cc_final: 0.7834 (tppt) REVERT: b 428 LYS cc_start: 0.8714 (OUTLIER) cc_final: 0.7952 (ptmt) REVERT: b 497 ARG cc_start: 0.7202 (ttp-110) cc_final: 0.6933 (ttm110) REVERT: b 499 ARG cc_start: 0.6530 (OUTLIER) cc_final: 0.6230 (ttt90) REVERT: c 16 LEU cc_start: 0.7168 (OUTLIER) cc_final: 0.6913 (mm) REVERT: c 41 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8506 (tp) REVERT: i 90 MET cc_start: 0.7211 (OUTLIER) cc_final: 0.6985 (mmt) REVERT: i 91 ASN cc_start: 0.8020 (p0) cc_final: 0.7580 (p0) REVERT: m 162 LYS cc_start: 0.7317 (ttpp) cc_final: 0.7113 (mtpp) REVERT: m 247 LYS cc_start: 0.8164 (tmmt) cc_final: 0.7934 (tmtt) REVERT: m 425 THR cc_start: 0.8614 (OUTLIER) cc_final: 0.8376 (m) REVERT: r 185 THR cc_start: 0.8849 (OUTLIER) cc_final: 0.8476 (p) REVERT: r 228 LEU cc_start: 0.8956 (mt) cc_final: 0.8745 (mt) REVERT: r 250 ASP cc_start: 0.7469 (OUTLIER) cc_final: 0.7163 (p0) REVERT: u 73 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.7804 (mp10) REVERT: u 132 GLU cc_start: 0.6204 (OUTLIER) cc_final: 0.5977 (pm20) REVERT: v 36 GLN cc_start: 0.6108 (tp40) cc_final: 0.5888 (tp-100) REVERT: v 46 MET cc_start: 0.6077 (OUTLIER) cc_final: 0.5570 (ttt) REVERT: v 57 MET cc_start: 0.6982 (OUTLIER) cc_final: 0.6763 (ptm) REVERT: v 87 MET cc_start: 0.7601 (mtt) cc_final: 0.7167 (mtt) REVERT: v 216 LYS cc_start: 0.7155 (mmtp) cc_final: 0.6866 (tppt) REVERT: v 290 MET cc_start: 0.8572 (mtm) cc_final: 0.8223 (mtt) REVERT: x 107 LYS cc_start: 0.6791 (OUTLIER) cc_final: 0.5594 (ttmt) REVERT: x 398 MET cc_start: 0.8109 (mtm) cc_final: 0.7770 (mtp) REVERT: z 32 ARG cc_start: 0.7808 (mtm180) cc_final: 0.7508 (mtm180) outliers start: 678 outliers final: 534 residues processed: 1635 average time/residue: 1.2661 time to fit residues: 3625.0288 Evaluate side-chains 1454 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 558 poor density : 896 time to evaluate : 6.925 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 TYR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 97 ASN Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 74 GLU Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 101 SER Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 231 HIS Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 340 LYS Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 359 ILE Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 30 ILE Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 117 GLU Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 193 LYS Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 270 SER Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 278 SER Chi-restraints excluded: chain C residue 297 SER Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 318 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 339 LEU Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 8 LYS Chi-restraints excluded: chain D residue 14 SER Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 59 ASP Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 101 THR Chi-restraints excluded: chain D residue 137 ASP Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 173 VAL Chi-restraints excluded: chain D residue 205 SER Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain E residue 2 SER Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 98 VAL Chi-restraints excluded: chain E residue 104 GLU Chi-restraints excluded: chain E residue 143 LYS Chi-restraints excluded: chain E residue 146 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 45 LEU Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 117 VAL Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 90 THR Chi-restraints excluded: chain G residue 110 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 162 LEU Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 214 LEU Chi-restraints excluded: chain G residue 227 ASP Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 113 GLU Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 155 SER Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 22 SER Chi-restraints excluded: chain J residue 34 SER Chi-restraints excluded: chain J residue 62 ASN Chi-restraints excluded: chain J residue 77 GLU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 147 THR Chi-restraints excluded: chain J residue 151 SER Chi-restraints excluded: chain J residue 152 HIS Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain L residue 15 ARG Chi-restraints excluded: chain L residue 22 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 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 104 ARG Chi-restraints excluded: chain L residue 108 ILE Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain L residue 185 LYS Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 91 CYS Chi-restraints excluded: chain M residue 121 MET Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 51 LEU Chi-restraints excluded: chain N residue 61 ILE Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 98 LEU Chi-restraints excluded: chain N residue 116 LEU Chi-restraints excluded: chain N residue 124 ASP Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 192 LYS Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 143 THR Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain O residue 184 THR Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 144 SER Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain Q residue 21 SER Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 63 SER Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 101 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 52 LYS Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 36 VAL Chi-restraints excluded: chain T residue 71 SER Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 91 LEU Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 57 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 22 ILE Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 112 SER Chi-restraints excluded: chain V residue 135 VAL Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 59 SER Chi-restraints excluded: chain W residue 63 SER Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 111 THR Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 158 ILE Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 67 ILE Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 101 GLU Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 112 THR Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 9 SER Chi-restraints excluded: chain Y residue 24 SER Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 62 SER Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 105 SER Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 88 ASP Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 104 THR Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 93 ILE Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 178 VAL Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 212 LYS Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 263 THR Chi-restraints excluded: chain b residue 321 SER Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 326 GLU Chi-restraints excluded: chain b residue 338 LYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 342 SER Chi-restraints excluded: chain b residue 362 HIS Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 391 GLU Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 428 LYS Chi-restraints excluded: chain b residue 430 ASP Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 470 ASN Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 484 SER Chi-restraints excluded: chain b residue 499 ARG Chi-restraints excluded: chain b residue 512 SER Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 61 MET Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain e residue 23 ASP Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 51 SER Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 56 SER Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain g residue 10 ARG Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 74 ARG Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 57 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 2 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 27 SER Chi-restraints excluded: chain i residue 29 LYS Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 90 MET Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 61 THR Chi-restraints excluded: chain k residue 3 ARG Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain m residue 22 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 94 SER Chi-restraints excluded: chain m residue 96 LEU Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 180 THR Chi-restraints excluded: chain m residue 205 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 233 ASP Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 300 ILE Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 362 ILE Chi-restraints excluded: chain m residue 380 GLU Chi-restraints excluded: chain m residue 383 LEU Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 391 GLU Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 471 LYS Chi-restraints excluded: chain p residue 3 LYS Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 58 SER Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 46 LYS Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 60 SER Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 137 ILE Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 170 ARG Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 246 THR Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 11 SER Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 57 LYS Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 73 GLN Chi-restraints excluded: chain u residue 84 GLU Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain u residue 132 GLU Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 94 LYS Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 121 ASN Chi-restraints excluded: chain v residue 122 PHE Chi-restraints excluded: chain v residue 126 SER Chi-restraints excluded: chain v residue 130 LYS Chi-restraints excluded: chain v residue 153 VAL Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 208 SER Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 246 THR Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain w residue 12 THR Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 40 ASP Chi-restraints excluded: chain w residue 42 SER Chi-restraints excluded: chain w residue 62 ILE Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 76 SER Chi-restraints excluded: chain w residue 80 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 107 LYS Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 71 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 107 LYS Chi-restraints excluded: chain x residue 118 THR Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 182 LEU Chi-restraints excluded: chain x residue 191 CYS Chi-restraints excluded: chain x residue 225 LEU Chi-restraints excluded: chain x residue 233 THR Chi-restraints excluded: chain x residue 253 SER Chi-restraints excluded: chain x residue 264 ASP Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 273 THR Chi-restraints excluded: chain x residue 278 THR Chi-restraints excluded: chain x residue 283 CYS Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 348 THR Chi-restraints excluded: chain x residue 391 SER Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 463 SER Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 481 ASP Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 77 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 141 THR Chi-restraints excluded: chain y residue 143 SER Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 175 SER Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 205 VAL Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 9 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 933 optimal weight: 20.0000 chunk 838 optimal weight: 10.0000 chunk 465 optimal weight: 0.0980 chunk 286 optimal weight: 8.9990 chunk 565 optimal weight: 3.9990 chunk 447 optimal weight: 0.9980 chunk 866 optimal weight: 20.0000 chunk 335 optimal weight: 6.9990 chunk 527 optimal weight: 6.9990 chunk 645 optimal weight: 2.9990 chunk 1004 optimal weight: 30.0000 overall best weight: 3.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS A 139 HIS B 13 HIS B 256 HIS C 221 ASN C 296 GLN C 307 GLN C 316 ASN C 320 ASN D 39 GLN D 45 ASN D 90 HIS D 264 GLN E 80 ASN E 138 GLN E 167 ASN ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 194 HIS G 77 GLN G 95 ASN H 49 ASN H 157 ASN H 183 HIS ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 152 HIS L 17 HIS L 120 GLN M 62 GLN M 126 GLN N 37 HIS O 50 ASN Q 73 GLN R 75 HIS S 46 GLN S 89 ASN S 122 HIS S 138 GLN ** S 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 131 GLN ** U 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 109 GLN V 81 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 110 ASN W 148 GLN Y 4 GLN Z 36 HIS Z 57 HIS a 74 ASN b 89 ASN b 120 GLN b 124 GLN b 280 ASN b 333 ASN b 440 ASN ** d 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 80 ASN e 104 ASN g 52 GLN h 62 GLN h 68 GLN i 12 ASN i 63 ASN i 91 ASN j 13 ASN ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 111 ASN m 146 GLN r 4 ASN r 14 HIS u 37 HIS v 29 GLN v 173 GLN v 249 HIS ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 GLN w 194 GLN w 195 GLN ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 31 ASN x 154 HIS x 208 ASN x 241 HIS x 321 HIS x 401 HIS x 515 HIS y 9 ASN y 11 ASN y 33 ASN y 106 ASN y 140 GLN y 168 GLN Total number of N/Q/H flips: 83 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8104 moved from start: 0.0864 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 142693 Z= 0.194 Angle : 0.638 11.920 208488 Z= 0.330 Chirality : 0.039 0.359 25939 Planarity : 0.005 0.077 14367 Dihedral : 23.616 179.321 59875 Min Nonbonded Distance : 1.851 Molprobity Statistics. All-atom Clashscore : 8.30 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.60 % Favored : 91.21 % Rotamer: Outliers : 6.04 % Allowed : 25.06 % Favored : 68.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.90 (0.08), residues: 7910 helix: -0.79 (0.10), residues: 2629 sheet: -1.55 (0.14), residues: 1238 loop : -2.91 (0.08), residues: 4043 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP M 12 HIS 0.006 0.001 HIS a 62 PHE 0.018 0.001 PHE F 229 TYR 0.023 0.001 TYR N 94 ARG 0.007 0.000 ARG x 124 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1387 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 973 time to evaluate : 6.348 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 21 ARG cc_start: 0.5866 (OUTLIER) cc_final: 0.5008 (ttt180) REVERT: A 80 GLU cc_start: 0.7199 (tt0) cc_final: 0.6841 (tt0) REVERT: A 139 HIS cc_start: 0.4813 (OUTLIER) cc_final: 0.3953 (t70) REVERT: B 145 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.7174 (mp0) REVERT: C 90 PHE cc_start: 0.7169 (OUTLIER) cc_final: 0.6833 (m-80) REVERT: D 95 TRP cc_start: 0.7649 (OUTLIER) cc_final: 0.5248 (m100) REVERT: D 137 ASP cc_start: 0.5665 (OUTLIER) cc_final: 0.5461 (t0) REVERT: E 97 ASN cc_start: 0.7207 (t0) cc_final: 0.6985 (t0) REVERT: E 159 LEU cc_start: 0.8471 (OUTLIER) cc_final: 0.8250 (mt) REVERT: F 64 GLN cc_start: 0.7649 (tp40) cc_final: 0.7368 (mm-40) REVERT: F 243 MET cc_start: 0.9012 (mtp) cc_final: 0.8779 (mtm) REVERT: G 161 GLU cc_start: 0.7046 (mt-10) cc_final: 0.6678 (mt-10) REVERT: G 169 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8259 (tp) REVERT: G 206 GLU cc_start: 0.6557 (OUTLIER) cc_final: 0.6220 (tm-30) REVERT: G 222 PHE cc_start: 0.2427 (OUTLIER) cc_final: 0.2133 (t80) REVERT: H 5 GLN cc_start: 0.8460 (OUTLIER) cc_final: 0.8223 (tt0) REVERT: H 14 GLU cc_start: 0.7749 (tm-30) cc_final: 0.7519 (tm-30) REVERT: H 49 ASN cc_start: 0.7786 (OUTLIER) cc_final: 0.7556 (p0) REVERT: H 63 LYS cc_start: 0.8528 (mmtp) cc_final: 0.8083 (mmtt) REVERT: H 141 LYS cc_start: 0.6847 (ptmt) cc_final: 0.6611 (tttm) REVERT: H 146 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.9094 (mp) REVERT: L 13 HIS cc_start: 0.6134 (OUTLIER) cc_final: 0.5868 (p-80) REVERT: L 68 LYS cc_start: 0.8208 (mtpt) cc_final: 0.7902 (mtpt) REVERT: M 22 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8680 (tt) REVERT: N 197 LEU cc_start: 0.7822 (tp) cc_final: 0.7567 (tp) REVERT: O 60 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7894 (mttt) REVERT: Q 135 GLN cc_start: 0.8614 (OUTLIER) cc_final: 0.8231 (mp10) REVERT: Q 136 ASN cc_start: 0.8080 (t0) cc_final: 0.7685 (t0) REVERT: R 148 ASP cc_start: 0.6649 (t0) cc_final: 0.6045 (t0) REVERT: S 12 ARG cc_start: 0.8355 (OUTLIER) cc_final: 0.7122 (tmt170) REVERT: S 123 ILE cc_start: 0.9107 (mm) cc_final: 0.8858 (mm) REVERT: T 102 ARG cc_start: 0.7557 (ttt-90) cc_final: 0.7035 (tpp80) REVERT: T 103 GLN cc_start: 0.7297 (mm-40) cc_final: 0.6901 (mt0) REVERT: U 88 GLN cc_start: 0.7724 (OUTLIER) cc_final: 0.7438 (mp10) REVERT: V 96 GLU cc_start: 0.7139 (tt0) cc_final: 0.6915 (tt0) REVERT: V 104 ASN cc_start: 0.8722 (OUTLIER) cc_final: 0.7930 (p0) REVERT: V 121 GLU cc_start: 0.7912 (mp0) cc_final: 0.7583 (mp0) REVERT: Z 15 ARG cc_start: 0.8331 (OUTLIER) cc_final: 0.7584 (mtt-85) REVERT: Z 22 LYS cc_start: 0.8291 (OUTLIER) cc_final: 0.7538 (mttt) REVERT: Z 77 TYR cc_start: 0.7907 (m-10) cc_final: 0.7479 (m-80) REVERT: Z 80 LEU cc_start: 0.8870 (mt) cc_final: 0.8638 (mt) REVERT: a 96 LYS cc_start: 0.7688 (mtpp) cc_final: 0.7410 (ttpp) REVERT: b 47 MET cc_start: 0.8785 (mtt) cc_final: 0.8514 (mtp) REVERT: b 497 ARG cc_start: 0.7219 (ttp-110) cc_final: 0.6925 (ttm110) REVERT: c 61 MET cc_start: 0.7083 (OUTLIER) cc_final: 0.6792 (tmm) REVERT: g 97 GLU cc_start: 0.6224 (tp30) cc_final: 0.5955 (tt0) REVERT: i 90 MET cc_start: 0.7232 (OUTLIER) cc_final: 0.6806 (mmt) REVERT: m 247 LYS cc_start: 0.8199 (tmmt) cc_final: 0.7942 (tmtt) REVERT: m 409 VAL cc_start: 0.8525 (OUTLIER) cc_final: 0.8293 (t) REVERT: r 250 ASP cc_start: 0.7549 (OUTLIER) cc_final: 0.7176 (p0) REVERT: v 36 GLN cc_start: 0.5834 (tp40) cc_final: 0.5627 (tp-100) REVERT: v 46 MET cc_start: 0.6011 (OUTLIER) cc_final: 0.5522 (ttt) REVERT: v 57 MET cc_start: 0.6947 (OUTLIER) cc_final: 0.6681 (ptm) REVERT: v 87 MET cc_start: 0.7747 (mtt) cc_final: 0.7354 (mtt) REVERT: v 100 MET cc_start: 0.6623 (mtt) cc_final: 0.5949 (mtt) REVERT: v 173 GLN cc_start: 0.8600 (OUTLIER) cc_final: 0.7641 (tp-100) REVERT: v 290 MET cc_start: 0.8521 (mtm) cc_final: 0.8178 (mtt) REVERT: x 40 ASP cc_start: 0.2802 (OUTLIER) cc_final: 0.2219 (m-30) REVERT: x 49 LEU cc_start: 0.4749 (OUTLIER) cc_final: 0.4484 (mm) REVERT: x 151 PHE cc_start: 0.8115 (OUTLIER) cc_final: 0.7308 (m-10) REVERT: x 371 GLU cc_start: 0.5848 (OUTLIER) cc_final: 0.5388 (pm20) REVERT: x 398 MET cc_start: 0.7965 (mtm) cc_final: 0.7735 (mtp) outliers start: 414 outliers final: 284 residues processed: 1302 average time/residue: 1.1473 time to fit residues: 2627.1558 Evaluate side-chains 1220 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 903 time to evaluate : 6.991 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 145 GLU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 116 ASN Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 111 GLN Chi-restraints excluded: chain D residue 137 ASP Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 173 VAL Chi-restraints excluded: chain E residue 12 SER Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 104 GLU Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain E residue 159 LEU Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 236 ILE Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 77 GLN Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain G residue 222 PHE Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 157 ASN Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 60 ARG Chi-restraints excluded: chain J residue 125 MET Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 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 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 8 VAL Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 60 LYS Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 182 ILE Chi-restraints excluded: chain Q residue 31 LYS Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 81 GLN Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 104 ASN Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 77 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 96 CYS Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 22 LYS Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 124 ILE Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 263 THR Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 362 HIS Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 430 ASP Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 61 MET Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 42 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 19 SER Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain i residue 2 THR Chi-restraints excluded: chain i residue 29 LYS Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 90 MET Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain m residue 22 LEU Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain p residue 81 SER Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 173 GLN Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 264 GLU Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 133 ILE Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 40 ASP Chi-restraints excluded: chain x residue 49 LEU Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 221 LEU Chi-restraints excluded: chain x residue 225 LEU Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 331 ASP Chi-restraints excluded: chain x residue 348 THR Chi-restraints excluded: chain x residue 371 GLU Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 87 SER Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 558 optimal weight: 10.0000 chunk 311 optimal weight: 8.9990 chunk 835 optimal weight: 10.0000 chunk 683 optimal weight: 20.0000 chunk 277 optimal weight: 5.9990 chunk 1006 optimal weight: 30.0000 chunk 1086 optimal weight: 20.0000 chunk 896 optimal weight: 20.0000 chunk 997 optimal weight: 50.0000 chunk 343 optimal weight: 9.9990 chunk 807 optimal weight: 50.0000 overall best weight: 8.9994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS B 109 HIS B 231 HIS ** B 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 77 GLN G 192 GLN H 49 ASN H 125 ASN H 157 ASN ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 62 GLN ** N 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 181 ASN S 138 GLN ** U 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 4 ASN V 81 GLN ** V 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 346 ASN ** d 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 88 HIS i 12 ASN j 13 ASN r 10 HIS v 36 GLN ** v 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 276 HIS ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 GLN ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 moved from start: 0.0808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.086 142693 Z= 0.483 Angle : 0.812 17.457 208488 Z= 0.409 Chirality : 0.048 0.403 25939 Planarity : 0.006 0.115 14367 Dihedral : 23.711 179.161 59326 Min Nonbonded Distance : 1.717 Molprobity Statistics. All-atom Clashscore : 8.90 Ramachandran Plot: Outliers : 0.32 % Allowed : 10.15 % Favored : 89.53 % Rotamer: Outliers : 8.58 % Allowed : 24.50 % Favored : 66.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.17 % 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: -2.82 (0.09), residues: 7910 helix: -0.75 (0.10), residues: 2627 sheet: -1.47 (0.14), residues: 1262 loop : -2.86 (0.08), residues: 4021 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.003 TRP M 12 HIS 0.011 0.002 HIS A 50 PHE 0.027 0.002 PHE F 229 TYR 0.030 0.003 TYR C 194 ARG 0.010 0.001 ARG p 49 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1468 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 588 poor density : 880 time to evaluate : 7.001 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 73 GLU cc_start: 0.5231 (OUTLIER) cc_final: 0.5009 (tt0) REVERT: B 145 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7325 (mp0) REVERT: B 240 ARG cc_start: 0.5016 (OUTLIER) cc_final: 0.4694 (ttp80) REVERT: C 182 LEU cc_start: 0.8466 (OUTLIER) cc_final: 0.8110 (pp) REVERT: D 95 TRP cc_start: 0.7916 (OUTLIER) cc_final: 0.5288 (m100) REVERT: D 276 LYS cc_start: 0.6274 (OUTLIER) cc_final: 0.5805 (tmtt) REVERT: E 97 ASN cc_start: 0.7129 (t0) cc_final: 0.6826 (t0) REVERT: F 64 GLN cc_start: 0.7716 (tp40) cc_final: 0.7439 (mm-40) REVERT: F 158 LYS cc_start: 0.8030 (OUTLIER) cc_final: 0.7540 (mptt) REVERT: F 243 MET cc_start: 0.8990 (mtp) cc_final: 0.8693 (mtm) REVERT: G 161 GLU cc_start: 0.7147 (mt-10) cc_final: 0.6677 (mt-10) REVERT: G 222 PHE cc_start: 0.2869 (OUTLIER) cc_final: 0.2383 (t80) REVERT: H 14 GLU cc_start: 0.7959 (tm-30) cc_final: 0.7089 (tm-30) REVERT: H 63 LYS cc_start: 0.8556 (mmtp) cc_final: 0.8144 (mmtt) REVERT: H 141 LYS cc_start: 0.7044 (ptmt) cc_final: 0.6645 (tttm) REVERT: J 112 LEU cc_start: 0.2651 (OUTLIER) cc_final: 0.2392 (pt) REVERT: L 13 HIS cc_start: 0.5885 (OUTLIER) cc_final: 0.5431 (p-80) REVERT: L 68 LYS cc_start: 0.8237 (mtpt) cc_final: 0.7932 (mtpt) REVERT: L 103 ASN cc_start: 0.7342 (OUTLIER) cc_final: 0.7137 (m110) REVERT: L 170 LEU cc_start: 0.8722 (mt) cc_final: 0.8435 (mt) REVERT: M 22 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8638 (tt) REVERT: O 60 LYS cc_start: 0.8447 (OUTLIER) cc_final: 0.7968 (mttt) REVERT: P 31 GLU cc_start: 0.8705 (OUTLIER) cc_final: 0.8132 (mm-30) REVERT: P 117 ILE cc_start: 0.9533 (OUTLIER) cc_final: 0.9307 (tt) REVERT: R 148 ASP cc_start: 0.6700 (t0) cc_final: 0.6105 (t0) REVERT: S 12 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.6332 (tmt170) REVERT: T 45 ASN cc_start: 0.7183 (OUTLIER) cc_final: 0.6704 (p0) REVERT: T 75 ILE cc_start: 0.8569 (OUTLIER) cc_final: 0.8303 (pt) REVERT: T 83 ARG cc_start: 0.4984 (OUTLIER) cc_final: 0.4216 (mpp-170) REVERT: T 149 GLN cc_start: 0.8026 (OUTLIER) cc_final: 0.7714 (pm20) REVERT: U 88 GLN cc_start: 0.7899 (OUTLIER) cc_final: 0.7445 (mp10) REVERT: V 96 GLU cc_start: 0.7224 (tt0) cc_final: 0.6995 (tt0) REVERT: V 104 ASN cc_start: 0.8905 (OUTLIER) cc_final: 0.8370 (p0) REVERT: V 121 GLU cc_start: 0.7854 (mp0) cc_final: 0.7248 (mp0) REVERT: Z 15 ARG cc_start: 0.8489 (OUTLIER) cc_final: 0.7771 (mtt-85) REVERT: Z 77 TYR cc_start: 0.7934 (m-10) cc_final: 0.7610 (m-80) REVERT: Z 80 LEU cc_start: 0.8902 (mt) cc_final: 0.8662 (mt) REVERT: a 96 LYS cc_start: 0.7681 (mtpp) cc_final: 0.7418 (ttpp) REVERT: b 47 MET cc_start: 0.8922 (mtt) cc_final: 0.8697 (mtp) REVERT: b 430 ASP cc_start: 0.8720 (OUTLIER) cc_final: 0.8070 (t0) REVERT: b 497 ARG cc_start: 0.7229 (ttp-110) cc_final: 0.6955 (ttm110) REVERT: c 16 LEU cc_start: 0.7148 (OUTLIER) cc_final: 0.6822 (mm) REVERT: c 41 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8538 (tp) REVERT: i 90 MET cc_start: 0.7310 (OUTLIER) cc_final: 0.6766 (mmt) REVERT: j 13 ASN cc_start: 0.7695 (OUTLIER) cc_final: 0.7464 (t0) REVERT: m 246 MET cc_start: 0.8764 (mtp) cc_final: 0.8288 (mtp) REVERT: m 247 LYS cc_start: 0.8263 (tmmt) cc_final: 0.7984 (tmtt) REVERT: m 304 ARG cc_start: 0.8084 (OUTLIER) cc_final: 0.7648 (mmt180) REVERT: m 325 ASN cc_start: 0.9224 (OUTLIER) cc_final: 0.8858 (t0) REVERT: r 250 ASP cc_start: 0.7491 (OUTLIER) cc_final: 0.7144 (p0) REVERT: u 112 MET cc_start: 0.8094 (mmm) cc_final: 0.7792 (mmm) REVERT: u 138 GLU cc_start: 0.6250 (OUTLIER) cc_final: 0.5762 (tp30) REVERT: v 36 GLN cc_start: 0.6079 (tp-100) cc_final: 0.5736 (tp-100) REVERT: v 57 MET cc_start: 0.7062 (OUTLIER) cc_final: 0.6772 (ptm) REVERT: v 87 MET cc_start: 0.7705 (mtt) cc_final: 0.7271 (mtt) REVERT: v 216 LYS cc_start: 0.7165 (mmtp) cc_final: 0.6792 (tppt) REVERT: v 279 LYS cc_start: 0.7453 (tppt) cc_final: 0.7013 (tptt) REVERT: v 290 MET cc_start: 0.8591 (mtm) cc_final: 0.8272 (mtt) REVERT: x 40 ASP cc_start: 0.2619 (OUTLIER) cc_final: 0.1994 (m-30) REVERT: x 49 LEU cc_start: 0.4670 (OUTLIER) cc_final: 0.4450 (mm) REVERT: x 151 PHE cc_start: 0.8194 (OUTLIER) cc_final: 0.7337 (m-10) REVERT: x 398 MET cc_start: 0.8083 (mtm) cc_final: 0.7728 (mtp) outliers start: 588 outliers final: 455 residues processed: 1364 average time/residue: 1.1363 time to fit residues: 2744.0548 Evaluate side-chains 1355 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 491 poor density : 864 time to evaluate : 6.972 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 TYR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 117 ARG Chi-restraints excluded: chain B residue 145 GLU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 240 ARG Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 18 ASN Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 116 ASN Chi-restraints excluded: chain C residue 117 GLU Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 286 VAL Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 111 GLN Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 173 VAL Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 211 LEU Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 232 ASP Chi-restraints excluded: chain D residue 261 THR Chi-restraints excluded: chain D residue 268 GLU Chi-restraints excluded: chain D residue 276 LYS Chi-restraints excluded: chain E residue 12 SER Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 66 SER Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 123 THR Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 158 LYS Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 236 ILE Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 90 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 222 PHE Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 78 MET Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 GLU Chi-restraints excluded: chain H residue 134 ILE Chi-restraints excluded: chain H residue 139 ASN Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 157 ASN Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 60 ARG Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 125 MET Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 152 HIS Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 VAL 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 63 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 108 ILE Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 140 SER Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 176 LYS Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 8 VAL Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 60 LYS Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 31 GLU Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 169 THR Chi-restraints excluded: chain P residue 182 ILE Chi-restraints excluded: chain Q residue 21 SER Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 100 THR Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain Q residue 139 ILE Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 149 GLN Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 18 ASP Chi-restraints excluded: chain U residue 24 GLU Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 81 GLN Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 104 ASN Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 72 VAL Chi-restraints excluded: chain W residue 77 LEU Chi-restraints excluded: chain W residue 93 SER Chi-restraints excluded: chain W residue 96 CYS Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain W residue 196 ASP Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 90 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 14 VAL Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 88 ASP Chi-restraints excluded: chain a residue 124 ILE Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain a residue 146 GLU Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 178 VAL Chi-restraints excluded: chain b residue 220 ASP Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 240 ILE Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 263 THR Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 362 HIS Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 430 ASP Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 11 ASN Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 18 ILE 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 77 LEU Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 14 THR Chi-restraints excluded: chain e residue 23 ASP Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 63 THR Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 17 GLN Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 36 LEU Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 2 THR Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 56 ARG Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 90 MET Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 71 SER Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain m residue 22 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 122 ASP Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 136 SER Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 205 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 293 SER Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 325 ASN Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 81 SER Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain p residue 90 VAL Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 84 GLU Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain u residue 138 GLU Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 121 ASN Chi-restraints excluded: chain v residue 153 VAL Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 231 ASP Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 107 LYS Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 40 ASP Chi-restraints excluded: chain x residue 41 THR Chi-restraints excluded: chain x residue 49 LEU Chi-restraints excluded: chain x residue 55 ILE Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 71 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 134 ARG Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 156 SER Chi-restraints excluded: chain x residue 170 ILE Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 240 ILE Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 331 ASP Chi-restraints excluded: chain x residue 348 THR Chi-restraints excluded: chain x residue 371 GLU Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 395 ILE Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 437 ILE Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 462 CYS Chi-restraints excluded: chain x residue 475 THR Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 481 ASP Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 77 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 87 SER Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 994 optimal weight: 10.0000 chunk 756 optimal weight: 1.9990 chunk 522 optimal weight: 4.9990 chunk 111 optimal weight: 7.9990 chunk 480 optimal weight: 40.0000 chunk 675 optimal weight: 10.0000 chunk 1009 optimal weight: 20.0000 chunk 1069 optimal weight: 7.9990 chunk 527 optimal weight: 6.9990 chunk 957 optimal weight: 6.9990 chunk 288 optimal weight: 30.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 77 GLN H 49 ASN H 157 ASN ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 62 GLN S 138 GLN U 25 ASN V 81 GLN ** V 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 346 ASN d 57 GLN i 12 ASN m 260 ASN r 70 GLN v 187 GLN ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8150 moved from start: 0.0895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 142693 Z= 0.321 Angle : 0.703 16.510 208488 Z= 0.360 Chirality : 0.043 0.375 25939 Planarity : 0.005 0.089 14367 Dihedral : 23.606 179.621 59304 Min Nonbonded Distance : 1.791 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.24 % Allowed : 8.94 % Favored : 90.82 % Rotamer: Outliers : 8.35 % Allowed : 25.32 % Favored : 66.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.17 % 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: -2.50 (0.09), residues: 7910 helix: -0.45 (0.10), residues: 2644 sheet: -1.30 (0.14), residues: 1248 loop : -2.70 (0.08), residues: 4018 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP x 194 HIS 0.007 0.001 HIS A 50 PHE 0.020 0.002 PHE F 229 TYR 0.025 0.002 TYR D 172 ARG 0.007 0.001 ARG p 49 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1473 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 572 poor density : 901 time to evaluate : 7.180 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 21 ARG cc_start: 0.6080 (OUTLIER) cc_final: 0.5165 (ttt180) REVERT: B 145 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.7332 (mp0) REVERT: C 90 PHE cc_start: 0.7216 (OUTLIER) cc_final: 0.6894 (m-80) REVERT: C 182 LEU cc_start: 0.8338 (OUTLIER) cc_final: 0.7961 (pp) REVERT: D 95 TRP cc_start: 0.7983 (OUTLIER) cc_final: 0.5374 (m100) REVERT: E 97 ASN cc_start: 0.7190 (t0) cc_final: 0.6962 (t0) REVERT: F 64 GLN cc_start: 0.7646 (tp40) cc_final: 0.7395 (mm-40) REVERT: F 158 LYS cc_start: 0.7937 (OUTLIER) cc_final: 0.7550 (mptt) REVERT: F 243 MET cc_start: 0.8961 (mtp) cc_final: 0.8730 (mtm) REVERT: G 222 PHE cc_start: 0.2912 (OUTLIER) cc_final: 0.2370 (t80) REVERT: H 14 GLU cc_start: 0.7956 (tm-30) cc_final: 0.7389 (tm-30) REVERT: H 63 LYS cc_start: 0.8566 (mmtp) cc_final: 0.8149 (mmtt) REVERT: H 141 LYS cc_start: 0.7007 (ptmt) cc_final: 0.6410 (tttm) REVERT: J 60 ARG cc_start: 0.4039 (OUTLIER) cc_final: 0.3577 (tmt170) REVERT: J 77 GLU cc_start: 0.5694 (OUTLIER) cc_final: 0.5032 (pp20) REVERT: L 13 HIS cc_start: 0.5875 (OUTLIER) cc_final: 0.5390 (p-80) REVERT: L 68 LYS cc_start: 0.8219 (mtpt) cc_final: 0.7938 (mtpt) REVERT: L 170 LEU cc_start: 0.8788 (mt) cc_final: 0.8499 (mt) REVERT: M 22 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8618 (tt) REVERT: N 197 LEU cc_start: 0.7756 (tp) cc_final: 0.7468 (tp) REVERT: O 41 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8692 (mt) REVERT: O 60 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.7927 (mttt) REVERT: P 117 ILE cc_start: 0.9522 (OUTLIER) cc_final: 0.9303 (tt) REVERT: R 148 ASP cc_start: 0.6661 (t0) cc_final: 0.6079 (t0) REVERT: T 45 ASN cc_start: 0.7185 (OUTLIER) cc_final: 0.6692 (p0) REVERT: T 75 ILE cc_start: 0.8520 (OUTLIER) cc_final: 0.8252 (pt) REVERT: T 83 ARG cc_start: 0.5062 (OUTLIER) cc_final: 0.4079 (mpp-170) REVERT: T 149 GLN cc_start: 0.7999 (OUTLIER) cc_final: 0.7711 (pm20) REVERT: U 88 GLN cc_start: 0.7850 (OUTLIER) cc_final: 0.7406 (mp10) REVERT: V 96 GLU cc_start: 0.7183 (tt0) cc_final: 0.6956 (tt0) REVERT: V 104 ASN cc_start: 0.8843 (OUTLIER) cc_final: 0.8281 (p0) REVERT: V 121 GLU cc_start: 0.7841 (mp0) cc_final: 0.7255 (mp0) REVERT: Z 15 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.7689 (mtt-85) REVERT: Z 22 LYS cc_start: 0.8334 (OUTLIER) cc_final: 0.7681 (mttt) REVERT: Z 77 TYR cc_start: 0.7952 (m-10) cc_final: 0.7657 (m-80) REVERT: Z 80 LEU cc_start: 0.8884 (mt) cc_final: 0.8639 (mt) REVERT: a 96 LYS cc_start: 0.7675 (mtpp) cc_final: 0.7356 (ttpp) REVERT: b 47 MET cc_start: 0.8896 (mtt) cc_final: 0.8550 (mtp) REVERT: b 212 LYS cc_start: 0.8331 (OUTLIER) cc_final: 0.7944 (ttpp) REVERT: b 323 GLN cc_start: 0.4943 (OUTLIER) cc_final: 0.4292 (mp10) REVERT: b 430 ASP cc_start: 0.8690 (OUTLIER) cc_final: 0.8012 (t0) REVERT: b 497 ARG cc_start: 0.7204 (ttp-110) cc_final: 0.6934 (ttm110) REVERT: c 16 LEU cc_start: 0.7105 (OUTLIER) cc_final: 0.6777 (mm) REVERT: c 41 LEU cc_start: 0.8828 (OUTLIER) cc_final: 0.8489 (tp) REVERT: i 90 MET cc_start: 0.7259 (OUTLIER) cc_final: 0.6574 (mmt) REVERT: m 22 LEU cc_start: 0.7460 (OUTLIER) cc_final: 0.7199 (mt) REVERT: m 246 MET cc_start: 0.8746 (mtp) cc_final: 0.8278 (mtp) REVERT: m 247 LYS cc_start: 0.8259 (tmmt) cc_final: 0.7944 (tmtt) REVERT: m 325 ASN cc_start: 0.9170 (OUTLIER) cc_final: 0.8755 (t0) REVERT: r 55 TYR cc_start: 0.9026 (t80) cc_final: 0.8805 (t80) REVERT: r 74 LYS cc_start: 0.4749 (OUTLIER) cc_final: 0.3162 (mmmt) REVERT: r 250 ASP cc_start: 0.7445 (OUTLIER) cc_final: 0.7060 (p0) REVERT: u 112 MET cc_start: 0.8051 (mmm) cc_final: 0.7776 (mmm) REVERT: v 36 GLN cc_start: 0.6076 (tp-100) cc_final: 0.5759 (tp-100) REVERT: v 57 MET cc_start: 0.7045 (OUTLIER) cc_final: 0.6749 (ptm) REVERT: v 87 MET cc_start: 0.7745 (mtt) cc_final: 0.7042 (mtt) REVERT: v 160 LEU cc_start: 0.7848 (OUTLIER) cc_final: 0.7636 (tp) REVERT: v 290 MET cc_start: 0.8550 (mtm) cc_final: 0.8210 (mtt) REVERT: w 50 ILE cc_start: 0.5708 (OUTLIER) cc_final: 0.5466 (mm) REVERT: w 94 ASP cc_start: 0.7512 (OUTLIER) cc_final: 0.7148 (m-30) REVERT: x 40 ASP cc_start: 0.2556 (OUTLIER) cc_final: 0.1953 (m-30) REVERT: x 44 ASN cc_start: 0.5940 (OUTLIER) cc_final: 0.5524 (m-40) REVERT: x 49 LEU cc_start: 0.4588 (OUTLIER) cc_final: 0.4382 (mm) REVERT: x 151 PHE cc_start: 0.8067 (OUTLIER) cc_final: 0.7208 (m-10) REVERT: x 398 MET cc_start: 0.8014 (mtm) cc_final: 0.7678 (mtp) REVERT: x 469 LYS cc_start: 0.8519 (OUTLIER) cc_final: 0.8292 (mptt) outliers start: 572 outliers final: 447 residues processed: 1369 average time/residue: 1.1469 time to fit residues: 2759.9576 Evaluate side-chains 1364 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 488 poor density : 876 time to evaluate : 6.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 40 TYR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 92 LYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 117 ARG Chi-restraints excluded: chain B residue 145 GLU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 116 ASN Chi-restraints excluded: chain C residue 117 GLU Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 59 ASP Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 111 GLN Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 173 VAL Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 211 LEU Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 268 GLU Chi-restraints excluded: chain E residue 12 SER Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 66 SER Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 104 GLU Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 158 LYS Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 236 ILE Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 222 PHE Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 78 MET Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 GLU Chi-restraints excluded: chain H residue 134 ILE Chi-restraints excluded: chain H residue 139 ASN Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 157 ASN Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 60 ARG Chi-restraints excluded: chain J residue 62 ASN Chi-restraints excluded: chain J residue 77 GLU Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 125 MET Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 171 VAL Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 VAL 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 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain L residue 185 LYS Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 8 VAL Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 60 LYS Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 182 ILE Chi-restraints excluded: chain Q residue 21 SER Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 99 THR Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 86 GLU Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 149 GLN Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 24 GLU Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 64 THR Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 81 GLN Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 104 ASN Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 77 LEU Chi-restraints excluded: chain W residue 93 SER Chi-restraints excluded: chain W residue 96 CYS Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain W residue 196 ASP Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain X residue 112 THR Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 90 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 22 LYS Chi-restraints excluded: chain Z residue 47 GLU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 92 PHE Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 88 ASP Chi-restraints excluded: chain a residue 124 ILE Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain a residue 146 GLU Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 178 VAL Chi-restraints excluded: chain b residue 202 LYS Chi-restraints excluded: chain b residue 212 LYS Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 240 ILE Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 263 THR Chi-restraints excluded: chain b residue 323 GLN Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 326 GLU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 362 HIS Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 430 ASP Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 510 ARG Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 30 THR Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 42 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 100 SER Chi-restraints excluded: chain e residue 14 THR Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain f residue 64 ILE Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 30 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 2 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 29 LYS Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 56 ARG Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 90 MET Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain j residue 71 SER Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 56 ILE Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain m residue 22 LEU Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 136 SER Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 205 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 260 ASN Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 307 SER Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 325 ASN Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 380 GLU Chi-restraints excluded: chain m residue 383 LEU Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 81 SER Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain p residue 90 VAL Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 74 LYS Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 62 GLU Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain u residue 141 ILE Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 37 SER Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 231 ASP Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 50 ILE Chi-restraints excluded: chain w residue 62 ILE Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 80 THR Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 107 LYS Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 40 ASP Chi-restraints excluded: chain x residue 41 THR Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain x residue 49 LEU Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 71 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 118 THR Chi-restraints excluded: chain x residue 133 THR Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 156 SER Chi-restraints excluded: chain x residue 170 ILE Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 240 ILE Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 273 THR Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 331 ASP Chi-restraints excluded: chain x residue 348 THR Chi-restraints excluded: chain x residue 361 GLU Chi-restraints excluded: chain x residue 371 GLU Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 462 CYS Chi-restraints excluded: chain x residue 469 LYS Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 481 ASP Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 87 SER Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 191 SER Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 890 optimal weight: 8.9990 chunk 606 optimal weight: 6.9990 chunk 15 optimal weight: 7.9990 chunk 795 optimal weight: 20.0000 chunk 441 optimal weight: 10.0000 chunk 912 optimal weight: 10.0000 chunk 738 optimal weight: 20.0000 chunk 1 optimal weight: 5.9990 chunk 545 optimal weight: 20.0000 chunk 959 optimal weight: 10.0000 chunk 269 optimal weight: 10.0000 overall best weight: 7.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 ASN H 157 ASN ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 62 GLN S 138 GLN V 81 GLN ** V 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 346 ASN b 362 HIS d 57 GLN j 13 ASN m 260 ASN r 70 GLN v 187 GLN v 213 GLN ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8177 moved from start: 0.0952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.090 142693 Z= 0.432 Angle : 0.776 16.424 208488 Z= 0.393 Chirality : 0.046 0.396 25939 Planarity : 0.006 0.105 14367 Dihedral : 23.648 179.656 59300 Min Nonbonded Distance : 1.733 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.30 % Allowed : 10.15 % Favored : 89.54 % Rotamer: Outliers : 10.16 % Allowed : 24.18 % Favored : 65.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.17 % 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: -2.50 (0.09), residues: 7910 helix: -0.46 (0.10), residues: 2629 sheet: -1.30 (0.14), residues: 1257 loop : -2.69 (0.08), residues: 4024 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP x 194 HIS 0.009 0.002 HIS A 50 PHE 0.025 0.002 PHE F 229 TYR 0.032 0.002 TYR N 94 ARG 0.012 0.001 ARG u 105 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1571 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 696 poor density : 875 time to evaluate : 7.231 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 21 ARG cc_start: 0.6212 (OUTLIER) cc_final: 0.5078 (ttt180) REVERT: A 32 LEU cc_start: 0.5284 (OUTLIER) cc_final: 0.4378 (tp) REVERT: B 145 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7383 (mp0) REVERT: C 90 PHE cc_start: 0.7372 (OUTLIER) cc_final: 0.7033 (m-80) REVERT: C 182 LEU cc_start: 0.8486 (OUTLIER) cc_final: 0.8102 (pp) REVERT: C 193 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.7751 (mtmp) REVERT: D 95 TRP cc_start: 0.8049 (OUTLIER) cc_final: 0.5547 (m100) REVERT: D 199 ILE cc_start: 0.7877 (OUTLIER) cc_final: 0.7472 (mm) REVERT: D 276 LYS cc_start: 0.6348 (OUTLIER) cc_final: 0.5774 (tmtt) REVERT: E 97 ASN cc_start: 0.7060 (t0) cc_final: 0.6757 (t0) REVERT: F 64 GLN cc_start: 0.7667 (tp40) cc_final: 0.7415 (mm-40) REVERT: F 158 LYS cc_start: 0.7857 (OUTLIER) cc_final: 0.7553 (mptt) REVERT: F 243 MET cc_start: 0.8977 (mtp) cc_final: 0.8731 (mtm) REVERT: G 222 PHE cc_start: 0.2663 (OUTLIER) cc_final: 0.2076 (t80) REVERT: H 14 GLU cc_start: 0.7895 (tm-30) cc_final: 0.7364 (tm-30) REVERT: H 63 LYS cc_start: 0.8560 (mmtp) cc_final: 0.8155 (mmtt) REVERT: J 60 ARG cc_start: 0.4135 (OUTLIER) cc_final: 0.3637 (tmt170) REVERT: J 77 GLU cc_start: 0.5774 (OUTLIER) cc_final: 0.5179 (pp20) REVERT: J 112 LEU cc_start: 0.2285 (OUTLIER) cc_final: 0.1857 (pt) REVERT: L 13 HIS cc_start: 0.5891 (OUTLIER) cc_final: 0.5333 (p-80) REVERT: L 21 ARG cc_start: 0.7935 (ttp-170) cc_final: 0.7683 (ttp-170) REVERT: L 68 LYS cc_start: 0.8198 (mtpt) cc_final: 0.7900 (mtpt) REVERT: L 103 ASN cc_start: 0.7328 (OUTLIER) cc_final: 0.7108 (m110) REVERT: L 170 LEU cc_start: 0.8786 (mt) cc_final: 0.8494 (mt) REVERT: M 22 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8632 (tt) REVERT: O 41 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8755 (mt) REVERT: O 60 LYS cc_start: 0.8430 (OUTLIER) cc_final: 0.7948 (mttt) REVERT: P 3 ARG cc_start: 0.8985 (OUTLIER) cc_final: 0.7899 (mtp-110) REVERT: P 27 LYS cc_start: 0.9427 (OUTLIER) cc_final: 0.9137 (mttt) REVERT: P 31 GLU cc_start: 0.8712 (OUTLIER) cc_final: 0.8089 (mm-30) REVERT: P 117 ILE cc_start: 0.9539 (OUTLIER) cc_final: 0.9322 (tt) REVERT: R 148 ASP cc_start: 0.6678 (t0) cc_final: 0.6078 (t0) REVERT: T 45 ASN cc_start: 0.7185 (OUTLIER) cc_final: 0.6690 (p0) REVERT: T 75 ILE cc_start: 0.8547 (OUTLIER) cc_final: 0.8257 (pt) REVERT: T 83 ARG cc_start: 0.5027 (OUTLIER) cc_final: 0.4039 (mpp-170) REVERT: T 149 GLN cc_start: 0.8015 (OUTLIER) cc_final: 0.7722 (pm20) REVERT: U 88 GLN cc_start: 0.7881 (OUTLIER) cc_final: 0.7437 (mp10) REVERT: V 96 GLU cc_start: 0.7218 (tt0) cc_final: 0.6990 (tt0) REVERT: V 104 ASN cc_start: 0.8855 (OUTLIER) cc_final: 0.8337 (p0) REVERT: V 121 GLU cc_start: 0.7868 (mp0) cc_final: 0.7257 (mp0) REVERT: W 49 ARG cc_start: 0.5433 (mmt180) cc_final: 0.5107 (mmt-90) REVERT: W 220 TYR cc_start: 0.6033 (OUTLIER) cc_final: 0.5066 (t80) REVERT: Z 15 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.7759 (mtt-85) REVERT: Z 22 LYS cc_start: 0.8346 (OUTLIER) cc_final: 0.7706 (mttt) REVERT: Z 77 TYR cc_start: 0.7950 (m-10) cc_final: 0.7726 (m-80) REVERT: Z 80 LEU cc_start: 0.8895 (mt) cc_final: 0.8663 (mt) REVERT: a 96 LYS cc_start: 0.7621 (mtpp) cc_final: 0.7361 (ttpp) REVERT: b 3 LEU cc_start: 0.8230 (OUTLIER) cc_final: 0.7852 (mp) REVERT: b 47 MET cc_start: 0.8886 (mtt) cc_final: 0.8639 (mtp) REVERT: b 212 LYS cc_start: 0.8350 (OUTLIER) cc_final: 0.7940 (ttpp) REVERT: b 323 GLN cc_start: 0.5032 (OUTLIER) cc_final: 0.4362 (mp10) REVERT: b 430 ASP cc_start: 0.8719 (OUTLIER) cc_final: 0.8065 (t0) REVERT: b 497 ARG cc_start: 0.7223 (ttp-110) cc_final: 0.6952 (ttm110) REVERT: b 499 ARG cc_start: 0.6487 (OUTLIER) cc_final: 0.6171 (ttt90) REVERT: b 506 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7256 (tp30) REVERT: c 16 LEU cc_start: 0.7153 (OUTLIER) cc_final: 0.6819 (mm) REVERT: c 41 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8550 (tp) REVERT: i 58 ILE cc_start: 0.8118 (OUTLIER) cc_final: 0.7234 (pt) REVERT: i 75 LYS cc_start: 0.8057 (OUTLIER) cc_final: 0.7850 (tptp) REVERT: i 90 MET cc_start: 0.7270 (OUTLIER) cc_final: 0.6555 (mmt) REVERT: m 246 MET cc_start: 0.8755 (mtp) cc_final: 0.8305 (mtp) REVERT: m 247 LYS cc_start: 0.8283 (tmmt) cc_final: 0.7869 (tttp) REVERT: m 304 ARG cc_start: 0.8031 (OUTLIER) cc_final: 0.7594 (mmt180) REVERT: m 325 ASN cc_start: 0.9222 (OUTLIER) cc_final: 0.8804 (t0) REVERT: r 74 LYS cc_start: 0.4941 (OUTLIER) cc_final: 0.3291 (mmmt) REVERT: r 250 ASP cc_start: 0.7460 (OUTLIER) cc_final: 0.7105 (p0) REVERT: u 57 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.8269 (mttt) REVERT: u 113 ARG cc_start: 0.7120 (OUTLIER) cc_final: 0.6735 (ptp-110) REVERT: u 132 GLU cc_start: 0.6496 (OUTLIER) cc_final: 0.6228 (pm20) REVERT: u 138 GLU cc_start: 0.6203 (OUTLIER) cc_final: 0.5694 (tp30) REVERT: v 36 GLN cc_start: 0.6125 (tp-100) cc_final: 0.5793 (tp-100) REVERT: v 57 MET cc_start: 0.7151 (OUTLIER) cc_final: 0.6755 (ptm) REVERT: v 87 MET cc_start: 0.7758 (mtt) cc_final: 0.7159 (mtt) REVERT: v 160 LEU cc_start: 0.7893 (OUTLIER) cc_final: 0.7678 (tp) REVERT: v 290 MET cc_start: 0.8562 (mtm) cc_final: 0.8233 (mtt) REVERT: w 94 ASP cc_start: 0.7544 (OUTLIER) cc_final: 0.7175 (m-30) REVERT: w 152 LYS cc_start: 0.7377 (OUTLIER) cc_final: 0.7095 (mtmm) REVERT: x 40 ASP cc_start: 0.2592 (OUTLIER) cc_final: 0.2048 (m-30) REVERT: x 44 ASN cc_start: 0.5894 (OUTLIER) cc_final: 0.5451 (m-40) REVERT: x 186 TYR cc_start: 0.6961 (OUTLIER) cc_final: 0.6468 (p90) REVERT: x 398 MET cc_start: 0.8127 (mtm) cc_final: 0.7771 (mtp) outliers start: 696 outliers final: 556 residues processed: 1462 average time/residue: 1.1690 time to fit residues: 3016.4324 Evaluate side-chains 1478 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 614 poor density : 864 time to evaluate : 7.073 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 37 ARG Chi-restraints excluded: chain A residue 40 TYR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 92 LYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 117 ARG Chi-restraints excluded: chain B residue 145 GLU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 18 ASN Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 116 ASN Chi-restraints excluded: chain C residue 117 GLU Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 193 LYS Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 339 LEU Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 59 ASP Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 111 GLN Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 173 VAL Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 211 LEU Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 232 ASP Chi-restraints excluded: chain D residue 268 GLU Chi-restraints excluded: chain D residue 276 LYS Chi-restraints excluded: chain E residue 12 SER Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 66 SER Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 100 LYS Chi-restraints excluded: chain E residue 104 GLU Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 123 THR Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 158 LYS Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 236 ILE Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 90 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 202 GLU Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 222 PHE Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 78 MET Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 GLU Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 134 ILE Chi-restraints excluded: chain H residue 139 ASN Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 157 ASN Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 182 SER Chi-restraints excluded: chain H residue 187 ILE Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 19 LEU Chi-restraints excluded: chain J residue 60 ARG Chi-restraints excluded: chain J residue 62 ASN Chi-restraints excluded: chain J residue 77 GLU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 125 MET Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 VAL 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 63 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 108 ILE Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 140 SER Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain L residue 185 LYS Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 176 LYS Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 8 VAL Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 60 LYS Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain O residue 184 THR Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 27 LYS Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 31 GLU Chi-restraints excluded: chain P residue 32 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 165 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 182 ILE Chi-restraints excluded: chain Q residue 21 SER Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 99 THR Chi-restraints excluded: chain Q residue 100 THR Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain Q residue 139 ILE Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 71 SER Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 86 GLU Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 149 GLN Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 64 THR Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 81 GLN Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 104 ASN Chi-restraints excluded: chain V residue 135 VAL Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 26 ILE Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 50 THR Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 72 VAL Chi-restraints excluded: chain W residue 77 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 93 SER Chi-restraints excluded: chain W residue 96 CYS Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 108 ASP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain W residue 196 ASP Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 88 MET Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain X residue 112 THR Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 90 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 22 LYS Chi-restraints excluded: chain Z residue 47 GLU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 92 PHE Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 88 ASP Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 124 ILE Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain a residue 146 GLU Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 25 THR Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 104 LEU Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 178 VAL Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 190 SER Chi-restraints excluded: chain b residue 202 LYS Chi-restraints excluded: chain b residue 212 LYS Chi-restraints excluded: chain b residue 220 ASP Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 240 ILE Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 263 THR Chi-restraints excluded: chain b residue 323 GLN Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 344 ILE Chi-restraints excluded: chain b residue 362 HIS Chi-restraints excluded: chain b residue 391 GLU Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 430 ASP Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 499 ARG Chi-restraints excluded: chain b residue 506 GLU Chi-restraints excluded: chain b residue 510 ARG Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 18 ILE 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 61 MET Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 100 SER Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 14 THR Chi-restraints excluded: chain e residue 23 ASP Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 17 GLN Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 62 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 30 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 19 SER Chi-restraints excluded: chain h residue 36 LEU Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 2 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 29 LYS Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 56 ARG Chi-restraints excluded: chain i residue 58 ILE Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 75 LYS Chi-restraints excluded: chain i residue 90 MET Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 71 SER Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 14 LEU Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 56 ILE Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 122 ASP Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 136 SER Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 205 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 280 GLU Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 293 SER Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 307 SER Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 318 VAL Chi-restraints excluded: chain m residue 325 ASN Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 380 GLU Chi-restraints excluded: chain m residue 383 LEU Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain m residue 461 LYS Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 81 SER Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain p residue 90 VAL Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 46 LYS Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 74 LYS Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 202 LYS Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 57 LYS Chi-restraints excluded: chain u residue 62 GLU Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 84 GLU Chi-restraints excluded: chain u residue 113 ARG Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain u residue 132 GLU Chi-restraints excluded: chain u residue 138 GLU Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain u residue 141 ILE Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 37 SER Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 114 ILE Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 122 PHE Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 153 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 246 THR Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain w residue 11 VAL Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 73 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 80 THR Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 107 LYS Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 152 LYS Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 40 ASP Chi-restraints excluded: chain x residue 41 THR Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain x residue 55 ILE Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 71 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 107 LYS Chi-restraints excluded: chain x residue 118 THR Chi-restraints excluded: chain x residue 156 SER Chi-restraints excluded: chain x residue 170 ILE Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 208 ASN Chi-restraints excluded: chain x residue 240 ILE Chi-restraints excluded: chain x residue 265 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 273 THR Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 331 ASP Chi-restraints excluded: chain x residue 348 THR Chi-restraints excluded: chain x residue 361 GLU Chi-restraints excluded: chain x residue 371 GLU Chi-restraints excluded: chain x residue 374 MET Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 395 ILE Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 437 ILE Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 462 CYS Chi-restraints excluded: chain x residue 463 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 481 ASP Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 77 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 87 SER Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain y residue 141 THR Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 191 SER Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 44 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 359 optimal weight: 2.9990 chunk 962 optimal weight: 7.9990 chunk 211 optimal weight: 7.9990 chunk 627 optimal weight: 0.8980 chunk 263 optimal weight: 1.9990 chunk 1070 optimal weight: 7.9990 chunk 888 optimal weight: 10.0000 chunk 495 optimal weight: 4.9990 chunk 88 optimal weight: 30.0000 chunk 353 optimal weight: 2.9990 chunk 561 optimal weight: 4.9990 overall best weight: 2.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 5 GLN H 49 ASN H 157 ASN ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 62 GLN ** N 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 81 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 346 ASN ** d 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 70 GLN v 187 GLN w 57 ASN ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 151 ASN ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8098 moved from start: 0.1259 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 142693 Z= 0.190 Angle : 0.620 15.814 208488 Z= 0.321 Chirality : 0.039 0.327 25939 Planarity : 0.005 0.077 14367 Dihedral : 23.467 179.391 59296 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.07 % Favored : 91.74 % Rotamer: Outliers : 7.34 % Allowed : 26.84 % Favored : 65.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.17 % 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: -2.09 (0.09), residues: 7910 helix: -0.08 (0.10), residues: 2662 sheet: -1.05 (0.14), residues: 1268 loop : -2.49 (0.09), residues: 3980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP x 194 HIS 0.006 0.001 HIS A 50 PHE 0.020 0.001 PHE B 67 TYR 0.025 0.001 TYR N 94 ARG 0.006 0.000 ARG B 146 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1440 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 503 poor density : 937 time to evaluate : 7.156 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: A 21 ARG cc_start: 0.5883 (OUTLIER) cc_final: 0.5533 (ttp-170) REVERT: B 145 GLU cc_start: 0.7937 (OUTLIER) cc_final: 0.7356 (mp0) REVERT: C 90 PHE cc_start: 0.7056 (OUTLIER) cc_final: 0.6702 (m-80) REVERT: C 156 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.8447 (mt) REVERT: D 95 TRP cc_start: 0.7968 (OUTLIER) cc_final: 0.5573 (m100) REVERT: D 276 LYS cc_start: 0.6477 (OUTLIER) cc_final: 0.5798 (tmtt) REVERT: E 97 ASN cc_start: 0.7135 (t0) cc_final: 0.6907 (t0) REVERT: F 64 GLN cc_start: 0.7623 (tp40) cc_final: 0.7390 (mm-40) REVERT: G 222 PHE cc_start: 0.2930 (OUTLIER) cc_final: 0.2377 (t80) REVERT: H 18 VAL cc_start: 0.9145 (OUTLIER) cc_final: 0.8892 (p) REVERT: H 63 LYS cc_start: 0.8518 (mmtp) cc_final: 0.8132 (mmtt) REVERT: J 77 GLU cc_start: 0.5767 (OUTLIER) cc_final: 0.4908 (pp20) REVERT: J 112 LEU cc_start: 0.2192 (OUTLIER) cc_final: 0.1783 (pt) REVERT: L 13 HIS cc_start: 0.6033 (OUTLIER) cc_final: 0.5382 (p-80) REVERT: L 68 LYS cc_start: 0.8166 (mtpt) cc_final: 0.7890 (mtpt) REVERT: L 103 ASN cc_start: 0.7395 (OUTLIER) cc_final: 0.7141 (m110) REVERT: L 116 LEU cc_start: 0.8725 (OUTLIER) cc_final: 0.8514 (tp) REVERT: L 170 LEU cc_start: 0.8816 (mt) cc_final: 0.8514 (mt) REVERT: M 22 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8658 (tt) REVERT: M 121 MET cc_start: 0.8237 (ttp) cc_final: 0.7939 (ttp) REVERT: N 197 LEU cc_start: 0.7700 (tp) cc_final: 0.7426 (tp) REVERT: O 41 LEU cc_start: 0.8853 (OUTLIER) cc_final: 0.8583 (mp) REVERT: O 60 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7899 (mttt) REVERT: P 3 ARG cc_start: 0.8800 (OUTLIER) cc_final: 0.7627 (mtp-110) REVERT: P 117 ILE cc_start: 0.9487 (OUTLIER) cc_final: 0.9279 (tt) REVERT: P 138 LYS cc_start: 0.8417 (pttp) cc_final: 0.8197 (pttp) REVERT: P 157 VAL cc_start: 0.5817 (OUTLIER) cc_final: 0.5582 (m) REVERT: Q 136 ASN cc_start: 0.8178 (t0) cc_final: 0.7917 (t0) REVERT: R 148 ASP cc_start: 0.6636 (t0) cc_final: 0.6041 (t0) REVERT: T 45 ASN cc_start: 0.7266 (OUTLIER) cc_final: 0.6657 (p0) REVERT: T 75 ILE cc_start: 0.8538 (OUTLIER) cc_final: 0.8249 (pt) REVERT: T 83 ARG cc_start: 0.4960 (OUTLIER) cc_final: 0.4506 (mpp-170) REVERT: T 149 GLN cc_start: 0.7886 (OUTLIER) cc_final: 0.7618 (pm20) REVERT: U 88 GLN cc_start: 0.7778 (OUTLIER) cc_final: 0.7407 (mp10) REVERT: V 96 GLU cc_start: 0.7142 (tt0) cc_final: 0.6928 (tt0) REVERT: V 104 ASN cc_start: 0.8701 (OUTLIER) cc_final: 0.7894 (p0) REVERT: W 208 ILE cc_start: 0.4966 (OUTLIER) cc_final: 0.4436 (tp) REVERT: W 220 TYR cc_start: 0.5667 (OUTLIER) cc_final: 0.4904 (t80) REVERT: Z 15 ARG cc_start: 0.8348 (OUTLIER) cc_final: 0.7614 (mtt-85) REVERT: Z 22 LYS cc_start: 0.8280 (OUTLIER) cc_final: 0.7614 (mttt) REVERT: Z 77 TYR cc_start: 0.7975 (m-10) cc_final: 0.7671 (m-80) REVERT: Z 80 LEU cc_start: 0.8891 (mt) cc_final: 0.8634 (mt) REVERT: a 96 LYS cc_start: 0.7685 (mtpp) cc_final: 0.7409 (ttpp) REVERT: b 47 MET cc_start: 0.8785 (mtt) cc_final: 0.8457 (mtp) REVERT: b 212 LYS cc_start: 0.8266 (OUTLIER) cc_final: 0.7916 (ttpp) REVERT: b 430 ASP cc_start: 0.8528 (OUTLIER) cc_final: 0.7939 (t0) REVERT: b 497 ARG cc_start: 0.7251 (ttp-110) cc_final: 0.6955 (ttm110) REVERT: b 506 GLU cc_start: 0.7517 (OUTLIER) cc_final: 0.7271 (tp30) REVERT: c 16 LEU cc_start: 0.7066 (OUTLIER) cc_final: 0.6768 (mm) REVERT: c 41 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8465 (tp) REVERT: i 90 MET cc_start: 0.7213 (OUTLIER) cc_final: 0.6415 (mmt) REVERT: k 28 ASN cc_start: 0.8319 (m-40) cc_final: 0.7972 (m-40) REVERT: m 246 MET cc_start: 0.8637 (mtp) cc_final: 0.8191 (mtp) REVERT: r 250 ASP cc_start: 0.7463 (OUTLIER) cc_final: 0.7017 (p0) REVERT: u 62 GLU cc_start: 0.6597 (OUTLIER) cc_final: 0.5993 (pp20) REVERT: u 73 GLN cc_start: 0.7962 (OUTLIER) cc_final: 0.7510 (mp10) REVERT: v 36 GLN cc_start: 0.5893 (tp-100) cc_final: 0.5607 (tp-100) REVERT: v 76 GLU cc_start: 0.5786 (OUTLIER) cc_final: 0.5400 (mt-10) REVERT: v 87 MET cc_start: 0.7844 (mtt) cc_final: 0.7185 (mtt) REVERT: v 290 MET cc_start: 0.8538 (mtm) cc_final: 0.8178 (mtt) REVERT: w 94 ASP cc_start: 0.7384 (OUTLIER) cc_final: 0.7075 (m-30) REVERT: x 40 ASP cc_start: 0.2501 (OUTLIER) cc_final: 0.2027 (m-30) REVERT: x 44 ASN cc_start: 0.5749 (OUTLIER) cc_final: 0.5344 (m-40) REVERT: x 151 PHE cc_start: 0.8025 (OUTLIER) cc_final: 0.7235 (m-10) REVERT: x 398 MET cc_start: 0.7892 (mtm) cc_final: 0.7630 (mtp) REVERT: x 469 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.8176 (mptt) outliers start: 503 outliers final: 381 residues processed: 1338 average time/residue: 1.2705 time to fit residues: 3009.4465 Evaluate side-chains 1322 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 425 poor density : 897 time to evaluate : 7.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 117 ARG Chi-restraints excluded: chain B residue 145 GLU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 116 ASN Chi-restraints excluded: chain C residue 117 GLU Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain D residue 59 ASP Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 111 GLN Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 173 VAL Chi-restraints excluded: chain D residue 211 LEU Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 232 ASP Chi-restraints excluded: chain D residue 276 LYS Chi-restraints excluded: chain E residue 12 SER Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 100 LYS Chi-restraints excluded: chain E residue 104 GLU Chi-restraints excluded: chain E residue 143 LYS Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 236 ILE Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 222 PHE Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 GLU Chi-restraints excluded: chain H residue 134 ILE Chi-restraints excluded: chain H residue 139 ASN Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 157 ASN Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 182 SER Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 14 ILE Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 60 ARG Chi-restraints excluded: chain J residue 77 GLU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 125 MET Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 116 LEU Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain L residue 185 LYS Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 181 ASN Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 8 VAL Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 60 LYS Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 182 ILE Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 99 THR Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 71 SER Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 86 GLU Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 149 GLN Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 104 ASN Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 77 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 93 SER Chi-restraints excluded: chain W residue 96 CYS Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain X residue 112 THR Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 90 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 22 LYS Chi-restraints excluded: chain Z residue 47 GLU Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 92 PHE Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 88 ASP Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain a residue 146 GLU Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 212 LYS Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 405 GLU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 430 ASP Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 506 GLU Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 61 MET Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 24 SER Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain e residue 14 THR Chi-restraints excluded: chain e residue 23 ASP Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain g residue 3 GLN Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 19 SER Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 29 LYS Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 56 ARG Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 90 MET Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 205 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 307 SER Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 317 SER Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 383 LEU Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain p residue 81 SER Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 90 VAL Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 62 GLU Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 73 GLN Chi-restraints excluded: chain u residue 84 GLU Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 76 GLU Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 62 ILE Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain w residue 121 LYS Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 133 ILE Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 40 ASP Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 118 THR Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 156 SER Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 208 ASN Chi-restraints excluded: chain x residue 221 LEU Chi-restraints excluded: chain x residue 240 ILE Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 292 LEU Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 331 ASP Chi-restraints excluded: chain x residue 361 GLU Chi-restraints excluded: chain x residue 371 GLU Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 461 SER Chi-restraints excluded: chain x residue 469 LYS Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 481 ASP Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 87 SER Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 1031 optimal weight: 10.0000 chunk 120 optimal weight: 8.9990 chunk 609 optimal weight: 6.9990 chunk 781 optimal weight: 9.9990 chunk 605 optimal weight: 0.9980 chunk 900 optimal weight: 10.0000 chunk 597 optimal weight: 5.9990 chunk 1066 optimal weight: 20.0000 chunk 667 optimal weight: 20.0000 chunk 649 optimal weight: 2.9990 chunk 492 optimal weight: 20.0000 overall best weight: 5.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 ASN H 157 ASN ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 62 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 346 ASN ** d 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 52 GLN j 76 ASN v 187 GLN ** w 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8135 moved from start: 0.1208 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 142693 Z= 0.294 Angle : 0.671 15.316 208488 Z= 0.343 Chirality : 0.041 0.347 25939 Planarity : 0.005 0.081 14367 Dihedral : 23.457 179.797 59275 Min Nonbonded Distance : 1.776 Molprobity Statistics. All-atom Clashscore : 8.05 Ramachandran Plot: Outliers : 0.20 % Allowed : 9.18 % Favored : 90.62 % Rotamer: Outliers : 8.10 % Allowed : 26.52 % Favored : 65.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.06 (0.09), residues: 7910 helix: -0.05 (0.10), residues: 2653 sheet: -1.03 (0.14), residues: 1244 loop : -2.48 (0.09), residues: 4013 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.002 TRP x 194 HIS 0.007 0.001 HIS A 50 PHE 0.035 0.002 PHE i 80 TYR 0.023 0.002 TYR C 194 ARG 0.008 0.000 ARG p 49 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1448 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 555 poor density : 893 time to evaluate : 6.930 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 21 ARG cc_start: 0.5993 (OUTLIER) cc_final: 0.5134 (ttt180) REVERT: A 86 GLN cc_start: 0.7969 (tt0) cc_final: 0.7668 (tt0) REVERT: B 145 GLU cc_start: 0.7976 (OUTLIER) cc_final: 0.7386 (mp0) REVERT: B 338 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8834 (mp) REVERT: C 90 PHE cc_start: 0.7226 (OUTLIER) cc_final: 0.6829 (m-80) REVERT: C 156 LEU cc_start: 0.8732 (OUTLIER) cc_final: 0.8449 (mt) REVERT: C 182 LEU cc_start: 0.8264 (OUTLIER) cc_final: 0.7860 (pp) REVERT: D 95 TRP cc_start: 0.8011 (OUTLIER) cc_final: 0.5801 (m100) REVERT: D 276 LYS cc_start: 0.6482 (OUTLIER) cc_final: 0.5834 (tmtt) REVERT: E 97 ASN cc_start: 0.7141 (t0) cc_final: 0.6900 (t0) REVERT: F 64 GLN cc_start: 0.7662 (tp40) cc_final: 0.7433 (mm-40) REVERT: G 222 PHE cc_start: 0.2284 (OUTLIER) cc_final: 0.1723 (t80) REVERT: H 18 VAL cc_start: 0.9133 (OUTLIER) cc_final: 0.8857 (p) REVERT: H 63 LYS cc_start: 0.8525 (mmtp) cc_final: 0.8148 (mmtt) REVERT: J 40 LEU cc_start: 0.6911 (OUTLIER) cc_final: 0.5919 (tp) REVERT: J 60 ARG cc_start: 0.4043 (OUTLIER) cc_final: 0.3606 (tmt170) REVERT: J 77 GLU cc_start: 0.5833 (OUTLIER) cc_final: 0.5065 (pp20) REVERT: J 112 LEU cc_start: 0.2274 (OUTLIER) cc_final: 0.1715 (pt) REVERT: L 13 HIS cc_start: 0.5831 (OUTLIER) cc_final: 0.5083 (p-80) REVERT: L 68 LYS cc_start: 0.8207 (mtpt) cc_final: 0.7950 (mtpt) REVERT: L 103 ASN cc_start: 0.7301 (OUTLIER) cc_final: 0.7095 (m110) REVERT: L 170 LEU cc_start: 0.8809 (mt) cc_final: 0.8499 (mt) REVERT: M 22 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8725 (tt) REVERT: M 121 MET cc_start: 0.8258 (ttp) cc_final: 0.7954 (ttp) REVERT: N 197 LEU cc_start: 0.7732 (tp) cc_final: 0.7430 (tp) REVERT: O 41 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8676 (mt) REVERT: O 60 LYS cc_start: 0.8403 (OUTLIER) cc_final: 0.7933 (mttt) REVERT: P 3 ARG cc_start: 0.8933 (OUTLIER) cc_final: 0.7830 (mtp-110) REVERT: P 117 ILE cc_start: 0.9520 (OUTLIER) cc_final: 0.9291 (tt) REVERT: P 138 LYS cc_start: 0.8458 (pttp) cc_final: 0.8231 (pttp) REVERT: R 148 ASP cc_start: 0.6654 (t0) cc_final: 0.6056 (t0) REVERT: T 45 ASN cc_start: 0.7181 (OUTLIER) cc_final: 0.6695 (p0) REVERT: T 75 ILE cc_start: 0.8598 (OUTLIER) cc_final: 0.8268 (pt) REVERT: T 83 ARG cc_start: 0.4942 (OUTLIER) cc_final: 0.4017 (mpp-170) REVERT: T 107 GLU cc_start: 0.6817 (OUTLIER) cc_final: 0.6541 (tt0) REVERT: T 149 GLN cc_start: 0.7889 (OUTLIER) cc_final: 0.7635 (pm20) REVERT: U 88 GLN cc_start: 0.7784 (OUTLIER) cc_final: 0.7373 (mp10) REVERT: V 96 GLU cc_start: 0.7167 (tt0) cc_final: 0.6942 (tt0) REVERT: V 104 ASN cc_start: 0.8696 (OUTLIER) cc_final: 0.7901 (p0) REVERT: V 121 GLU cc_start: 0.7839 (mp0) cc_final: 0.7439 (mp0) REVERT: W 208 ILE cc_start: 0.5012 (OUTLIER) cc_final: 0.4468 (tp) REVERT: W 220 TYR cc_start: 0.5772 (OUTLIER) cc_final: 0.4932 (t80) REVERT: Z 15 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.7664 (mtt-85) REVERT: Z 22 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.7655 (mttt) REVERT: Z 77 TYR cc_start: 0.7986 (m-10) cc_final: 0.7727 (m-80) REVERT: Z 80 LEU cc_start: 0.8891 (mt) cc_final: 0.8640 (mt) REVERT: a 96 LYS cc_start: 0.7701 (mtpp) cc_final: 0.7417 (ttpp) REVERT: b 47 MET cc_start: 0.8834 (mtt) cc_final: 0.8607 (mtp) REVERT: b 212 LYS cc_start: 0.8271 (OUTLIER) cc_final: 0.7884 (ttpp) REVERT: b 338 LYS cc_start: 0.8408 (OUTLIER) cc_final: 0.7729 (tppt) REVERT: b 497 ARG cc_start: 0.7199 (ttp-110) cc_final: 0.6950 (ttm110) REVERT: b 499 ARG cc_start: 0.6459 (OUTLIER) cc_final: 0.6187 (ttt90) REVERT: b 506 GLU cc_start: 0.7566 (OUTLIER) cc_final: 0.7213 (tp30) REVERT: c 16 LEU cc_start: 0.7084 (OUTLIER) cc_final: 0.6766 (mm) REVERT: c 41 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8494 (tp) REVERT: i 90 MET cc_start: 0.7118 (OUTLIER) cc_final: 0.6466 (mmt) REVERT: m 246 MET cc_start: 0.8747 (mtp) cc_final: 0.8313 (mtp) REVERT: r 250 ASP cc_start: 0.7451 (OUTLIER) cc_final: 0.7017 (p0) REVERT: u 62 GLU cc_start: 0.6559 (OUTLIER) cc_final: 0.6237 (pp20) REVERT: u 73 GLN cc_start: 0.8040 (OUTLIER) cc_final: 0.7597 (mp10) REVERT: u 113 ARG cc_start: 0.7107 (OUTLIER) cc_final: 0.6847 (ptp-110) REVERT: v 36 GLN cc_start: 0.6071 (tp-100) cc_final: 0.5769 (tp-100) REVERT: v 76 GLU cc_start: 0.5797 (OUTLIER) cc_final: 0.5411 (mt-10) REVERT: v 87 MET cc_start: 0.7876 (mtt) cc_final: 0.7212 (mtt) REVERT: v 160 LEU cc_start: 0.7851 (OUTLIER) cc_final: 0.7631 (tp) REVERT: v 290 MET cc_start: 0.8559 (mtm) cc_final: 0.8209 (mtt) REVERT: w 94 ASP cc_start: 0.7405 (OUTLIER) cc_final: 0.7085 (m-30) REVERT: x 40 ASP cc_start: 0.2531 (OUTLIER) cc_final: 0.2105 (m-30) REVERT: x 44 ASN cc_start: 0.5781 (OUTLIER) cc_final: 0.5392 (m-40) REVERT: x 151 PHE cc_start: 0.8087 (OUTLIER) cc_final: 0.7171 (m-10) REVERT: x 186 TYR cc_start: 0.6793 (OUTLIER) cc_final: 0.6304 (p90) REVERT: x 398 MET cc_start: 0.7928 (mtm) cc_final: 0.7658 (mtp) outliers start: 555 outliers final: 455 residues processed: 1348 average time/residue: 1.1507 time to fit residues: 2726.7043 Evaluate side-chains 1383 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 505 poor density : 878 time to evaluate : 6.971 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 40 TYR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 92 LYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 117 ARG Chi-restraints excluded: chain B residue 145 GLU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 18 ASN Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 116 ASN Chi-restraints excluded: chain C residue 117 GLU Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 339 LEU Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 59 ASP Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 111 GLN Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 158 ARG Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 276 LYS Chi-restraints excluded: chain E residue 12 SER Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 100 LYS Chi-restraints excluded: chain E residue 104 GLU Chi-restraints excluded: chain E residue 143 LYS Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 236 ILE Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 90 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 222 PHE Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 78 MET Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 GLU Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 134 ILE Chi-restraints excluded: chain H residue 139 ASN Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 157 ASN Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 172 ILE Chi-restraints excluded: chain H residue 182 SER Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 60 ARG Chi-restraints excluded: chain J residue 77 GLU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 125 MET Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 108 ILE Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain L residue 185 LYS Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 176 LYS Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 8 VAL Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 60 LYS Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 182 ILE Chi-restraints excluded: chain Q residue 21 SER Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 85 SER Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 64 VAL Chi-restraints excluded: chain T residue 71 SER Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 86 GLU Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 107 GLU Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 149 GLN Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 104 ASN Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 77 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 96 CYS Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain X residue 112 THR Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 90 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 22 LYS Chi-restraints excluded: chain Z residue 47 GLU Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 92 PHE Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 88 ASP Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain a residue 146 GLU Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 190 SER Chi-restraints excluded: chain b residue 212 LYS Chi-restraints excluded: chain b residue 220 ASP Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 326 GLU Chi-restraints excluded: chain b residue 338 LYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 391 GLU Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 499 ARG Chi-restraints excluded: chain b residue 506 GLU Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 61 MET Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 42 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 100 SER Chi-restraints excluded: chain e residue 14 THR Chi-restraints excluded: chain e residue 23 ASP Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 64 ILE Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 15 GLU Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 29 LYS Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 56 ARG Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 90 MET Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 202 ILE Chi-restraints excluded: chain m residue 205 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 307 SER Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 317 SER Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 383 LEU Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain m residue 461 LYS Chi-restraints excluded: chain p residue 81 SER Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 90 VAL Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 62 GLU Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 73 GLN Chi-restraints excluded: chain u residue 84 GLU Chi-restraints excluded: chain u residue 113 ARG Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 37 SER Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 76 GLU Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 187 GLN Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 246 THR Chi-restraints excluded: chain v residue 264 GLU Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 62 ILE Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 80 THR Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain w residue 121 LYS Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 133 ILE Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 40 ASP Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 71 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 107 LYS Chi-restraints excluded: chain x residue 118 THR Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 156 SER Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 208 ASN Chi-restraints excluded: chain x residue 221 LEU Chi-restraints excluded: chain x residue 240 ILE Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 273 THR Chi-restraints excluded: chain x residue 292 LEU Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 331 ASP Chi-restraints excluded: chain x residue 361 GLU Chi-restraints excluded: chain x residue 371 GLU Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 395 ILE Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 461 SER Chi-restraints excluded: chain x residue 463 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 481 ASP Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 87 SER Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 191 SER Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 659 optimal weight: 8.9990 chunk 425 optimal weight: 9.9990 chunk 636 optimal weight: 10.0000 chunk 321 optimal weight: 6.9990 chunk 209 optimal weight: 0.9990 chunk 206 optimal weight: 0.7980 chunk 677 optimal weight: 20.0000 chunk 726 optimal weight: 30.0000 chunk 527 optimal weight: 0.9980 chunk 99 optimal weight: 30.0000 chunk 837 optimal weight: 10.0000 overall best weight: 3.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 ASN H 157 ASN ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 62 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 346 ASN ** d 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8115 moved from start: 0.1306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 142693 Z= 0.227 Angle : 0.636 15.166 208488 Z= 0.327 Chirality : 0.039 0.334 25939 Planarity : 0.005 0.077 14367 Dihedral : 23.429 179.755 59270 Min Nonbonded Distance : 1.821 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.81 % Favored : 91.00 % Rotamer: Outliers : 7.65 % Allowed : 27.01 % Favored : 65.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.96 (0.09), residues: 7910 helix: 0.04 (0.10), residues: 2663 sheet: -1.01 (0.14), residues: 1264 loop : -2.42 (0.09), residues: 3983 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.070 0.002 TRP x 194 HIS 0.007 0.001 HIS Z 57 PHE 0.036 0.001 PHE i 80 TYR 0.023 0.002 TYR N 94 ARG 0.008 0.000 ARG j 25 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1424 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 524 poor density : 900 time to evaluate : 7.153 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: A 21 ARG cc_start: 0.5911 (OUTLIER) cc_final: 0.5084 (ttt180) REVERT: B 145 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7346 (mp0) REVERT: C 90 PHE cc_start: 0.7139 (OUTLIER) cc_final: 0.6719 (m-80) REVERT: C 156 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8458 (mt) REVERT: C 182 LEU cc_start: 0.8204 (OUTLIER) cc_final: 0.7807 (pp) REVERT: D 95 TRP cc_start: 0.8030 (OUTLIER) cc_final: 0.5821 (m100) REVERT: D 276 LYS cc_start: 0.6541 (OUTLIER) cc_final: 0.5856 (tmtt) REVERT: E 97 ASN cc_start: 0.7127 (t0) cc_final: 0.6904 (t0) REVERT: F 64 GLN cc_start: 0.7649 (tp40) cc_final: 0.7421 (mm-40) REVERT: G 222 PHE cc_start: 0.2265 (OUTLIER) cc_final: 0.1700 (t80) REVERT: H 18 VAL cc_start: 0.9093 (OUTLIER) cc_final: 0.8835 (p) REVERT: H 63 LYS cc_start: 0.8521 (mmtp) cc_final: 0.8138 (mmtt) REVERT: J 77 GLU cc_start: 0.5806 (OUTLIER) cc_final: 0.4937 (pp20) REVERT: J 112 LEU cc_start: 0.2115 (OUTLIER) cc_final: 0.1626 (pt) REVERT: L 13 HIS cc_start: 0.5918 (OUTLIER) cc_final: 0.5162 (p-80) REVERT: L 68 LYS cc_start: 0.8194 (mtpt) cc_final: 0.7951 (mtpt) REVERT: L 103 ASN cc_start: 0.7273 (OUTLIER) cc_final: 0.7061 (m110) REVERT: L 170 LEU cc_start: 0.8796 (mt) cc_final: 0.8485 (mt) REVERT: M 22 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8732 (tt) REVERT: M 121 MET cc_start: 0.8251 (ttp) cc_final: 0.7955 (ttp) REVERT: N 197 LEU cc_start: 0.7692 (tp) cc_final: 0.7395 (tp) REVERT: O 41 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8622 (mt) REVERT: O 60 LYS cc_start: 0.8427 (OUTLIER) cc_final: 0.7990 (mttt) REVERT: P 3 ARG cc_start: 0.8850 (OUTLIER) cc_final: 0.7677 (mtp-110) REVERT: P 117 ILE cc_start: 0.9509 (OUTLIER) cc_final: 0.9278 (tt) REVERT: P 138 LYS cc_start: 0.8442 (pttp) cc_final: 0.8223 (pttp) REVERT: R 148 ASP cc_start: 0.6644 (t0) cc_final: 0.6057 (t0) REVERT: T 45 ASN cc_start: 0.7269 (OUTLIER) cc_final: 0.6686 (p0) REVERT: T 75 ILE cc_start: 0.8578 (OUTLIER) cc_final: 0.8263 (pt) REVERT: T 83 ARG cc_start: 0.4919 (OUTLIER) cc_final: 0.4434 (mpp-170) REVERT: T 107 GLU cc_start: 0.6801 (OUTLIER) cc_final: 0.6525 (tt0) REVERT: T 149 GLN cc_start: 0.7881 (OUTLIER) cc_final: 0.7616 (pm20) REVERT: U 88 GLN cc_start: 0.7754 (OUTLIER) cc_final: 0.7357 (mp10) REVERT: V 96 GLU cc_start: 0.7151 (tt0) cc_final: 0.6924 (tt0) REVERT: V 104 ASN cc_start: 0.8684 (OUTLIER) cc_final: 0.7902 (p0) REVERT: V 121 GLU cc_start: 0.7901 (mp0) cc_final: 0.7522 (mp0) REVERT: W 208 ILE cc_start: 0.4970 (OUTLIER) cc_final: 0.4450 (tp) REVERT: W 220 TYR cc_start: 0.5716 (OUTLIER) cc_final: 0.4916 (t80) REVERT: Z 22 LYS cc_start: 0.8289 (OUTLIER) cc_final: 0.7639 (mttt) REVERT: Z 77 TYR cc_start: 0.7980 (m-10) cc_final: 0.7676 (m-80) REVERT: Z 80 LEU cc_start: 0.8892 (mt) cc_final: 0.8644 (mt) REVERT: a 96 LYS cc_start: 0.7695 (mtpp) cc_final: 0.7408 (ttpp) REVERT: b 47 MET cc_start: 0.8836 (mtt) cc_final: 0.8621 (mtp) REVERT: b 212 LYS cc_start: 0.8255 (OUTLIER) cc_final: 0.7888 (ttpp) REVERT: b 430 ASP cc_start: 0.8546 (OUTLIER) cc_final: 0.7954 (t0) REVERT: b 497 ARG cc_start: 0.7188 (ttp-110) cc_final: 0.6942 (ttm110) REVERT: b 499 ARG cc_start: 0.6391 (OUTLIER) cc_final: 0.6143 (ttt90) REVERT: b 506 GLU cc_start: 0.7554 (OUTLIER) cc_final: 0.7206 (tp30) REVERT: c 16 LEU cc_start: 0.7075 (OUTLIER) cc_final: 0.6769 (mm) REVERT: c 41 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8472 (tp) REVERT: i 90 MET cc_start: 0.7215 (OUTLIER) cc_final: 0.6550 (mmt) REVERT: k 28 ASN cc_start: 0.8301 (m-40) cc_final: 0.7966 (m-40) REVERT: m 246 MET cc_start: 0.8738 (mtp) cc_final: 0.8307 (mtp) REVERT: m 304 ARG cc_start: 0.7981 (OUTLIER) cc_final: 0.7528 (mmt180) REVERT: m 325 ASN cc_start: 0.9166 (OUTLIER) cc_final: 0.8769 (t0) REVERT: r 250 ASP cc_start: 0.7440 (OUTLIER) cc_final: 0.7003 (p0) REVERT: u 62 GLU cc_start: 0.6539 (OUTLIER) cc_final: 0.6056 (pp20) REVERT: u 73 GLN cc_start: 0.8054 (OUTLIER) cc_final: 0.7599 (mp10) REVERT: u 113 ARG cc_start: 0.7105 (OUTLIER) cc_final: 0.6833 (ptp-110) REVERT: v 36 GLN cc_start: 0.6217 (tp-100) cc_final: 0.5980 (tp-100) REVERT: v 76 GLU cc_start: 0.5757 (OUTLIER) cc_final: 0.5386 (mt-10) REVERT: v 87 MET cc_start: 0.7863 (OUTLIER) cc_final: 0.7221 (mtt) REVERT: v 160 LEU cc_start: 0.7835 (OUTLIER) cc_final: 0.7613 (tp) REVERT: v 290 MET cc_start: 0.8539 (mtm) cc_final: 0.8174 (mtt) REVERT: w 94 ASP cc_start: 0.7388 (OUTLIER) cc_final: 0.7088 (m-30) REVERT: x 40 ASP cc_start: 0.2551 (OUTLIER) cc_final: 0.2074 (m-30) REVERT: x 44 ASN cc_start: 0.5756 (OUTLIER) cc_final: 0.5356 (m-40) REVERT: x 107 LYS cc_start: 0.6590 (OUTLIER) cc_final: 0.5135 (ttmt) REVERT: x 151 PHE cc_start: 0.7945 (OUTLIER) cc_final: 0.6933 (m-10) REVERT: x 186 TYR cc_start: 0.6801 (OUTLIER) cc_final: 0.6294 (p90) REVERT: x 213 TRP cc_start: 0.7659 (OUTLIER) cc_final: 0.7141 (m100) REVERT: x 398 MET cc_start: 0.7899 (mtm) cc_final: 0.7663 (mtp) REVERT: x 410 PHE cc_start: 0.8979 (OUTLIER) cc_final: 0.8430 (m-80) outliers start: 524 outliers final: 442 residues processed: 1326 average time/residue: 1.1460 time to fit residues: 2666.0286 Evaluate side-chains 1373 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 494 poor density : 879 time to evaluate : 7.031 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 92 LYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 117 ARG Chi-restraints excluded: chain B residue 145 GLU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 116 ASN Chi-restraints excluded: chain C residue 117 GLU Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 286 VAL Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 339 LEU Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 59 ASP Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 111 GLN Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 173 VAL Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 232 ASP Chi-restraints excluded: chain D residue 276 LYS Chi-restraints excluded: chain E residue 12 SER Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 100 LYS Chi-restraints excluded: chain E residue 104 GLU Chi-restraints excluded: chain E residue 143 LYS Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 117 VAL Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 236 ILE Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 90 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 222 PHE Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 78 MET Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 GLU Chi-restraints excluded: chain H residue 134 ILE Chi-restraints excluded: chain H residue 139 ASN Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 157 ASN Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 172 ILE Chi-restraints excluded: chain H residue 182 SER Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 60 ARG Chi-restraints excluded: chain J residue 77 GLU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 125 MET Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 108 ILE Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain L residue 185 LYS Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 176 LYS Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 8 VAL Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 60 LYS Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 182 ILE Chi-restraints excluded: chain Q residue 21 SER Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain R residue 116 ASP Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 89 ASN Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 71 SER Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 86 GLU Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 107 GLU Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 149 GLN Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 104 ASN Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 72 VAL Chi-restraints excluded: chain W residue 77 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 96 CYS Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain W residue 196 ASP Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 88 MET Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain X residue 112 THR Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 90 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Z residue 22 LYS Chi-restraints excluded: chain Z residue 47 GLU Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 92 PHE Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 88 ASP Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain a residue 146 GLU Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 212 LYS Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 240 ILE Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 263 THR Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 326 GLU Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 430 ASP Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 499 ARG Chi-restraints excluded: chain b residue 506 GLU Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 18 ILE Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 61 MET Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 42 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 100 SER Chi-restraints excluded: chain e residue 14 THR Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 64 ILE Chi-restraints excluded: chain g residue 3 GLN Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 15 GLU Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 2 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 29 LYS Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 56 ARG Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 90 MET Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 71 SER Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 46 LYS Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 202 ILE Chi-restraints excluded: chain m residue 205 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 307 SER Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 325 ASN Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 383 LEU Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 461 LYS Chi-restraints excluded: chain p residue 81 SER Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain p residue 90 VAL Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 62 GLU Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 73 GLN Chi-restraints excluded: chain u residue 84 GLU Chi-restraints excluded: chain u residue 113 ARG Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 76 GLU Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 87 MET Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 130 LYS Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 246 THR Chi-restraints excluded: chain v residue 264 GLU Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 62 ILE Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 107 LYS Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 40 ASP Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 107 LYS Chi-restraints excluded: chain x residue 118 THR Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 156 SER Chi-restraints excluded: chain x residue 170 ILE Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 208 ASN Chi-restraints excluded: chain x residue 213 TRP Chi-restraints excluded: chain x residue 221 LEU Chi-restraints excluded: chain x residue 240 ILE Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 292 LEU Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 331 ASP Chi-restraints excluded: chain x residue 361 GLU Chi-restraints excluded: chain x residue 371 GLU Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 395 ILE Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 410 PHE Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 461 SER Chi-restraints excluded: chain x residue 463 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 1 MET Chi-restraints excluded: chain y residue 63 THR Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 191 SER Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 969 optimal weight: 10.0000 chunk 1021 optimal weight: 20.0000 chunk 931 optimal weight: 10.0000 chunk 993 optimal weight: 10.0000 chunk 1020 optimal weight: 20.0000 chunk 597 optimal weight: 4.9990 chunk 432 optimal weight: 9.9990 chunk 780 optimal weight: 7.9990 chunk 304 optimal weight: 8.9990 chunk 897 optimal weight: 10.0000 chunk 939 optimal weight: 10.0000 overall best weight: 8.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 9 GLN H 49 ASN ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 62 GLN ** N 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 194 GLN ** V 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 346 ASN ** d 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 70 GLN ** w 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8175 moved from start: 0.1203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.089 142693 Z= 0.453 Angle : 0.787 15.369 208488 Z= 0.397 Chirality : 0.047 0.382 25939 Planarity : 0.006 0.100 14367 Dihedral : 23.556 179.811 59265 Min Nonbonded Distance : 1.725 Molprobity Statistics. All-atom Clashscore : 8.76 Ramachandran Plot: Outliers : 0.29 % Allowed : 10.04 % Favored : 89.67 % Rotamer: Outliers : 8.46 % Allowed : 26.27 % Favored : 65.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.20 (0.09), residues: 7910 helix: -0.19 (0.10), residues: 2623 sheet: -1.12 (0.14), residues: 1261 loop : -2.52 (0.09), residues: 4026 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.072 0.003 TRP x 194 HIS 0.009 0.002 HIS A 50 PHE 0.029 0.002 PHE i 80 TYR 0.030 0.002 TYR C 194 ARG 0.010 0.001 ARG p 49 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1447 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 580 poor density : 867 time to evaluate : 7.170 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 21 ARG cc_start: 0.5999 (OUTLIER) cc_final: 0.4907 (ttt180) REVERT: A 86 GLN cc_start: 0.8067 (tt0) cc_final: 0.7805 (tt0) REVERT: B 145 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7404 (mp0) REVERT: B 338 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8935 (mt) REVERT: C 90 PHE cc_start: 0.7371 (OUTLIER) cc_final: 0.7067 (m-80) REVERT: C 182 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8103 (pp) REVERT: D 95 TRP cc_start: 0.8100 (OUTLIER) cc_final: 0.5853 (m100) REVERT: D 199 ILE cc_start: 0.7893 (OUTLIER) cc_final: 0.7486 (mm) REVERT: D 276 LYS cc_start: 0.6279 (OUTLIER) cc_final: 0.5744 (tmtt) REVERT: E 97 ASN cc_start: 0.7235 (t0) cc_final: 0.6937 (t0) REVERT: F 64 GLN cc_start: 0.7687 (tp40) cc_final: 0.7442 (mm-40) REVERT: F 243 MET cc_start: 0.8962 (mtp) cc_final: 0.8722 (mtm) REVERT: G 222 PHE cc_start: 0.2374 (OUTLIER) cc_final: 0.1799 (t80) REVERT: H 18 VAL cc_start: 0.9153 (OUTLIER) cc_final: 0.8911 (p) REVERT: H 63 LYS cc_start: 0.8580 (mmtp) cc_final: 0.8172 (mmtt) REVERT: J 40 LEU cc_start: 0.6950 (OUTLIER) cc_final: 0.5954 (tp) REVERT: J 60 ARG cc_start: 0.4321 (OUTLIER) cc_final: 0.3683 (tmt170) REVERT: J 77 GLU cc_start: 0.5741 (OUTLIER) cc_final: 0.5091 (pp20) REVERT: J 112 LEU cc_start: 0.1908 (OUTLIER) cc_final: 0.1327 (pt) REVERT: L 13 HIS cc_start: 0.5892 (OUTLIER) cc_final: 0.5082 (p-80) REVERT: L 68 LYS cc_start: 0.8189 (mtpt) cc_final: 0.7927 (mtpt) REVERT: L 103 ASN cc_start: 0.7216 (OUTLIER) cc_final: 0.6981 (m110) REVERT: L 170 LEU cc_start: 0.8784 (mt) cc_final: 0.8492 (mt) REVERT: M 22 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8584 (tt) REVERT: M 121 MET cc_start: 0.8239 (ttp) cc_final: 0.7893 (ttp) REVERT: O 41 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8766 (mt) REVERT: O 60 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.7978 (mttt) REVERT: P 3 ARG cc_start: 0.8972 (OUTLIER) cc_final: 0.8053 (mtp-110) REVERT: P 117 ILE cc_start: 0.9533 (OUTLIER) cc_final: 0.9317 (tt) REVERT: P 138 LYS cc_start: 0.8442 (pttp) cc_final: 0.8196 (pttp) REVERT: R 148 ASP cc_start: 0.6673 (t0) cc_final: 0.6074 (t0) REVERT: T 45 ASN cc_start: 0.7238 (OUTLIER) cc_final: 0.6790 (p0) REVERT: T 75 ILE cc_start: 0.8665 (OUTLIER) cc_final: 0.8370 (pt) REVERT: T 83 ARG cc_start: 0.5095 (OUTLIER) cc_final: 0.4166 (mpp-170) REVERT: T 149 GLN cc_start: 0.7993 (OUTLIER) cc_final: 0.7703 (pm20) REVERT: U 88 GLN cc_start: 0.7870 (OUTLIER) cc_final: 0.7422 (mp10) REVERT: V 96 GLU cc_start: 0.7216 (tt0) cc_final: 0.6997 (tt0) REVERT: V 104 ASN cc_start: 0.8845 (OUTLIER) cc_final: 0.8255 (p0) REVERT: V 121 GLU cc_start: 0.7850 (mp0) cc_final: 0.7275 (mp0) REVERT: W 220 TYR cc_start: 0.5949 (OUTLIER) cc_final: 0.4948 (t80) REVERT: Z 77 TYR cc_start: 0.7981 (m-10) cc_final: 0.7741 (m-80) REVERT: Z 80 LEU cc_start: 0.8895 (mt) cc_final: 0.8660 (mt) REVERT: a 96 LYS cc_start: 0.7742 (mtpp) cc_final: 0.7452 (ttpp) REVERT: b 3 LEU cc_start: 0.8231 (OUTLIER) cc_final: 0.7915 (mp) REVERT: b 47 MET cc_start: 0.8945 (mtt) cc_final: 0.8672 (mtp) REVERT: b 212 LYS cc_start: 0.8357 (OUTLIER) cc_final: 0.7976 (ttpp) REVERT: b 323 GLN cc_start: 0.5071 (OUTLIER) cc_final: 0.4419 (mp10) REVERT: b 338 LYS cc_start: 0.8430 (OUTLIER) cc_final: 0.7815 (tppt) REVERT: b 394 ASN cc_start: 0.7485 (OUTLIER) cc_final: 0.6838 (p0) REVERT: b 430 ASP cc_start: 0.8665 (OUTLIER) cc_final: 0.8085 (t0) REVERT: b 497 ARG cc_start: 0.7236 (ttp-110) cc_final: 0.6976 (ttm110) REVERT: b 499 ARG cc_start: 0.6455 (OUTLIER) cc_final: 0.6180 (ttt90) REVERT: b 506 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7317 (tp30) REVERT: c 16 LEU cc_start: 0.7131 (OUTLIER) cc_final: 0.6793 (mm) REVERT: c 41 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8553 (tp) REVERT: i 61 ILE cc_start: 0.6658 (tp) cc_final: 0.6402 (tp) REVERT: m 246 MET cc_start: 0.8758 (mtp) cc_final: 0.8335 (mtp) REVERT: m 304 ARG cc_start: 0.8024 (OUTLIER) cc_final: 0.7578 (mmt180) REVERT: m 325 ASN cc_start: 0.9197 (OUTLIER) cc_final: 0.8829 (t0) REVERT: m 417 GLU cc_start: 0.6204 (OUTLIER) cc_final: 0.5824 (mm-30) REVERT: r 250 ASP cc_start: 0.7425 (OUTLIER) cc_final: 0.7078 (p0) REVERT: u 73 GLN cc_start: 0.8097 (OUTLIER) cc_final: 0.7593 (mp10) REVERT: u 113 ARG cc_start: 0.7194 (OUTLIER) cc_final: 0.6869 (ptp-110) REVERT: v 36 GLN cc_start: 0.6132 (tp-100) cc_final: 0.5808 (tp-100) REVERT: v 75 LEU cc_start: 0.7047 (OUTLIER) cc_final: 0.6799 (mt) REVERT: v 87 MET cc_start: 0.7801 (OUTLIER) cc_final: 0.7078 (mtt) REVERT: v 160 LEU cc_start: 0.7934 (OUTLIER) cc_final: 0.7706 (tp) REVERT: v 290 MET cc_start: 0.8584 (mtm) cc_final: 0.8247 (mtt) REVERT: w 53 LEU cc_start: 0.6373 (tt) cc_final: 0.6158 (tt) REVERT: w 94 ASP cc_start: 0.7541 (OUTLIER) cc_final: 0.7169 (m-30) REVERT: x 40 ASP cc_start: 0.2609 (OUTLIER) cc_final: 0.2166 (m-30) REVERT: x 44 ASN cc_start: 0.5870 (OUTLIER) cc_final: 0.5457 (m-40) REVERT: x 151 PHE cc_start: 0.8040 (OUTLIER) cc_final: 0.7212 (m-10) REVERT: x 174 ASP cc_start: 0.7520 (OUTLIER) cc_final: 0.7061 (t0) REVERT: x 186 TYR cc_start: 0.6860 (OUTLIER) cc_final: 0.6342 (p90) REVERT: x 398 MET cc_start: 0.8082 (mtm) cc_final: 0.7715 (mtp) outliers start: 580 outliers final: 500 residues processed: 1348 average time/residue: 1.1298 time to fit residues: 2678.3884 Evaluate side-chains 1406 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 553 poor density : 853 time to evaluate : 6.572 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 40 TYR Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 92 LYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 117 ARG Chi-restraints excluded: chain B residue 145 GLU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 116 ASN Chi-restraints excluded: chain C residue 117 GLU Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 286 VAL Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 339 LEU Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 59 ASP Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 111 GLN Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 158 ARG Chi-restraints excluded: chain D residue 172 TYR Chi-restraints excluded: chain D residue 173 VAL Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 211 LEU Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 276 LYS Chi-restraints excluded: chain E residue 12 SER Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 100 LYS Chi-restraints excluded: chain E residue 104 GLU Chi-restraints excluded: chain E residue 143 LYS Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 172 ASN Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 236 ILE Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 90 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 222 PHE Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 78 MET Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 GLU Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 134 ILE Chi-restraints excluded: chain H residue 139 ASN Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 172 ILE Chi-restraints excluded: chain H residue 182 SER Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 60 ARG Chi-restraints excluded: chain J residue 62 ASN Chi-restraints excluded: chain J residue 77 GLU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 125 MET Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 108 ILE Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 140 SER Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain L residue 185 LYS Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 176 LYS Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 8 VAL Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 60 LYS Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 143 THR Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain O residue 184 THR Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 182 ILE Chi-restraints excluded: chain Q residue 21 SER Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 99 THR Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 85 SER Chi-restraints excluded: chain S residue 89 ASN Chi-restraints excluded: chain S residue 97 VAL Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 71 SER Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 86 GLU Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 149 GLN Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 104 ASN Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 72 VAL Chi-restraints excluded: chain W residue 77 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 93 SER Chi-restraints excluded: chain W residue 96 CYS Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain W residue 196 ASP Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 88 MET Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain X residue 112 THR Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 90 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Z residue 47 GLU Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 92 PHE Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 88 ASP Chi-restraints excluded: chain a residue 101 VAL Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain a residue 146 GLU Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 190 SER Chi-restraints excluded: chain b residue 212 LYS Chi-restraints excluded: chain b residue 220 ASP Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 240 ILE Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 263 THR Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 323 GLN Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 338 LYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 342 SER Chi-restraints excluded: chain b residue 391 GLU Chi-restraints excluded: chain b residue 394 ASN Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 430 ASP Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 499 ARG Chi-restraints excluded: chain b residue 506 GLU Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 18 ILE 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 61 MET Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 24 SER Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 100 SER Chi-restraints excluded: chain e residue 14 THR Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 51 SER Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain g residue 3 GLN Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 30 LEU Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 15 GLU Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 2 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 29 LYS Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 56 ARG Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 71 SER Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 56 ILE Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 64 SER Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 202 ILE Chi-restraints excluded: chain m residue 205 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 307 SER Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 325 ASN Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 383 LEU Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain m residue 417 GLU Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 461 LYS Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 81 SER Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain p residue 90 VAL Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 62 GLU Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 73 GLN Chi-restraints excluded: chain u residue 84 GLU Chi-restraints excluded: chain u residue 113 ARG Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain u residue 141 ILE Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 75 LEU Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 87 MET Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 121 ASN Chi-restraints excluded: chain v residue 130 LYS Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 153 VAL Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 246 THR Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 62 ILE Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 80 THR Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 107 LYS Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 40 ASP Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 71 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 107 LYS Chi-restraints excluded: chain x residue 118 THR Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 156 SER Chi-restraints excluded: chain x residue 159 MET Chi-restraints excluded: chain x residue 170 ILE Chi-restraints excluded: chain x residue 174 ASP Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 208 ASN Chi-restraints excluded: chain x residue 240 ILE Chi-restraints excluded: chain x residue 265 THR Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 273 THR Chi-restraints excluded: chain x residue 292 LEU Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 331 ASP Chi-restraints excluded: chain x residue 361 GLU Chi-restraints excluded: chain x residue 371 GLU Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 395 ILE Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 461 SER Chi-restraints excluded: chain x residue 463 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 1 MET 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 74 THR Chi-restraints excluded: chain y residue 77 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 87 SER Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 191 SER Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 989 optimal weight: 10.0000 chunk 652 optimal weight: 9.9990 chunk 1050 optimal weight: 10.0000 chunk 641 optimal weight: 0.0570 chunk 498 optimal weight: 0.8980 chunk 730 optimal weight: 4.9990 chunk 1101 optimal weight: 40.0000 chunk 1014 optimal weight: 10.0000 chunk 877 optimal weight: 40.0000 chunk 91 optimal weight: 10.0000 chunk 677 optimal weight: 20.0000 overall best weight: 5.1906 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 ASN ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 194 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 346 ASN ** d 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 70 GLN ** w 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 91 GLN ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8144 moved from start: 0.1226 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 142693 Z= 0.294 Angle : 0.691 15.341 208488 Z= 0.355 Chirality : 0.042 0.357 25939 Planarity : 0.005 0.090 14367 Dihedral : 23.525 179.618 59260 Min Nonbonded Distance : 1.791 Molprobity Statistics. All-atom Clashscore : 8.58 Ramachandran Plot: Outliers : 0.21 % Allowed : 9.04 % Favored : 90.75 % Rotamer: Outliers : 8.03 % Allowed : 26.74 % Favored : 65.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.07 (0.09), residues: 7910 helix: -0.07 (0.10), residues: 2627 sheet: -1.02 (0.15), residues: 1235 loop : -2.46 (0.09), residues: 4048 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.070 0.002 TRP x 194 HIS 0.007 0.001 HIS A 50 PHE 0.034 0.002 PHE v 133 TYR 0.025 0.002 TYR N 94 ARG 0.009 0.001 ARG i 62 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15820 Ramachandran restraints generated. 7910 Oldfield, 0 Emsley, 7910 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1428 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 550 poor density : 878 time to evaluate : 7.175 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 21 ARG cc_start: 0.6009 (OUTLIER) cc_final: 0.4992 (ttt180) REVERT: A 86 GLN cc_start: 0.8018 (tt0) cc_final: 0.7707 (tt0) REVERT: B 145 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7328 (mp0) REVERT: B 338 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8844 (mp) REVERT: C 90 PHE cc_start: 0.7195 (OUTLIER) cc_final: 0.6889 (m-80) REVERT: C 182 LEU cc_start: 0.8434 (OUTLIER) cc_final: 0.8055 (pp) REVERT: D 95 TRP cc_start: 0.8074 (OUTLIER) cc_final: 0.5825 (m100) REVERT: D 276 LYS cc_start: 0.6328 (OUTLIER) cc_final: 0.5764 (tmtt) REVERT: E 97 ASN cc_start: 0.7246 (t0) cc_final: 0.6951 (t0) REVERT: F 64 GLN cc_start: 0.7651 (tp40) cc_final: 0.7417 (mm-40) REVERT: G 222 PHE cc_start: 0.2346 (OUTLIER) cc_final: 0.1777 (t80) REVERT: H 18 VAL cc_start: 0.9123 (OUTLIER) cc_final: 0.8876 (p) REVERT: H 63 LYS cc_start: 0.8571 (mmtp) cc_final: 0.8156 (mmtt) REVERT: J 60 ARG cc_start: 0.4165 (OUTLIER) cc_final: 0.3519 (tmt170) REVERT: J 77 GLU cc_start: 0.5833 (OUTLIER) cc_final: 0.4966 (pp20) REVERT: J 112 LEU cc_start: 0.2131 (OUTLIER) cc_final: 0.1619 (pt) REVERT: L 13 HIS cc_start: 0.5861 (OUTLIER) cc_final: 0.5051 (p-80) REVERT: L 68 LYS cc_start: 0.8158 (mtpt) cc_final: 0.7905 (mtpt) REVERT: L 103 ASN cc_start: 0.7295 (OUTLIER) cc_final: 0.7079 (m110) REVERT: L 170 LEU cc_start: 0.8762 (mt) cc_final: 0.8482 (mt) REVERT: M 22 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8611 (tt) REVERT: M 121 MET cc_start: 0.8212 (ttp) cc_final: 0.7886 (ttp) REVERT: N 197 LEU cc_start: 0.7678 (tp) cc_final: 0.7365 (tp) REVERT: O 41 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8687 (mt) REVERT: O 60 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7925 (mttt) REVERT: P 3 ARG cc_start: 0.8879 (OUTLIER) cc_final: 0.7912 (mtp-110) REVERT: P 117 ILE cc_start: 0.9526 (OUTLIER) cc_final: 0.9305 (tt) REVERT: P 138 LYS cc_start: 0.8431 (pttp) cc_final: 0.8210 (pttp) REVERT: R 148 ASP cc_start: 0.6648 (t0) cc_final: 0.6044 (t0) REVERT: T 45 ASN cc_start: 0.7332 (OUTLIER) cc_final: 0.6764 (p0) REVERT: T 75 ILE cc_start: 0.8644 (OUTLIER) cc_final: 0.8299 (pt) REVERT: T 83 ARG cc_start: 0.5255 (OUTLIER) cc_final: 0.4326 (mpp-170) REVERT: T 107 GLU cc_start: 0.6822 (OUTLIER) cc_final: 0.6553 (tt0) REVERT: T 149 GLN cc_start: 0.7913 (OUTLIER) cc_final: 0.7648 (pm20) REVERT: U 88 GLN cc_start: 0.7824 (OUTLIER) cc_final: 0.7392 (mp10) REVERT: V 96 GLU cc_start: 0.7188 (tt0) cc_final: 0.6951 (tt0) REVERT: V 104 ASN cc_start: 0.8828 (OUTLIER) cc_final: 0.8242 (p0) REVERT: V 121 GLU cc_start: 0.7835 (mp0) cc_final: 0.7264 (mp0) REVERT: W 208 ILE cc_start: 0.5031 (OUTLIER) cc_final: 0.4470 (tp) REVERT: W 220 TYR cc_start: 0.5858 (OUTLIER) cc_final: 0.4896 (t80) REVERT: Z 15 ARG cc_start: 0.8414 (OUTLIER) cc_final: 0.7725 (mtt-85) REVERT: Z 77 TYR cc_start: 0.7933 (m-10) cc_final: 0.7669 (m-80) REVERT: Z 80 LEU cc_start: 0.8881 (mt) cc_final: 0.8630 (mt) REVERT: a 96 LYS cc_start: 0.7732 (mtpp) cc_final: 0.7447 (ttpp) REVERT: b 3 LEU cc_start: 0.8129 (OUTLIER) cc_final: 0.7798 (mp) REVERT: b 47 MET cc_start: 0.8907 (mtt) cc_final: 0.8676 (mtp) REVERT: b 212 LYS cc_start: 0.8332 (OUTLIER) cc_final: 0.7959 (ttpp) REVERT: b 323 GLN cc_start: 0.5017 (OUTLIER) cc_final: 0.4371 (mp10) REVERT: b 329 MET cc_start: 0.5341 (mmt) cc_final: 0.5130 (mmt) REVERT: b 338 LYS cc_start: 0.8404 (OUTLIER) cc_final: 0.7726 (tppt) REVERT: b 394 ASN cc_start: 0.7448 (OUTLIER) cc_final: 0.6802 (p0) REVERT: b 430 ASP cc_start: 0.8626 (OUTLIER) cc_final: 0.8027 (t0) REVERT: b 497 ARG cc_start: 0.7214 (ttp-110) cc_final: 0.6958 (ttm110) REVERT: b 499 ARG cc_start: 0.6385 (OUTLIER) cc_final: 0.6166 (ttt90) REVERT: b 506 GLU cc_start: 0.7500 (OUTLIER) cc_final: 0.7142 (tp30) REVERT: c 16 LEU cc_start: 0.7082 (OUTLIER) cc_final: 0.6758 (mm) REVERT: c 41 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8567 (tp) REVERT: i 61 ILE cc_start: 0.6623 (tp) cc_final: 0.6386 (tp) REVERT: m 246 MET cc_start: 0.8743 (mtp) cc_final: 0.8317 (mtp) REVERT: m 304 ARG cc_start: 0.7989 (OUTLIER) cc_final: 0.7541 (mmt180) REVERT: m 325 ASN cc_start: 0.9175 (OUTLIER) cc_final: 0.8782 (t0) REVERT: r 250 ASP cc_start: 0.7399 (OUTLIER) cc_final: 0.7045 (p0) REVERT: u 62 GLU cc_start: 0.6568 (OUTLIER) cc_final: 0.6121 (pp20) REVERT: u 73 GLN cc_start: 0.8117 (OUTLIER) cc_final: 0.7618 (mp10) REVERT: u 113 ARG cc_start: 0.7151 (OUTLIER) cc_final: 0.6826 (ptp-110) REVERT: v 36 GLN cc_start: 0.6065 (tp-100) cc_final: 0.5754 (tp-100) REVERT: v 76 GLU cc_start: 0.5807 (OUTLIER) cc_final: 0.5451 (mt-10) REVERT: v 87 MET cc_start: 0.7845 (OUTLIER) cc_final: 0.7137 (mtt) REVERT: v 160 LEU cc_start: 0.7864 (OUTLIER) cc_final: 0.7651 (tp) REVERT: v 290 MET cc_start: 0.8568 (mtm) cc_final: 0.8223 (mtt) REVERT: w 53 LEU cc_start: 0.6331 (tt) cc_final: 0.6122 (tt) REVERT: w 94 ASP cc_start: 0.7365 (OUTLIER) cc_final: 0.7024 (m-30) REVERT: x 40 ASP cc_start: 0.2544 (OUTLIER) cc_final: 0.2103 (m-30) REVERT: x 44 ASN cc_start: 0.5833 (OUTLIER) cc_final: 0.5411 (m-40) REVERT: x 151 PHE cc_start: 0.8091 (OUTLIER) cc_final: 0.7234 (m-10) REVERT: x 174 ASP cc_start: 0.7459 (OUTLIER) cc_final: 0.6966 (t0) REVERT: x 186 TYR cc_start: 0.6874 (OUTLIER) cc_final: 0.6378 (p90) REVERT: x 398 MET cc_start: 0.8003 (mtm) cc_final: 0.7694 (mtp) outliers start: 550 outliers final: 484 residues processed: 1329 average time/residue: 1.2146 time to fit residues: 2849.5954 Evaluate side-chains 1402 residues out of total 6852 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 538 poor density : 864 time to evaluate : 7.086 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 92 LYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 191 LEU Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 84 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 117 ARG Chi-restraints excluded: chain B residue 145 GLU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 206 ASP Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 246 LEU Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 320 ASP Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 11 LEU Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 58 HIS Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 90 PHE Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 116 ASN Chi-restraints excluded: chain C residue 117 GLU Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 230 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 286 VAL Chi-restraints excluded: chain C residue 313 LEU Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 339 LEU Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 16 PHE Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 59 ASP Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 111 GLN Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 158 ARG Chi-restraints excluded: chain D residue 173 VAL Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 211 LEU Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 276 LYS Chi-restraints excluded: chain E residue 12 SER Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 66 SER Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 100 LYS Chi-restraints excluded: chain E residue 104 GLU Chi-restraints excluded: chain E residue 143 LYS Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 123 THR Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 179 LEU Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 236 ILE Chi-restraints excluded: chain F residue 239 LEU Chi-restraints excluded: chain G residue 90 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 189 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 222 PHE Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 16 VAL Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 49 ASN Chi-restraints excluded: chain H residue 78 MET Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 113 GLU Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 134 ILE Chi-restraints excluded: chain H residue 139 ASN Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 164 ILE Chi-restraints excluded: chain H residue 172 ILE Chi-restraints excluded: chain H residue 182 SER Chi-restraints excluded: chain J residue 11 ASP Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 17 LEU Chi-restraints excluded: chain J residue 60 ARG Chi-restraints excluded: chain J residue 62 ASN Chi-restraints excluded: chain J residue 77 GLU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 106 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 125 MET Chi-restraints excluded: chain J residue 128 TYR Chi-restraints excluded: chain J residue 129 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 159 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 24 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain L residue 108 ILE Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 182 ILE Chi-restraints excluded: chain L residue 185 LYS Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 131 GLU Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 176 LYS Chi-restraints excluded: chain O residue 3 VAL Chi-restraints excluded: chain O residue 8 VAL Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 41 LEU Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 60 LYS Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 92 THR Chi-restraints excluded: chain O residue 106 GLU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 143 THR Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 178 VAL Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 157 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 182 ILE Chi-restraints excluded: chain Q residue 21 SER Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 47 VAL Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 99 THR Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 135 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 57 VAL Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain S residue 12 ARG Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 60 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 85 SER Chi-restraints excluded: chain S residue 89 ASN Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 71 SER Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 75 ILE Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain T residue 86 GLU Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 107 GLU Chi-restraints excluded: chain T residue 139 ARG Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 149 GLN Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 54 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 61 THR Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 88 GLN Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 98 THR Chi-restraints excluded: chain V residue 24 ASN Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 84 SER Chi-restraints excluded: chain V residue 104 ASN Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 77 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 96 CYS Chi-restraints excluded: chain W residue 105 THR Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain W residue 196 ASP Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 88 MET Chi-restraints excluded: chain X residue 105 VAL Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain X residue 112 THR Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 127 THR Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 90 VAL Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Y residue 109 LEU Chi-restraints excluded: chain Z residue 15 ARG Chi-restraints excluded: chain Z residue 47 GLU Chi-restraints excluded: chain Z residue 81 LEU Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 92 PHE Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 109 GLU Chi-restraints excluded: chain a residue 72 VAL Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 88 ASP Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain a residue 146 GLU Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 31 THR Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 175 TYR Chi-restraints excluded: chain b residue 188 THR Chi-restraints excluded: chain b residue 190 SER Chi-restraints excluded: chain b residue 212 LYS Chi-restraints excluded: chain b residue 220 ASP Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 240 ILE Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 263 THR Chi-restraints excluded: chain b residue 315 VAL Chi-restraints excluded: chain b residue 323 GLN Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 338 LYS Chi-restraints excluded: chain b residue 339 LEU Chi-restraints excluded: chain b residue 342 SER Chi-restraints excluded: chain b residue 362 HIS Chi-restraints excluded: chain b residue 391 GLU Chi-restraints excluded: chain b residue 394 ASN Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 430 ASP Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 499 ARG Chi-restraints excluded: chain b residue 506 GLU Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 18 ILE Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 48 THR Chi-restraints excluded: chain c residue 61 MET Chi-restraints excluded: chain c residue 91 SER Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 99 ASP Chi-restraints excluded: chain d residue 14 ILE Chi-restraints excluded: chain d residue 24 SER Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 67 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 87 ASN Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 100 SER Chi-restraints excluded: chain e residue 14 THR Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 51 SER Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain g residue 3 GLN Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 15 THR Chi-restraints excluded: chain g residue 20 ILE Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 46 ASP Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 VAL Chi-restraints excluded: chain h residue 15 GLU Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 2 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 27 SER Chi-restraints excluded: chain i residue 29 LYS Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 56 ARG Chi-restraints excluded: chain i residue 59 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 71 SER Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 31 LEU Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 56 ILE Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 65 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 54 ASN Chi-restraints excluded: chain m residue 64 SER Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 99 THR Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 107 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 202 ILE Chi-restraints excluded: chain m residue 205 LYS Chi-restraints excluded: chain m residue 211 ILE Chi-restraints excluded: chain m residue 235 LEU Chi-restraints excluded: chain m residue 278 SER Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 307 SER Chi-restraints excluded: chain m residue 311 THR Chi-restraints excluded: chain m residue 325 ASN Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 343 VAL Chi-restraints excluded: chain m residue 383 LEU Chi-restraints excluded: chain m residue 390 VAL Chi-restraints excluded: chain m residue 409 VAL Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 461 LYS Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 81 SER Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 88 GLU Chi-restraints excluded: chain p residue 90 VAL Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 59 VAL Chi-restraints excluded: chain r residue 73 VAL Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 130 GLU Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 192 THR Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 238 VAL Chi-restraints excluded: chain r residue 244 GLN Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 62 GLU Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 73 GLN Chi-restraints excluded: chain u residue 84 GLU Chi-restraints excluded: chain u residue 113 ARG Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain u residue 139 VAL Chi-restraints excluded: chain v residue 17 VAL Chi-restraints excluded: chain v residue 26 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 56 ASP Chi-restraints excluded: chain v residue 57 MET Chi-restraints excluded: chain v residue 61 ASN Chi-restraints excluded: chain v residue 76 GLU Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain v residue 87 MET Chi-restraints excluded: chain v residue 118 VAL Chi-restraints excluded: chain v residue 130 LYS Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 171 ASP Chi-restraints excluded: chain v residue 175 VAL Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 VAL Chi-restraints excluded: chain v residue 246 THR Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 280 GLN Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 62 ILE Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 80 THR Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 107 LYS Chi-restraints excluded: chain w residue 127 GLU Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 160 VAL Chi-restraints excluded: chain w residue 178 THR Chi-restraints excluded: chain x residue 40 ASP Chi-restraints excluded: chain x residue 44 ASN Chi-restraints excluded: chain x residue 56 SER Chi-restraints excluded: chain x residue 71 SER Chi-restraints excluded: chain x residue 78 THR Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 107 LYS Chi-restraints excluded: chain x residue 118 THR Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 156 SER Chi-restraints excluded: chain x residue 170 ILE Chi-restraints excluded: chain x residue 174 ASP Chi-restraints excluded: chain x residue 181 THR Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 195 SER Chi-restraints excluded: chain x residue 208 ASN Chi-restraints excluded: chain x residue 240 ILE Chi-restraints excluded: chain x residue 266 VAL Chi-restraints excluded: chain x residue 273 THR Chi-restraints excluded: chain x residue 292 LEU Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 324 ASN Chi-restraints excluded: chain x residue 326 LEU Chi-restraints excluded: chain x residue 331 ASP Chi-restraints excluded: chain x residue 361 GLU Chi-restraints excluded: chain x residue 371 GLU Chi-restraints excluded: chain x residue 376 THR Chi-restraints excluded: chain x residue 392 THR Chi-restraints excluded: chain x residue 395 ILE Chi-restraints excluded: chain x residue 399 THR Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 461 SER Chi-restraints excluded: chain x residue 463 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 487 ASP Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 514 THR Chi-restraints excluded: chain y residue 1 MET 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 74 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 87 SER Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 166 SER Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 191 SER Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 224 LEU Chi-restraints excluded: chain y residue 235 ASN Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1106 random chunks: chunk 538 optimal weight: 6.9990 chunk 696 optimal weight: 50.0000 chunk 934 optimal weight: 20.0000 chunk 268 optimal weight: 0.9990 chunk 809 optimal weight: 20.0000 chunk 129 optimal weight: 0.9990 chunk 243 optimal weight: 0.9980 chunk 878 optimal weight: 50.0000 chunk 367 optimal weight: 0.7980 chunk 902 optimal weight: 9.9990 chunk 111 optimal weight: 9.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS B 198 HIS ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 ASN ** J 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 194 GLN Q 45 ASN ** V 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 57 HIS b 346 ASN d 43 HIS ** d 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 92 ASN r 70 GLN v 238 HIS v 280 GLN ** w 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 194 GLN ** w 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 449 GLN ** y 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3821 r_free = 0.3821 target = 0.153879 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.128441 restraints weight = 188498.421| |-----------------------------------------------------------------------------| r_work (start): 0.3486 rms_B_bonded: 1.14 r_work: 0.3150 rms_B_bonded: 3.55 restraints_weight: 0.5000 r_work: 0.3069 rms_B_bonded: 5.00 restraints_weight: 0.2500 r_work (final): 0.3069 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3055 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3055 r_free = 0.3055 target_work(ls_wunit_k1) = 0.098 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3028 r_free = 0.3028 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3028 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8476 moved from start: 0.1670 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 142693 Z= 0.161 Angle : 0.595 14.853 208488 Z= 0.306 Chirality : 0.037 0.301 25939 Planarity : 0.005 0.075 14367 Dihedral : 23.319 179.971 59260 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 8.14 Ramachandran Plot: Outliers : 0.16 % Allowed : 8.15 % Favored : 91.68 % Rotamer: Outliers : 6.33 % Allowed : 28.47 % Favored : 65.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.24 % Twisted Proline : 0.00 % Twisted General : 0.17 % 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: -1.75 (0.09), residues: 7910 helix: 0.21 (0.10), residues: 2662 sheet: -0.75 (0.15), residues: 1235 loop : -2.33 (0.09), residues: 4013 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP x 194 HIS 0.007 0.001 HIS a 62 PHE 0.029 0.001 PHE i 80 TYR 0.022 0.001 TYR E 10 ARG 0.008 0.000 ARG j 25 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 38964.44 seconds wall clock time: 677 minutes 40.61 seconds (40660.61 seconds total)