Starting phenix.real_space_refine on Mon Feb 26 11:29:47 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7btb_30174/02_2024/7btb_30174_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7btb_30174/02_2024/7btb_30174.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.22 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7btb_30174/02_2024/7btb_30174.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7btb_30174/02_2024/7btb_30174.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7btb_30174/02_2024/7btb_30174_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7btb_30174/02_2024/7btb_30174_updated.pdb" } resolution = 3.22 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= 0.010 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 3 6.06 5 P 3408 5.49 5 Mg 2 5.21 5 S 189 5.16 5 C 80137 2.51 5 N 26976 2.21 5 O 37216 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "L PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 15": "NH1" <-> "NH2" Residue "L GLU 20": "OE1" <-> "OE2" Residue "L ARG 42": "NH1" <-> "NH2" Residue "L ARG 49": "NH1" <-> "NH2" Residue "L ARG 73": "NH1" <-> "NH2" Residue "L TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 110": "OD1" <-> "OD2" Residue "L TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 136": "OE1" <-> "OE2" Residue "L GLU 155": "OE1" <-> "OE2" Residue "L ARG 171": "NH1" <-> "NH2" Residue "L PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 189": "OE1" <-> "OE2" Residue "a TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 103": "OD1" <-> "OD2" Residue "A ARG 9": "NH1" <-> "NH2" Residue "A ASP 33": "OD1" <-> "OD2" Residue "A TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 37": "NH1" <-> "NH2" Residue "A TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 80": "OE1" <-> "OE2" Residue "A GLU 117": "OE1" <-> "OE2" Residue "A TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 149": "NH1" <-> "NH2" Residue "A ASP 161": "OD1" <-> "OD2" Residue "A ARG 190": "NH1" <-> "NH2" Residue "A ARG 193": "NH1" <-> "NH2" Residue "A ARG 200": "NH1" <-> "NH2" Residue "B PHE 46": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 113": "OE1" <-> "OE2" Residue "B PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 145": "OE1" <-> "OE2" Residue "B GLU 147": "OE1" <-> "OE2" Residue "B TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 190": "OE1" <-> "OE2" Residue "B GLU 197": "OE1" <-> "OE2" Residue "B GLU 213": "OE1" <-> "OE2" Residue "B TYR 314": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 369": "NH1" <-> "NH2" Residue "B PHE 379": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 386": "OD1" <-> "OD2" Residue "C ARG 3": "NH1" <-> "NH2" Residue "C GLU 14": "OE1" <-> "OE2" Residue "C GLU 54": "OE1" <-> "OE2" Residue "C GLU 117": "OE1" <-> "OE2" Residue "C TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 147": "OE1" <-> "OE2" Residue "C GLU 164": "OE1" <-> "OE2" Residue "C TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 211": "OE1" <-> "OE2" Residue "C ARG 326": "NH1" <-> "NH2" Residue "C GLU 337": "OE1" <-> "OE2" Residue "C GLU 345": "OE1" <-> "OE2" Residue "D ARG 15": "NH1" <-> "NH2" Residue "D PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 22": "NH1" <-> "NH2" Residue "D TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 72": "OD1" <-> "OD2" Residue "D TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 136": "OE1" <-> "OE2" Residue "D ASP 137": "OD1" <-> "OD2" Residue "D PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 184": "OD1" <-> "OD2" Residue "D GLU 193": "OE1" <-> "OE2" Residue "D TYR 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 210": "OE1" <-> "OE2" Residue "D ASP 214": "OD1" <-> "OD2" Residue "D GLU 221": "OE1" <-> "OE2" Residue "D PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 257": "OE1" <-> "OE2" Residue "E ASP 14": "OD1" <-> "OD2" Residue "E PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 60": "OD1" <-> "OD2" Residue "E PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 99": "OE1" <-> "OE2" Residue "E PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 24": "OE1" <-> "OE2" Residue "F ARG 30": "NH1" <-> "NH2" Residue "F GLU 59": "OE1" <-> "OE2" Residue "F TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 78": "OE1" <-> "OE2" Residue "F ARG 100": "NH1" <-> "NH2" Residue "F ARG 110": "NH1" <-> "NH2" Residue "F TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F 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 233": "OE1" <-> "OE2" Residue "F GLU 234": "OE1" <-> "OE2" Residue "G TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 54": "OE1" <-> "OE2" Residue "G ASP 83": "OD1" <-> "OD2" Residue "G GLU 100": "OE1" <-> "OE2" Residue "G GLU 112": "OE1" <-> "OE2" Residue "G ASP 156": "OD1" <-> "OD2" Residue "G ASP 158": "OD1" <-> "OD2" Residue "G PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 204": "NH1" <-> "NH2" Residue "G ASP 207": "OD1" <-> "OD2" Residue "G PHE 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 227": "OD1" <-> "OD2" Residue "H TYR 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 11": "OE1" <-> "OE2" Residue "H GLU 14": "OE1" <-> "OE2" Residue "H ARG 23": "NH1" <-> "NH2" Residue "H PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 86": "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 107": "OD1" <-> "OD2" Residue "H PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 142": "OD1" <-> "OD2" Residue "H ASP 153": "OD1" <-> "OD2" Residue "H ARG 166": "NH1" <-> "NH2" Residue "H ARG 168": "NH1" <-> "NH2" Residue "H ARG 173": "NH1" <-> "NH2" Residue "H ASP 177": "OD1" <-> "OD2" Residue "H TYR 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 11": "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 63": "OE1" <-> "OE2" Residue "J GLU 77": "OE1" <-> "OE2" Residue "J GLU 81": "OE1" <-> "OE2" Residue "J TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 93": "OD1" <-> "OD2" Residue "J ASP 111": "OD1" <-> "OD2" Residue "J PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 158": "OD1" <-> "OD2" Residue "J ASP 173": "OD1" <-> "OD2" Residue "K ARG 34": "NH1" <-> "NH2" Residue "K PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 71": "OE1" <-> "OE2" Residue "K ASP 77": "OD1" <-> "OD2" Residue "K PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 131": "OD1" <-> "OD2" Residue "K GLU 137": "OE1" <-> "OE2" Residue "K ASP 138": "OD1" <-> "OD2" Residue "K ASP 139": "OD1" <-> "OD2" Residue "K PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 153": "OE1" <-> "OE2" Residue "K TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 170": "NH1" <-> "NH2" Residue "K PHE 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 183": "OD1" <-> "OD2" Residue "K ASP 184": "OD1" <-> "OD2" Residue "K ARG 240": "NH1" <-> "NH2" Residue "K TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 277": "NH1" <-> "NH2" Residue "K ARG 285": "NH1" <-> "NH2" Residue "K ASP 299": "OD1" <-> "OD2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ASP 40": "OD1" <-> "OD2" Residue "M ARG 108": "NH1" <-> "NH2" Residue "M GLU 116": "OE1" <-> "OE2" Residue "N ARG 20": "NH1" <-> "NH2" Residue "N TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 103": "OE1" <-> "OE2" Residue "N GLU 104": "OE1" <-> "OE2" Residue "N ASP 124": "OD1" <-> "OD2" Residue "N ARG 188": "NH1" <-> "NH2" Residue "N ARG 193": "NH1" <-> "NH2" Residue "N TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 54": "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 166": "OE1" <-> "OE2" Residue "O TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 187": "OE1" <-> "OE2" Residue "O ASP 189": "OD1" <-> "OD2" 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 GLU 103": "OE1" <-> "OE2" Residue "P ARG 126": "NH1" <-> "NH2" Residue "P TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 140": "OE1" <-> "OE2" Residue "P ARG 181": "NH1" <-> "NH2" Residue "Q TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 92": "NH1" <-> "NH2" Residue "Q PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 148": "OE1" <-> "OE2" Residue "R ARG 5": "NH1" <-> "NH2" Residue "R ARG 62": "NH1" <-> "NH2" Residue "R GLU 72": "OE1" <-> "OE2" Residue "R GLU 86": "OE1" <-> "OE2" Residue "R ARG 104": "NH1" <-> "NH2" Residue "R ARG 110": "NH1" <-> "NH2" Residue "R ASP 111": "OD1" <-> "OD2" Residue "S PHE 4": "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 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 96": "OD1" <-> "OD2" Residue "S ASP 109": "OD1" <-> "OD2" Residue "S ARG 117": "NH1" <-> "NH2" Residue "S PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 134": "OD1" <-> "OD2" Residue "S TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 38": "OD1" <-> "OD2" Residue "T TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "U ASP 18": "OD1" <-> "OD2" Residue "U ASP 39": "OD1" <-> "OD2" Residue "U PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 113": "OE1" <-> "OE2" Residue "V PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 32": "NH1" <-> "NH2" Residue "V ASP 56": "OD1" <-> "OD2" Residue "V ARG 70": "NH1" <-> "NH2" Residue "V ARG 88": "NH1" <-> "NH2" Residue "V TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 97": "OD1" <-> "OD2" Residue "W ASP 16": "OD1" <-> "OD2" Residue "W ASP 28": "OD1" <-> "OD2" Residue "W ARG 31": "NH1" <-> "NH2" Residue "W GLU 32": "OE1" <-> "OE2" Residue "W ASP 35": "OD1" <-> "OD2" Residue "W TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 47": "OD1" <-> "OD2" Residue "W ARG 49": "NH1" <-> "NH2" Residue "W ARG 57": "NH1" <-> "NH2" Residue "W ARG 81": "NH1" <-> "NH2" Residue "W GLU 82": "OE1" <-> "OE2" Residue "W GLU 83": "OE1" <-> "OE2" Residue "W GLU 84": "OE1" <-> "OE2" Residue "W PHE 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 154": "OD1" <-> "OD2" Residue "W ARG 166": "NH1" <-> "NH2" Residue "W GLU 170": "OE1" <-> "OE2" Residue "W GLU 193": "OE1" <-> "OE2" Residue "W ASP 196": "OD1" <-> "OD2" Residue "W ARG 198": "NH1" <-> "NH2" Residue "W TYR 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 224": "OD1" <-> "OD2" Residue "X GLU 70": "OE1" <-> "OE2" Residue "X GLU 77": "OE1" <-> "OE2" Residue "X ASP 78": "OD1" <-> "OD2" Residue "X GLU 101": "OE1" <-> "OE2" Residue "X GLU 104": "OE1" <-> "OE2" Residue "X TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 125": "NH1" <-> "NH2" Residue "X ASP 129": "OD1" <-> "OD2" Residue "X TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 138": "NH1" <-> "NH2" Residue "X TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 7": "OD1" <-> "OD2" Residue "Y TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 38": "OE1" <-> "OE2" Residue "Y ARG 52": "NH1" <-> "NH2" Residue "Y TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 121": "NH1" <-> "NH2" Residue "Z PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 47": "OE1" <-> "OE2" Residue "Z PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 84": "NH1" <-> "NH2" Residue "Z PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 135": "NH1" <-> "NH2" Residue "Z PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 7": "OD1" <-> "OD2" Residue "b ARG 24": "NH1" <-> "NH2" Residue "b ARG 27": "NH1" <-> "NH2" Residue "b ARG 34": "NH1" <-> "NH2" Residue "b ARG 43": "NH1" <-> "NH2" Residue "b GLU 55": "OE1" <-> "OE2" Residue "b GLU 59": "OE1" <-> "OE2" Residue "b PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 79": "NH1" <-> "NH2" Residue "b ARG 110": "NH1" <-> "NH2" Residue "b ARG 114": "NH1" <-> "NH2" Residue "b PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 135": "NH1" <-> "NH2" Residue "b ARG 144": "NH1" <-> "NH2" Residue "b ARG 154": "NH1" <-> "NH2" Residue "b ASP 164": "OD1" <-> "OD2" Residue "b ASP 193": "OD1" <-> "OD2" Residue "b PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 255": "OD1" <-> "OD2" Residue "b PHE 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 300": "OE1" <-> "OE2" Residue "b ARG 302": "NH1" <-> "NH2" Residue "b GLU 325": "OE1" <-> "OE2" Residue "b ARG 332": "NH1" <-> "NH2" Residue "b ASP 370": "OD1" <-> "OD2" Residue "b PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 380": "OE1" <-> "OE2" Residue "b ASP 389": "OD1" <-> "OD2" Residue "b ASP 401": "OD1" <-> "OD2" Residue "b TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 437": "OD1" <-> "OD2" Residue "b PHE 444": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 448": "OE1" <-> "OE2" Residue "b TYR 469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 481": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 482": "OE1" <-> "OE2" Residue "b GLU 485": "OE1" <-> "OE2" Residue "b ASP 488": "OD1" <-> "OD2" Residue "b GLU 506": "OE1" <-> "OE2" Residue "b ARG 510": "NH1" <-> "NH2" Residue "c ARG 52": "NH1" <-> "NH2" Residue "c GLU 57": "OE1" <-> "OE2" Residue "c TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 35": "OE1" <-> "OE2" Residue "d ASP 47": "OD1" <-> "OD2" Residue "d ASP 48": "OD1" <-> "OD2" Residue "d GLU 54": "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 "d ASP 84": "OD1" <-> "OD2" Residue "d PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 110": "OE1" <-> "OE2" Residue "e PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 83": "OE1" <-> "OE2" Residue "e TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 33": "OE1" <-> "OE2" Residue "f ARG 48": "NH1" <-> "NH2" Residue "f GLU 58": "OE1" <-> "OE2" Residue "f ARG 60": "NH1" <-> "NH2" Residue "f PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 96": "OE1" <-> "OE2" Residue "g GLU 107": "OE1" <-> "OE2" Residue "g GLU 110": "OE1" <-> "OE2" Residue "h GLU 15": "OE1" <-> "OE2" Residue "h GLU 30": "OE1" <-> "OE2" Residue "h TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 105": "NH1" <-> "NH2" Residue "i GLU 46": "OE1" <-> "OE2" Residue "i ASP 59": "OD1" <-> "OD2" Residue "i PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 89": "OE1" <-> "OE2" Residue "j PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 63": "NH1" <-> "NH2" Residue "k GLU 4": "OE1" <-> "OE2" Residue "k ASP 7": "OD1" <-> "OD2" Residue "k GLU 13": "OE1" <-> "OE2" Residue "k PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 58": "OD1" <-> "OD2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m GLU 14": "OE1" <-> "OE2" Residue "m ASP 16": "OD1" <-> "OD2" Residue "m GLU 27": "OE1" <-> "OE2" Residue "m TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 74": "OD1" <-> "OD2" Residue "m ARG 76": "NH1" <-> "NH2" Residue "m ARG 82": "NH1" <-> "NH2" Residue "m TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 110": "NH1" <-> "NH2" Residue "m GLU 119": "OE1" <-> "OE2" Residue "m ASP 122": "OD1" <-> "OD2" Residue "m ARG 147": "NH1" <-> "NH2" Residue "m ARG 149": "NH1" <-> "NH2" Residue "m ARG 151": "NH1" <-> "NH2" Residue "m TYR 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 178": "OD1" <-> "OD2" Residue "m ASP 189": "OD1" <-> "OD2" Residue "m PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 223": "OD1" <-> "OD2" Residue "m ARG 238": "NH1" <-> "NH2" Residue "m GLU 243": "OE1" <-> "OE2" Residue "m GLU 249": "OE1" <-> "OE2" Residue "m GLU 380": "OE1" <-> "OE2" Residue "m PHE 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 423": "OD1" <-> "OD2" Residue "m ARG 437": "NH1" <-> "NH2" Residue "m GLU 443": "OE1" <-> "OE2" Residue "m GLU 446": "OE1" <-> "OE2" Residue "m ASP 456": "OD1" <-> "OD2" Residue "m ARG 459": "NH1" <-> "NH2" Residue "m PHE 465": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 470": "OE1" <-> "OE2" Residue "n ARG 2": "NH1" <-> "NH2" Residue "n ARG 13": "NH1" <-> "NH2" Residue "n ARG 18": "NH1" <-> "NH2" Residue "n ARG 34": "NH1" <-> "NH2" Residue "n PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 45": "OE1" <-> "OE2" Residue "n PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 74": "OE1" <-> "OE2" Residue "n ARG 88": "NH1" <-> "NH2" Residue "n ARG 92": "NH1" <-> "NH2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 104": "NH1" <-> "NH2" Residue "n GLU 106": "OE1" <-> "OE2" Residue "n GLU 107": "OE1" <-> "OE2" Residue "n ARG 109": "NH1" <-> "NH2" Residue "n TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 115": "OD1" <-> "OD2" Residue "n GLU 120": "OE1" <-> "OE2" Residue "n TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 131": "OD1" <-> "OD2" Residue "n ASP 134": "OD1" <-> "OD2" Residue "n PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 174": "NH1" <-> "NH2" Residue "n TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 207": "OE1" <-> "OE2" Residue "n ASP 214": "OD1" <-> "OD2" Residue "n PHE 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 360": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 369": "NH1" <-> "NH2" Residue "n ASP 374": "OD1" <-> "OD2" Residue "n GLU 377": "OE1" <-> "OE2" Residue "n ARG 414": "NH1" <-> "NH2" Residue "n ARG 424": "NH1" <-> "NH2" Residue "n TYR 426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 434": "OD1" <-> "OD2" Residue "n TYR 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 97": "NH1" <-> "NH2" Residue "o PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 121": "NH1" <-> "NH2" Residue "o TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 138": "OE1" <-> "OE2" Residue "o TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 174": "OE1" <-> "OE2" Residue "o TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 186": "OE1" <-> "OE2" Residue "o GLU 205": "OE1" <-> "OE2" Residue "o GLU 206": "OE1" <-> "OE2" Residue "o ARG 207": "NH1" <-> "NH2" Residue "p ARG 36": "NH1" <-> "NH2" Residue "p TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 203": "NH1" <-> "NH2" Residue "q PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 248": "NH1" <-> "NH2" Residue "q GLU 249": "OE1" <-> "OE2" Residue "q ASP 250": "OD1" <-> "OD2" Residue "q ARG 252": "NH1" <-> "NH2" Residue "q GLU 256": "OE1" <-> "OE2" Residue "q ARG 263": "NH1" <-> "NH2" Residue "q ASP 270": "OD1" <-> "OD2" Residue "q TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 392": "OE1" <-> "OE2" Residue "q GLU 395": "OE1" <-> "OE2" Residue "q PHE 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 412": "OE1" <-> "OE2" Residue "q TYR 417": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 421": "NH1" <-> "NH2" Residue "q GLU 430": "OE1" <-> "OE2" Residue "q ARG 432": "NH1" <-> "NH2" Residue "q TYR 441": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 447": "OE1" <-> "OE2" Residue "q ASP 453": "OD1" <-> "OD2" Residue "q PHE 454": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 9": "NH1" <-> "NH2" Residue "r ASP 19": "OD1" <-> "OD2" Residue "r GLU 28": "OE1" <-> "OE2" Residue "r ARG 30": "NH1" <-> "NH2" Residue "r GLU 31": "OE1" <-> "OE2" Residue "r TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 95": "OE1" <-> "OE2" Residue "r ARG 126": "NH1" <-> "NH2" Residue "r ARG 149": "NH1" <-> "NH2" Residue "r PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 227": "OE1" <-> "OE2" Residue "r GLU 248": "OE1" <-> "OE2" Residue "r ARG 251": "NH1" <-> "NH2" Residue "t PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 74": "NH1" <-> "NH2" Residue "t ARG 77": "NH1" <-> "NH2" Residue "t ARG 130": "NH1" <-> "NH2" Residue "t GLU 131": "OE1" <-> "OE2" Residue "t ASP 136": "OD1" <-> "OD2" Residue "t ARG 146": "NH1" <-> "NH2" Residue "t ARG 148": "NH1" <-> "NH2" Residue "t PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 205": "NH1" <-> "NH2" Residue "t ARG 211": "NH1" <-> "NH2" Residue "t ARG 213": "NH1" <-> "NH2" Residue "t GLU 219": "OE1" <-> "OE2" Residue "t GLU 236": "OE1" <-> "OE2" Residue "t ASP 241": "OD1" <-> "OD2" Residue "t GLU 248": "OE1" <-> "OE2" Residue "t GLU 259": "OE1" <-> "OE2" Residue "t PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 293": "OE1" <-> "OE2" Residue "t ARG 299": "NH1" <-> "NH2" Residue "t ASP 315": "OD1" <-> "OD2" Residue "u ARG 2": "NH1" <-> "NH2" Residue "u ARG 23": "NH1" <-> "NH2" Residue "u ARG 33": "NH1" <-> "NH2" Residue "u ARG 43": "NH1" <-> "NH2" Residue "u ARG 44": "NH1" <-> "NH2" Residue "u PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 56": "NH1" <-> "NH2" Residue "u ASP 66": "OD1" <-> "OD2" Residue "u ARG 75": "NH1" <-> "NH2" Residue "u ARG 80": "NH1" <-> "NH2" Residue "u ARG 83": "NH1" <-> "NH2" Residue "u ARG 105": "NH1" <-> "NH2" Residue "u PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 111": "NH1" <-> "NH2" Residue "u ARG 113": "NH1" <-> "NH2" Residue "u GLU 117": "OE1" <-> "OE2" Residue "u PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 122": "NH1" <-> "NH2" Residue "u GLU 138": "OE1" <-> "OE2" Residue "v PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 56": "OD1" <-> "OD2" Residue "v PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 71": "OD1" <-> "OD2" Residue "v GLU 76": "OE1" <-> "OE2" Residue "v PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 192": "OD1" <-> "OD2" Residue "v GLU 194": "OE1" <-> "OE2" Residue "v PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 212": "OD1" <-> "OD2" Residue "v ASP 231": "OD1" <-> "OD2" Residue "v GLU 247": "OE1" <-> "OE2" Residue "v ASP 266": "OD1" <-> "OD2" Residue "v ASP 270": "OD1" <-> "OD2" Residue "v ASP 298": "OD1" <-> "OD2" Residue "w ASP 56": "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 TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 175": "OD1" <-> "OD2" Residue "x PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 43": "OD1" <-> "OD2" Residue "x ASP 207": "OD1" <-> "OD2" Residue "x ASP 223": "OD1" <-> "OD2" Residue "x ASP 264": "OD1" <-> "OD2" Residue "x TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 340": "OD1" <-> "OD2" Residue "x GLU 358": "OE1" <-> "OE2" Residue "x GLU 371": "OE1" <-> "OE2" Residue "x PHE 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 416": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 430": "OD1" <-> "OD2" Residue "x ASP 472": "OD1" <-> "OD2" Residue "x ASP 487": "OD1" <-> "OD2" Residue "x TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 8": "OE1" <-> "OE2" Residue "y TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 44": "OD1" <-> "OD2" Residue "y ARG 85": "NH1" <-> "NH2" Residue "y GLU 99": "OE1" <-> "OE2" Residue "y ARG 100": "NH1" <-> "NH2" Residue "y TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 122": "OD1" <-> "OD2" Residue "y GLU 124": "OE1" <-> "OE2" Residue "y GLU 126": "OE1" <-> "OE2" Residue "y ASP 209": "OD1" <-> "OD2" Residue "y ASP 226": "OD1" <-> "OD2" Residue "y GLU 230": "OE1" <-> "OE2" Residue "y ASP 238": "OD1" <-> "OD2" 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 ASP 35": "OD1" <-> "OD2" Residue "z GLU 47": "OE1" <-> "OE2" Residue "z GLU 53": "OE1" <-> "OE2" Time to flip residues: 0.18s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 147931 Number of models: 1 Model: "" Number of chains: 58 Chain: "L" Number of atoms: 1484 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1484 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'TRANS': 176} 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: "A" Number of atoms: 1492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 193, 1492 Classifications: {'peptide': 193} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 183} 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: 2576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 336, 2576 Classifications: {'peptide': 336} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 319} Chain breaks: 1 Chain: "D" Number of atoms: 2197 Number of conformers: 1 Conformer: "" Number of residues, atoms: 274, 2197 Classifications: {'peptide': 274} Link IDs: {'CIS': 2, 'PTRANS': 10, 'TRANS': 261} 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: 1775 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 1775 Classifications: {'peptide': 227} Link IDs: {'CIS': 1, 'PTRANS': 12, 'TRANS': 213} Chain: "H" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1493 Classifications: {'peptide': 188} Link IDs: {'PTRANS': 4, 'TRANS': 183} Chain: "J" Number of atoms: 1336 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1336 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 4, 'TRANS': 162} Chain: "K" Number of atoms: 2044 Number of conformers: 1 Conformer: "" Number of residues, atoms: 253, 2044 Classifications: {'peptide': 253} Link IDs: {'CIS': 1, 'PTRANS': 9, 'TRANS': 242} Chain breaks: 1 Chain: "M" Number of atoms: 1059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1059 Classifications: {'peptide': 137} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 131} Chain: "N" Number of atoms: 1720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1720 Classifications: {'peptide': 203} Link IDs: {'PTRANS': 7, 'TRANS': 195} Chain: "O" Number of atoms: 1555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1555 Classifications: {'peptide': 197} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 188} Chain: "P" Number of atoms: 1442 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1442 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 5, 'TRANS': 177} Chain: "Q" Number of atoms: 1035 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1035 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 7, 'TRANS': 126} Chain: "R" Number of atoms: 1258 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1258 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 2, 'TRANS': 153} Chain: "S" Number of atoms: 1437 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1437 Classifications: {'peptide': 171} Link IDs: {'CIS': 2, 'PTRANS': 7, 'TRANS': 161} Chain: "T" Number of atoms: 943 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 943 Classifications: {'peptide': 119} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 112} Chain breaks: 1 Chain: "U" Number of atoms: 826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 826 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 3, 'TRANS': 100} Chain: "V" Number of atoms: 1003 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1003 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "W" Number of atoms: 1885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1885 Classifications: {'peptide': 234} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 222} Chain: "X" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1100 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 6, 'TRANS': 134} Chain: "Y" Number of atoms: 993 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 993 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain: "Z" Number of atoms: 1092 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1092 Classifications: {'peptide': 135} Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 127} Chain: "b" Number of atoms: 4137 Number of conformers: 1 Conformer: "" Number of residues, atoms: 509, 4137 Classifications: {'peptide': 509} Link IDs: {'CIS': 1, 'PTRANS': 23, 'TRANS': 484} 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: 856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 856 Classifications: {'peptide': 105} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 100} Chain: "e" Number of atoms: 1007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1007 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 5, 'TRANS': 119} Chain: "f" Number of atoms: 850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 850 Classifications: {'peptide': 106} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 101} Chain: "g" Number of atoms: 881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 881 Classifications: {'peptide': 112} Link IDs: {'PTRANS': 4, 'TRANS': 107} Chain: "h" Number of atoms: 969 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 969 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 4, 'TRANS': 114} Chain: "i" Number of atoms: 771 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 771 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 3, 'TRANS': 95} Chain: "j" Number of atoms: 670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 670 Classifications: {'peptide': 85} Link IDs: {'PCIS': 1, 'PTRANS': 1, 'TRANS': 82} Chain: "k" Number of atoms: 604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 604 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 3, 'TRANS': 72} Chain: "m" Number of atoms: 3774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 469, 3774 Classifications: {'peptide': 469} Link IDs: {'CIS': 6, 'PTRANS': 22, 'TRANS': 440} Chain breaks: 1 Chain: "n" Number of atoms: 2988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 366, 2988 Classifications: {'peptide': 366} Link IDs: {'CIS': 3, 'PCIS': 1, 'PTRANS': 19, 'TRANS': 342} Chain breaks: 2 Chain: "o" Number of atoms: 1064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1064 Classifications: {'peptide': 129} Link IDs: {'CIS': 2, 'PTRANS': 3, 'TRANS': 123} Chain: "p" Number of atoms: 694 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 694 Classifications: {'peptide': 91} Link IDs: {'TRANS': 90} Chain: "q" Number of atoms: 1313 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1313 Classifications: {'peptide': 158} Link IDs: {'PTRANS': 6, 'TRANS': 151} Chain breaks: 1 Chain: "r" Number of atoms: 1860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1860 Classifications: {'peptide': 230} Link IDs: {'PTRANS': 10, 'TRANS': 219} Chain breaks: 2 Chain: "t" Number of atoms: 2306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2306 Classifications: {'peptide': 287} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 9, 'TRANS': 275} Chain breaks: 1 Chain: "u" Number of atoms: 1196 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1196 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 5, 'TRANS': 136} Chain: "v" Number of atoms: 2318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2318 Classifications: {'peptide': 287} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 273} Chain breaks: 1 Chain: "w" Number of atoms: 1448 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1448 Classifications: {'peptide': 182} Link IDs: {'CIS': 1, 'PTRANS': 12, 'TRANS': 168} Chain breaks: 1 Chain: "x" Number of atoms: 3807 Number of conformers: 1 Conformer: "" Number of residues, atoms: 488, 3807 Classifications: {'peptide': 488} Link IDs: {'CIS': 1, 'PTRANS': 25, 'TRANS': 461} Chain breaks: 5 Chain: "y" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1849 Classifications: {'peptide': 244} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 234} Chain: "z" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 444 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain: "1" Number of atoms: 65427 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3058, 65427 Classifications: {'RNA': 3058} Modifications used: {'rna2p_pur': 344, 'rna2p_pyr': 262, 'rna3p_pur': 1357, 'rna3p_pyr': 1095} Link IDs: {'rna2p': 606, 'rna3p': 2451} Chain breaks: 9 Chain: "2" Number of atoms: 3353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 3353 Classifications: {'RNA': 158} Modifications used: {'rna2p_pur': 17, 'rna2p_pyr': 16, 'rna3p_pur': 61, 'rna3p_pyr': 64} Link IDs: {'rna2p': 32, 'rna3p': 125} Chain: "3" Number of atoms: 2579 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 2579 Classifications: {'RNA': 121} Modifications used: {'rna2p_pur': 6, 'rna2p_pyr': 7, 'rna3p_pur': 57, 'rna3p_pyr': 51} Link IDs: {'rna2p': 12, 'rna3p': 108} Chain: "6" Number of atoms: 1370 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 1370 Classifications: {'RNA': 65} Modifications used: {'rna2p_pur': 8, 'rna2p_pyr': 17, 'rna3p_pur': 21, 'rna3p_pyr': 19} Link IDs: {'rna2p': 24, 'rna3p': 40} Chain breaks: 1 Chain: "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 48934 SG CYS j 19 162.604 110.364 184.174 1.00 12.34 S ATOM 48959 SG CYS j 22 163.944 108.000 181.715 1.00 7.83 S ATOM 49059 SG CYS j 34 160.375 109.422 181.283 1.00 6.06 S ATOM 49077 SG CYS j 37 161.168 106.764 183.895 1.00 6.90 S ATOM 58208 SG CYS p 39 120.740 162.059 200.440 1.00 5.52 S ATOM 58231 SG CYS p 42 122.361 164.547 201.932 1.00 5.93 S ATOM 58340 SG CYS p 57 124.002 162.984 198.564 1.00 8.20 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: 54.08, per 1000 atoms: 0.37 Number of scatterers: 147931 At special positions: 0 Unit cell: (236.225, 233.478, 324.122, 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 189 16.00 P 3408 15.00 Mg 2 11.99 O 37216 8.00 N 26976 7.00 C 80137 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=2.05 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=2.03 Simple disulfide: pdb=" SG CYS u 9 " - pdb=" SG CYS u 32 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 51.70 Conformation dependent library (CDL) restraints added in 10.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN j 100 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 22 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 19 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 34 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 37 " pdb=" ZN p 501 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 39 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 57 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 42 " Number of angles added : 6 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17714 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: 313 helices and 89 sheets defined 42.4% alpha, 13.9% beta 952 base pairs and 1633 stacking pairs defined. Time for finding SS restraints: 75.84 Creating SS restraints... Processing helix chain 'L' and resid 27 through 47 removed outlier: 3.764A pdb=" N VAL L 33 " --> pdb=" O ALA L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 84 removed outlier: 3.850A pdb=" N VAL L 80 " --> pdb=" O THR L 76 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LYS L 81 " --> pdb=" O LEU L 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 86 through 94 removed outlier: 4.178A pdb=" N ARG L 91 " --> pdb=" O ALA L 87 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N THR L 92 " --> pdb=" O ALA L 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 124 removed outlier: 3.775A pdb=" N GLU L 118 " --> pdb=" O GLN L 114 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N TYR L 119 " --> pdb=" O ARG L 115 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLN L 120 " --> pdb=" O LEU L 116 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER L 121 " --> pdb=" O LYS L 117 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N ILE L 124 " --> pdb=" O GLN L 120 " (cutoff:3.500A) Processing helix chain 'L' and resid 140 through 146 removed outlier: 3.938A pdb=" N THR L 144 " --> pdb=" O SER L 140 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N PHE L 145 " --> pdb=" O ALA L 141 " (cutoff:3.500A) Proline residue: L 146 - end of helix No H-bonds generated for 'chain 'L' and resid 140 through 146' Processing helix chain 'L' and resid 165 through 180 removed outlier: 5.879A pdb=" N THR L 169 " --> pdb=" O SER L 165 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N LEU L 170 " --> pdb=" O ALA L 166 " (cutoff:3.500A) Processing helix chain 'L' and resid 181 through 193 removed outlier: 5.155A pdb=" N ALA L 193 " --> pdb=" O GLU L 189 " (cutoff:3.500A) Processing helix chain 'a' and resid 74 through 83 removed outlier: 4.288A pdb=" N LEU a 78 " --> pdb=" O ASN a 74 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N TRP a 79 " --> pdb=" O LEU a 75 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N THR a 80 " --> pdb=" O ASP a 76 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N LEU a 81 " --> pdb=" O LYS a 77 " (cutoff:3.500A) removed outlier: 5.273A 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: 4.433A pdb=" N ASP a 88 " --> pdb=" O GLU a 84 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N GLN a 89 " --> pdb=" O ASP a 85 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N LYS a 92 " --> pdb=" O ASP a 88 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N SER a 93 " --> pdb=" O GLN a 89 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ALA a 94 " --> pdb=" O TYR a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 103 through 108 Processing helix chain 'a' and resid 131 through 142 Processing helix chain 'A' and resid 33 through 39 Processing helix chain 'A' and resid 181 through 193 removed outlier: 3.549A pdb=" N ALA A 185 " --> pdb=" O LYS A 181 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N LEU A 191 " --> pdb=" O HIS A 187 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N LYS A 192 " --> pdb=" O LYS A 188 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ARG A 193 " --> pdb=" O TYR A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 8 through 13 removed outlier: 4.448A pdb=" N GLY A 11 " --> pdb=" O GLN A 8 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ALA A 12 " --> pdb=" O ARG A 9 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLY A 13 " --> pdb=" O LYS A 10 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 8 through 13' Processing helix chain 'B' and resid 111 through 120 removed outlier: 3.548A pdb=" N LYS B 115 " --> pdb=" O SER B 111 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N TYR B 119 " --> pdb=" O LYS B 115 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N LYS B 120 " --> pdb=" O ARG B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 130 through 139 removed outlier: 3.780A pdb=" N TYR B 137 " --> pdb=" O TYR B 133 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA B 138 " --> pdb=" O SER B 134 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N GLN B 139 " --> pdb=" O ALA B 135 " (cutoff:3.500A) Processing helix chain 'B' and resid 141 through 155 removed outlier: 5.895A pdb=" N GLU B 145 " --> pdb=" O GLY B 141 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ARG B 146 " --> pdb=" O ALA B 142 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N TYR B 154 " --> pdb=" O ARG B 150 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ALA B 155 " --> pdb=" O ILE B 151 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 170 removed outlier: 4.394A pdb=" N THR B 169 " --> pdb=" O GLN B 165 " (cutoff:3.500A) Proline residue: B 170 - end of helix No H-bonds generated for 'chain 'B' and resid 165 through 170' Processing helix chain 'B' and resid 187 through 199 removed outlier: 3.567A pdb=" N LYS B 191 " --> pdb=" O SER B 187 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N PHE B 199 " --> pdb=" O ALA B 195 " (cutoff:3.500A) Processing helix chain 'B' and resid 204 through 209 removed outlier: 4.287A pdb=" N VAL B 208 " --> pdb=" O ALA B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 233 removed outlier: 3.500A pdb=" N TRP B 233 " --> pdb=" O VAL B 229 " (cutoff:3.500A) Processing helix chain 'B' and resid 347 through 352 removed outlier: 4.108A pdb=" N LEU B 351 " --> pdb=" O SER B 347 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU B 352 " --> pdb=" O ARG B 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 347 through 352' Processing helix chain 'B' and resid 372 through 381 Processing helix chain 'C' and resid 31 through 46 removed outlier: 3.684A pdb=" N SER C 41 " --> pdb=" O THR C 37 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASN C 45 " --> pdb=" O SER C 41 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N LYS C 46 " --> pdb=" O VAL C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 114 through 132 removed outlier: 4.253A pdb=" N THR C 129 " --> pdb=" O ALA C 125 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ALA C 130 " --> pdb=" O ILE C 126 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N VAL C 131 " --> pdb=" O ALA C 127 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N ALA C 132 " --> pdb=" O ALA C 128 " (cutoff:3.500A) Processing helix chain 'C' and resid 133 through 139 removed outlier: 3.514A pdb=" N ARG C 138 " --> pdb=" O LEU C 134 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N GLY C 139 " --> pdb=" O VAL C 135 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 159 removed outlier: 4.708A pdb=" N SER C 158 " --> pdb=" O THR C 154 " (cutoff:3.500A) removed outlier: 4.967A 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: 4.106A pdb=" N ALA C 167 " --> pdb=" O LYS C 163 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N VAL C 172 " --> pdb=" O ALA C 168 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY C 173 " --> pdb=" O LEU C 169 " (cutoff:3.500A) Processing helix chain 'C' and resid 174 through 185 removed outlier: 3.520A pdb=" N LYS C 180 " --> pdb=" O SER C 176 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N VAL C 181 " --> pdb=" O ASP C 177 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N LEU C 182 " --> pdb=" O LEU C 178 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LYS C 183 " --> pdb=" O LEU C 179 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N SER C 184 " --> pdb=" O LYS C 180 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N LYS C 185 " --> pdb=" O VAL C 181 " (cutoff:3.500A) Processing helix chain 'C' and resid 190 through 196 removed outlier: 4.927A pdb=" N TYR C 194 " --> pdb=" O GLY C 190 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG C 195 " --> pdb=" O LYS C 191 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ASN C 196 " --> pdb=" O GLY C 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 190 through 196' Processing helix chain 'C' and resid 214 through 220 Processing helix chain 'C' and resid 234 through 240 removed outlier: 3.826A pdb=" N LEU C 238 " --> pdb=" O ASN C 234 " (cutoff:3.500A) Proline residue: C 240 - end of helix Processing helix chain 'C' and resid 251 through 262 removed outlier: 3.835A pdb=" N LEU C 258 " --> pdb=" O ALA C 254 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N ASP C 259 " --> pdb=" O PHE C 255 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N GLN C 260 " --> pdb=" O THR C 256 " (cutoff:3.500A) Processing helix chain 'C' and resid 285 through 292 removed outlier: 3.924A pdb=" N ASN C 291 " --> pdb=" O THR C 287 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 300 removed outlier: 3.904A pdb=" N ALA C 298 " --> pdb=" O GLU C 294 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE C 299 " --> pdb=" O ILE C 295 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N ARG C 300 " --> pdb=" O GLN C 296 " (cutoff:3.500A) Processing helix chain 'C' and resid 320 through 329 removed outlier: 4.102A pdb=" N ASN C 328 " --> pdb=" O LEU C 324 " (cutoff:3.500A) Proline residue: C 329 - end of helix Processing helix chain 'C' and resid 330 through 338 removed outlier: 3.705A pdb=" N ALA C 335 " --> pdb=" O ALA C 331 " (cutoff:3.500A) Processing helix chain 'C' and resid 352 through 361 removed outlier: 3.686A pdb=" N THR C 356 " --> pdb=" O ALA C 352 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU C 357 " --> pdb=" O ALA C 353 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LYS C 360 " --> pdb=" O THR C 356 " (cutoff:3.500A) Processing helix chain 'D' and resid 9 through 16 removed outlier: 4.798A pdb=" N PHE D 16 " --> pdb=" O TYR D 12 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 26 removed outlier: 4.478A pdb=" N GLY D 26 " --> pdb=" O ARG D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 39 removed outlier: 5.313A pdb=" N GLN D 39 " --> pdb=" O ARG D 35 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 87 removed outlier: 4.050A pdb=" N TYR D 86 " --> pdb=" O GLU D 82 " (cutoff:3.500A) Processing helix chain 'D' and resid 94 through 114 removed outlier: 3.623A pdb=" N GLY D 114 " --> pdb=" O LEU D 110 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 170 removed outlier: 3.581A pdb=" N GLY D 170 " --> pdb=" O ALA D 166 " (cutoff:3.500A) Processing helix chain 'D' and resid 191 through 201 removed outlier: 3.823A pdb=" N LEU D 195 " --> pdb=" O ASP D 191 " (cutoff:3.500A) Processing helix chain 'D' and resid 202 through 215 removed outlier: 4.792A pdb=" N ASP D 214 " --> pdb=" O GLU D 210 " (cutoff:3.500A) Processing helix chain 'D' and resid 216 through 223 removed outlier: 4.616A pdb=" N PHE D 223 " --> pdb=" O PHE D 219 " (cutoff:3.500A) Processing helix chain 'D' and resid 224 through 230 Processing helix chain 'D' and resid 232 through 251 removed outlier: 3.684A pdb=" N GLU D 245 " --> pdb=" O THR D 241 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ASP D 250 " --> pdb=" O ALA D 246 " (cutoff:3.500A) Proline residue: D 251 - end of helix Processing helix chain 'D' and resid 261 through 273 Processing helix chain 'D' and resid 278 through 292 Processing helix chain 'E' and resid 102 through 107 removed outlier: 4.204A pdb=" N PHE E 106 " --> pdb=" O ASN E 102 " (cutoff:3.500A) removed outlier: 4.066A 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: 3.546A pdb=" N VAL E 135 " --> pdb=" O LYS E 131 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ALA E 144 " --> pdb=" O VAL E 140 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLU E 148 " --> pdb=" O ALA E 144 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 162 removed outlier: 3.690A pdb=" N TYR E 158 " --> pdb=" O LEU E 154 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N SER E 162 " --> pdb=" O TYR E 158 " (cutoff:3.500A) Processing helix chain 'F' and resid 27 through 73 Processing helix chain 'F' and resid 96 through 107 Processing helix chain 'F' and resid 120 through 131 removed outlier: 4.041A pdb=" N GLU F 125 " --> pdb=" O LYS F 121 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N LEU F 126 " --> pdb=" O ALA F 122 " (cutoff:3.500A) Processing helix chain 'F' and resid 140 through 151 removed outlier: 3.673A pdb=" N ILE F 144 " --> pdb=" O SER F 140 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 173 removed outlier: 4.293A pdb=" N ILE F 169 " --> pdb=" O ASP F 165 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASN F 172 " --> pdb=" O ILE F 168 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 191 removed outlier: 4.134A pdb=" N VAL F 191 " --> pdb=" O GLU F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 194 through 203 removed outlier: 4.125A pdb=" N LEU F 202 " --> pdb=" O ALA F 198 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N TRP F 203 " --> pdb=" O ASN F 199 " (cutoff:3.500A) Processing helix chain 'F' and resid 235 through 244 removed outlier: 4.193A pdb=" N SER F 242 " --> pdb=" O LYS F 238 " (cutoff:3.500A) Processing helix chain 'G' and resid 53 through 70 removed outlier: 3.742A pdb=" N LEU G 69 " --> pdb=" O LEU G 65 " (cutoff:3.500A) removed outlier: 5.976A pdb=" N LYS G 70 " --> pdb=" O SER G 66 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 77 removed outlier: 4.506A pdb=" N ALA G 76 " --> pdb=" O PRO G 72 " (cutoff:3.500A) removed outlier: 3.789A 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 98 removed outlier: 3.535A pdb=" N LEU G 93 " --> pdb=" O GLU G 89 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LYS G 96 " --> pdb=" O LYS G 92 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N TYR G 97 " --> pdb=" O LEU G 93 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ARG G 98 " --> pdb=" O PHE G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 118 removed outlier: 4.621A pdb=" N ALA G 117 " --> pdb=" O ALA G 113 " (cutoff:3.500A) Processing helix chain 'G' and resid 135 through 146 removed outlier: 4.697A pdb=" N GLU G 144 " --> pdb=" O VAL G 140 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N ASN G 145 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N LYS G 146 " --> pdb=" O LEU G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 160 through 174 removed outlier: 4.923A pdb=" N PHE G 165 " --> pdb=" O GLU G 161 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N LEU G 166 " --> pdb=" O LEU G 162 " (cutoff:3.500A) Proline residue: G 167 - end of helix Processing helix chain 'G' and resid 182 through 191 removed outlier: 3.935A pdb=" N LEU G 186 " --> pdb=" O GLY G 182 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N LEU G 189 " --> pdb=" O ARG G 185 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL G 190 " --> pdb=" O LEU G 186 " (cutoff:3.500A) Processing helix chain 'G' and resid 207 through 227 removed outlier: 4.428A pdb=" N ASP G 224 " --> pdb=" O ALA G 220 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LYS G 225 " --> pdb=" O ASN G 221 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N TYR G 226 " --> pdb=" O PHE G 222 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N ASP G 227 " --> pdb=" O ALA G 223 " (cutoff:3.500A) Processing helix chain 'G' and resid 239 through 250 removed outlier: 3.824A pdb=" N GLN G 243 " --> pdb=" O GLY G 239 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 84 removed outlier: 4.943A pdb=" N VAL H 65 " --> pdb=" O GLY H 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS H 72 " --> pdb=" O LEU H 68 " (cutoff:3.500A) Processing helix chain 'H' and resid 150 through 166 removed outlier: 4.633A pdb=" N CYS H 165 " --> pdb=" O LEU H 161 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N ARG H 166 " --> pdb=" O GLN H 162 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 176 removed outlier: 3.609A pdb=" N PHE H 175 " --> pdb=" O ASP H 171 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N LEU H 176 " --> pdb=" O ILE H 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 171 through 176' Processing helix chain 'J' and resid 27 through 41 removed outlier: 4.537A pdb=" N THR J 31 " --> pdb=" O GLY J 27 " (cutoff:3.500A) Processing helix chain 'J' and resid 73 through 88 removed outlier: 3.712A pdb=" N LYS J 87 " --> pdb=" O GLY J 83 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU J 88 " --> pdb=" O LEU J 84 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 113 removed outlier: 4.830A pdb=" N LEU J 112 " --> pdb=" O GLU J 108 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLY J 113 " --> pdb=" O HIS J 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 108 through 113' Processing helix chain 'J' and resid 136 through 141 Processing helix chain 'J' and resid 155 through 167 removed outlier: 4.188A pdb=" N THR J 159 " --> pdb=" O THR J 155 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N LYS J 166 " --> pdb=" O TRP J 162 " (cutoff:3.500A) removed outlier: 5.300A pdb=" N TYR J 167 " --> pdb=" O PHE J 163 " (cutoff:3.500A) Processing helix chain 'K' and resid 34 through 50 removed outlier: 3.871A pdb=" N LYS K 50 " --> pdb=" O LYS K 46 " (cutoff:3.500A) Processing helix chain 'K' and resid 71 through 78 removed outlier: 4.491A pdb=" N ASP K 77 " --> pdb=" O GLU K 73 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LEU K 78 " --> pdb=" O LEU K 74 " (cutoff:3.500A) Processing helix chain 'K' and resid 105 through 118 Proline residue: K 109 - end of helix removed outlier: 4.627A pdb=" N GLU K 112 " --> pdb=" O LYS K 108 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N THR K 116 " --> pdb=" O GLU K 112 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ALA K 117 " --> pdb=" O ALA K 113 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N VAL K 118 " --> pdb=" O SER K 114 " (cutoff:3.500A) Processing helix chain 'K' and resid 130 through 135 removed outlier: 4.684A pdb=" N LYS K 134 " --> pdb=" O SER K 130 " (cutoff:3.500A) Processing helix chain 'K' and resid 136 through 148 removed outlier: 4.004A pdb=" N LEU K 140 " --> pdb=" O SER K 136 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER K 146 " --> pdb=" O ASP K 142 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N GLU K 147 " --> pdb=" O GLN K 143 " (cutoff:3.500A) Processing helix chain 'K' and resid 156 through 163 removed outlier: 3.660A pdb=" N LEU K 160 " --> pdb=" O CYS K 156 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LYS K 161 " --> pdb=" O GLY K 157 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL K 163 " --> pdb=" O ASP K 159 " (cutoff:3.500A) Processing helix chain 'K' and resid 166 through 177 removed outlier: 3.725A pdb=" N ARG K 170 " --> pdb=" O ALA K 166 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N GLN K 176 " --> pdb=" O ALA K 172 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N PHE K 177 " --> pdb=" O PHE K 173 " (cutoff:3.500A) Processing helix chain 'K' and resid 183 through 191 removed outlier: 4.711A pdb=" N THR K 188 " --> pdb=" O ASP K 184 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N SER K 189 " --> pdb=" O SER K 185 " (cutoff:3.500A) Proline residue: K 191 - end of helix Processing helix chain 'K' and resid 195 through 201 removed outlier: 3.823A pdb=" N TYR K 199 " --> pdb=" O GLY K 195 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LYS K 201 " --> pdb=" O LYS K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 218 through 231 removed outlier: 3.951A pdb=" N LEU K 222 " --> pdb=" O SER K 218 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N LYS K 228 " --> pdb=" O ASN K 224 " (cutoff:3.500A) Processing helix chain 'K' and resid 256 through 274 removed outlier: 5.032A pdb=" N ASP K 261 " --> pdb=" O GLU K 257 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LEU K 265 " --> pdb=" O ASP K 261 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N LYS K 272 " --> pdb=" O GLU K 268 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ALA K 273 " --> pdb=" O GLN K 269 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N TYR K 274 " --> pdb=" O LEU K 270 " (cutoff:3.500A) Processing helix chain 'K' and resid 294 through 305 removed outlier: 4.494A pdb=" N LEU K 298 " --> pdb=" O ASN K 294 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ASP K 299 " --> pdb=" O GLN K 295 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N GLU K 300 " --> pdb=" O ASP K 296 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N LEU K 301 " --> pdb=" O VAL K 297 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N GLU K 302 " --> pdb=" O LEU K 298 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ALA K 303 " --> pdb=" O ASP K 299 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N LYS K 305 " --> pdb=" O LEU K 301 " (cutoff:3.500A) Processing helix chain 'M' and resid 59 through 64 removed outlier: 4.543A pdb=" N VAL M 63 " --> pdb=" O ASN M 59 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N VAL M 64 " --> pdb=" O LEU M 60 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 59 through 64' Processing helix chain 'M' and resid 77 through 89 Processing helix chain 'M' and resid 90 through 98 removed outlier: 3.988A pdb=" N SER M 97 " --> pdb=" O LYS M 93 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N SER M 98 " --> pdb=" O TRP M 94 " (cutoff:3.500A) Processing helix chain 'M' and resid 99 through 112 removed outlier: 3.850A pdb=" N ALA M 111 " --> pdb=" O GLU M 107 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LEU M 112 " --> pdb=" O ARG M 108 " (cutoff:3.500A) Processing helix chain 'M' and resid 113 through 138 removed outlier: 3.801A pdb=" N THR M 130 " --> pdb=" O GLN M 126 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ALA M 136 " --> pdb=" O LYS M 132 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N LYS M 137 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ALA M 138 " --> pdb=" O ALA M 134 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 14 removed outlier: 3.926A pdb=" N ARG N 12 " --> pdb=" O GLU N 8 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS N 13 " --> pdb=" O GLU N 9 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N LYS N 14 " --> pdb=" O LEU N 10 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 34 removed outlier: 4.238A pdb=" N LEU N 22 " --> pdb=" O VAL N 18 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ARG N 24 " --> pdb=" O ARG N 20 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TRP N 28 " --> pdb=" O ARG N 24 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLN N 32 " --> pdb=" O TRP N 28 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N LYS N 33 " --> pdb=" O GLU N 29 " (cutoff:3.500A) removed outlier: 5.271A pdb=" N ASN N 34 " --> pdb=" O TYR N 30 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 52 removed outlier: 3.798A pdb=" N ARG N 49 " --> pdb=" O PRO N 45 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ARG N 50 " --> pdb=" O ASP N 46 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU N 51 " --> pdb=" O LYS N 47 " (cutoff:3.500A) Processing helix chain 'N' and resid 97 through 111 removed outlier: 3.911A pdb=" N GLU N 104 " --> pdb=" O ALA N 100 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL N 106 " --> pdb=" O ALA N 102 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ARG N 109 " --> pdb=" O ARG N 105 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ALA N 111 " --> pdb=" O GLY N 107 " (cutoff:3.500A) Processing helix chain 'N' and resid 139 through 146 removed outlier: 4.626A pdb=" N ASP N 145 " --> pdb=" O ALA N 141 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N ALA N 146 " --> pdb=" O ILE N 142 " (cutoff:3.500A) Processing helix chain 'N' and resid 158 through 163 Processing helix chain 'N' and resid 165 through 173 removed outlier: 3.628A pdb=" N GLY N 173 " --> pdb=" O LYS N 169 " (cutoff:3.500A) Processing helix chain 'N' and resid 183 through 196 removed outlier: 3.595A pdb=" N LYS N 189 " --> pdb=" O ALA N 185 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N THR N 190 " --> pdb=" O GLY N 186 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS N 192 " --> pdb=" O ARG N 188 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ASN N 195 " --> pdb=" O TRP N 191 " (cutoff:3.500A) Processing helix chain 'N' and resid 147 through 153 removed outlier: 5.492A pdb=" N TRP N 150 " --> pdb=" O ARG N 147 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE N 151 " --> pdb=" O TYR N 148 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP N 153 " --> pdb=" O TRP N 150 " (cutoff:3.500A) Processing helix chain 'N' and resid 177 through 182 removed outlier: 4.255A pdb=" N ASN N 182 " --> pdb=" O LYS N 179 " (cutoff:3.500A) Processing helix chain 'O' and resid 15 through 30 removed outlier: 3.764A pdb=" N LEU O 28 " --> pdb=" O ALA O 24 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASN O 29 " --> pdb=" O LYS O 25 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY O 30 " --> pdb=" O GLN O 26 " (cutoff:3.500A) Processing helix chain 'O' and resid 46 through 60 removed outlier: 3.673A pdb=" N ASN O 50 " --> pdb=" O GLU O 46 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N LYS O 60 " --> pdb=" O ASP O 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 65 through 70 removed outlier: 4.118A pdb=" N GLY O 69 " --> pdb=" O ASN O 65 " (cutoff:3.500A) Proline residue: O 70 - end of helix No H-bonds generated for 'chain 'O' and resid 65 through 70' Processing helix chain 'O' and resid 75 through 89 removed outlier: 3.929A pdb=" N MET O 87 " --> pdb=" O ALA O 83 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N VAL O 88 " --> pdb=" O LEU O 84 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N SER O 89 " --> pdb=" O ARG O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 102 removed outlier: 3.666A pdb=" N GLU O 100 " --> pdb=" O LYS O 96 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ARG O 101 " --> pdb=" O ALA O 97 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N LEU O 102 " --> pdb=" O ALA O 98 " (cutoff:3.500A) Processing helix chain 'O' and resid 110 through 116 removed outlier: 8.158A pdb=" N LYS O 114 " --> pdb=" O PRO O 110 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N LYS O 115 " --> pdb=" O PRO O 111 " (cutoff:3.500A) removed outlier: 5.927A 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: 3.721A pdb=" N LEU O 141 " --> pdb=" O THR O 137 " (cutoff:3.500A) Processing helix chain 'O' and resid 151 through 183 removed outlier: 3.979A pdb=" N LYS O 159 " --> pdb=" O LYS O 155 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA O 173 " --> pdb=" O ALA O 169 " (cutoff:3.500A) Processing helix chain 'O' and resid 188 through 198 Processing helix chain 'P' and resid 25 through 37 removed outlier: 3.721A pdb=" N GLU P 31 " --> pdb=" O LYS P 27 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ILE P 36 " --> pdb=" O THR P 32 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASN P 37 " --> pdb=" O ALA P 33 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 54 removed outlier: 3.732A pdb=" N LEU P 52 " --> pdb=" O LEU P 48 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP P 53 " --> pdb=" O GLU P 49 " (cutoff:3.500A) Processing helix chain 'P' and resid 84 through 106 removed outlier: 3.596A pdb=" N PHE P 90 " --> pdb=" O LYS P 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 169 through 183 Processing helix chain 'P' and resid 70 through 76 removed outlier: 4.014A pdb=" N GLY P 73 " --> pdb=" O THR P 70 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LYS P 74 " --> pdb=" O ALA P 71 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLU P 75 " --> pdb=" O GLN P 72 " (cutoff:3.500A) Processing helix chain 'Q' and resid 23 through 40 removed outlier: 4.050A pdb=" N PHE Q 35 " --> pdb=" O LYS Q 31 " (cutoff:3.500A) Processing helix chain 'Q' and resid 42 through 54 removed outlier: 4.125A pdb=" N LYS Q 46 " --> pdb=" O ALA Q 42 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N PHE Q 53 " --> pdb=" O LEU Q 49 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LEU Q 54 " --> pdb=" O LYS Q 50 " (cutoff:3.500A) Processing helix chain 'Q' and resid 55 through 60 Proline residue: Q 60 - end of helix Processing helix chain 'Q' and resid 63 through 73 removed outlier: 3.861A pdb=" N GLN Q 73 " --> pdb=" O ARG Q 69 " (cutoff:3.500A) Processing helix chain 'Q' and resid 107 through 118 Processing helix chain 'Q' and resid 123 through 131 Processing helix chain 'R' and resid 4 through 16 Processing helix chain 'R' and resid 28 through 36 removed outlier: 4.161A pdb=" N ILE R 32 " --> pdb=" O GLU R 28 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N ASN R 36 " --> pdb=" O ILE R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 37 through 48 removed outlier: 4.238A pdb=" N LYS R 46 " --> pdb=" O ARG R 42 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ASN R 47 " --> pdb=" O LYS R 43 " (cutoff:3.500A) Processing helix chain 'R' and resid 60 through 73 Processing helix chain 'R' and resid 77 through 82 removed outlier: 3.572A pdb=" N ARG R 81 " --> pdb=" O GLY R 77 " (cutoff:3.500A) removed outlier: 6.369A 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: 6.992A pdb=" N VAL R 93 " --> pdb=" O LEU R 89 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL R 94 " --> pdb=" O PRO R 90 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLY R 113 " --> pdb=" O TYR R 109 " (cutoff:3.500A) Processing helix chain 'R' and resid 116 through 130 removed outlier: 4.588A pdb=" N VAL R 122 " --> pdb=" O HIS R 118 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS R 125 " --> pdb=" O HIS R 121 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ASN R 130 " --> pdb=" O GLU R 126 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 157 removed outlier: 3.574A pdb=" N ASN R 156 " --> pdb=" O GLU R 152 " (cutoff:3.500A) Processing helix chain 'S' and resid 33 through 49 Processing helix chain 'S' and resid 98 through 114 Processing helix chain 'S' and resid 117 through 122 removed outlier: 3.714A pdb=" N ILE S 121 " --> pdb=" O ARG S 117 " (cutoff:3.500A) removed outlier: 5.442A 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: 3.549A pdb=" N LYS S 141 " --> pdb=" O ARG S 137 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N PHE S 143 " --> pdb=" O TYR S 139 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU S 144 " --> pdb=" O VAL S 140 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N THR S 145 " --> pdb=" O LYS S 141 " (cutoff:3.500A) Processing helix chain 'T' and resid 92 through 97 removed outlier: 4.102A pdb=" N ILE T 96 " --> pdb=" O ARG T 92 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N LYS T 97 " --> pdb=" O VAL T 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 92 through 97' Processing helix chain 'T' and resid 102 through 123 removed outlier: 3.888A pdb=" N GLU T 107 " --> pdb=" O GLN T 103 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLN T 122 " --> pdb=" O GLU T 118 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N GLY T 123 " --> pdb=" O ALA T 119 " (cutoff:3.500A) Processing helix chain 'U' and resid 19 through 26 Processing helix chain 'U' and resid 29 through 41 removed outlier: 4.846A pdb=" N ILE U 41 " --> pdb=" O LEU U 37 " (cutoff:3.500A) Processing helix chain 'U' and resid 72 through 88 Processing helix chain 'V' and resid 66 through 71 removed outlier: 4.056A pdb=" N ARG V 70 " --> pdb=" O LYS V 66 " (cutoff:3.500A) removed outlier: 5.368A 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 Proline residue: V 127 - end of helix Processing helix chain 'V' and resid 128 through 133 Processing helix chain 'W' and resid 19 through 37 removed outlier: 4.559A pdb=" N LYS W 23 " --> pdb=" O GLY W 19 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ASP W 35 " --> pdb=" O ARG W 31 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N THR W 36 " --> pdb=" O GLU W 32 " (cutoff:3.500A) Processing helix chain 'W' and resid 49 through 61 removed outlier: 4.066A pdb=" N TRP W 60 " --> pdb=" O ILE W 56 " (cutoff:3.500A) removed outlier: 4.430A 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: 4.332A pdb=" N SER W 93 " --> pdb=" O LEU W 89 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N LEU W 95 " --> pdb=" O GLN W 91 " (cutoff:3.500A) Processing helix chain 'W' and resid 108 through 119 removed outlier: 3.896A 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) Processing helix chain 'W' and resid 150 through 155 removed outlier: 4.275A pdb=" N ASP W 154 " --> pdb=" O PRO W 150 " (cutoff:3.500A) removed outlier: 5.920A 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 168 removed outlier: 3.976A pdb=" N LYS W 168 " --> pdb=" O THR W 164 " (cutoff:3.500A) Processing helix chain 'W' and resid 196 through 207 removed outlier: 3.818A pdb=" N LEU W 203 " --> pdb=" O GLN W 199 " (cutoff:3.500A) Processing helix chain 'X' and resid 4 through 16 removed outlier: 3.592A pdb=" N THR X 8 " --> pdb=" O SER X 4 " (cutoff:3.500A) Processing helix chain 'X' and resid 58 through 64 removed outlier: 3.682A pdb=" N ILE X 63 " --> pdb=" O SER X 59 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N GLU X 64 " --> pdb=" O TYR X 60 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 79 removed outlier: 3.959A pdb=" N VAL X 76 " --> pdb=" O ALA X 72 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLU X 77 " --> pdb=" O MET X 73 " (cutoff:3.500A) Processing helix chain 'X' and resid 91 through 104 removed outlier: 3.538A pdb=" N GLU X 104 " --> pdb=" O LYS X 100 " (cutoff:3.500A) Processing helix chain 'X' and resid 131 through 140 removed outlier: 3.768A pdb=" N ILE X 135 " --> pdb=" O ASP X 131 " (cutoff:3.500A) Processing helix chain 'Y' and resid 11 through 22 removed outlier: 4.076A pdb=" N ALA Y 22 " --> pdb=" O ALA Y 18 " (cutoff:3.500A) Processing helix chain 'Y' and resid 23 through 32 removed outlier: 4.258A pdb=" N VAL Y 29 " --> pdb=" O SER Y 25 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N SER Y 32 " --> pdb=" O ARG Y 28 " (cutoff:3.500A) Processing helix chain 'Y' and resid 36 through 44 Processing helix chain 'Y' and resid 100 through 105 removed outlier: 3.978A pdb=" N LEU Y 104 " --> pdb=" O HIS Y 100 " (cutoff:3.500A) removed outlier: 5.611A 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: 4.883A pdb=" N VAL Z 62 " --> pdb=" O GLY Z 58 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N ALA Z 63 " --> pdb=" O ALA Z 59 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LYS Z 67 " --> pdb=" O ALA Z 63 " (cutoff:3.500A) Processing helix chain 'Z' and resid 76 through 81 removed outlier: 4.156A pdb=" N LEU Z 80 " --> pdb=" O ASN Z 76 " (cutoff:3.500A) removed outlier: 5.380A 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: 3.842A pdb=" N VAL Z 96 " --> pdb=" O PHE Z 92 " (cutoff:3.500A) removed outlier: 5.354A 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 104 through 125 removed outlier: 7.416A pdb=" N GLU Z 108 " --> pdb=" O PRO Z 104 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL Z 113 " --> pdb=" O GLU Z 109 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ALA Z 124 " --> pdb=" O GLU Z 120 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N GLY Z 125 " --> pdb=" O ARG Z 121 " (cutoff:3.500A) Processing helix chain 'Z' and resid 127 through 133 removed outlier: 3.757A pdb=" N PHE Z 131 " --> pdb=" O ASN Z 127 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER Z 132 " --> pdb=" O GLN Z 128 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N LYS Z 133 " --> pdb=" O TRP Z 129 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 127 through 133' Processing helix chain 'b' and resid 13 through 29 removed outlier: 3.711A pdb=" N THR b 29 " --> pdb=" O THR b 25 " (cutoff:3.500A) Processing helix chain 'b' and resid 38 through 67 removed outlier: 3.550A pdb=" N ILE b 42 " --> pdb=" O LYS b 38 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N PHE b 57 " --> pdb=" O THR b 53 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ILE b 64 " --> pdb=" O LYS b 60 " (cutoff:3.500A) Processing helix chain 'b' and resid 75 through 86 Processing helix chain 'b' and resid 87 through 119 removed outlier: 3.502A pdb=" N SER b 103 " --> pdb=" O SER b 99 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N PHE b 118 " --> pdb=" O ARG b 114 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLY b 119 " --> pdb=" O LEU b 115 " (cutoff:3.500A) Processing helix chain 'b' and resid 121 through 144 removed outlier: 3.999A pdb=" N LEU b 143 " --> pdb=" O ILE b 139 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ARG b 144 " --> pdb=" O VAL b 140 " (cutoff:3.500A) Processing helix chain 'b' and resid 145 through 160 removed outlier: 4.234A pdb=" N ARG b 159 " --> pdb=" O GLN b 155 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N LEU b 160 " --> pdb=" O HIS b 156 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 188 removed outlier: 3.619A pdb=" N PHE b 183 " --> pdb=" O GLY b 179 " (cutoff:3.500A) Processing helix chain 'b' and resid 233 through 246 removed outlier: 3.676A pdb=" N MET b 237 " --> pdb=" O ASN b 233 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLN b 238 " --> pdb=" O ASN b 234 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N SER b 239 " --> pdb=" O ILE b 235 " (cutoff:3.500A) Processing helix chain 'b' and resid 263 through 279 removed outlier: 3.709A pdb=" N GLN b 267 " --> pdb=" O THR b 263 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N VAL b 268 " --> pdb=" O ILE b 264 " (cutoff:3.500A) Proline residue: b 276 - end of helix removed outlier: 5.070A pdb=" N ALA b 279 " --> pdb=" O LYS b 275 " (cutoff:3.500A) Processing helix chain 'b' and resid 289 through 294 removed outlier: 4.377A pdb=" N ILE b 293 " --> pdb=" O LYS b 289 " (cutoff:3.500A) Processing helix chain 'b' and resid 299 through 312 removed outlier: 4.320A pdb=" N VAL b 312 " --> pdb=" O SER b 308 " (cutoff:3.500A) Processing helix chain 'b' and resid 326 through 351 removed outlier: 4.396A pdb=" N GLU b 330 " --> pdb=" O GLU b 326 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N SER b 342 " --> pdb=" O LYS b 338 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N SER b 350 " --> pdb=" O ASN b 346 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N GLN b 351 " --> pdb=" O LYS b 347 " (cutoff:3.500A) Processing helix chain 'b' and resid 353 through 361 removed outlier: 3.707A pdb=" N VAL b 357 " --> pdb=" O ARG b 353 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASN b 359 " --> pdb=" O ASN b 355 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N LYS b 360 " --> pdb=" O ASN b 356 " (cutoff:3.500A) Processing helix chain 'b' and resid 379 through 385 removed outlier: 3.741A pdb=" N LYS b 383 " --> pdb=" O PRO b 379 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N LEU b 385 " --> pdb=" O SER b 381 " (cutoff:3.500A) Processing helix chain 'b' and resid 398 through 407 removed outlier: 4.198A pdb=" N ILE b 402 " --> pdb=" O LEU b 398 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLU b 405 " --> pdb=" O ASP b 401 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ASN b 406 " --> pdb=" O ILE b 402 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLY b 407 " --> pdb=" O GLU b 403 " (cutoff:3.500A) Processing helix chain 'b' and resid 440 through 445 removed outlier: 4.530A pdb=" N PHE b 444 " --> pdb=" O ASN b 440 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU b 445 " --> pdb=" O VAL b 441 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 440 through 445' Processing helix chain 'b' and resid 448 through 467 removed outlier: 4.482A pdb=" N LYS b 452 " --> pdb=" O GLU b 448 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLY b 467 " --> pdb=" O LEU b 463 " (cutoff:3.500A) Processing helix chain 'b' and resid 484 through 511 Processing helix chain 'c' and resid 9 through 21 removed outlier: 3.780A pdb=" N LYS c 19 " --> pdb=" O ALA c 15 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLY c 21 " --> pdb=" O VAL c 17 " (cutoff:3.500A) Processing helix chain 'c' and resid 26 through 37 removed outlier: 3.974A pdb=" N THR c 30 " --> pdb=" O GLY c 26 " (cutoff:3.500A) Processing helix chain 'c' and resid 49 through 64 Processing helix chain 'c' and resid 73 through 82 Processing helix chain 'd' and resid 15 through 21 removed outlier: 4.060A pdb=" N ARG d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N HIS d 21 " --> pdb=" O HIS d 17 " (cutoff:3.500A) Processing helix chain 'd' and resid 27 through 45 removed outlier: 3.614A pdb=" N ARG d 31 " --> pdb=" O LYS d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 52 through 61 Processing helix chain 'e' and resid 21 through 26 removed outlier: 5.436A pdb=" N HIS e 26 " --> pdb=" O SER e 22 " (cutoff:3.500A) Processing helix chain 'e' and resid 40 through 45 Processing helix chain 'e' and resid 78 through 87 removed outlier: 4.286A pdb=" N THR e 84 " --> pdb=" O LYS e 80 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LEU e 85 " --> pdb=" O ASP e 81 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N THR e 86 " --> pdb=" O LEU e 82 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N MET e 87 " --> pdb=" O GLU e 83 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 116 removed outlier: 3.684A pdb=" N VAL e 106 " --> pdb=" O ALA e 102 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N VAL e 107 " --> pdb=" O LYS e 103 " (cutoff:3.500A) Processing helix chain 'f' and resid 37 through 45 removed outlier: 3.519A pdb=" N ALA f 41 " --> pdb=" O THR f 37 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLN f 42 " --> pdb=" O PRO f 38 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N PHE f 43 " --> pdb=" O GLN f 39 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N TYR f 44 " --> pdb=" O ASP f 40 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LEU f 45 " --> pdb=" O ALA f 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 37 through 45' Processing helix chain 'g' and resid 58 through 66 removed outlier: 3.821A pdb=" N TYR g 62 " --> pdb=" O ARG g 58 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ALA g 63 " --> pdb=" O PRO g 59 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N THR g 64 " --> pdb=" O ARG g 60 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL g 65 " --> pdb=" O GLN g 61 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N SER g 66 " --> pdb=" O TYR g 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 58 through 66' Processing helix chain 'g' and resid 81 through 113 removed outlier: 6.094A pdb=" N VAL g 85 " --> pdb=" O CYS g 81 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N LYS g 86 " --> pdb=" O ALA g 82 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N ARG g 88 " --> pdb=" O CYS g 84 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE g 100 " --> pdb=" O GLU g 96 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N VAL g 101 " --> pdb=" O GLU g 97 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLU g 110 " --> pdb=" O LYS g 106 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ALA g 111 " --> pdb=" O GLU g 107 " (cutoff:3.500A) Processing helix chain 'h' and resid 5 through 12 removed outlier: 4.689A pdb=" N THR h 11 " --> pdb=" O TYR h 7 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N LYS h 12 " --> pdb=" O GLU h 8 " (cutoff:3.500A) Processing helix chain 'h' and resid 13 through 36 removed outlier: 3.862A pdb=" N VAL h 33 " --> pdb=" O ALA h 29 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLN h 34 " --> pdb=" O GLU h 30 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N LEU h 36 " --> pdb=" O LYS h 32 " (cutoff:3.500A) Processing helix chain 'h' and resid 42 through 71 removed outlier: 4.379A pdb=" N THR h 46 " --> pdb=" O PRO h 42 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N VAL h 47 " --> pdb=" O LYS h 43 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ARG h 48 " --> pdb=" O ILE h 44 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LYS h 49 " --> pdb=" O LYS h 45 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS h 71 " --> pdb=" O ARG h 67 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 82 removed outlier: 3.629A pdb=" N ARG h 81 " --> pdb=" O PRO h 77 " (cutoff:3.500A) removed outlier: 6.017A 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 92 removed outlier: 4.490A pdb=" N ALA h 91 " --> pdb=" O ALA h 87 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N LEU h 92 " --> pdb=" O LEU h 88 " (cutoff:3.500A) Processing helix chain 'h' and resid 93 through 99 Processing helix chain 'h' and resid 101 through 111 removed outlier: 3.705A pdb=" N LYS h 106 " --> pdb=" O GLU h 102 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ILE h 109 " --> pdb=" O ARG h 105 " (cutoff:3.500A) Processing helix chain 'i' and resid 25 through 30 removed outlier: 4.825A pdb=" N LYS i 29 " --> pdb=" O LYS i 25 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N LYS i 30 " --> pdb=" O ILE i 26 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 25 through 30' Processing helix chain 'i' and resid 34 through 49 removed outlier: 3.576A pdb=" N GLY i 49 " --> pdb=" O ARG i 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 64 removed outlier: 4.168A pdb=" N ARG i 62 " --> pdb=" O ILE i 58 " (cutoff:3.500A) Processing helix chain 'i' and resid 65 through 77 Processing helix chain 'i' and resid 79 through 99 removed outlier: 4.231A pdb=" N ALA i 85 " --> pdb=" O THR i 81 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG i 99 " --> pdb=" O ALA i 95 " (cutoff:3.500A) Processing helix chain 'j' and resid 50 through 58 removed outlier: 3.985A pdb=" N LYS j 54 " --> pdb=" O GLY j 50 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N HIS j 57 " --> pdb=" O ALA j 53 " (cutoff:3.500A) Processing helix chain 'j' and resid 66 through 77 removed outlier: 4.100A pdb=" N VAL j 70 " --> pdb=" O TYR j 66 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N SER j 71 " --> pdb=" O LEU j 67 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ARG j 72 " --> pdb=" O LYS j 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 7 through 17 removed outlier: 3.561A pdb=" N PHE k 11 " --> pdb=" O ASP k 7 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ARG k 16 " --> pdb=" O LEU k 12 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ARG k 17 " --> pdb=" O GLU k 13 " (cutoff:3.500A) Processing helix chain 'k' and resid 58 through 69 removed outlier: 3.882A pdb=" N ALA k 62 " --> pdb=" O ASP k 58 " (cutoff:3.500A) Processing helix chain 'm' and resid 6 through 15 Processing helix chain 'm' and resid 32 through 44 removed outlier: 4.422A pdb=" N MET m 41 " --> pdb=" O LYS m 37 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N TYR m 42 " --> pdb=" O PHE m 38 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N THR m 43 " --> pdb=" O LEU m 39 " (cutoff:3.500A) Processing helix chain 'm' and resid 75 through 80 removed outlier: 3.888A pdb=" N GLY m 79 " --> pdb=" O ARG m 75 " (cutoff:3.500A) removed outlier: 8.432A 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: 3.893A pdb=" N LEU m 89 " --> pdb=" O SER m 85 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N SER m 94 " --> pdb=" O GLN m 90 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N THR m 99 " --> pdb=" O ALA m 95 " (cutoff:3.500A) Processing helix chain 'm' and resid 114 through 119 removed outlier: 4.090A pdb=" N LEU m 118 " --> pdb=" O PRO m 114 " (cutoff:3.500A) Processing helix chain 'm' and resid 131 through 136 removed outlier: 3.787A pdb=" N GLU m 135 " --> pdb=" O ILE m 131 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N SER m 136 " --> pdb=" O LEU m 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 131 through 136' Processing helix chain 'm' and resid 156 through 182 removed outlier: 3.661A pdb=" N LEU m 160 " --> pdb=" O ASN m 156 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 193 Processing helix chain 'm' and resid 200 through 205 removed outlier: 4.633A pdb=" N SER m 204 " --> pdb=" O GLU m 200 " (cutoff:3.500A) removed outlier: 5.364A 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: 4.531A pdb=" N TRP m 212 " --> pdb=" O SER m 208 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU m 214 " --> pdb=" O ARG m 210 " (cutoff:3.500A) Processing helix chain 'm' and resid 233 through 239 removed outlier: 3.806A pdb=" N THR m 237 " --> pdb=" O ASP m 233 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG m 238 " --> pdb=" O PRO m 234 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N CYS m 239 " --> pdb=" O LEU m 235 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 233 through 239' Processing helix chain 'm' and resid 240 through 249 removed outlier: 4.312A pdb=" N GLU m 244 " --> pdb=" O LYS m 240 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N TYR m 245 " --> pdb=" O SER m 241 " (cutoff:3.500A) Processing helix chain 'm' and resid 261 through 266 removed outlier: 4.561A 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 280 removed outlier: 3.935A pdb=" N LYS m 279 " --> pdb=" O LYS m 275 " (cutoff:3.500A) removed outlier: 5.665A pdb=" N GLU m 280 " --> pdb=" O HIS m 276 " (cutoff:3.500A) Processing helix chain 'm' and resid 295 through 311 removed outlier: 3.830A pdb=" N THR m 311 " --> pdb=" O SER m 307 " (cutoff:3.500A) Processing helix chain 'm' and resid 327 through 337 Processing helix chain 'm' and resid 378 through 386 removed outlier: 5.505A pdb=" N ILE m 382 " --> pdb=" O SER m 378 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ARG m 385 " --> pdb=" O ASP m 381 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N GLY m 386 " --> pdb=" O ILE m 382 " (cutoff:3.500A) Processing helix chain 'm' and resid 399 through 407 Processing helix chain 'm' and resid 408 through 417 removed outlier: 4.223A pdb=" N TYR m 416 " --> pdb=" O LEU m 412 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N GLU m 417 " --> pdb=" O GLU m 413 " (cutoff:3.500A) Processing helix chain 'm' and resid 423 through 436 removed outlier: 3.623A pdb=" N PHE m 427 " --> pdb=" O ASP m 423 " (cutoff:3.500A) Processing helix chain 'm' and resid 445 through 460 removed outlier: 4.942A pdb=" N VAL m 449 " --> pdb=" O ASP m 445 " (cutoff:3.500A) Processing helix chain 'n' and resid 10 through 16 removed outlier: 3.614A pdb=" N PHE n 15 " --> pdb=" O ASN n 11 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N ILE n 16 " --> pdb=" O ALA n 12 " (cutoff:3.500A) Processing helix chain 'n' and resid 17 through 26 Processing helix chain 'n' and resid 28 through 40 removed outlier: 4.533A pdb=" N GLY n 40 " --> pdb=" O CYS n 36 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 54 Processing helix chain 'n' and resid 64 through 74 removed outlier: 3.567A pdb=" N ILE n 68 " --> pdb=" O TYR n 64 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N HIS n 73 " --> pdb=" O GLN n 69 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLU n 74 " --> pdb=" O TYR n 70 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 97 removed outlier: 3.692A pdb=" N LYS n 79 " --> pdb=" O PRO n 75 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLY n 97 " --> pdb=" O ALA n 93 " (cutoff:3.500A) Processing helix chain 'n' and resid 98 through 109 removed outlier: 3.965A pdb=" N GLU n 107 " --> pdb=" O LYS n 103 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN n 108 " --> pdb=" O ARG n 104 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N ARG n 109 " --> pdb=" O LEU n 105 " (cutoff:3.500A) Processing helix chain 'n' and resid 114 through 123 Proline residue: n 123 - end of helix Processing helix chain 'n' and resid 124 through 145 removed outlier: 3.684A pdb=" N ASP n 131 " --> pdb=" O ASP n 127 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ASP n 133 " --> pdb=" O ILE n 129 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N ASP n 134 " --> pdb=" O ARG n 130 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ALA n 135 " --> pdb=" O ASP n 131 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N MET n 138 " --> pdb=" O ASP n 134 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASN n 144 " --> pdb=" O PHE n 140 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU n 145 " --> pdb=" O LEU n 141 " (cutoff:3.500A) Processing helix chain 'n' and resid 152 through 174 removed outlier: 4.045A pdb=" N ILE n 156 " --> pdb=" O SER n 152 " (cutoff:3.500A) Processing helix chain 'n' and resid 214 through 241 removed outlier: 4.755A pdb=" N THR n 220 " --> pdb=" O ARG n 216 " (cutoff:3.500A) Processing helix chain 'n' and resid 249 through 256 removed outlier: 3.916A pdb=" N LYS n 254 " --> pdb=" O LEU n 250 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE n 255 " --> pdb=" O LYS n 251 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE n 256 " --> pdb=" O LYS n 252 " (cutoff:3.500A) Processing helix chain 'n' and resid 372 through 384 removed outlier: 4.116A pdb=" N PHE n 378 " --> pdb=" O ASP n 374 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N LEU n 379 " --> pdb=" O ILE n 375 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLY n 384 " --> pdb=" O ILE n 380 " (cutoff:3.500A) Processing helix chain 'n' and resid 389 through 394 removed outlier: 4.162A pdb=" N MET n 393 " --> pdb=" O SER n 389 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N ASP n 394 " --> pdb=" O GLU n 390 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 389 through 394' Processing helix chain 'n' and resid 428 through 439 removed outlier: 4.147A pdb=" N ILE n 432 " --> pdb=" O GLN n 428 " (cutoff:3.500A) Processing helix chain 'o' and resid 103 through 115 removed outlier: 4.272A pdb=" N GLN o 113 " --> pdb=" O LYS o 109 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N PHE o 114 " --> pdb=" O TYR o 110 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N GLY o 115 " --> pdb=" O PHE o 111 " (cutoff:3.500A) Processing helix chain 'o' and resid 141 through 152 removed outlier: 4.127A pdb=" N ALA o 145 " --> pdb=" O ASN o 141 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N MET o 146 " --> pdb=" O LYS o 142 " (cutoff:3.500A) Processing helix chain 'o' and resid 192 through 215 removed outlier: 4.232A pdb=" N LEU o 196 " --> pdb=" O PRO o 192 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N GLU o 205 " --> pdb=" O LYS o 201 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N GLY o 215 " --> pdb=" O LEU o 211 " (cutoff:3.500A) Processing helix chain 'p' and resid 19 through 35 removed outlier: 4.108A pdb=" N LEU p 29 " --> pdb=" O GLN p 25 " (cutoff:3.500A) Processing helix chain 'p' and resid 73 through 92 removed outlier: 3.516A pdb=" N ALA p 92 " --> pdb=" O GLU p 88 " (cutoff:3.500A) Processing helix chain 'q' and resid 204 through 209 removed outlier: 4.898A pdb=" N ASP q 208 " --> pdb=" O PRO q 204 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N ILE q 209 " --> pdb=" O SER q 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 204 through 209' Processing helix chain 'q' and resid 232 through 268 removed outlier: 3.768A pdb=" N ALA q 247 " --> pdb=" O LYS q 243 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N ARG q 248 " --> pdb=" O GLU q 244 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU q 267 " --> pdb=" O ARG q 263 " (cutoff:3.500A) Processing helix chain 'q' and resid 414 through 427 removed outlier: 3.681A pdb=" N ASP q 418 " --> pdb=" O ASN q 414 " (cutoff:3.500A) Processing helix chain 'q' and resid 448 through 454 removed outlier: 3.549A pdb=" N PHE q 454 " --> pdb=" O THR q 450 " (cutoff:3.500A) Processing helix chain 'r' and resid 5 through 14 removed outlier: 3.508A pdb=" N ARG r 9 " --> pdb=" O ASP r 5 " (cutoff:3.500A) Processing helix chain 'r' and resid 20 through 38 removed outlier: 4.349A pdb=" N SER r 32 " --> pdb=" O GLU r 28 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N HIS r 33 " --> pdb=" O ALA r 29 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER r 36 " --> pdb=" O SER r 32 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 74 removed outlier: 5.961A pdb=" N LYS r 48 " --> pdb=" O GLY r 44 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ALA r 56 " --> pdb=" O LYS r 52 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N MET r 61 " --> pdb=" O GLU r 57 " (cutoff:3.500A) Processing helix chain 'r' and resid 129 through 134 removed outlier: 4.841A pdb=" N MET r 133 " --> pdb=" O SER r 129 " (cutoff:3.500A) removed outlier: 3.969A 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: 4.206A pdb=" N THR r 210 " --> pdb=" O SER r 206 " (cutoff:3.500A) Processing helix chain 'r' and resid 248 through 253 removed outlier: 3.958A pdb=" N ASP r 252 " --> pdb=" O GLU r 248 " (cutoff:3.500A) removed outlier: 4.324A 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 't' and resid 15 through 52 removed outlier: 5.206A pdb=" N LEU t 19 " --> pdb=" O ASN t 15 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LEU t 20 " --> pdb=" O PRO t 16 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LYS t 22 " --> pdb=" O ILE t 18 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ARG t 23 " --> pdb=" O LEU t 19 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ILE t 31 " --> pdb=" O ASP t 27 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYS t 38 " --> pdb=" O GLN t 34 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N LYS t 39 " --> pdb=" O GLU t 35 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LYS t 48 " --> pdb=" O GLN t 44 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ARG t 49 " --> pdb=" O ILE t 45 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N SER t 50 " --> pdb=" O LYS t 46 " (cutoff:3.500A) Processing helix chain 't' and resid 57 through 88 removed outlier: 4.514A pdb=" N ILE t 61 " --> pdb=" O ARG t 57 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ASN t 88 " --> pdb=" O LYS t 84 " (cutoff:3.500A) Processing helix chain 't' and resid 156 through 167 removed outlier: 3.500A pdb=" N ILE t 162 " --> pdb=" O LYS t 158 " (cutoff:3.500A) Processing helix chain 't' and resid 181 through 191 Proline residue: t 185 - end of helix removed outlier: 4.660A pdb=" N VAL t 189 " --> pdb=" O PRO t 185 " (cutoff:3.500A) Processing helix chain 't' and resid 200 through 211 removed outlier: 3.780A pdb=" N ILE t 204 " --> pdb=" O SER t 200 " (cutoff:3.500A) Processing helix chain 't' and resid 231 through 239 removed outlier: 4.504A pdb=" N VAL t 235 " --> pdb=" O ASP t 231 " (cutoff:3.500A) Processing helix chain 't' and resid 246 through 257 removed outlier: 4.736A pdb=" N ILE t 250 " --> pdb=" O CYS t 246 " (cutoff:3.500A) Processing helix chain 't' and resid 261 through 269 removed outlier: 4.049A pdb=" N GLN t 269 " --> pdb=" O ASN t 265 " (cutoff:3.500A) Processing helix chain 't' and resid 281 through 299 removed outlier: 4.761A pdb=" N ARG t 285 " --> pdb=" O GLY t 281 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LEU t 286 " --> pdb=" O SER t 282 " (cutoff:3.500A) Processing helix chain 't' and resid 313 through 322 removed outlier: 4.232A pdb=" N ALA t 319 " --> pdb=" O ASP t 315 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LYS t 320 " --> pdb=" O SER t 316 " (cutoff:3.500A) Processing helix chain 'u' and resid 33 through 43 removed outlier: 3.563A pdb=" N ARG u 43 " --> pdb=" O ALA u 39 " (cutoff:3.500A) Processing helix chain 'u' and resid 45 through 50 removed outlier: 4.228A pdb=" N LEU u 49 " --> pdb=" O ASN u 45 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N LYS u 50 " --> pdb=" O PRO u 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 45 through 50' Processing helix chain 'u' and resid 52 through 60 removed outlier: 3.964A pdb=" N ARG u 56 " --> pdb=" O THR u 52 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA u 58 " --> pdb=" O ALA u 54 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY u 60 " --> pdb=" O ARG u 56 " (cutoff:3.500A) Processing helix chain 'u' and resid 66 through 71 removed outlier: 4.382A pdb=" N THR u 70 " --> pdb=" O ASP u 66 " (cutoff:3.500A) removed outlier: 4.563A 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: 3.610A pdb=" N THR u 89 " --> pdb=" O LEU u 85 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LYS u 91 " --> pdb=" O ALA u 87 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N ALA u 94 " --> pdb=" O LEU u 90 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N GLY u 114 " --> pdb=" O ASN u 110 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N ASN u 115 " --> pdb=" O ARG u 111 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N LYS u 116 " --> pdb=" O MET u 112 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLU u 117 " --> pdb=" O ARG u 113 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LYS u 118 " --> pdb=" O GLY u 114 " (cutoff:3.500A) Proline residue: u 131 - end of helix Processing helix chain 'u' and resid 132 through 142 Processing helix chain 'v' and resid 9 through 20 removed outlier: 3.857A pdb=" N LYS v 13 " --> pdb=" O ASN v 9 " (cutoff:3.500A) Processing helix chain 'v' and resid 39 through 54 removed outlier: 4.686A pdb=" N LEU v 52 " --> pdb=" O ASP v 48 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LYS v 53 " --> pdb=" O LEU v 49 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS v 54 " --> pdb=" O SER v 50 " (cutoff:3.500A) Processing helix chain 'v' and resid 72 through 83 removed outlier: 3.857A pdb=" N GLU v 76 " --> pdb=" O MET v 72 " (cutoff:3.500A) Processing helix chain 'v' and resid 151 through 166 Processing helix chain 'v' and resid 241 through 250 removed outlier: 4.200A pdb=" N LYS v 250 " --> pdb=" O THR v 246 " (cutoff:3.500A) Processing helix chain 'w' and resid 35 through 40 removed outlier: 3.557A pdb=" N LEU w 39 " --> pdb=" O ASP w 35 " (cutoff:3.500A) Processing helix chain 'w' and resid 45 through 69 removed outlier: 5.344A pdb=" N LYS w 49 " --> pdb=" O ARG w 45 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ILE w 50 " --> pdb=" O ARG w 46 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ASP w 56 " --> pdb=" O SER w 52 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN w 57 " --> pdb=" O LEU w 53 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU w 68 " --> pdb=" O GLN w 64 " (cutoff:3.500A) Proline residue: w 69 - end of helix Processing helix chain 'w' and resid 112 through 122 removed outlier: 6.075A pdb=" N LYS w 116 " --> pdb=" O THR w 112 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N PHE w 117 " --> pdb=" O LYS w 113 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N GLY w 122 " --> pdb=" O ALA w 118 " (cutoff:3.500A) Processing helix chain 'w' and resid 149 through 157 removed outlier: 4.196A pdb=" N LYS w 153 " --> pdb=" O GLY w 149 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N LEU w 154 " --> pdb=" O ALA w 150 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N ASP w 155 " --> pdb=" O ASN w 151 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N ASP w 156 " --> pdb=" O LYS w 152 " (cutoff:3.500A) Processing helix chain 'w' and resid 175 through 201 removed outlier: 3.723A pdb=" N LEU w 179 " --> pdb=" O ASP w 175 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASN w 180 " --> pdb=" O PRO w 176 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ARG w 196 " --> pdb=" O GLU w 192 " (cutoff:3.500A) Processing helix chain 'x' and resid 9 through 19 removed outlier: 3.601A pdb=" N LEU x 18 " --> pdb=" O LYS x 14 " (cutoff:3.500A) Proline residue: x 19 - end of helix Processing helix chain 'x' and resid 56 through 69 Processing helix chain 'x' and resid 102 through 107 removed outlier: 4.488A pdb=" N ILE x 106 " --> pdb=" O TYR x 102 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N LYS x 107 " --> pdb=" O SER x 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 102 through 107' Processing helix chain 'x' and resid 239 through 244 removed outlier: 4.051A pdb=" N VAL x 243 " --> pdb=" O PRO x 239 " (cutoff:3.500A) removed outlier: 5.819A 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: 3.881A pdb=" N GLY x 337 " --> pdb=" O ALA x 333 " (cutoff:3.500A) Processing helix chain 'x' and resid 348 through 365 removed outlier: 4.591A pdb=" N ILE x 363 " --> pdb=" O ASN x 359 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LYS x 365 " --> pdb=" O GLU x 361 " (cutoff:3.500A) Processing helix chain 'y' and resid 12 through 17 removed outlier: 3.846A pdb=" N PHE y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) Processing helix chain 'y' and resid 32 through 43 removed outlier: 3.924A pdb=" N SER y 36 " --> pdb=" O GLU y 32 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N PHE y 38 " --> pdb=" O PHE y 34 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLU y 41 " --> pdb=" O ALA y 37 " (cutoff:3.500A) Processing helix chain 'y' and resid 58 through 63 removed outlier: 3.849A pdb=" N MET y 62 " --> pdb=" O ILE y 58 " (cutoff:3.500A) removed outlier: 3.654A 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 removed outlier: 3.803A pdb=" N LEU y 81 " --> pdb=" O THR y 77 " (cutoff:3.500A) Processing helix chain 'y' and resid 103 through 108 removed outlier: 3.734A pdb=" N VAL y 107 " --> pdb=" O ALA y 103 " (cutoff:3.500A) Processing helix chain 'y' and resid 122 through 133 removed outlier: 3.566A pdb=" N SER y 130 " --> pdb=" O GLU y 126 " (cutoff:3.500A) Processing helix 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: 3.665A pdb=" N GLY y 196 " --> pdb=" O VAL y 192 " (cutoff:3.500A) removed outlier: 3.773A 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 Processing helix chain 'y' and resid 231 through 244 removed outlier: 4.308A pdb=" N ASN y 235 " --> pdb=" O SER y 231 " (cutoff:3.500A) removed outlier: 5.523A pdb=" N ASP y 238 " --> pdb=" O GLY y 234 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N THR y 239 " --> pdb=" O ASN y 235 " (cutoff:3.500A) Processing helix chain 'z' and resid 7 through 56 removed outlier: 4.098A pdb=" N ARG z 19 " --> pdb=" O SER z 15 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N GLY z 20 " --> pdb=" O VAL z 16 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N VAL z 21 " --> pdb=" O LYS z 17 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N PHE z 22 " --> pdb=" O ARG z 18 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N GLN z 23 " --> pdb=" O ARG z 19 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS z 24 " --> pdb=" O GLY z 20 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N VAL z 26 " --> pdb=" O PHE z 22 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ASP z 35 " --> pdb=" O GLN z 31 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LYS z 36 " --> pdb=" O ARG z 32 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LEU z 41 " --> pdb=" O LEU z 37 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LEU z 42 " --> pdb=" O LYS z 38 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLN z 44 " --> pdb=" O ASP z 40 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLY z 56 " --> pdb=" O LYS z 52 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'L' and resid 56 through 59 removed outlier: 3.657A pdb=" N VAL L 58 " --> pdb=" O ARG L 70 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 47 through 50 removed outlier: 3.960A pdb=" N GLN A 47 " --> pdb=" O LYS A 60 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N LYS A 60 " --> pdb=" O LYS A 46 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLN A 86 " --> pdb=" O VAL A 45 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 100 through 103 removed outlier: 5.106A pdb=" N ASN A 100 " --> pdb=" O ILE A 166 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 110 through 114 removed outlier: 4.017A pdb=" N THR A 111 " --> pdb=" O ILE A 136 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE A 135 " --> pdb=" O ARG A 149 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N ARG A 147 " --> pdb=" O ILE A 137 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 58 through 65 No H-bonds generated for sheet with id= 5 Processing sheet with id= 6, first strand: chain 'A' and resid 145 through 150 removed outlier: 3.640A pdb=" N LYS A 156 " --> pdb=" O VAL A 148 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA A 154 " --> pdb=" O LEU A 150 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 45 through 50 removed outlier: 4.528A pdb=" N ARG B 334 " --> pdb=" O LYS B 50 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N ILE B 335 " --> pdb=" O VAL B 220 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N VAL B 220 " --> pdb=" O ILE B 335 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 53 through 59 removed outlier: 5.776A pdb=" N ASN B 319 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLY B 288 " --> pdb=" O ASN B 319 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE B 321 " --> pdb=" O GLY B 286 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG B 284 " --> pdb=" O MET B 323 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 98 through 101 removed outlier: 7.616A pdb=" N VAL B 87 " --> pdb=" O ALA B 107 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N THR B 103 " --> pdb=" O GLY B 91 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 177 through 182 removed outlier: 5.109A pdb=" N HIS B 177 " --> pdb=" O THR B 164 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'B' and resid 84 through 88 removed outlier: 6.548A pdb=" N LEU B 161 " --> pdb=" O VAL B 87 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 213 through 216 removed outlier: 4.444A pdb=" N GLU B 213 " --> pdb=" O ILE B 282 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'C' and resid 224 through 230 removed outlier: 5.655A pdb=" N PHE C 247 " --> pdb=" O GLY C 204 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 72 through 75 removed outlier: 6.804A pdb=" N ILE D 64 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N PHE D 145 " --> pdb=" O TYR D 49 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL D 53 " --> pdb=" O ASP D 147 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 60 through 64 removed outlier: 6.400A pdb=" N ILE D 60 " --> pdb=" O SER D 80 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA D 76 " --> pdb=" O ILE D 64 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'E' and resid 75 through 80 removed outlier: 3.852A pdb=" N GLY E 67 " --> pdb=" O PRO E 75 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N THR E 62 " --> pdb=" O LEU E 58 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N SER E 66 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N TYR E 54 " --> pdb=" O SER E 66 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LYS E 50 " --> pdb=" O LEU E 42 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N THR E 38 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N VAL E 39 " --> pdb=" O THR E 87 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'F' and resid 133 through 138 removed outlier: 7.756A pdb=" N TYR F 133 " --> pdb=" O ILE F 89 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N SER F 113 " --> pdb=" O ARG F 88 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N ASN F 112 " --> pdb=" O LEU F 207 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'G' and resid 176 through 181 removed outlier: 3.724A pdb=" N ALA G 154 " --> pdb=" O ALA G 196 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N ALA G 196 " --> pdb=" O ALA G 154 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'H' and resid 5 through 12 removed outlier: 3.698A pdb=" N VAL H 55 " --> pdb=" O GLN H 8 " (cutoff:3.500A) removed outlier: 5.665A pdb=" N GLN H 51 " --> pdb=" O VAL H 12 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'H' and resid 17 through 20 removed outlier: 6.144A pdb=" N ARG H 23 " --> pdb=" O LEU H 38 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'H' and resid 100 through 104 Processing sheet with id= 22, first strand: chain 'H' and resid 132 through 137 removed outlier: 5.112A pdb=" N GLU H 143 " --> pdb=" O SER H 137 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N ASP H 142 " --> pdb=" O TYR H 92 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N TYR H 92 " --> pdb=" O ASP H 142 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N HIS H 183 " --> pdb=" O LYS H 89 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'J' and resid 15 through 20 removed outlier: 3.648A pdb=" N PHE J 104 " --> pdb=" O PHE J 127 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'J' and resid 45 through 49 No H-bonds generated for sheet with id= 24 Processing sheet with id= 25, first strand: chain 'K' and resid 97 through 102 removed outlier: 5.830A pdb=" N ASN K 232 " --> pdb=" O VAL K 102 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'K' and resid 122 through 126 Processing sheet with id= 27, first strand: chain 'K' and resid 242 through 248 removed outlier: 5.818A pdb=" N THR K 242 " --> pdb=" O ASN K 85 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASN K 85 " --> pdb=" O THR K 242 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N GLN K 79 " --> pdb=" O LEU K 248 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'M' and resid 19 through 24 removed outlier: 4.298A pdb=" N ARG M 19 " --> pdb=" O ILE M 35 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LYS M 31 " --> pdb=" O ILE M 23 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N LEU M 45 " --> pdb=" O VAL M 36 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'N' and resid 35 through 39 removed outlier: 6.323A pdb=" N VAL N 35 " --> pdb=" O ARG N 65 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ILE N 61 " --> pdb=" O ALA N 39 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N GLY N 58 " --> pdb=" O ASP N 136 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ILE N 133 " --> pdb=" O LEU N 116 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'N' and resid 117 through 121 removed outlier: 3.767A pdb=" N ASN N 117 " --> pdb=" O ILE N 133 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N TYR N 129 " --> pdb=" O VAL N 121 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'O' and resid 6 through 10 Processing sheet with id= 32, first strand: chain 'P' and resid 14 through 20 removed outlier: 6.383A pdb=" N VAL P 149 " --> pdb=" O SER P 115 " (cutoff:3.500A) removed outlier: 7.457A pdb=" N LYS P 111 " --> pdb=" O LYS P 153 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'P' and resid 116 through 122 removed outlier: 3.754A pdb=" N ALA P 122 " --> pdb=" O PRO P 143 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'Q' and resid 79 through 83 removed outlier: 3.538A pdb=" N LEU Q 140 " --> pdb=" O VAL Q 82 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'Q' and resid 99 through 102 No H-bonds generated for sheet with id= 35 Processing sheet with id= 36, first strand: chain 'R' and resid 21 through 25 No H-bonds generated for sheet with id= 36 Processing sheet with id= 37, first strand: chain 'S' and resid 24 through 31 removed outlier: 6.685A pdb=" N ILE S 10 " --> pdb=" O VAL S 59 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'S' and resid 89 through 96 removed outlier: 4.889A pdb=" N ASN S 74 " --> pdb=" O ILE S 129 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'S' and resid 6 through 10 removed outlier: 4.848A pdb=" N GLU S 6 " --> pdb=" O ILE S 64 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'T' and resid 72 through 79 Processing sheet with id= 41, first strand: chain 'U' and resid 54 through 58 removed outlier: 5.777A pdb=" N ASN U 101 " --> pdb=" O THR U 14 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N GLU U 102 " --> pdb=" O THR U 98 " (cutoff:3.500A) removed outlier: 7.526A pdb=" N TRP U 92 " --> pdb=" O TYR U 108 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'V' and resid 21 through 24 removed outlier: 4.373A pdb=" N ALA V 21 " --> pdb=" O ILE V 36 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'V' and resid 56 through 60 removed outlier: 4.628A pdb=" N ASP V 56 " --> pdb=" O VAL V 78 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N ASP V 97 " --> pdb=" O ALA V 82 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ALA V 82 " --> pdb=" O ASP V 97 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'V' and resid 84 through 87 removed outlier: 3.718A pdb=" N VAL V 91 " --> pdb=" O ARG V 87 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'W' and resid 63 through 67 removed outlier: 3.523A pdb=" N LEU W 102 " --> pdb=" O ILE W 66 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N VAL W 99 " --> pdb=" O LEU W 45 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N GLY W 101 " --> pdb=" O LEU W 43 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N ARG W 38 " --> pdb=" O ASN W 223 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ALA W 219 " --> pdb=" O VAL W 42 " (cutoff:3.500A) removed outlier: 7.402A pdb=" N HIS W 44 " --> pdb=" O VAL W 217 " (cutoff:3.500A) removed outlier: 5.975A pdb=" N VAL W 217 " --> pdb=" O HIS W 44 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'W' and resid 129 through 132 removed outlier: 5.948A pdb=" N THR W 129 " --> pdb=" O LYS W 194 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS W 194 " --> pdb=" O THR W 129 " (cutoff:3.500A) removed outlier: 5.697A pdb=" N ALA W 131 " --> pdb=" O GLY W 192 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'W' and resid 218 through 223 removed outlier: 6.646A pdb=" N ALA W 219 " --> pdb=" O SER W 230 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N SER W 230 " --> pdb=" O ALA W 219 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N TYR W 221 " --> pdb=" O VAL W 228 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N VAL W 228 " --> pdb=" O TYR W 221 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N ASN W 223 " --> pdb=" O SER W 226 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'X' and resid 81 through 86 removed outlier: 3.979A pdb=" N LYS X 120 " --> pdb=" O VAL X 86 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N THR X 119 " --> pdb=" O ARG X 115 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS X 109 " --> pdb=" O ARG X 125 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Y' and resid 72 through 75 removed outlier: 3.551A pdb=" N SER Y 72 " --> pdb=" O GLN Y 81 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Y' and resid 86 through 89 removed outlier: 5.045A pdb=" N ALA Y 93 " --> pdb=" O LYS Y 89 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Z' and resid 9 through 13 removed outlier: 4.406A pdb=" N LYS Z 9 " --> pdb=" O ILE Z 25 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N LYS Z 21 " --> pdb=" O VAL Z 13 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N LEU Z 42 " --> pdb=" O VAL Z 26 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Z' and resid 42 through 45 removed outlier: 3.598A pdb=" N LYS Z 73 " --> pdb=" O VAL Z 43 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'b' and resid 168 through 173 removed outlier: 4.999A pdb=" N ARG b 168 " --> pdb=" O ARG b 215 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N THR b 221 " --> pdb=" O ILE b 172 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N PHE b 209 " --> pdb=" O PHE b 216 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'b' and resid 249 through 255 removed outlier: 4.055A pdb=" N VAL b 250 " --> pdb=" O SER b 282 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYR b 252 " --> pdb=" O MET b 284 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASN b 288 " --> pdb=" O MET b 254 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL b 283 " --> pdb=" O GLY b 314 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N GLU b 316 " --> pdb=" O VAL b 283 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N MET b 318 " --> pdb=" O VAL b 285 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE b 287 " --> pdb=" O MET b 318 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N SER b 320 " --> pdb=" O ILE b 287 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'c' and resid 22 through 25 removed outlier: 6.291A pdb=" N LYS c 22 " --> pdb=" O LEU c 93 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LEU c 41 " --> pdb=" O ILE c 92 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LYS c 66 " --> pdb=" O LYS c 40 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'd' and resid 71 through 78 removed outlier: 3.692A pdb=" N LEU d 71 " --> pdb=" O ILE d 14 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE d 14 " --> pdb=" O LEU d 71 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N VAL d 8 " --> pdb=" O ARG d 77 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N THR d 9 " --> pdb=" O VAL d 109 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'e' and resid 71 through 77 Processing sheet with id= 58, first strand: chain 'f' and resid 63 through 70 removed outlier: 5.859A pdb=" N LYS f 63 " --> pdb=" O ALA f 55 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ARG f 48 " --> pdb=" O PHE f 101 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N VAL f 52 " --> pdb=" O SER f 97 " (cutoff:3.500A) removed outlier: 7.585A pdb=" N SER f 97 " --> pdb=" O VAL f 52 " (cutoff:3.500A) removed outlier: 14.016A pdb=" N ARG f 54 " --> pdb=" O GLY f 95 " (cutoff:3.500A) removed outlier: 16.001A pdb=" N GLY f 95 " --> pdb=" O ARG f 54 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ALA f 96 " --> pdb=" O HIS f 13 " (cutoff:3.500A) removed outlier: 5.692A pdb=" N LYS f 10 " --> pdb=" O GLU f 33 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N LEU f 29 " --> pdb=" O LEU f 14 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'g' and resid 19 through 24 removed outlier: 4.791A pdb=" N LYS g 19 " --> pdb=" O VAL g 35 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'k' and resid 2 through 5 removed outlier: 4.926A pdb=" N VAL k 55 " --> pdb=" O ILE k 5 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLN k 40 " --> pdb=" O ASN k 28 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ARG k 46 " --> pdb=" O THR k 22 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N THR k 22 " --> pdb=" O ARG k 46 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'm' and resid 282 through 286 removed outlier: 5.988A pdb=" N TYR m 257 " --> pdb=" O PRO m 282 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N HIS m 254 " --> pdb=" O ASP m 223 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N VAL m 225 " --> pdb=" O HIS m 254 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N CYS m 367 " --> pdb=" O PHE m 320 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N GLY m 322 " --> pdb=" O CYS m 367 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP m 366 " --> pdb=" O GLN m 354 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'n' and resid 177 through 182 removed outlier: 3.995A pdb=" N GLY n 185 " --> pdb=" O SER n 182 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'n' and resid 363 through 366 removed outlier: 3.579A pdb=" N ASN n 386 " --> pdb=" O PHE n 363 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'o' and resid 118 through 123 removed outlier: 3.602A pdb=" N GLU o 119 " --> pdb=" O GLU o 138 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N TYR o 134 " --> pdb=" O ALA o 123 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N ILE o 92 " --> pdb=" O LEU o 167 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N TYR o 155 " --> pdb=" O LEU o 162 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N VAL o 164 " --> pdb=" O ASN o 153 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N ASN o 153 " --> pdb=" O VAL o 164 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'p' and resid 53 through 57 removed outlier: 5.402A pdb=" N GLY p 53 " --> pdb=" O GLY p 66 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLY p 66 " --> pdb=" O GLY p 53 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N CYS p 57 " --> pdb=" O LYS p 62 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LYS p 62 " --> pdb=" O CYS p 57 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'r' and resid 191 through 196 removed outlier: 4.602A pdb=" N VAL r 191 " --> pdb=" O HIS r 186 " (cutoff:3.500A) removed outlier: 5.379A pdb=" N VAL r 255 " --> pdb=" O LYS r 181 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N ASN r 256 " --> pdb=" O THR r 246 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N TYR r 242 " --> pdb=" O LEU r 260 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N THR r 219 " --> pdb=" O VAL r 245 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ILE r 220 " --> pdb=" O LYS r 201 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ALA r 199 " --> pdb=" O GLU r 222 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 't' and resid 128 through 134 removed outlier: 3.594A pdb=" N LYS t 102 " --> pdb=" O GLU t 131 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL t 309 " --> pdb=" O PHE t 99 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 't' and resid 193 through 198 removed outlier: 5.775A pdb=" N TYR t 193 " --> pdb=" O VAL t 147 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N THR t 173 " --> pdb=" O ARG t 146 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N ASN t 172 " --> pdb=" O LEU t 273 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLY t 174 " --> pdb=" O PHE t 271 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'u' and resid 3 through 6 removed outlier: 4.630A pdb=" N SER u 11 " --> pdb=" O CYS u 6 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'u' and resid 18 through 23 removed outlier: 3.734A pdb=" N LYS u 27 " --> pdb=" O ARG u 23 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'v' and resid 56 through 60 removed outlier: 4.326A pdb=" N ALA v 30 " --> pdb=" O ASP v 56 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU v 86 " --> pdb=" O GLN v 29 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N SER v 85 " --> pdb=" O THR v 105 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N SER v 93 " --> pdb=" O LYS v 97 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N ASN v 98 " --> pdb=" O VAL v 118 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL v 118 " --> pdb=" O ASN v 98 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N GLU v 115 " --> pdb=" O GLY v 235 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N ASP v 231 " --> pdb=" O ALA v 119 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N THR v 185 " --> pdb=" O LEU v 200 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL v 181 " --> pdb=" O TYR v 204 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N GLN v 179 " --> pdb=" O LEU v 206 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N MET v 140 " --> pdb=" O HIS v 180 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N ILE v 186 " --> pdb=" O GLN v 144 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'v' and resid 262 through 265 removed outlier: 6.759A pdb=" N ASN v 262 " --> pdb=" O ARG v 274 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU v 264 " --> pdb=" O LEU v 272 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'v' and resid 111 through 115 removed outlier: 8.516A pdb=" N TYR v 111 " --> pdb=" O PRO v 240 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N MET v 113 " --> pdb=" O HIS v 238 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N ARG v 236 " --> pdb=" O GLU v 115 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'w' and resid 19 through 23 Processing sheet with id= 75, first strand: chain 'x' and resid 33 through 38 Processing sheet with id= 76, first strand: chain 'x' and resid 148 through 152 removed outlier: 6.295A pdb=" N ARG x 158 " --> pdb=" O ALA x 152 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N MET x 159 " --> pdb=" O TRP x 171 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'x' and resid 190 through 195 removed outlier: 5.263A pdb=" N VAL x 200 " --> pdb=" O SER x 195 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N THR x 209 " --> pdb=" O SER x 205 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'x' and resid 233 through 238 removed outlier: 5.534A pdb=" N ARG x 250 " --> pdb=" O GLU x 238 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER x 255 " --> pdb=" O THR x 259 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N THR x 259 " --> pdb=" O SER x 255 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N TYR x 272 " --> pdb=" O ILE x 262 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'x' and resid 284 through 287 removed outlier: 4.303A pdb=" N LEU x 291 " --> pdb=" O GLY x 287 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N VAL x 303 " --> pdb=" O ILE x 313 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'x' and resid 324 through 329 removed outlier: 4.885A pdb=" N HIS x 325 " --> pdb=" O ALA x 377 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ALA x 377 " --> pdb=" O HIS x 325 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N MET x 373 " --> pdb=" O SER x 329 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N SER x 378 " --> pdb=" O THR x 382 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N THR x 382 " --> pdb=" O SER x 378 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA x 396 " --> pdb=" O LEU x 385 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'x' and resid 406 through 411 removed outlier: 5.432A pdb=" N TYR x 416 " --> pdb=" O SER x 411 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ILE x 417 " --> pdb=" O TRP x 429 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N SER x 421 " --> pdb=" O SER x 425 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N SER x 425 " --> pdb=" O SER x 421 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'x' and resid 448 through 453 removed outlier: 6.607A pdb=" N LEU x 458 " --> pdb=" O SER x 453 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N SER x 463 " --> pdb=" O THR x 467 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N THR x 467 " --> pdb=" O SER x 463 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL x 480 " --> pdb=" O VAL x 470 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'x' and resid 490 through 495 removed outlier: 6.865A pdb=" N ARG x 500 " --> pdb=" O SER x 495 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG x 511 " --> pdb=" O SER x 503 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'x' and resid 300 through 303 removed outlier: 3.724A pdb=" N ASN x 314 " --> pdb=" O VAL x 303 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'y' and resid 1 through 4 removed outlier: 4.665A pdb=" N ALA y 204 " --> pdb=" O MET y 1 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'y' and resid 23 through 27 Processing sheet with id= 87, first strand: chain 'y' and resid 69 through 72 Processing sheet with id= 88, first strand: chain 'y' and resid 114 through 117 Processing sheet with id= 89, first strand: chain 'y' and resid 158 through 161 removed outlier: 3.834A pdb=" N VAL y 182 " --> pdb=" O GLY y 159 " (cutoff:3.500A) 2832 hydrogen bonds defined for protein. 8421 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2353 hydrogen bonds 3784 hydrogen bond angles 0 basepair planarities 952 basepair parallelities 1633 stacking parallelities Total time for adding SS restraints: 190.10 Time building geometry restraints manager: 56.88 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: 29643 1.33 - 1.46: 61911 1.46 - 1.59: 61674 1.59 - 1.72: 4395 1.72 - 1.85: 306 Bond restraints: 157929 Sorted by residual: bond pdb=" CA GLN G 38 " pdb=" CB GLN G 38 " ideal model delta sigma weight residual 1.524 1.568 -0.044 1.62e-02 3.81e+03 7.37e+00 bond pdb=" CA LEU m 132 " pdb=" C LEU m 132 " ideal model delta sigma weight residual 1.522 1.482 0.040 1.72e-02 3.38e+03 5.42e+00 bond pdb=" C GLU e 95 " pdb=" N ILE e 96 " ideal model delta sigma weight residual 1.334 1.307 0.027 1.24e-02 6.50e+03 4.76e+00 bond pdb=" C ASP m 233 " pdb=" N PRO m 234 " ideal model delta sigma weight residual 1.337 1.310 0.027 1.24e-02 6.50e+03 4.70e+00 bond pdb=" C HIS S 68 " pdb=" N PRO S 69 " ideal model delta sigma weight residual 1.334 1.316 0.017 8.40e-03 1.42e+04 4.27e+00 ... (remaining 157924 not shown) Histogram of bond angle deviations from ideal: 98.82 - 106.64: 22554 106.64 - 114.45: 97787 114.45 - 122.26: 78764 122.26 - 130.08: 28606 130.08 - 137.89: 2059 Bond angle restraints: 229770 Sorted by residual: angle pdb=" C TRP x 213 " pdb=" N ASP x 214 " pdb=" CA ASP x 214 " ideal model delta sigma weight residual 121.74 135.51 -13.77 1.32e+00 5.74e-01 1.09e+02 angle pdb=" C LYS r 202 " pdb=" N ASN r 203 " pdb=" CA ASN r 203 " ideal model delta sigma weight residual 121.83 132.00 -10.17 1.56e+00 4.11e-01 4.25e+01 angle pdb=" C VAL u 79 " pdb=" N ARG u 80 " pdb=" CA ARG u 80 " ideal model delta sigma weight residual 121.54 132.28 -10.74 1.91e+00 2.74e-01 3.16e+01 angle pdb=" C LYS K 215 " pdb=" N GLU K 216 " pdb=" CA GLU K 216 " ideal model delta sigma weight residual 121.54 132.18 -10.64 1.91e+00 2.74e-01 3.11e+01 angle pdb=" N ILE G 36 " pdb=" CA ILE G 36 " pdb=" C ILE G 36 " ideal model delta sigma weight residual 113.20 107.97 5.23 9.60e-01 1.09e+00 2.97e+01 ... (remaining 229765 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.99: 89739 35.99 - 71.97: 9118 71.97 - 107.96: 894 107.96 - 143.95: 46 143.95 - 179.94: 104 Dihedral angle restraints: 99901 sinusoidal: 72535 harmonic: 27366 Sorted by residual: dihedral pdb=" CB CYS g 44 " pdb=" SG CYS g 44 " pdb=" SG CYS g 47 " pdb=" CB CYS g 47 " ideal model delta sinusoidal sigma weight residual -86.00 0.29 -86.29 1 1.00e+01 1.00e-02 8.98e+01 dihedral pdb=" O4' C 13181 " pdb=" C1' C 13181 " pdb=" N1 C 13181 " pdb=" C2 C 13181 " ideal model delta sinusoidal sigma weight residual -160.00 19.56 -179.56 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U 13306 " pdb=" C1' U 13306 " pdb=" N1 U 13306 " pdb=" C2 U 13306 " ideal model delta sinusoidal sigma weight residual 200.00 21.06 178.94 1 1.50e+01 4.44e-03 8.53e+01 ... (remaining 99898 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.077: 25887 0.077 - 0.154: 2364 0.154 - 0.230: 173 0.230 - 0.307: 27 0.307 - 0.384: 1 Chirality restraints: 28452 Sorted by residual: chirality pdb=" C3' U 11607 " pdb=" C4' U 11607 " pdb=" O3' U 11607 " pdb=" C2' U 11607 " both_signs ideal model delta sigma weight residual False -2.74 -2.36 -0.38 2.00e-01 2.50e+01 3.69e+00 chirality pdb=" C1' A 1 532 " pdb=" O4' A 1 532 " pdb=" C2' A 1 532 " pdb=" N9 A 1 532 " both_signs ideal model delta sigma weight residual False 2.46 2.15 0.31 2.00e-01 2.50e+01 2.35e+00 chirality pdb=" C1' A 11468 " pdb=" O4' A 11468 " pdb=" C2' A 11468 " pdb=" N9 A 11468 " both_signs ideal model delta sigma weight residual False 2.46 2.15 0.31 2.00e-01 2.50e+01 2.34e+00 ... (remaining 28449 not shown) Planarity restraints: 16468 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A 13016 " -0.070 2.00e-02 2.50e+03 3.17e-02 2.76e+01 pdb=" N9 A 13016 " 0.073 2.00e-02 2.50e+03 pdb=" C8 A 13016 " 0.006 2.00e-02 2.50e+03 pdb=" N7 A 13016 " -0.003 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 " -0.015 2.00e-02 2.50e+03 pdb=" N1 A 13016 " -0.008 2.00e-02 2.50e+03 pdb=" C2 A 13016 " 0.006 2.00e-02 2.50e+03 pdb=" N3 A 13016 " 0.011 2.00e-02 2.50e+03 pdb=" C4 A 13016 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 2 39 " 0.050 2.00e-02 2.50e+03 2.11e-02 1.33e+01 pdb=" N9 G 2 39 " -0.049 2.00e-02 2.50e+03 pdb=" C8 G 2 39 " -0.008 2.00e-02 2.50e+03 pdb=" N7 G 2 39 " -0.001 2.00e-02 2.50e+03 pdb=" C5 G 2 39 " -0.000 2.00e-02 2.50e+03 pdb=" C6 G 2 39 " 0.005 2.00e-02 2.50e+03 pdb=" O6 G 2 39 " 0.014 2.00e-02 2.50e+03 pdb=" N1 G 2 39 " 0.006 2.00e-02 2.50e+03 pdb=" C2 G 2 39 " -0.001 2.00e-02 2.50e+03 pdb=" N2 G 2 39 " -0.003 2.00e-02 2.50e+03 pdb=" N3 G 2 39 " -0.009 2.00e-02 2.50e+03 pdb=" C4 G 2 39 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C 1 543 " -0.043 2.00e-02 2.50e+03 2.34e-02 1.23e+01 pdb=" N1 C 1 543 " 0.048 2.00e-02 2.50e+03 pdb=" C2 C 1 543 " -0.013 2.00e-02 2.50e+03 pdb=" O2 C 1 543 " 0.014 2.00e-02 2.50e+03 pdb=" N3 C 1 543 " -0.002 2.00e-02 2.50e+03 pdb=" C4 C 1 543 " -0.015 2.00e-02 2.50e+03 pdb=" N4 C 1 543 " -0.008 2.00e-02 2.50e+03 pdb=" C5 C 1 543 " 0.006 2.00e-02 2.50e+03 pdb=" C6 C 1 543 " 0.012 2.00e-02 2.50e+03 ... (remaining 16465 not shown) Histogram of nonbonded interaction distances: 1.99 - 2.57: 1451 2.57 - 3.15: 110783 3.15 - 3.73: 248190 3.73 - 4.32: 357700 4.32 - 4.90: 521269 Nonbonded interactions: 1239393 Sorted by model distance: nonbonded pdb=" NH2 ARG u 33 " pdb="ZN ZN u 201 " model vdw 1.986 2.310 nonbonded pdb=" OP2 U 12137 " pdb=" N6 A 12142 " model vdw 2.012 2.520 nonbonded pdb=" O2' G 12409 " pdb=" O2 U 12410 " model vdw 2.012 2.440 nonbonded pdb=" O2' U 11716 " pdb=" O5' U 11717 " model vdw 2.022 2.440 nonbonded pdb=" O ILE t 93 " pdb=" O2' G 6 21 " model vdw 2.027 2.440 ... (remaining 1239388 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: 1.420 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 11.610 Check model and map are aligned: 1.570 Set scattering table: 0.960 Process input model: 502.700 Find NCS groups from input model: 3.690 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: 0.020 Load rotamer database and sin/cos tables:2.630 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 525.060 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7855 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 0.077 157929 Z= 0.384 Angle : 0.811 14.490 229770 Z= 0.438 Chirality : 0.046 0.384 28452 Planarity : 0.005 0.086 16468 Dihedral : 23.464 179.935 82169 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 9.80 Ramachandran Plot: Outliers : 0.41 % Allowed : 10.94 % Favored : 88.65 % Rotamer: Outliers : 9.99 % Allowed : 20.82 % Favored : 69.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.26 % 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: -4.04 (0.07), residues: 9279 helix: -1.88 (0.07), residues: 3252 sheet: -1.88 (0.14), residues: 1241 loop : -3.60 (0.07), residues: 4786 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP r 147 HIS 0.007 0.001 HIS B 163 PHE 0.023 0.002 PHE F 229 TYR 0.024 0.002 TYR b 420 ARG 0.009 0.001 ARG h 86 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2199 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 808 poor density : 1391 time to evaluate : 8.190 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: L 176 GLU cc_start: 0.6791 (OUTLIER) cc_final: 0.6471 (mt-10) REVERT: L 182 ILE cc_start: 0.7805 (mt) cc_final: 0.7544 (mt) REVERT: a 58 MET cc_start: 0.7392 (mtp) cc_final: 0.7176 (mtm) REVERT: a 78 LEU cc_start: 0.8123 (tp) cc_final: 0.7892 (tp) REVERT: a 136 GLU cc_start: 0.7389 (OUTLIER) cc_final: 0.7043 (mp0) REVERT: A 8 GLN cc_start: 0.6028 (OUTLIER) cc_final: 0.5162 (mt0) REVERT: A 10 LYS cc_start: 0.7629 (OUTLIER) cc_final: 0.7226 (mttt) REVERT: B 74 GLU cc_start: 0.7777 (pt0) cc_final: 0.7496 (pt0) REVERT: B 113 GLU cc_start: 0.6804 (OUTLIER) cc_final: 0.6539 (mt-10) REVERT: B 126 LYS cc_start: 0.9187 (OUTLIER) cc_final: 0.8269 (mmtp) REVERT: B 137 TYR cc_start: 0.7743 (m-80) cc_final: 0.7501 (m-80) REVERT: B 173 GLN cc_start: 0.8367 (OUTLIER) cc_final: 0.8007 (tt0) REVERT: C 104 LYS cc_start: 0.8944 (mmtt) cc_final: 0.8692 (mmmt) REVERT: C 346 LYS cc_start: 0.7073 (ptpp) cc_final: 0.6803 (ptmm) REVERT: E 30 LEU cc_start: 0.7644 (mt) cc_final: 0.7437 (mt) REVERT: E 60 ASP cc_start: 0.8286 (p0) cc_final: 0.7928 (p0) REVERT: E 174 LEU cc_start: 0.8559 (OUTLIER) cc_final: 0.8081 (mp) REVERT: F 104 GLN cc_start: 0.7991 (OUTLIER) cc_final: 0.7559 (tt0) REVERT: G 85 ASN cc_start: 0.8596 (OUTLIER) cc_final: 0.8391 (t0) REVERT: K 88 PHE cc_start: 0.4292 (OUTLIER) cc_final: 0.3520 (t80) REVERT: N 46 ASP cc_start: 0.7818 (p0) cc_final: 0.7599 (p0) REVERT: N 109 ARG cc_start: 0.8181 (OUTLIER) cc_final: 0.7912 (ttt-90) REVERT: N 136 ASP cc_start: 0.8162 (t0) cc_final: 0.7865 (t0) REVERT: N 143 ARG cc_start: 0.8322 (OUTLIER) cc_final: 0.7691 (mtt90) REVERT: O 40 GLU cc_start: 0.7165 (OUTLIER) cc_final: 0.6922 (mt-10) REVERT: Q 136 ASN cc_start: 0.7885 (OUTLIER) cc_final: 0.7516 (m-40) REVERT: S 47 LYS cc_start: 0.6466 (mtpp) cc_final: 0.6071 (tmtt) REVERT: S 93 GLU cc_start: 0.8179 (mt-10) cc_final: 0.7924 (mt-10) REVERT: T 89 LEU cc_start: 0.8159 (tp) cc_final: 0.7942 (mt) REVERT: U 49 ASN cc_start: 0.7922 (t0) cc_final: 0.7661 (t0) REVERT: V 7 GLN cc_start: 0.7423 (OUTLIER) cc_final: 0.7066 (tm-30) REVERT: V 32 ARG cc_start: 0.7749 (mtp180) cc_final: 0.7473 (mtp180) REVERT: W 83 GLU cc_start: 0.4725 (OUTLIER) cc_final: 0.4361 (pt0) REVERT: X 33 ARG cc_start: 0.9389 (OUTLIER) cc_final: 0.9081 (mmm160) REVERT: X 34 LEU cc_start: 0.9389 (OUTLIER) cc_final: 0.8924 (tp) REVERT: X 104 GLU cc_start: 0.6755 (OUTLIER) cc_final: 0.6535 (mt-10) REVERT: X 134 ASP cc_start: 0.7331 (t70) cc_final: 0.6972 (t0) REVERT: Y 54 ASP cc_start: 0.7621 (OUTLIER) cc_final: 0.6949 (m-30) REVERT: Y 114 ASP cc_start: 0.7661 (m-30) cc_final: 0.7379 (m-30) REVERT: Z 90 GLU cc_start: 0.7677 (mp0) cc_final: 0.7448 (mp0) REVERT: b 129 LYS cc_start: 0.9183 (OUTLIER) cc_final: 0.8112 (ttmt) REVERT: b 254 MET cc_start: 0.6513 (ttp) cc_final: 0.6276 (ttp) REVERT: b 259 GLN cc_start: 0.4226 (mt0) cc_final: 0.3805 (mm-40) REVERT: b 496 ILE cc_start: 0.7773 (mt) cc_final: 0.7566 (mt) REVERT: b 497 ARG cc_start: 0.5504 (mtt90) cc_final: 0.5241 (mtt180) REVERT: e 10 VAL cc_start: 0.8649 (t) cc_final: 0.8383 (t) REVERT: g 20 ILE cc_start: 0.9035 (mm) cc_final: 0.8759 (tp) REVERT: h 92 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8423 (pp) REVERT: i 99 ARG cc_start: 0.5734 (mpt90) cc_final: 0.4747 (mmt180) REVERT: m 25 LYS cc_start: 0.7498 (mtmt) cc_final: 0.7004 (mmtt) REVERT: m 207 GLN cc_start: 0.7651 (OUTLIER) cc_final: 0.6837 (mp-120) REVERT: n 2 ARG cc_start: 0.6145 (OUTLIER) cc_final: 0.4939 (mmp80) REVERT: n 131 ASP cc_start: 0.5779 (t0) cc_final: 0.5530 (t0) REVERT: n 174 ARG cc_start: 0.6763 (mtt-85) cc_final: 0.6427 (mtm180) REVERT: n 214 ASP cc_start: 0.6250 (t70) cc_final: 0.5756 (t0) REVERT: n 376 LEU cc_start: 0.7202 (OUTLIER) cc_final: 0.6933 (mt) REVERT: n 418 LYS cc_start: 0.6093 (tttt) cc_final: 0.5706 (tttt) REVERT: o 100 HIS cc_start: 0.6828 (OUTLIER) cc_final: 0.5486 (m-70) REVERT: o 187 LYS cc_start: 0.4763 (OUTLIER) cc_final: 0.2546 (pptt) REVERT: p 17 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.8441 (mtm180) REVERT: q 209 ILE cc_start: 0.6133 (OUTLIER) cc_final: 0.5752 (pt) REVERT: r 143 ARG cc_start: 0.7271 (mtm110) cc_final: 0.6833 (ptp-170) REVERT: r 145 LYS cc_start: 0.7637 (OUTLIER) cc_final: 0.7311 (tppp) REVERT: t 38 LYS cc_start: 0.7170 (mmtt) cc_final: 0.6832 (mmtt) REVERT: t 44 GLN cc_start: 0.6602 (OUTLIER) cc_final: 0.5130 (mm-40) REVERT: t 244 ILE cc_start: 0.5984 (mm) cc_final: 0.5634 (mm) REVERT: u 1 MET cc_start: 0.7471 (mmm) cc_final: 0.6968 (mmp) REVERT: u 112 MET cc_start: 0.7960 (mmt) cc_final: 0.7661 (mmt) REVERT: u 126 LEU cc_start: 0.7003 (OUTLIER) cc_final: 0.6435 (tp) REVERT: v 62 ARG cc_start: 0.4749 (OUTLIER) cc_final: 0.3058 (mtt180) REVERT: v 117 MET cc_start: 0.7017 (tpp) cc_final: 0.6710 (mpp) REVERT: v 221 ILE cc_start: 0.4371 (OUTLIER) cc_final: 0.4134 (mp) REVERT: x 248 LYS cc_start: 0.6285 (mmmt) cc_final: 0.5888 (mmtm) REVERT: x 326 LEU cc_start: 0.8504 (tt) cc_final: 0.8281 (tt) REVERT: x 424 ASN cc_start: 0.7366 (OUTLIER) cc_final: 0.6814 (m-40) REVERT: z 37 LEU cc_start: 0.8615 (OUTLIER) cc_final: 0.8220 (tt) outliers start: 808 outliers final: 621 residues processed: 2083 average time/residue: 1.2919 time to fit residues: 4633.3013 Evaluate side-chains 1721 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 658 poor density : 1063 time to evaluate : 7.652 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 10 LEU Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 15 ARG Chi-restraints excluded: chain L residue 18 TRP 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 54 LEU Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain L residue 176 GLU Chi-restraints excluded: chain a residue 73 LEU Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 76 ASP Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 95 SER Chi-restraints excluded: chain a residue 97 GLU Chi-restraints excluded: chain a residue 123 VAL Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 136 GLU Chi-restraints excluded: chain a residue 138 ILE Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain A residue 8 GLN Chi-restraints excluded: chain A residue 10 LYS Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 61 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 130 SER Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain A residue 195 SER Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 90 VAL 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 111 SER Chi-restraints excluded: chain B residue 113 GLU Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 126 LYS Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 173 GLN Chi-restraints excluded: chain B residue 188 ILE Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 211 GLN Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 237 LYS Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 251 CYS Chi-restraints excluded: chain B residue 264 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 283 TYR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 336 VAL Chi-restraints excluded: chain B residue 347 SER 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 16 THR Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 133 SER Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 138 ARG Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 193 LYS Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 287 THR Chi-restraints excluded: chain C residue 292 SER Chi-restraints excluded: chain C residue 293 SER Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 27 LYS Chi-restraints excluded: chain D residue 53 VAL Chi-restraints excluded: chain D residue 61 ILE Chi-restraints excluded: chain D residue 81 HIS Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 155 THR Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain E residue 2 SER Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 174 LEU Chi-restraints excluded: chain F residue 63 ILE Chi-restraints excluded: chain F residue 74 SER Chi-restraints excluded: chain F residue 86 VAL Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 104 GLN Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 129 LEU Chi-restraints excluded: chain F residue 142 SER Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 208 SER Chi-restraints excluded: chain G residue 24 ASN Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain G residue 47 SER Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 85 ASN Chi-restraints excluded: chain G residue 86 THR Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 164 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 138 THR Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 184 LYS Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 99 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain K residue 43 GLU Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 89 THR Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 99 LEU Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain K residue 186 ILE Chi-restraints excluded: chain K residue 188 THR Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 272 LYS Chi-restraints excluded: chain K residue 280 PHE Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 39 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 98 SER Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 61 ILE Chi-restraints excluded: chain N residue 80 THR Chi-restraints excluded: chain N residue 97 SER Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 109 ARG Chi-restraints excluded: chain N residue 143 ARG Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain N residue 159 ARG Chi-restraints excluded: chain N residue 195 ASN Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 40 GLU Chi-restraints excluded: chain O residue 67 THR Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain P residue 7 THR Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 16 SER Chi-restraints excluded: chain P residue 22 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 51 VAL Chi-restraints excluded: chain P residue 58 ILE Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 115 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 139 TYR Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 32 LEU Chi-restraints excluded: chain Q residue 50 LYS Chi-restraints excluded: chain Q residue 59 ARG Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 79 LYS Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 99 THR Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 122 ILE Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 136 ASN Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 44 LEU Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 69 SER Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain S residue 8 GLN 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 63 GLN Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain S residue 89 ASN Chi-restraints excluded: chain S residue 94 ILE Chi-restraints excluded: chain S residue 120 SER Chi-restraints excluded: chain S residue 140 VAL Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 SER Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 36 VAL Chi-restraints excluded: chain T residue 41 ASP Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain U residue 41 ILE Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 59 ASP Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain U residue 64 THR Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 105 LEU Chi-restraints excluded: chain V residue 4 ASN Chi-restraints excluded: chain V residue 7 GLN Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 9 LEU Chi-restraints excluded: chain W residue 10 VAL 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 52 VAL Chi-restraints excluded: chain W residue 83 GLU 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 164 THR Chi-restraints excluded: chain W residue 183 ASP Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain W residue 230 SER Chi-restraints excluded: chain X residue 14 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 33 ARG Chi-restraints excluded: chain X residue 34 LEU Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain X residue 88 MET Chi-restraints excluded: chain X residue 104 GLU Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 42 GLN Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 95 VAL Chi-restraints excluded: chain Y residue 102 SER Chi-restraints excluded: chain Y residue 126 LEU Chi-restraints excluded: chain Z residue 9 LYS Chi-restraints excluded: chain Z residue 24 VAL Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 72 ILE Chi-restraints excluded: chain Z residue 89 VAL Chi-restraints excluded: chain Z residue 99 GLU Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain Z residue 132 SER Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 115 LEU Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 117 LYS Chi-restraints excluded: chain b residue 129 LYS Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 157 ILE Chi-restraints excluded: chain b residue 166 ASN Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 170 LEU Chi-restraints excluded: chain b residue 181 SER Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain b residue 229 THR Chi-restraints excluded: chain b residue 248 SER Chi-restraints excluded: chain b residue 264 ILE Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 375 THR 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 435 ILE Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain b residue 484 SER Chi-restraints excluded: chain b residue 488 ASP Chi-restraints excluded: chain b residue 502 THR Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 33 SER Chi-restraints excluded: chain c residue 54 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 96 VAL 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 d residue 107 VAL Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 26 HIS Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 62 LYS Chi-restraints excluded: chain e residue 67 SER Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 120 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain f residue 100 ILE Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain h residue 11 THR Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 46 THR Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 84 LYS Chi-restraints excluded: chain h residue 92 LEU Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 37 THR Chi-restraints excluded: chain i residue 97 SER Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 71 SER Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 8 ILE Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 65 THR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 116 SER 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 166 GLU Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 290 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 307 SER Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 385 ARG Chi-restraints excluded: chain m residue 388 VAL Chi-restraints excluded: chain m residue 394 THR 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 430 ILE Chi-restraints excluded: chain m residue 438 LEU Chi-restraints excluded: chain m residue 449 VAL Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 2 ARG Chi-restraints excluded: chain n residue 4 LYS Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 68 ILE Chi-restraints excluded: chain n residue 76 VAL Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 91 THR Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 113 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 200 LEU Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 217 ILE Chi-restraints excluded: chain n residue 220 THR Chi-restraints excluded: chain n residue 228 LEU Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 382 SER Chi-restraints excluded: chain n residue 394 ASP Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain o residue 95 VAL Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 107 LEU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 164 VAL Chi-restraints excluded: chain o residue 176 LEU Chi-restraints excluded: chain o residue 187 LYS Chi-restraints excluded: chain o residue 193 VAL Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 17 ARG Chi-restraints excluded: chain p residue 38 ASP Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 58 SER Chi-restraints excluded: chain q residue 193 SER Chi-restraints excluded: chain q residue 194 THR Chi-restraints excluded: chain q residue 195 THR Chi-restraints excluded: chain q residue 206 THR Chi-restraints excluded: chain q residue 209 ILE Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 241 GLU Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 395 GLU Chi-restraints excluded: chain q residue 409 LEU Chi-restraints excluded: chain q residue 446 THR Chi-restraints excluded: chain r residue 7 ILE Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 71 SER Chi-restraints excluded: chain r residue 85 ASP Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 145 LYS Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 189 LEU Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 195 LEU Chi-restraints excluded: chain r residue 221 ILE Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain t residue 44 GLN Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 93 ILE Chi-restraints excluded: chain t residue 97 LYS Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 129 ILE Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 183 VAL Chi-restraints excluded: chain t residue 189 VAL Chi-restraints excluded: chain t residue 208 ILE Chi-restraints excluded: chain t residue 227 ILE Chi-restraints excluded: chain t residue 229 LEU Chi-restraints excluded: chain t residue 245 ILE Chi-restraints excluded: chain t residue 247 VAL Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 262 SER Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 289 ILE Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 126 LEU Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain v residue 33 ILE Chi-restraints excluded: chain v residue 37 SER Chi-restraints excluded: chain v residue 41 ASN Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 62 ARG Chi-restraints excluded: chain v residue 73 SER Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 120 ASP Chi-restraints excluded: chain v residue 126 SER Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 221 ILE Chi-restraints excluded: chain v residue 224 VAL Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 41 SER Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 179 LEU Chi-restraints excluded: chain x residue 3 THR Chi-restraints excluded: chain x residue 17 GLN Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 25 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 71 SER Chi-restraints excluded: chain x residue 90 ASP Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 157 SER Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 179 MET Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 223 ASP Chi-restraints excluded: chain x residue 265 THR Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 344 LYS Chi-restraints excluded: chain x residue 347 SER Chi-restraints excluded: chain x residue 375 VAL Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 405 VAL Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 438 SER Chi-restraints excluded: chain x residue 460 VAL Chi-restraints excluded: chain x residue 466 THR Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 496 VAL Chi-restraints excluded: chain y residue 3 THR Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 22 THR Chi-restraints excluded: chain y residue 28 VAL Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 117 VAL Chi-restraints excluded: chain y residue 120 ASP Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 217 VAL Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 4 SER Chi-restraints excluded: chain z residue 37 LEU Chi-restraints excluded: chain z residue 40 ASP Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 46 LEU Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 1058 optimal weight: 10.0000 chunk 950 optimal weight: 10.0000 chunk 527 optimal weight: 0.7980 chunk 324 optimal weight: 9.9990 chunk 641 optimal weight: 5.9990 chunk 507 optimal weight: 5.9990 chunk 982 optimal weight: 20.0000 chunk 380 optimal weight: 30.0000 chunk 597 optimal weight: 7.9990 chunk 731 optimal weight: 10.0000 chunk 1138 optimal weight: 10.0000 overall best weight: 6.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 25 HIS L 103 ASN L 106 GLN L 160 GLN a 74 ASN A 38 HIS A 47 GLN A 79 ASN A 83 HIS A 132 ASN ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 212 ASN C 59 GLN C 114 ASN C 221 ASN D 17 GLN D 45 ASN D 111 GLN D 274 GLN E 61 ASN F 146 GLN F 172 ASN ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 41 GLN G 61 GLN G 85 ASN G 95 ASN G 137 ASN G 138 HIS G 145 ASN H 50 ASN H 59 ASN H 157 ASN K 214 ASN K 247 HIS M 27 GLN M 41 GLN M 126 GLN N 37 HIS N 195 ASN O 72 HIS P 96 GLN P 133 HIS Q 126 GLN Q 135 GLN Q 145 ASN R 118 HIS S 46 GLN S 63 GLN S 142 GLN T 90 ASN T 95 HIS T 98 HIS T 131 GLN W 14 GLN W 44 HIS W 88 ASN X 94 GLN Y 110 HIS Y 120 GLN Z 123 GLN b 333 ASN b 465 ASN b 509 ASN d 57 GLN e 35 GLN e 52 GLN h 62 GLN ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 10 GLN k 40 GLN ** m 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 187 GLN m 276 HIS m 452 GLN n 48 ASN n 149 ASN n 430 GLN ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 160 HIS o 204 HIS q 222 HIS q 451 HIS r 4 ASN r 13 GLN r 14 HIS r 40 GLN t 91 GLN t 154 ASN t 233 ASN t 269 GLN t 303 ASN u 37 HIS u 76 ASN v 9 ASN v 82 ASN ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 151 ASN w 194 GLN x 12 GLN x 65 ASN x 154 HIS x 208 ASN ** x 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 321 HIS x 353 GLN x 402 GLN x 443 HIS ** x 449 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 11 ASN y 79 GLN y 106 ASN Total number of N/Q/H flips: 104 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7839 moved from start: 0.0710 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.096 157929 Z= 0.305 Angle : 0.730 14.149 229770 Z= 0.373 Chirality : 0.043 0.382 28452 Planarity : 0.005 0.080 16468 Dihedral : 23.826 179.781 64060 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 9.50 Ramachandran Plot: Outliers : 0.28 % Allowed : 10.54 % Favored : 89.18 % Rotamer: Outliers : 8.30 % Allowed : 24.27 % Favored : 67.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.23 % 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: -2.98 (0.08), residues: 9279 helix: -0.74 (0.09), residues: 3281 sheet: -1.53 (0.14), residues: 1286 loop : -3.14 (0.07), residues: 4712 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP U 92 HIS 0.007 0.001 HIS B 163 PHE 0.023 0.002 PHE v 201 TYR 0.028 0.002 TYR E 105 ARG 0.007 0.001 ARG w 181 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1830 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 671 poor density : 1159 time to evaluate : 8.140 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: L 134 GLU cc_start: 0.4461 (OUTLIER) cc_final: 0.3349 (tp30) REVERT: L 176 GLU cc_start: 0.6805 (OUTLIER) cc_final: 0.6495 (mt-10) REVERT: a 58 MET cc_start: 0.7472 (mtp) cc_final: 0.7108 (mtm) REVERT: a 78 LEU cc_start: 0.8051 (tp) cc_final: 0.7821 (tp) REVERT: A 10 LYS cc_start: 0.7415 (OUTLIER) cc_final: 0.7188 (mttt) REVERT: A 119 LYS cc_start: 0.7708 (OUTLIER) cc_final: 0.7154 (mtpt) REVERT: B 74 GLU cc_start: 0.7678 (pt0) cc_final: 0.7476 (pt0) REVERT: B 102 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8397 (tp) REVERT: B 137 TYR cc_start: 0.7797 (m-80) cc_final: 0.7550 (m-80) REVERT: B 173 GLN cc_start: 0.8459 (OUTLIER) cc_final: 0.8202 (tt0) REVERT: C 104 LYS cc_start: 0.8926 (mmtt) cc_final: 0.8684 (mmtm) REVERT: C 288 ARG cc_start: 0.6565 (ttt90) cc_final: 0.6340 (ttt-90) REVERT: C 346 LYS cc_start: 0.7102 (ptpp) cc_final: 0.6816 (ptmm) REVERT: D 54 ARG cc_start: 0.4709 (mpt180) cc_final: 0.4487 (mpt90) REVERT: E 30 LEU cc_start: 0.7655 (mt) cc_final: 0.7444 (mt) REVERT: E 60 ASP cc_start: 0.8120 (p0) cc_final: 0.7814 (p0) REVERT: E 62 THR cc_start: 0.8559 (OUTLIER) cc_final: 0.8253 (m) REVERT: E 101 PHE cc_start: 0.8268 (OUTLIER) cc_final: 0.7789 (m-80) REVERT: E 130 ILE cc_start: 0.6854 (OUTLIER) cc_final: 0.6653 (mt) REVERT: E 174 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8173 (mp) REVERT: H 125 ASN cc_start: 0.8148 (OUTLIER) cc_final: 0.7759 (t0) REVERT: J 9 MET cc_start: 0.4253 (tpt) cc_final: 0.3959 (tpt) REVERT: J 125 MET cc_start: 0.5560 (mmt) cc_final: 0.4102 (pmm) REVERT: K 88 PHE cc_start: 0.4270 (OUTLIER) cc_final: 0.3338 (t80) REVERT: K 131 ASP cc_start: 0.5547 (OUTLIER) cc_final: 0.5339 (t0) REVERT: M 8 LYS cc_start: 0.6555 (OUTLIER) cc_final: 0.6116 (ptmt) REVERT: N 46 ASP cc_start: 0.7791 (p0) cc_final: 0.7515 (p0) REVERT: N 103 GLU cc_start: 0.8402 (mt-10) cc_final: 0.8072 (mt-10) REVERT: N 109 ARG cc_start: 0.8195 (OUTLIER) cc_final: 0.7942 (ttt-90) REVERT: N 136 ASP cc_start: 0.8265 (t0) cc_final: 0.7981 (t70) REVERT: N 143 ARG cc_start: 0.8169 (OUTLIER) cc_final: 0.7781 (mtt90) REVERT: N 160 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7092 (pm20) REVERT: O 40 GLU cc_start: 0.7081 (OUTLIER) cc_final: 0.6856 (mt-10) REVERT: Q 148 GLU cc_start: 0.4333 (OUTLIER) cc_final: 0.3423 (pp20) REVERT: R 44 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8459 (mp) REVERT: S 47 LYS cc_start: 0.5960 (OUTLIER) cc_final: 0.5624 (tmtt) REVERT: S 93 GLU cc_start: 0.8093 (mm-30) cc_final: 0.7855 (mt-10) REVERT: S 138 GLN cc_start: 0.7936 (tp40) cc_final: 0.7735 (tp-100) REVERT: U 28 PHE cc_start: 0.7052 (t80) cc_final: 0.6833 (t80) REVERT: U 49 ASN cc_start: 0.7878 (t0) cc_final: 0.7655 (t0) REVERT: V 32 ARG cc_start: 0.7694 (mtp180) cc_final: 0.7428 (mtp180) REVERT: W 60 TRP cc_start: 0.5874 (OUTLIER) cc_final: 0.3786 (p90) REVERT: W 83 GLU cc_start: 0.4954 (OUTLIER) cc_final: 0.4551 (pt0) REVERT: X 134 ASP cc_start: 0.7128 (t70) cc_final: 0.6664 (t0) REVERT: Y 54 ASP cc_start: 0.7491 (OUTLIER) cc_final: 0.7287 (p0) REVERT: Y 67 GLU cc_start: 0.6624 (OUTLIER) cc_final: 0.6329 (pt0) REVERT: Y 114 ASP cc_start: 0.7584 (m-30) cc_final: 0.7330 (m-30) REVERT: Z 135 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.7667 (mmm160) REVERT: b 259 GLN cc_start: 0.4406 (mt0) cc_final: 0.4059 (mm-40) REVERT: b 307 GLU cc_start: 0.4818 (OUTLIER) cc_final: 0.4209 (tm-30) REVERT: b 356 ASN cc_start: 0.4745 (OUTLIER) cc_final: 0.4402 (m110) REVERT: b 496 ILE cc_start: 0.7665 (mt) cc_final: 0.7423 (mt) REVERT: e 10 VAL cc_start: 0.8657 (t) cc_final: 0.8351 (t) REVERT: e 26 HIS cc_start: 0.8153 (OUTLIER) cc_final: 0.7943 (t-90) REVERT: f 54 ARG cc_start: 0.7755 (OUTLIER) cc_final: 0.7356 (mtp85) REVERT: f 99 ARG cc_start: 0.8328 (mtt180) cc_final: 0.8081 (mtt180) REVERT: g 20 ILE cc_start: 0.8960 (mm) cc_final: 0.8681 (tp) REVERT: i 77 LEU cc_start: 0.8844 (OUTLIER) cc_final: 0.8400 (mp) REVERT: i 99 ARG cc_start: 0.5678 (mpt90) cc_final: 0.4729 (mmt180) REVERT: k 55 VAL cc_start: 0.8905 (p) cc_final: 0.8525 (t) REVERT: m 104 TYR cc_start: 0.7903 (m-10) cc_final: 0.7622 (m-10) REVERT: m 207 GLN cc_start: 0.7653 (OUTLIER) cc_final: 0.6830 (mp-120) REVERT: m 335 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.7924 (mp) REVERT: m 376 LYS cc_start: 0.3978 (OUTLIER) cc_final: 0.3681 (mttt) REVERT: m 430 ILE cc_start: 0.8228 (OUTLIER) cc_final: 0.7946 (mt) REVERT: n 54 LYS cc_start: 0.7804 (mtmm) cc_final: 0.7482 (mtmt) REVERT: n 131 ASP cc_start: 0.5777 (t0) cc_final: 0.5559 (t0) REVERT: n 174 ARG cc_start: 0.6673 (mtt-85) cc_final: 0.6376 (mtm110) REVERT: n 214 ASP cc_start: 0.6311 (t70) cc_final: 0.5831 (t0) REVERT: n 376 LEU cc_start: 0.7252 (OUTLIER) cc_final: 0.6948 (mt) REVERT: o 97 ARG cc_start: 0.7968 (OUTLIER) cc_final: 0.6898 (mtt180) REVERT: o 100 HIS cc_start: 0.7056 (OUTLIER) cc_final: 0.5629 (m-70) REVERT: o 187 LYS cc_start: 0.4250 (OUTLIER) cc_final: 0.2058 (pptt) REVERT: r 143 ARG cc_start: 0.7089 (mtm110) cc_final: 0.6659 (ptp-170) REVERT: t 38 LYS cc_start: 0.7229 (mmtt) cc_final: 0.6833 (mmtt) REVERT: t 97 LYS cc_start: 0.7921 (OUTLIER) cc_final: 0.7343 (ptpp) REVERT: t 132 LYS cc_start: 0.7751 (OUTLIER) cc_final: 0.7200 (ttpt) REVERT: t 244 ILE cc_start: 0.6015 (mm) cc_final: 0.5623 (mm) REVERT: u 1 MET cc_start: 0.7697 (mmm) cc_final: 0.7263 (mmp) REVERT: u 124 LYS cc_start: 0.5607 (ptmt) cc_final: 0.5078 (pttt) REVERT: v 97 LYS cc_start: 0.5921 (mtpt) cc_final: 0.5607 (mtmt) REVERT: v 117 MET cc_start: 0.7028 (tpp) cc_final: 0.6772 (tpp) REVERT: v 298 ASP cc_start: 0.7217 (OUTLIER) cc_final: 0.6952 (m-30) REVERT: x 190 LEU cc_start: 0.8276 (OUTLIER) cc_final: 0.7814 (mp) REVERT: x 248 LYS cc_start: 0.6360 (mmmt) cc_final: 0.5933 (mmtm) REVERT: x 424 ASN cc_start: 0.7230 (OUTLIER) cc_final: 0.6701 (m-40) REVERT: y 176 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8221 (tp) REVERT: y 226 ASP cc_start: 0.4729 (OUTLIER) cc_final: 0.4455 (t0) REVERT: z 36 LYS cc_start: 0.7853 (mmtp) cc_final: 0.7640 (mttp) outliers start: 671 outliers final: 489 residues processed: 1720 average time/residue: 1.2279 time to fit residues: 3691.4848 Evaluate side-chains 1600 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 535 poor density : 1065 time to evaluate : 8.112 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 18 TRP Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 27 ASP Chi-restraints excluded: chain L residue 54 LEU Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain L residue 176 GLU Chi-restraints excluded: chain a residue 65 GLN Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 76 ASP Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 95 SER Chi-restraints excluded: chain a residue 97 GLU Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain A residue 10 LYS Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 33 ASP Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 52 SER Chi-restraints excluded: chain A residue 61 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 119 LYS Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 71 GLU Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 104 THR Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 124 LYS Chi-restraints excluded: chain B residue 126 LYS Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 173 GLN Chi-restraints excluded: chain B residue 188 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 211 GLN Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 237 LYS Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 336 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 193 LYS Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 265 GLU Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 281 ILE Chi-restraints excluded: chain C residue 287 THR Chi-restraints excluded: chain C residue 292 SER Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 319 LYS Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain D residue 27 LYS Chi-restraints excluded: chain D residue 81 HIS Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 155 THR Chi-restraints excluded: chain D residue 159 VAL Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain E residue 2 SER Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 85 ILE Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 130 ILE Chi-restraints excluded: chain E residue 174 LEU Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 129 LEU Chi-restraints excluded: chain F residue 142 SER Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 122 LYS Chi-restraints excluded: chain H residue 125 ASN Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 142 ASP Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 184 LYS Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 99 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain K residue 43 GLU Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 86 LYS Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 89 THR Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 99 LEU Chi-restraints excluded: chain K residue 100 LEU Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 114 SER Chi-restraints excluded: chain K residue 131 ASP Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 186 ILE Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 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 135 LEU Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 80 THR Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 109 ARG Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 143 ARG Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 195 ASN Chi-restraints excluded: chain N residue 196 THR Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 40 GLU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain P residue 22 LEU Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 58 ILE Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 139 TYR Chi-restraints excluded: chain Q residue 32 LEU Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 148 GLU Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 44 LEU Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain S residue 8 GLN Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 47 LYS Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain S residue 94 ILE Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 41 ASP Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 52 MET Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 59 ASP Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain V residue 4 ASN Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain W residue 9 LEU Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 52 VAL Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 83 GLU Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 164 THR Chi-restraints excluded: chain W residue 175 ILE Chi-restraints excluded: chain W residue 183 ASP Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain X residue 65 GLN Chi-restraints excluded: chain X residue 88 MET Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 9 SER Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 42 GLN Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 67 GLU Chi-restraints excluded: chain Y residue 102 SER Chi-restraints excluded: chain Y residue 126 LEU Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 51 LEU Chi-restraints excluded: chain Z residue 89 VAL Chi-restraints excluded: chain Z residue 132 SER Chi-restraints excluded: chain Z residue 135 ARG Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 115 LEU Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 121 SER Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 170 LEU Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 201 THR Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 307 GLU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 356 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 375 THR 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 435 ILE Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain b residue 488 ASP Chi-restraints excluded: chain b residue 509 ASN Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 81 VAL Chi-restraints excluded: chain c residue 86 ARG Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 100 SER Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 107 VAL Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 26 HIS Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 67 SER Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 120 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 54 ARG Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 36 LYS Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain g residue 81 CYS Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 46 THR Chi-restraints excluded: chain h residue 84 LYS Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain i residue 3 VAL Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 37 THR Chi-restraints excluded: chain i residue 77 LEU Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 71 SER Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 48 ILE Chi-restraints excluded: chain m residue 52 LYS Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 118 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 290 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 335 LEU Chi-restraints excluded: chain m residue 376 LYS Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 430 ILE Chi-restraints excluded: chain m residue 449 VAL Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 4 LYS Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 68 ILE Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 200 LEU Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 217 ILE Chi-restraints excluded: chain n residue 220 THR Chi-restraints excluded: chain n residue 228 LEU Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 382 SER Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain n residue 430 GLN Chi-restraints excluded: chain o residue 97 ARG Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 157 LEU Chi-restraints excluded: chain o residue 164 VAL Chi-restraints excluded: chain o residue 187 LYS Chi-restraints excluded: chain o residue 193 VAL Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 38 ASP Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 42 CYS Chi-restraints excluded: chain p residue 47 VAL Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 82 THR Chi-restraints excluded: chain q residue 194 THR Chi-restraints excluded: chain q residue 195 THR Chi-restraints excluded: chain q residue 202 VAL Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 241 GLU Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 409 LEU Chi-restraints excluded: chain q residue 446 THR Chi-restraints excluded: chain r residue 71 SER Chi-restraints excluded: chain r residue 85 ASP Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 189 LEU Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 93 ILE Chi-restraints excluded: chain t residue 97 LYS Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 132 LYS Chi-restraints excluded: chain t residue 155 ILE Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 171 THR Chi-restraints excluded: chain t residue 183 VAL Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain t residue 215 ILE Chi-restraints excluded: chain t residue 229 LEU Chi-restraints excluded: chain t residue 239 LEU Chi-restraints excluded: chain t residue 247 VAL Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 269 GLN Chi-restraints excluded: chain t residue 312 VAL Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain v residue 33 ILE Chi-restraints excluded: chain v residue 37 SER Chi-restraints excluded: chain v residue 45 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 93 SER Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 224 VAL Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 290 MET Chi-restraints excluded: chain v residue 298 ASP Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 179 LEU Chi-restraints excluded: chain x residue 3 THR Chi-restraints excluded: chain x residue 9 SER Chi-restraints excluded: chain x residue 17 GLN Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 25 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 118 THR Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 160 VAL Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 190 LEU Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 223 ASP Chi-restraints excluded: chain x residue 265 THR Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 372 GLU Chi-restraints excluded: chain x residue 375 VAL 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 424 ASN Chi-restraints excluded: chain x residue 460 VAL Chi-restraints excluded: chain x residue 473 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 495 SER Chi-restraints excluded: chain y residue 3 THR Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 28 VAL Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 175 SER Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 217 VAL Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 21 VAL Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 46 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 632 optimal weight: 0.8980 chunk 353 optimal weight: 9.9990 chunk 947 optimal weight: 10.0000 chunk 775 optimal weight: 20.0000 chunk 314 optimal weight: 0.0570 chunk 1140 optimal weight: 20.0000 chunk 1232 optimal weight: 20.0000 chunk 1016 optimal weight: 30.0000 chunk 1131 optimal weight: 20.0000 chunk 388 optimal weight: 5.9990 chunk 915 optimal weight: 5.9990 overall best weight: 4.5904 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 160 GLN A 97 ASN ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 24 ASN G 61 GLN H 157 ASN H 163 GLN K 245 ASN M 27 GLN M 41 GLN Q 126 GLN ** Q 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 57 HIS ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 10 GLN k 40 GLN ** m 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 386 ASN ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 113 GLN r 10 HIS r 13 GLN v 9 ASN ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 449 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7810 moved from start: 0.1016 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 157929 Z= 0.237 Angle : 0.671 14.348 229770 Z= 0.344 Chirality : 0.041 0.362 28452 Planarity : 0.005 0.075 16468 Dihedral : 23.661 179.942 63651 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.25 % Allowed : 9.74 % Favored : 90.01 % Rotamer: Outliers : 8.10 % Allowed : 25.32 % Favored : 66.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.37 (0.08), residues: 9279 helix: -0.12 (0.09), residues: 3283 sheet: -1.21 (0.14), residues: 1268 loop : -2.86 (0.08), residues: 4728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP r 147 HIS 0.026 0.001 HIS P 133 PHE 0.028 0.002 PHE v 201 TYR 0.025 0.002 TYR E 105 ARG 0.006 0.000 ARG u 105 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1805 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 655 poor density : 1150 time to evaluate : 8.218 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: L 134 GLU cc_start: 0.4342 (OUTLIER) cc_final: 0.3322 (tp30) REVERT: L 176 GLU cc_start: 0.6796 (OUTLIER) cc_final: 0.6477 (mt-10) REVERT: a 58 MET cc_start: 0.7527 (mtp) cc_final: 0.7305 (mtm) REVERT: a 78 LEU cc_start: 0.8168 (tp) cc_final: 0.7913 (tp) REVERT: A 8 GLN cc_start: 0.6147 (OUTLIER) cc_final: 0.5328 (mt0) REVERT: A 10 LYS cc_start: 0.7201 (mttp) cc_final: 0.6749 (mttt) REVERT: A 80 GLU cc_start: 0.8150 (tt0) cc_final: 0.7900 (tt0) REVERT: B 150 ARG cc_start: 0.8059 (ttm-80) cc_final: 0.7647 (ttm-80) REVERT: B 173 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.8128 (tt0) REVERT: C 104 LYS cc_start: 0.8918 (mmtt) cc_final: 0.8681 (mmmt) REVERT: C 346 LYS cc_start: 0.7082 (ptpp) cc_final: 0.6790 (ptmm) REVERT: E 60 ASP cc_start: 0.7981 (p0) cc_final: 0.7395 (p0) REVERT: E 101 PHE cc_start: 0.8443 (OUTLIER) cc_final: 0.8026 (m-80) REVERT: E 174 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8226 (mp) REVERT: F 104 GLN cc_start: 0.7939 (OUTLIER) cc_final: 0.7550 (tt0) REVERT: H 125 ASN cc_start: 0.8139 (OUTLIER) cc_final: 0.7748 (t0) REVERT: J 9 MET cc_start: 0.3575 (tpt) cc_final: 0.3274 (tpt) REVERT: J 125 MET cc_start: 0.5735 (mmt) cc_final: 0.4092 (pmm) REVERT: K 88 PHE cc_start: 0.4227 (OUTLIER) cc_final: 0.3337 (t80) REVERT: M 8 LYS cc_start: 0.6486 (OUTLIER) cc_final: 0.5928 (ptmt) REVERT: M 68 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8381 (mt) REVERT: M 77 ARG cc_start: 0.7851 (OUTLIER) cc_final: 0.7225 (mtp-110) REVERT: N 46 ASP cc_start: 0.7733 (p0) cc_final: 0.7496 (p0) REVERT: N 109 ARG cc_start: 0.8182 (OUTLIER) cc_final: 0.7887 (ttt90) REVERT: N 136 ASP cc_start: 0.8231 (t0) cc_final: 0.7901 (t70) REVERT: N 160 GLU cc_start: 0.7738 (OUTLIER) cc_final: 0.6968 (pm20) REVERT: S 47 LYS cc_start: 0.6144 (OUTLIER) cc_final: 0.5896 (tmtt) REVERT: S 93 GLU cc_start: 0.8020 (mm-30) cc_final: 0.7788 (mt-10) REVERT: S 107 TYR cc_start: 0.8433 (m-80) cc_final: 0.8100 (m-80) REVERT: U 49 ASN cc_start: 0.7819 (t0) cc_final: 0.7591 (t0) REVERT: V 15 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8721 (mt) REVERT: V 32 ARG cc_start: 0.7725 (mtp180) cc_final: 0.7468 (mtp180) REVERT: V 98 ASN cc_start: 0.9250 (OUTLIER) cc_final: 0.8601 (m110) REVERT: W 60 TRP cc_start: 0.6257 (OUTLIER) cc_final: 0.5704 (p90) REVERT: W 83 GLU cc_start: 0.4899 (OUTLIER) cc_final: 0.4480 (pt0) REVERT: X 134 ASP cc_start: 0.7108 (t70) cc_final: 0.6730 (t0) REVERT: Y 67 GLU cc_start: 0.6525 (OUTLIER) cc_final: 0.6215 (pt0) REVERT: Z 135 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.7635 (mmm160) REVERT: b 39 ILE cc_start: 0.8652 (OUTLIER) cc_final: 0.8427 (tp) REVERT: b 307 GLU cc_start: 0.4980 (OUTLIER) cc_final: 0.4548 (tm-30) REVERT: b 356 ASN cc_start: 0.4806 (OUTLIER) cc_final: 0.4440 (m110) REVERT: b 458 GLU cc_start: 0.5724 (OUTLIER) cc_final: 0.5050 (tp30) REVERT: d 12 TYR cc_start: 0.8952 (m-80) cc_final: 0.8736 (m-80) REVERT: e 10 VAL cc_start: 0.8623 (t) cc_final: 0.8304 (t) REVERT: e 26 HIS cc_start: 0.8126 (OUTLIER) cc_final: 0.7860 (t-90) REVERT: f 54 ARG cc_start: 0.7701 (OUTLIER) cc_final: 0.7281 (mtp85) REVERT: f 99 ARG cc_start: 0.8297 (mtt180) cc_final: 0.8096 (mtt90) REVERT: g 20 ILE cc_start: 0.8919 (mm) cc_final: 0.8632 (tp) REVERT: h 92 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8585 (pp) REVERT: i 77 LEU cc_start: 0.8825 (OUTLIER) cc_final: 0.8406 (mp) REVERT: i 99 ARG cc_start: 0.5636 (mpt90) cc_final: 0.4659 (mmt180) REVERT: k 39 ARG cc_start: 0.5828 (OUTLIER) cc_final: 0.5162 (ttp80) REVERT: k 55 VAL cc_start: 0.8869 (OUTLIER) cc_final: 0.8604 (t) REVERT: m 207 GLN cc_start: 0.7518 (OUTLIER) cc_final: 0.6636 (mp10) REVERT: m 335 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.8003 (mp) REVERT: n 54 LYS cc_start: 0.7789 (mtmm) cc_final: 0.7477 (mtmt) REVERT: n 60 THR cc_start: 0.7856 (OUTLIER) cc_final: 0.7337 (p) REVERT: n 174 ARG cc_start: 0.6643 (mtt-85) cc_final: 0.6355 (mtm110) REVERT: n 214 ASP cc_start: 0.6146 (t70) cc_final: 0.5819 (t0) REVERT: n 376 LEU cc_start: 0.7280 (OUTLIER) cc_final: 0.6959 (mt) REVERT: o 97 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.6901 (mtt180) REVERT: o 100 HIS cc_start: 0.6896 (OUTLIER) cc_final: 0.5390 (m-70) REVERT: o 187 LYS cc_start: 0.4294 (OUTLIER) cc_final: 0.2084 (pptt) REVERT: p 33 GLN cc_start: 0.8915 (OUTLIER) cc_final: 0.8708 (pt0) REVERT: r 143 ARG cc_start: 0.7160 (mtm110) cc_final: 0.6752 (ptp-170) REVERT: t 38 LYS cc_start: 0.7210 (mmtt) cc_final: 0.6787 (mmtt) REVERT: t 97 LYS cc_start: 0.7891 (OUTLIER) cc_final: 0.7267 (ptpp) REVERT: t 227 ILE cc_start: 0.7747 (OUTLIER) cc_final: 0.7534 (pp) REVERT: t 244 ILE cc_start: 0.5809 (mm) cc_final: 0.5562 (mm) REVERT: u 1 MET cc_start: 0.7690 (mmm) cc_final: 0.7234 (mmp) REVERT: u 124 LYS cc_start: 0.5591 (ptmt) cc_final: 0.5086 (pttt) REVERT: v 97 LYS cc_start: 0.5750 (mtpt) cc_final: 0.5393 (mtmt) REVERT: v 117 MET cc_start: 0.6789 (tpp) cc_final: 0.6434 (tpp) REVERT: v 163 ASP cc_start: 0.5594 (OUTLIER) cc_final: 0.5218 (t70) REVERT: v 298 ASP cc_start: 0.7152 (OUTLIER) cc_final: 0.6910 (m-30) REVERT: x 190 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.7779 (mp) REVERT: x 214 ASP cc_start: 0.5435 (OUTLIER) cc_final: 0.4677 (p0) REVERT: x 248 LYS cc_start: 0.6326 (mmmt) cc_final: 0.5887 (mmtm) REVERT: x 424 ASN cc_start: 0.7246 (OUTLIER) cc_final: 0.6735 (m-40) REVERT: x 509 MET cc_start: 0.6437 (mmm) cc_final: 0.6231 (mmt) REVERT: y 226 ASP cc_start: 0.4325 (OUTLIER) cc_final: 0.4056 (t0) REVERT: z 37 LEU cc_start: 0.8493 (OUTLIER) cc_final: 0.8181 (tt) outliers start: 655 outliers final: 475 residues processed: 1682 average time/residue: 1.3451 time to fit residues: 4006.2955 Evaluate side-chains 1606 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 523 poor density : 1083 time to evaluate : 8.023 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 18 TRP 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 51 LEU Chi-restraints excluded: chain L residue 54 LEU Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain L residue 176 GLU Chi-restraints excluded: chain a residue 65 GLN Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 80 THR Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain A residue 8 GLN Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 33 ASP Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 52 SER Chi-restraints excluded: chain A residue 61 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 175 VAL Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 57 VAL Chi-restraints excluded: chain B residue 71 GLU Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 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 109 HIS Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 126 LYS Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 173 GLN Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 211 GLN Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 301 THR Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 336 VAL Chi-restraints excluded: chain B residue 342 LEU 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 34 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 193 LYS Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 265 GLU Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 281 ILE Chi-restraints excluded: chain C residue 287 THR Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 81 HIS Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 85 ILE Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 174 LEU Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 104 GLN Chi-restraints excluded: chain F residue 142 SER Chi-restraints excluded: chain G residue 24 ASN Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 47 SER Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 122 LYS Chi-restraints excluded: chain H residue 125 ASN Chi-restraints excluded: chain H residue 142 ASP Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 99 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 168 ASP Chi-restraints excluded: chain K residue 43 GLU Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 86 LYS Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 89 THR Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 99 LEU Chi-restraints excluded: chain K residue 100 LEU Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 114 SER Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 188 THR Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 68 LEU Chi-restraints excluded: chain M residue 77 ARG Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 80 THR Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 109 ARG Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain P residue 7 THR Chi-restraints excluded: chain P residue 22 LEU Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 139 TYR Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 32 LEU 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 104 LEU Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 8 GLN Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 47 LYS Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 124 LEU Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 52 MET Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 41 ILE Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 59 ASP Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain V residue 4 ASN Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 63 LYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 9 LEU 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 52 VAL Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 83 GLU Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 164 THR Chi-restraints excluded: chain W residue 175 ILE Chi-restraints excluded: chain W residue 183 ASP Chi-restraints excluded: chain W residue 189 CYS Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain X residue 14 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 9 SER Chi-restraints excluded: chain Y residue 26 GLN Chi-restraints excluded: chain Y residue 42 GLN Chi-restraints excluded: chain Y residue 67 GLU Chi-restraints excluded: chain Y residue 95 VAL Chi-restraints excluded: chain Y residue 126 LEU Chi-restraints excluded: chain Z residue 24 VAL Chi-restraints excluded: chain Z residue 31 GLU Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 51 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 62 VAL Chi-restraints excluded: chain Z residue 135 ARG Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 115 LEU Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 121 SER Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 166 ASN Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 170 LEU Chi-restraints excluded: chain b residue 181 SER Chi-restraints excluded: chain b residue 201 THR Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 307 GLU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 356 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 382 VAL 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 435 ILE Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 458 GLU Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain b residue 488 ASP Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain c residue 41 LEU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 81 VAL Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 96 VAL 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 d residue 107 VAL Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 26 HIS Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 76 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 120 THR Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 54 ARG Chi-restraints excluded: chain f residue 58 GLU Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 36 LYS Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 92 LEU Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 37 THR Chi-restraints excluded: chain i residue 77 LEU Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 71 SER Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 33 LYS Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 55 VAL Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 48 ILE Chi-restraints excluded: chain m residue 52 LYS Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 118 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 166 GLU Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 290 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 335 LEU Chi-restraints excluded: chain m residue 367 CYS Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 4 LYS Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 35 LEU Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 61 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 68 ILE Chi-restraints excluded: chain n residue 91 THR Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 113 THR Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 200 LEU Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 217 ILE Chi-restraints excluded: chain n residue 228 LEU Chi-restraints excluded: chain n residue 243 ILE Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 390 GLU Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain o residue 95 VAL Chi-restraints excluded: chain o residue 97 ARG Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 104 GLU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 157 LEU Chi-restraints excluded: chain o residue 187 LYS Chi-restraints excluded: chain o residue 193 VAL Chi-restraints excluded: chain p residue 17 ARG Chi-restraints excluded: chain p residue 33 GLN Chi-restraints excluded: chain p residue 38 ASP Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 42 CYS Chi-restraints excluded: chain p residue 47 VAL Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 194 THR Chi-restraints excluded: chain q residue 202 VAL Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 241 GLU Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 383 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 395 GLU Chi-restraints excluded: chain q residue 396 ILE Chi-restraints excluded: chain q residue 409 LEU Chi-restraints excluded: chain q residue 446 THR Chi-restraints excluded: chain r residue 71 SER Chi-restraints excluded: chain r residue 85 ASP Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 133 MET Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 189 LEU Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 195 LEU Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 97 LYS Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 155 ILE Chi-restraints excluded: chain t residue 171 THR Chi-restraints excluded: chain t residue 183 VAL Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain t residue 215 ILE Chi-restraints excluded: chain t residue 227 ILE Chi-restraints excluded: chain t residue 247 VAL Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 277 VAL Chi-restraints excluded: chain t residue 306 THR Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain v residue 9 ASN Chi-restraints excluded: chain v residue 33 ILE Chi-restraints excluded: chain v residue 37 SER Chi-restraints excluded: chain v residue 41 ASN Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 135 VAL Chi-restraints excluded: chain v residue 163 ASP Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 224 VAL Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 298 ASP Chi-restraints excluded: chain w residue 34 LEU Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 65 LEU Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 97 THR Chi-restraints excluded: chain w residue 151 ASN Chi-restraints excluded: chain w residue 179 LEU Chi-restraints excluded: chain x residue 3 THR Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 25 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 145 THR Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 190 LEU Chi-restraints excluded: chain x residue 214 ASP Chi-restraints excluded: chain x residue 223 ASP Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 344 LYS Chi-restraints excluded: chain x residue 375 VAL Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 466 THR Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 495 SER Chi-restraints excluded: chain x residue 496 VAL Chi-restraints excluded: chain y residue 3 THR Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 175 SER Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 198 VAL Chi-restraints excluded: chain y residue 211 THR Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain z residue 33 ILE Chi-restraints excluded: chain z residue 37 LEU Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 46 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 1127 optimal weight: 10.0000 chunk 857 optimal weight: 0.8980 chunk 592 optimal weight: 0.5980 chunk 126 optimal weight: 20.0000 chunk 544 optimal weight: 0.0670 chunk 766 optimal weight: 20.0000 chunk 1144 optimal weight: 20.0000 chunk 1212 optimal weight: 10.0000 chunk 598 optimal weight: 0.0020 chunk 1085 optimal weight: 10.0000 chunk 326 optimal weight: 2.9990 overall best weight: 0.9128 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 103 ASN L 106 GLN ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 48 GLN D 39 GLN ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 59 GLN G 61 GLN G 232 HIS H 59 ASN H 157 ASN H 163 GLN M 27 GLN M 41 GLN N 195 ASN Q 126 GLN Q 135 GLN S 62 ASN U 52 ASN W 159 HIS Y 66 GLN Z 36 HIS f 77 ASN h 76 GLN ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 156 ASN n 69 GLN r 13 GLN r 205 GLN v 82 ASN ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 195 GLN x 271 GLN x 449 GLN ** y 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7665 moved from start: 0.1891 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.085 157929 Z= 0.129 Angle : 0.584 14.192 229770 Z= 0.300 Chirality : 0.036 0.271 28452 Planarity : 0.004 0.065 16468 Dihedral : 23.368 179.796 63496 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.22 % Allowed : 7.76 % Favored : 92.03 % Rotamer: Outliers : 5.37 % Allowed : 27.68 % Favored : 66.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.53 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.68 (0.08), residues: 9279 helix: 0.56 (0.09), residues: 3311 sheet: -0.88 (0.14), residues: 1276 loop : -2.53 (0.08), residues: 4692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP x 304 HIS 0.006 0.001 HIS x 241 PHE 0.031 0.001 PHE b 262 TYR 0.025 0.001 TYR b 175 ARG 0.011 0.000 ARG x 432 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1727 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 434 poor density : 1293 time to evaluate : 8.067 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 58 MET cc_start: 0.7533 (mtp) cc_final: 0.7283 (mtm) REVERT: a 112 ILE cc_start: 0.8693 (mm) cc_final: 0.8434 (mm) REVERT: A 8 GLN cc_start: 0.6035 (OUTLIER) cc_final: 0.5125 (mt0) REVERT: A 80 GLU cc_start: 0.8150 (tt0) cc_final: 0.7845 (tt0) REVERT: A 119 LYS cc_start: 0.7191 (OUTLIER) cc_final: 0.6560 (mtpt) REVERT: B 126 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.8434 (mmtp) REVERT: B 180 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7613 (tt0) REVERT: C 104 LYS cc_start: 0.8916 (mmtt) cc_final: 0.8705 (mmmt) REVERT: C 346 LYS cc_start: 0.6793 (ptpp) cc_final: 0.6527 (ptmm) REVERT: D 140 ARG cc_start: 0.6383 (ttt180) cc_final: 0.6076 (ttt180) REVERT: E 62 THR cc_start: 0.8529 (OUTLIER) cc_final: 0.8119 (m) REVERT: F 76 TYR cc_start: 0.7969 (t80) cc_final: 0.7749 (t80) REVERT: J 9 MET cc_start: 0.4138 (tpt) cc_final: 0.3790 (tpt) REVERT: J 125 MET cc_start: 0.5448 (mmt) cc_final: 0.3934 (pmm) REVERT: K 88 PHE cc_start: 0.3775 (OUTLIER) cc_final: 0.3015 (t80) REVERT: K 272 LYS cc_start: 0.2505 (OUTLIER) cc_final: 0.2281 (pttt) REVERT: M 77 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.7281 (mtp-110) REVERT: N 46 ASP cc_start: 0.7767 (p0) cc_final: 0.7490 (p0) REVERT: N 103 GLU cc_start: 0.8327 (mt-10) cc_final: 0.8009 (mt-10) REVERT: N 136 ASP cc_start: 0.8045 (t0) cc_final: 0.7698 (t0) REVERT: P 3 ARG cc_start: 0.7662 (OUTLIER) cc_final: 0.5813 (mpt90) REVERT: S 107 TYR cc_start: 0.8401 (m-80) cc_final: 0.8188 (m-80) REVERT: S 110 MET cc_start: 0.7864 (mmm) cc_final: 0.7552 (mtp) REVERT: T 118 GLU cc_start: 0.4962 (OUTLIER) cc_final: 0.4299 (tm-30) REVERT: U 28 PHE cc_start: 0.6944 (t80) cc_final: 0.6629 (t80) REVERT: V 15 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8616 (mt) REVERT: W 60 TRP cc_start: 0.6251 (OUTLIER) cc_final: 0.5708 (p90) REVERT: W 170 GLU cc_start: 0.6751 (mt-10) cc_final: 0.6314 (mp0) REVERT: X 134 ASP cc_start: 0.6961 (t70) cc_final: 0.6604 (t0) REVERT: Y 54 ASP cc_start: 0.7172 (OUTLIER) cc_final: 0.6517 (p0) REVERT: b 185 ARG cc_start: 0.6734 (mtp-110) cc_final: 0.6420 (mtp180) REVERT: b 307 GLU cc_start: 0.4697 (OUTLIER) cc_final: 0.4492 (tm-30) REVERT: b 318 MET cc_start: 0.6228 (OUTLIER) cc_final: 0.5517 (mpp) REVERT: b 334 LYS cc_start: 0.7740 (OUTLIER) cc_final: 0.7508 (mtpt) REVERT: c 71 GLN cc_start: 0.7071 (pm20) cc_final: 0.6724 (tp40) REVERT: g 54 ILE cc_start: 0.8828 (mm) cc_final: 0.8530 (mt) REVERT: h 102 GLU cc_start: 0.7152 (OUTLIER) cc_final: 0.6628 (tm-30) REVERT: i 99 ARG cc_start: 0.5633 (mpt90) cc_final: 0.4638 (mmt180) REVERT: k 74 LYS cc_start: 0.7379 (mttm) cc_final: 0.6998 (tppt) REVERT: m 104 TYR cc_start: 0.7744 (m-80) cc_final: 0.7405 (m-80) REVERT: n 60 THR cc_start: 0.7302 (OUTLIER) cc_final: 0.6866 (p) REVERT: n 174 ARG cc_start: 0.6289 (mtt-85) cc_final: 0.5865 (mtm180) REVERT: n 214 ASP cc_start: 0.6313 (t70) cc_final: 0.6113 (t0) REVERT: n 376 LEU cc_start: 0.7435 (OUTLIER) cc_final: 0.7212 (mt) REVERT: o 100 HIS cc_start: 0.6842 (OUTLIER) cc_final: 0.5397 (m-70) REVERT: p 33 GLN cc_start: 0.8758 (OUTLIER) cc_final: 0.8442 (pt0) REVERT: q 414 ASN cc_start: 0.7188 (t0) cc_final: 0.6972 (t0) REVERT: t 38 LYS cc_start: 0.7227 (mmtt) cc_final: 0.6775 (mmtt) REVERT: t 56 VAL cc_start: 0.8345 (t) cc_final: 0.8114 (t) REVERT: t 244 ILE cc_start: 0.5675 (mm) cc_final: 0.5440 (mm) REVERT: t 266 PHE cc_start: 0.5016 (m-10) cc_final: 0.4720 (m-10) REVERT: u 1 MET cc_start: 0.7651 (mmm) cc_final: 0.7131 (mmp) REVERT: v 117 MET cc_start: 0.6827 (tpp) cc_final: 0.6371 (tpp) REVERT: v 194 GLU cc_start: 0.5249 (mp0) cc_final: 0.3676 (tm-30) REVERT: w 103 LYS cc_start: 0.7285 (OUTLIER) cc_final: 0.6359 (mtmp) REVERT: x 142 HIS cc_start: 0.5410 (OUTLIER) cc_final: 0.4033 (p90) REVERT: x 214 ASP cc_start: 0.4941 (OUTLIER) cc_final: 0.4297 (p0) REVERT: x 248 LYS cc_start: 0.6485 (mmmt) cc_final: 0.6084 (mmtm) REVERT: x 424 ASN cc_start: 0.6842 (OUTLIER) cc_final: 0.6374 (m-40) outliers start: 434 outliers final: 242 residues processed: 1650 average time/residue: 1.2813 time to fit residues: 3681.5470 Evaluate side-chains 1404 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 1138 time to evaluate : 7.991 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 13 HIS Chi-restraints excluded: chain L residue 22 VAL Chi-restraints excluded: chain L residue 54 LEU Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 103 ASP Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain A residue 8 GLN Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 52 SER Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 119 LYS Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain B residue 71 GLU Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 109 HIS Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 126 LYS Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain G residue 24 ASN Chi-restraints excluded: chain G residue 26 LEU Chi-restraints excluded: chain G residue 27 THR Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 138 THR Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 168 ASP Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 86 LYS Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 89 THR Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 114 SER Chi-restraints excluded: chain K residue 186 ILE Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 272 LYS Chi-restraints excluded: chain M residue 5 SER Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 77 ARG Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 195 ASN Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 139 TYR Chi-restraints excluded: chain Q residue 32 LEU Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 28 GLU Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain W residue 10 VAL Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 56 ILE Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 183 ASP Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 40 LEU Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 65 GLN Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 181 SER Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 307 GLU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 318 MET Chi-restraints excluded: chain b residue 334 LYS Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 382 VAL Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 112 LYS Chi-restraints excluded: chain m residue 118 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 243 ILE Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 382 SER Chi-restraints excluded: chain n residue 390 GLU Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain p residue 33 GLN Chi-restraints excluded: chain p residue 42 CYS Chi-restraints excluded: chain q residue 202 VAL Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 395 GLU Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 195 LEU Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 155 ILE Chi-restraints excluded: chain t residue 201 LEU Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 306 THR Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 65 LEU Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 92 LEU Chi-restraints excluded: chain w residue 103 LYS Chi-restraints excluded: chain w residue 179 LEU Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 151 PHE Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 214 ASP Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 348 THR Chi-restraints excluded: chain x residue 372 GLU Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 22 THR Chi-restraints excluded: chain y residue 28 VAL Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 211 THR Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain z residue 9 SER Chi-restraints excluded: chain z residue 33 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 1009 optimal weight: 20.0000 chunk 688 optimal weight: 5.9990 chunk 17 optimal weight: 10.0000 chunk 902 optimal weight: 20.0000 chunk 500 optimal weight: 9.9990 chunk 1034 optimal weight: 20.0000 chunk 837 optimal weight: 20.0000 chunk 1 optimal weight: 0.7980 chunk 618 optimal weight: 10.0000 chunk 1087 optimal weight: 20.0000 chunk 305 optimal weight: 5.9990 overall best weight: 6.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 12 ASN ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 173 GLN ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 48 GLN F 146 GLN F 225 GLN ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 59 GLN H 59 ASN H 157 ASN K 214 ASN K 245 ASN M 27 GLN M 41 GLN N 195 ASN P 118 GLN Q 15 HIS ** Q 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 98 HIS U 88 GLN b 72 ASN ** b 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 76 GLN k 57 ASN n 386 ASN n 437 ASN ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 13 GLN r 256 ASN t 269 GLN v 9 ASN v 144 GLN ** v 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 225 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7822 moved from start: 0.1447 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.117 157929 Z= 0.317 Angle : 0.702 14.441 229770 Z= 0.357 Chirality : 0.042 0.345 28452 Planarity : 0.005 0.080 16468 Dihedral : 23.416 179.982 63224 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 8.89 Ramachandran Plot: Outliers : 0.24 % Allowed : 10.09 % Favored : 89.68 % Rotamer: Outliers : 7.08 % Allowed : 26.68 % Favored : 66.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.21 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.08), residues: 9279 helix: 0.39 (0.09), residues: 3296 sheet: -0.92 (0.15), residues: 1280 loop : -2.55 (0.08), residues: 4703 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP r 147 HIS 0.009 0.001 HIS B 163 PHE 0.030 0.002 PHE b 278 TYR 0.026 0.002 TYR b 420 ARG 0.010 0.001 ARG q 252 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1697 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 573 poor density : 1124 time to evaluate : 7.796 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 GLN cc_start: 0.6118 (OUTLIER) cc_final: 0.5239 (mt0) REVERT: A 70 ARG cc_start: 0.7712 (ttm170) cc_final: 0.7354 (ptm160) REVERT: A 80 GLU cc_start: 0.8161 (tt0) cc_final: 0.7869 (tt0) REVERT: A 119 LYS cc_start: 0.7482 (OUTLIER) cc_final: 0.6868 (mtpt) REVERT: B 102 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8356 (tp) REVERT: C 104 LYS cc_start: 0.8905 (mmtt) cc_final: 0.8681 (mmmt) REVERT: C 222 VAL cc_start: 0.8870 (OUTLIER) cc_final: 0.8629 (t) REVERT: C 288 ARG cc_start: 0.6926 (ttp-170) cc_final: 0.6720 (ttp-170) REVERT: C 346 LYS cc_start: 0.7022 (ptpp) cc_final: 0.6640 (ptmm) REVERT: D 234 ASP cc_start: 0.6071 (OUTLIER) cc_final: 0.5691 (p0) REVERT: E 30 LEU cc_start: 0.7906 (mt) cc_final: 0.7682 (mt) REVERT: F 104 GLN cc_start: 0.7996 (OUTLIER) cc_final: 0.7595 (tt0) REVERT: J 9 MET cc_start: 0.4112 (tpt) cc_final: 0.3625 (tpt) REVERT: K 88 PHE cc_start: 0.4115 (OUTLIER) cc_final: 0.3299 (t80) REVERT: M 8 LYS cc_start: 0.6556 (OUTLIER) cc_final: 0.5918 (ptmt) REVERT: M 68 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8422 (mt) REVERT: M 77 ARG cc_start: 0.7843 (OUTLIER) cc_final: 0.7211 (mtp-110) REVERT: M 107 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7856 (mt-10) REVERT: N 46 ASP cc_start: 0.7768 (p0) cc_final: 0.7535 (p0) REVERT: N 136 ASP cc_start: 0.8208 (t0) cc_final: 0.7891 (t70) REVERT: N 160 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7057 (pm20) REVERT: O 40 GLU cc_start: 0.7128 (OUTLIER) cc_final: 0.6897 (mt-10) REVERT: P 3 ARG cc_start: 0.7645 (OUTLIER) cc_final: 0.5748 (mpt90) REVERT: Q 148 GLU cc_start: 0.4195 (OUTLIER) cc_final: 0.3356 (pp20) REVERT: S 47 LYS cc_start: 0.6045 (OUTLIER) cc_final: 0.5731 (tmtt) REVERT: S 110 MET cc_start: 0.7891 (mmm) cc_final: 0.7626 (mtp) REVERT: V 15 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8744 (mt) REVERT: W 1 MET cc_start: 0.4695 (mtm) cc_final: 0.3673 (pmm) REVERT: W 60 TRP cc_start: 0.6288 (OUTLIER) cc_final: 0.5758 (p90) REVERT: W 123 ASP cc_start: 0.4155 (p0) cc_final: 0.3902 (p0) REVERT: W 162 GLU cc_start: 0.6559 (OUTLIER) cc_final: 0.5521 (tm-30) REVERT: X 134 ASP cc_start: 0.7508 (t70) cc_final: 0.7189 (t0) REVERT: Y 67 GLU cc_start: 0.6537 (OUTLIER) cc_final: 0.6202 (pt0) REVERT: b 318 MET cc_start: 0.6375 (OUTLIER) cc_final: 0.5045 (mpp) REVERT: b 356 ASN cc_start: 0.4713 (OUTLIER) cc_final: 0.4394 (m110) REVERT: b 369 ARG cc_start: 0.5120 (OUTLIER) cc_final: 0.4437 (ptt90) REVERT: b 458 GLU cc_start: 0.5995 (tm-30) cc_final: 0.5431 (tm-30) REVERT: d 12 TYR cc_start: 0.8962 (m-80) cc_final: 0.8721 (m-80) REVERT: f 54 ARG cc_start: 0.7707 (OUTLIER) cc_final: 0.7275 (mtp85) REVERT: h 92 LEU cc_start: 0.8789 (OUTLIER) cc_final: 0.8548 (pp) REVERT: h 102 GLU cc_start: 0.7294 (OUTLIER) cc_final: 0.6655 (tm-30) REVERT: i 99 ARG cc_start: 0.5790 (mpt90) cc_final: 0.4744 (mmt180) REVERT: k 39 ARG cc_start: 0.5908 (OUTLIER) cc_final: 0.5146 (ttp80) REVERT: k 74 LYS cc_start: 0.7764 (mttm) cc_final: 0.7388 (tppt) REVERT: m 115 MET cc_start: 0.7512 (mmm) cc_final: 0.7205 (tpp) REVERT: m 207 GLN cc_start: 0.7814 (OUTLIER) cc_final: 0.6771 (mp-120) REVERT: n 60 THR cc_start: 0.7525 (OUTLIER) cc_final: 0.7067 (p) REVERT: n 174 ARG cc_start: 0.6589 (mtt-85) cc_final: 0.6052 (mtm180) REVERT: n 376 LEU cc_start: 0.7417 (OUTLIER) cc_final: 0.7017 (mt) REVERT: o 142 LYS cc_start: 0.5995 (OUTLIER) cc_final: 0.5611 (mtpp) REVERT: r 143 ARG cc_start: 0.7161 (OUTLIER) cc_final: 0.6800 (ptp-170) REVERT: r 180 LYS cc_start: 0.8266 (OUTLIER) cc_final: 0.7845 (mtpt) REVERT: t 38 LYS cc_start: 0.7184 (mmtt) cc_final: 0.6745 (mmtt) REVERT: t 44 GLN cc_start: 0.6584 (OUTLIER) cc_final: 0.5843 (mm-40) REVERT: t 48 LYS cc_start: 0.5926 (OUTLIER) cc_final: 0.5595 (mptt) REVERT: t 244 ILE cc_start: 0.5772 (mm) cc_final: 0.5483 (mm) REVERT: u 1 MET cc_start: 0.7692 (mmm) cc_final: 0.7208 (mmp) REVERT: v 59 ARG cc_start: 0.5062 (OUTLIER) cc_final: 0.4189 (ptp90) REVERT: v 117 MET cc_start: 0.6995 (tpp) cc_final: 0.6608 (mpp) REVERT: v 163 ASP cc_start: 0.5788 (OUTLIER) cc_final: 0.5404 (t70) REVERT: w 155 ASP cc_start: 0.7070 (m-30) cc_final: 0.6596 (m-30) REVERT: x 129 VAL cc_start: 0.2141 (m) cc_final: 0.1743 (m) REVERT: x 248 LYS cc_start: 0.6146 (mmmt) cc_final: 0.5784 (mmtm) REVERT: x 424 ASN cc_start: 0.7377 (OUTLIER) cc_final: 0.6853 (m-40) REVERT: y 219 GLU cc_start: 0.7472 (mt-10) cc_final: 0.6961 (mt-10) REVERT: z 45 LYS cc_start: 0.4596 (OUTLIER) cc_final: 0.3007 (tttm) outliers start: 573 outliers final: 422 residues processed: 1583 average time/residue: 1.2346 time to fit residues: 3423.2762 Evaluate side-chains 1527 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 461 poor density : 1066 time to evaluate : 7.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 54 LEU 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 93 ILE Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain a residue 65 GLN Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain A residue 8 GLN Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 52 SER Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 119 LYS Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 130 SER Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 71 GLU Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 101 SER Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 124 LYS Chi-restraints excluded: chain B residue 126 LYS Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 336 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 258 LEU Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 85 ILE Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 174 LEU Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 104 GLN Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 47 SER Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 138 THR Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 157 ASN Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 168 ASP Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 86 LYS Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 89 THR Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 114 SER Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 186 ILE Chi-restraints excluded: chain K residue 188 THR Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 234 LEU Chi-restraints excluded: chain K residue 245 ASN Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 68 LEU Chi-restraints excluded: chain M residue 77 ARG Chi-restraints excluded: chain M residue 107 GLU Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 80 THR Chi-restraints excluded: chain N residue 89 VAL Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 40 GLU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 7 THR Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 58 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 139 TYR Chi-restraints excluded: chain Q residue 32 LEU Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 71 LEU 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 122 ILE Chi-restraints excluded: chain Q residue 148 GLU Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 47 LYS Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 124 LEU Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 36 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 52 MET Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 59 ASP Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain W residue 9 LEU Chi-restraints excluded: chain W residue 10 VAL Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 56 ILE Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 162 GLU Chi-restraints excluded: chain W residue 164 THR Chi-restraints excluded: chain W residue 183 ASP Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain X residue 14 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 65 GLN Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 9 SER Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 67 GLU Chi-restraints excluded: chain Z residue 31 GLU Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 51 LEU Chi-restraints excluded: chain Z residue 62 VAL Chi-restraints excluded: chain Z residue 132 SER Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 121 SER Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 166 ASN Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 181 SER Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 318 MET Chi-restraints excluded: chain b residue 328 VAL Chi-restraints excluded: chain b residue 356 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 86 ARG Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 107 VAL Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 120 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 54 ARG Chi-restraints excluded: chain f residue 66 VAL Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 36 LYS Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 66 SER Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 46 THR Chi-restraints excluded: chain h residue 92 LEU Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 52 LYS Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 118 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 133 ASP Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 180 THR Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 290 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 367 CYS Chi-restraints excluded: chain m residue 377 ASP Chi-restraints excluded: chain m residue 388 VAL Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 91 THR Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 211 SER Chi-restraints excluded: chain n residue 217 ILE Chi-restraints excluded: chain n residue 243 ILE Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 387 VAL Chi-restraints excluded: chain n residue 390 GLU Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 446 LYS Chi-restraints excluded: chain o residue 95 VAL Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 142 LYS Chi-restraints excluded: chain o residue 157 LEU Chi-restraints excluded: chain p residue 17 ARG Chi-restraints excluded: chain p residue 38 ASP Chi-restraints excluded: chain p residue 42 CYS Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain q residue 194 THR Chi-restraints excluded: chain q residue 195 THR Chi-restraints excluded: chain q residue 202 VAL Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 395 GLU Chi-restraints excluded: chain q residue 396 ILE Chi-restraints excluded: chain q residue 431 THR Chi-restraints excluded: chain q residue 446 THR Chi-restraints excluded: chain r residue 143 ARG Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 180 LYS Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 195 LEU Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 230 MET Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain t residue 44 GLN Chi-restraints excluded: chain t residue 48 LYS Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 93 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 155 ILE Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 171 THR Chi-restraints excluded: chain t residue 201 LEU Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain t residue 215 ILE Chi-restraints excluded: chain t residue 247 VAL Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 262 SER Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 269 GLN Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain v residue 9 ASN Chi-restraints excluded: chain v residue 41 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 59 ARG Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 163 ASP Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 212 ASP Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain w residue 34 LEU Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 103 LYS Chi-restraints excluded: chain w residue 158 TRP Chi-restraints excluded: chain w residue 179 LEU Chi-restraints excluded: chain x residue 17 GLN Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 145 THR Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 179 MET Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 223 ASP Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 332 TYR Chi-restraints excluded: chain x residue 372 GLU Chi-restraints excluded: chain x residue 375 VAL Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 460 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 495 SER Chi-restraints excluded: chain x residue 496 VAL Chi-restraints excluded: chain y residue 3 THR Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 22 THR Chi-restraints excluded: chain y residue 28 VAL Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 175 SER Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 4 SER Chi-restraints excluded: chain z residue 9 SER Chi-restraints excluded: chain z residue 45 LYS Chi-restraints excluded: chain z residue 46 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 407 optimal weight: 6.9990 chunk 1091 optimal weight: 10.0000 chunk 239 optimal weight: 9.9990 chunk 711 optimal weight: 7.9990 chunk 299 optimal weight: 4.9990 chunk 1213 optimal weight: 10.0000 chunk 1007 optimal weight: 20.0000 chunk 561 optimal weight: 8.9990 chunk 100 optimal weight: 8.9990 chunk 401 optimal weight: 8.9990 chunk 636 optimal weight: 9.9990 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 157 ASN H 163 GLN M 27 GLN M 41 GLN ** Q 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 98 HIS U 87 ASN ** b 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 500 GLN n 386 ASN n 437 ASN ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 113 GLN r 13 GLN v 9 ASN ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7840 moved from start: 0.1374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.133 157929 Z= 0.357 Angle : 0.734 13.965 229770 Z= 0.372 Chirality : 0.044 0.371 28452 Planarity : 0.006 0.079 16468 Dihedral : 23.470 179.647 63219 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 9.32 Ramachandran Plot: Outliers : 0.25 % Allowed : 10.24 % Favored : 89.51 % Rotamer: Outliers : 8.49 % Allowed : 26.01 % Favored : 65.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.21 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.91 (0.08), residues: 9279 helix: 0.25 (0.09), residues: 3295 sheet: -0.95 (0.14), residues: 1297 loop : -2.59 (0.08), residues: 4687 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP n 431 HIS 0.009 0.001 HIS B 163 PHE 0.030 0.002 PHE b 278 TYR 0.026 0.002 TYR b 420 ARG 0.008 0.001 ARG C 300 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1790 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 687 poor density : 1103 time to evaluate : 8.197 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: L 134 GLU cc_start: 0.4265 (OUTLIER) cc_final: 0.3265 (tp30) REVERT: L 176 GLU cc_start: 0.6761 (OUTLIER) cc_final: 0.6468 (mt-10) REVERT: A 8 GLN cc_start: 0.6127 (OUTLIER) cc_final: 0.5279 (mt0) REVERT: A 80 GLU cc_start: 0.8309 (tt0) cc_final: 0.8006 (tt0) REVERT: A 119 LYS cc_start: 0.7520 (OUTLIER) cc_final: 0.6898 (mtpt) REVERT: B 102 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8368 (tp) REVERT: C 104 LYS cc_start: 0.8930 (mmtt) cc_final: 0.8698 (mmmt) REVERT: C 138 ARG cc_start: 0.8923 (OUTLIER) cc_final: 0.8645 (ttt-90) REVERT: C 288 ARG cc_start: 0.6947 (ttp-170) cc_final: 0.6729 (ttp-170) REVERT: C 346 LYS cc_start: 0.7086 (ptpp) cc_final: 0.6823 (ptmm) REVERT: D 234 ASP cc_start: 0.6214 (OUTLIER) cc_final: 0.5652 (p0) REVERT: E 30 LEU cc_start: 0.7935 (mt) cc_final: 0.7716 (mt) REVERT: E 31 ARG cc_start: 0.8398 (OUTLIER) cc_final: 0.7699 (ptp90) REVERT: E 60 ASP cc_start: 0.7897 (p0) cc_final: 0.7696 (p0) REVERT: H 125 ASN cc_start: 0.8187 (OUTLIER) cc_final: 0.7795 (t0) REVERT: J 9 MET cc_start: 0.4157 (tpt) cc_final: 0.3632 (tpt) REVERT: J 125 MET cc_start: 0.5397 (mmt) cc_final: 0.4005 (pmm) REVERT: K 88 PHE cc_start: 0.4129 (OUTLIER) cc_final: 0.3298 (t80) REVERT: M 8 LYS cc_start: 0.6716 (OUTLIER) cc_final: 0.6149 (ptmt) REVERT: M 41 GLN cc_start: 0.7759 (OUTLIER) cc_final: 0.7552 (tp40) REVERT: M 68 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8426 (mt) REVERT: M 77 ARG cc_start: 0.7858 (OUTLIER) cc_final: 0.7206 (mtp-110) REVERT: M 107 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7851 (mt-10) REVERT: N 46 ASP cc_start: 0.7803 (p0) cc_final: 0.7583 (p0) REVERT: N 136 ASP cc_start: 0.8271 (t0) cc_final: 0.7960 (t70) REVERT: N 160 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7201 (pm20) REVERT: N 188 ARG cc_start: 0.7026 (OUTLIER) cc_final: 0.6599 (ptt-90) REVERT: O 40 GLU cc_start: 0.7018 (OUTLIER) cc_final: 0.6776 (mt-10) REVERT: P 3 ARG cc_start: 0.7626 (OUTLIER) cc_final: 0.5721 (mpt90) REVERT: Q 148 GLU cc_start: 0.4511 (OUTLIER) cc_final: 0.3668 (pp20) REVERT: S 47 LYS cc_start: 0.5995 (OUTLIER) cc_final: 0.5765 (ttpp) REVERT: S 110 MET cc_start: 0.7931 (mmm) cc_final: 0.7683 (mtp) REVERT: T 104 GLU cc_start: 0.6758 (tp30) cc_final: 0.6475 (tp30) REVERT: T 118 GLU cc_start: 0.5223 (OUTLIER) cc_final: 0.4417 (tm-30) REVERT: U 49 ASN cc_start: 0.7794 (t0) cc_final: 0.7564 (t0) REVERT: V 15 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8743 (mt) REVERT: V 98 ASN cc_start: 0.9257 (OUTLIER) cc_final: 0.8610 (m110) REVERT: W 1 MET cc_start: 0.4794 (mtm) cc_final: 0.3623 (pmm) REVERT: W 60 TRP cc_start: 0.6350 (OUTLIER) cc_final: 0.5720 (p90) REVERT: W 152 GLU cc_start: 0.3417 (mp0) cc_final: 0.2726 (pm20) REVERT: W 162 GLU cc_start: 0.6611 (OUTLIER) cc_final: 0.5579 (tm-30) REVERT: X 134 ASP cc_start: 0.7566 (t70) cc_final: 0.7177 (t0) REVERT: Y 67 GLU cc_start: 0.6579 (OUTLIER) cc_final: 0.6205 (pt0) REVERT: Z 135 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.7616 (mmm160) REVERT: b 318 MET cc_start: 0.6454 (OUTLIER) cc_final: 0.5086 (mpp) REVERT: b 356 ASN cc_start: 0.4729 (OUTLIER) cc_final: 0.4415 (m110) REVERT: b 369 ARG cc_start: 0.5180 (OUTLIER) cc_final: 0.4591 (ptt180) REVERT: b 458 GLU cc_start: 0.5681 (tm-30) cc_final: 0.5239 (tm-30) REVERT: d 12 TYR cc_start: 0.8960 (m-80) cc_final: 0.8747 (m-80) REVERT: f 54 ARG cc_start: 0.7769 (OUTLIER) cc_final: 0.7332 (mtp85) REVERT: h 92 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8599 (pp) REVERT: h 102 GLU cc_start: 0.7302 (OUTLIER) cc_final: 0.6676 (tm-30) REVERT: i 77 LEU cc_start: 0.8889 (OUTLIER) cc_final: 0.8463 (mp) REVERT: i 99 ARG cc_start: 0.5643 (mpt90) cc_final: 0.4666 (mmt180) REVERT: k 39 ARG cc_start: 0.5896 (OUTLIER) cc_final: 0.5158 (ttp80) REVERT: m 207 GLN cc_start: 0.7832 (OUTLIER) cc_final: 0.6871 (mp10) REVERT: m 430 ILE cc_start: 0.8274 (OUTLIER) cc_final: 0.8066 (mt) REVERT: n 60 THR cc_start: 0.7544 (OUTLIER) cc_final: 0.7079 (p) REVERT: n 174 ARG cc_start: 0.6711 (mtt-85) cc_final: 0.6057 (mtm180) REVERT: n 376 LEU cc_start: 0.7347 (OUTLIER) cc_final: 0.6960 (mt) REVERT: o 177 TYR cc_start: 0.6268 (OUTLIER) cc_final: 0.5224 (t80) REVERT: r 143 ARG cc_start: 0.7251 (OUTLIER) cc_final: 0.6883 (ptp-170) REVERT: r 180 LYS cc_start: 0.8289 (OUTLIER) cc_final: 0.7876 (mtpt) REVERT: t 38 LYS cc_start: 0.7220 (mmtt) cc_final: 0.6785 (mmtt) REVERT: t 48 LYS cc_start: 0.5941 (OUTLIER) cc_final: 0.5548 (mptt) REVERT: t 57 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.7953 (ttt180) REVERT: t 89 GLU cc_start: 0.4508 (OUTLIER) cc_final: 0.3744 (pt0) REVERT: t 97 LYS cc_start: 0.7976 (OUTLIER) cc_final: 0.7325 (ptpp) REVERT: t 132 LYS cc_start: 0.7740 (OUTLIER) cc_final: 0.7535 (ttpt) REVERT: t 244 ILE cc_start: 0.5631 (mm) cc_final: 0.5334 (mm) REVERT: t 311 GLU cc_start: 0.6437 (mm-30) cc_final: 0.6191 (pt0) REVERT: u 1 MET cc_start: 0.7679 (mmm) cc_final: 0.7206 (mmp) REVERT: v 22 LYS cc_start: 0.6653 (OUTLIER) cc_final: 0.5758 (mmmt) REVERT: v 117 MET cc_start: 0.7072 (tpp) cc_final: 0.6688 (mpp) REVERT: v 163 ASP cc_start: 0.5897 (OUTLIER) cc_final: 0.5583 (t70) REVERT: v 192 ASP cc_start: 0.6109 (p0) cc_final: 0.5429 (p0) REVERT: v 207 LYS cc_start: 0.6719 (OUTLIER) cc_final: 0.6095 (mmtp) REVERT: x 190 LEU cc_start: 0.8285 (OUTLIER) cc_final: 0.7839 (mp) REVERT: x 248 LYS cc_start: 0.6366 (mmmt) cc_final: 0.5974 (mmtm) REVERT: x 424 ASN cc_start: 0.7523 (OUTLIER) cc_final: 0.7035 (m-40) REVERT: y 176 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8282 (tp) REVERT: y 219 GLU cc_start: 0.7404 (mt-10) cc_final: 0.6941 (mt-10) REVERT: z 45 LYS cc_start: 0.4617 (OUTLIER) cc_final: 0.2970 (tttm) outliers start: 687 outliers final: 524 residues processed: 1660 average time/residue: 1.2231 time to fit residues: 3569.1511 Evaluate side-chains 1642 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 579 poor density : 1063 time to evaluate : 7.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 54 LEU Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain L residue 176 GLU Chi-restraints excluded: chain a residue 65 GLN Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 95 SER Chi-restraints excluded: chain a residue 123 VAL Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain A residue 8 GLN Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 52 SER Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 119 LYS Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 130 SER Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 71 GLU Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 101 SER Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 124 LYS Chi-restraints excluded: chain B residue 126 LYS Chi-restraints excluded: chain B residue 137 TYR Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 188 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 336 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 355 SER Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 138 ARG Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 258 LEU Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 265 GLU Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 281 ILE Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 319 LYS Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain D residue 147 ASP Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain E residue 31 ARG Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 85 ILE Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain F residue 56 GLU Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 142 SER Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain G residue 47 SER Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 122 LYS Chi-restraints excluded: chain H residue 125 ASN Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 138 THR Chi-restraints excluded: chain H residue 142 ASP Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 99 THR Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 168 ASP Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 86 LYS Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 89 THR Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 100 LEU Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 114 SER Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 174 ILE Chi-restraints excluded: chain K residue 185 SER Chi-restraints excluded: chain K residue 186 ILE Chi-restraints excluded: chain K residue 188 THR Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 215 LYS Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 297 VAL Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 41 GLN Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 68 LEU Chi-restraints excluded: chain M residue 77 ARG Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 107 GLU Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 80 THR Chi-restraints excluded: chain N residue 89 VAL Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 188 ARG Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 40 GLU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 7 THR Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 58 ILE Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 139 TYR Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 32 LEU Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 71 LEU Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 99 THR Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 122 ILE Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 148 GLU Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 28 GLU Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 47 LYS Chi-restraints excluded: chain S residue 94 ILE Chi-restraints excluded: chain S residue 124 LEU Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 SER Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain S residue 172 TYR Chi-restraints excluded: chain T residue 36 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 52 MET Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 41 ILE Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 59 ASP Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain V residue 4 ASN Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 9 LEU Chi-restraints excluded: chain W residue 10 VAL Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 56 ILE Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 162 GLU Chi-restraints excluded: chain W residue 164 THR Chi-restraints excluded: chain W residue 196 ASP Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 65 GLN Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 9 SER Chi-restraints excluded: chain Y residue 26 GLN Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 67 GLU Chi-restraints excluded: chain Z residue 24 VAL Chi-restraints excluded: chain Z residue 31 GLU Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 51 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 62 VAL Chi-restraints excluded: chain Z residue 132 SER Chi-restraints excluded: chain Z residue 135 ARG Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 121 SER Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 166 ASN Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 170 LEU Chi-restraints excluded: chain b residue 181 SER Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 318 MET Chi-restraints excluded: chain b residue 356 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain b residue 496 ILE Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 86 ARG Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 107 VAL Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 120 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 54 ARG Chi-restraints excluded: chain f residue 66 VAL Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 66 SER Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 46 THR Chi-restraints excluded: chain h residue 92 LEU Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 77 LEU Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 48 ILE Chi-restraints excluded: chain m residue 52 LYS Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 118 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 133 ASP Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 180 THR Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 290 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 388 VAL Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 430 ILE Chi-restraints excluded: chain m residue 449 VAL Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 4 LYS Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 91 THR Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 113 THR Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 211 SER Chi-restraints excluded: chain n residue 217 ILE Chi-restraints excluded: chain n residue 243 ILE Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 387 VAL Chi-restraints excluded: chain n residue 390 GLU Chi-restraints excluded: chain n residue 413 ASP Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 446 LYS Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 157 LEU Chi-restraints excluded: chain o residue 177 TYR Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain o residue 216 ILE Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 17 ARG Chi-restraints excluded: chain p residue 38 ASP Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 82 THR Chi-restraints excluded: chain q residue 194 THR Chi-restraints excluded: chain q residue 195 THR Chi-restraints excluded: chain q residue 202 VAL Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 395 GLU Chi-restraints excluded: chain q residue 396 ILE Chi-restraints excluded: chain q residue 431 THR Chi-restraints excluded: chain q residue 446 THR Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 143 ARG Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 180 LYS Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 195 LEU Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 230 MET 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 r residue 255 VAL Chi-restraints excluded: chain t residue 48 LYS Chi-restraints excluded: chain t residue 57 ARG Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 89 GLU Chi-restraints excluded: chain t residue 93 ILE Chi-restraints excluded: chain t residue 97 LYS Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 132 LYS Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 155 ILE Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 171 THR Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain t residue 215 ILE Chi-restraints excluded: chain t residue 239 LEU Chi-restraints excluded: chain t residue 245 ILE Chi-restraints excluded: chain t residue 247 VAL Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 262 SER Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 314 ILE Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain v residue 22 LYS Chi-restraints excluded: chain v residue 33 ILE Chi-restraints excluded: chain v residue 41 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 73 SER Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 163 ASP Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 224 VAL Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 34 LEU Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 158 TRP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 9 SER Chi-restraints excluded: chain x residue 17 GLN Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 135 SER Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 145 THR Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 160 VAL Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 179 MET Chi-restraints excluded: chain x residue 190 LEU Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 205 SER Chi-restraints excluded: chain x residue 223 ASP Chi-restraints excluded: chain x residue 232 ILE Chi-restraints excluded: chain x residue 265 THR Chi-restraints excluded: chain x residue 270 CYS Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 332 TYR Chi-restraints excluded: chain x residue 344 LYS Chi-restraints excluded: chain x residue 372 GLU 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 424 ASN Chi-restraints excluded: chain x residue 460 VAL Chi-restraints excluded: chain x residue 466 THR Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 495 SER Chi-restraints excluded: chain x residue 496 VAL Chi-restraints excluded: chain y residue 3 THR Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 22 THR Chi-restraints excluded: chain y residue 28 VAL Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 120 ASP Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 175 SER Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 217 VAL Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 4 SER Chi-restraints excluded: chain z residue 9 SER Chi-restraints excluded: chain z residue 33 ILE Chi-restraints excluded: chain z residue 45 LYS Chi-restraints excluded: chain z residue 46 LEU Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 1169 optimal weight: 20.0000 chunk 136 optimal weight: 8.9990 chunk 691 optimal weight: 9.9990 chunk 886 optimal weight: 50.0000 chunk 686 optimal weight: 8.9990 chunk 1021 optimal weight: 10.0000 chunk 677 optimal weight: 10.0000 chunk 1208 optimal weight: 20.0000 chunk 756 optimal weight: 9.9990 chunk 736 optimal weight: 0.0870 chunk 558 optimal weight: 4.9990 overall best weight: 6.6166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 27 GLN ** Q 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 98 HIS U 87 ASN ** b 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 437 ASN ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 13 GLN v 82 ASN ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 443 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7833 moved from start: 0.1417 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.142 157929 Z= 0.318 Angle : 0.713 17.776 229770 Z= 0.363 Chirality : 0.043 0.368 28452 Planarity : 0.005 0.079 16468 Dihedral : 23.466 179.739 63215 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.25 % Allowed : 10.17 % Favored : 89.58 % Rotamer: Outliers : 8.44 % Allowed : 26.32 % Favored : 65.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.21 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.86 (0.08), residues: 9279 helix: 0.30 (0.09), residues: 3282 sheet: -0.95 (0.14), residues: 1294 loop : -2.55 (0.08), residues: 4703 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP n 431 HIS 0.008 0.001 HIS B 163 PHE 0.028 0.002 PHE v 201 TYR 0.026 0.002 TYR b 420 ARG 0.008 0.001 ARG C 300 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1781 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 683 poor density : 1098 time to evaluate : 8.254 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: L 134 GLU cc_start: 0.4244 (OUTLIER) cc_final: 0.3246 (tp30) REVERT: L 176 GLU cc_start: 0.6701 (OUTLIER) cc_final: 0.6400 (mt-10) REVERT: A 8 GLN cc_start: 0.6124 (OUTLIER) cc_final: 0.5286 (mt0) REVERT: A 70 ARG cc_start: 0.7758 (ttm170) cc_final: 0.7469 (ptm160) REVERT: A 80 GLU cc_start: 0.8309 (tt0) cc_final: 0.7993 (tt0) REVERT: A 119 LYS cc_start: 0.7467 (OUTLIER) cc_final: 0.6829 (mtpt) REVERT: B 58 ARG cc_start: 0.8943 (OUTLIER) cc_final: 0.8697 (ptt180) REVERT: B 102 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8365 (tp) REVERT: B 198 HIS cc_start: 0.8248 (OUTLIER) cc_final: 0.7082 (t-90) REVERT: C 104 LYS cc_start: 0.8930 (mmtt) cc_final: 0.8699 (mmmt) REVERT: C 138 ARG cc_start: 0.8881 (OUTLIER) cc_final: 0.8577 (ttt-90) REVERT: C 222 VAL cc_start: 0.8903 (OUTLIER) cc_final: 0.8669 (t) REVERT: C 288 ARG cc_start: 0.6930 (ttp-170) cc_final: 0.6705 (ttp-170) REVERT: C 346 LYS cc_start: 0.7171 (ptpp) cc_final: 0.6787 (ptmm) REVERT: D 229 ASP cc_start: 0.3672 (OUTLIER) cc_final: 0.3126 (t0) REVERT: E 30 LEU cc_start: 0.7951 (mt) cc_final: 0.7716 (mt) REVERT: F 104 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7730 (tt0) REVERT: F 233 GLU cc_start: 0.6864 (OUTLIER) cc_final: 0.6517 (tm-30) REVERT: H 5 GLN cc_start: 0.7612 (tp40) cc_final: 0.7298 (tp40) REVERT: H 125 ASN cc_start: 0.8212 (OUTLIER) cc_final: 0.7827 (t0) REVERT: J 9 MET cc_start: 0.4129 (tpt) cc_final: 0.3593 (tpt) REVERT: J 125 MET cc_start: 0.6205 (mmt) cc_final: 0.4401 (pmm) REVERT: K 88 PHE cc_start: 0.4084 (OUTLIER) cc_final: 0.3279 (t80) REVERT: M 68 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8424 (mt) REVERT: M 77 ARG cc_start: 0.7839 (OUTLIER) cc_final: 0.7188 (mtp-110) REVERT: N 46 ASP cc_start: 0.7735 (p0) cc_final: 0.7513 (p0) REVERT: N 136 ASP cc_start: 0.8277 (t0) cc_final: 0.7959 (t70) REVERT: N 160 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7207 (pm20) REVERT: N 188 ARG cc_start: 0.7028 (OUTLIER) cc_final: 0.6636 (ptt-90) REVERT: O 40 GLU cc_start: 0.6988 (OUTLIER) cc_final: 0.6779 (mt-10) REVERT: P 3 ARG cc_start: 0.7622 (OUTLIER) cc_final: 0.5715 (mpt90) REVERT: P 133 HIS cc_start: 0.3493 (OUTLIER) cc_final: 0.3227 (m-70) REVERT: Q 148 GLU cc_start: 0.4351 (OUTLIER) cc_final: 0.3552 (pp20) REVERT: S 47 LYS cc_start: 0.5991 (OUTLIER) cc_final: 0.5681 (ttpp) REVERT: S 110 MET cc_start: 0.7874 (mmm) cc_final: 0.7668 (mtp) REVERT: T 118 GLU cc_start: 0.5083 (OUTLIER) cc_final: 0.4208 (tm-30) REVERT: U 49 ASN cc_start: 0.7784 (t0) cc_final: 0.7515 (t0) REVERT: V 15 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8749 (mt) REVERT: V 98 ASN cc_start: 0.9267 (OUTLIER) cc_final: 0.8623 (m110) REVERT: W 1 MET cc_start: 0.4792 (mtm) cc_final: 0.3603 (pmm) REVERT: W 60 TRP cc_start: 0.6384 (OUTLIER) cc_final: 0.5753 (p90) REVERT: W 152 GLU cc_start: 0.3385 (mp0) cc_final: 0.2168 (pt0) REVERT: W 162 GLU cc_start: 0.6614 (OUTLIER) cc_final: 0.5578 (tm-30) REVERT: X 134 ASP cc_start: 0.7553 (t70) cc_final: 0.7179 (t0) REVERT: Y 67 GLU cc_start: 0.6574 (OUTLIER) cc_final: 0.6200 (pt0) REVERT: Z 103 GLN cc_start: 0.7200 (tm-30) cc_final: 0.6791 (mm-40) REVERT: Z 135 ARG cc_start: 0.8484 (OUTLIER) cc_final: 0.7607 (mmm160) REVERT: b 318 MET cc_start: 0.6485 (OUTLIER) cc_final: 0.5145 (mpp) REVERT: b 356 ASN cc_start: 0.4744 (OUTLIER) cc_final: 0.4408 (m110) REVERT: b 369 ARG cc_start: 0.5113 (OUTLIER) cc_final: 0.4473 (ptt90) REVERT: b 458 GLU cc_start: 0.5682 (tm-30) cc_final: 0.5255 (tm-30) REVERT: d 12 TYR cc_start: 0.8953 (m-80) cc_final: 0.8750 (m-80) REVERT: f 54 ARG cc_start: 0.7763 (OUTLIER) cc_final: 0.7324 (mtp85) REVERT: h 92 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8587 (pp) REVERT: h 102 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.6660 (tm-30) REVERT: i 77 LEU cc_start: 0.8756 (OUTLIER) cc_final: 0.8310 (mp) REVERT: i 99 ARG cc_start: 0.5687 (mpt90) cc_final: 0.4704 (mmt180) REVERT: j 5 THR cc_start: 0.4586 (OUTLIER) cc_final: 0.4205 (m) REVERT: k 39 ARG cc_start: 0.5975 (OUTLIER) cc_final: 0.5246 (ttp80) REVERT: m 104 TYR cc_start: 0.7861 (m-80) cc_final: 0.7645 (m-80) REVERT: m 207 GLN cc_start: 0.7843 (OUTLIER) cc_final: 0.6916 (mp10) REVERT: n 60 THR cc_start: 0.7469 (OUTLIER) cc_final: 0.7044 (p) REVERT: n 131 ASP cc_start: 0.5622 (t0) cc_final: 0.5384 (t0) REVERT: n 174 ARG cc_start: 0.6572 (mtt-85) cc_final: 0.5914 (mtm180) REVERT: n 376 LEU cc_start: 0.7311 (OUTLIER) cc_final: 0.6946 (mt) REVERT: o 98 LEU cc_start: 0.7726 (OUTLIER) cc_final: 0.7505 (pp) REVERT: o 177 TYR cc_start: 0.6232 (OUTLIER) cc_final: 0.5187 (t80) REVERT: r 143 ARG cc_start: 0.7217 (mtm110) cc_final: 0.6777 (ptp-170) REVERT: r 180 LYS cc_start: 0.8297 (OUTLIER) cc_final: 0.7866 (mtpt) REVERT: t 38 LYS cc_start: 0.7225 (mmtt) cc_final: 0.6785 (mmtt) REVERT: t 44 GLN cc_start: 0.6501 (OUTLIER) cc_final: 0.5438 (mm-40) REVERT: t 48 LYS cc_start: 0.5868 (OUTLIER) cc_final: 0.5507 (mptt) REVERT: t 89 GLU cc_start: 0.4617 (OUTLIER) cc_final: 0.3875 (pt0) REVERT: t 97 LYS cc_start: 0.7965 (OUTLIER) cc_final: 0.7356 (ptpp) REVERT: t 244 ILE cc_start: 0.5569 (mm) cc_final: 0.5244 (mm) REVERT: u 1 MET cc_start: 0.7667 (mmm) cc_final: 0.7209 (mmp) REVERT: v 22 LYS cc_start: 0.6688 (OUTLIER) cc_final: 0.6307 (mmmt) REVERT: v 48 ASP cc_start: 0.5709 (OUTLIER) cc_final: 0.5316 (m-30) REVERT: v 163 ASP cc_start: 0.5856 (OUTLIER) cc_final: 0.5543 (t70) REVERT: v 207 LYS cc_start: 0.6705 (OUTLIER) cc_final: 0.6090 (mmtp) REVERT: w 132 MET cc_start: 0.7679 (mmm) cc_final: 0.7430 (mmp) REVERT: x 248 LYS cc_start: 0.6509 (mmmt) cc_final: 0.6098 (mmtm) REVERT: x 424 ASN cc_start: 0.7499 (OUTLIER) cc_final: 0.7003 (m-40) REVERT: y 176 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8272 (tp) REVERT: y 219 GLU cc_start: 0.7442 (mt-10) cc_final: 0.6959 (mt-10) REVERT: y 226 ASP cc_start: 0.4335 (OUTLIER) cc_final: 0.3996 (t0) REVERT: z 45 LYS cc_start: 0.4749 (OUTLIER) cc_final: 0.3084 (tttm) outliers start: 683 outliers final: 560 residues processed: 1652 average time/residue: 1.2425 time to fit residues: 3614.7191 Evaluate side-chains 1684 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 617 poor density : 1067 time to evaluate : 8.038 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 54 LEU Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain L residue 176 GLU Chi-restraints excluded: chain a residue 65 GLN Chi-restraints excluded: chain a residue 73 LEU Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 95 SER Chi-restraints excluded: chain a residue 123 VAL Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain A residue 8 GLN Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 52 SER Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 119 LYS Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 130 SER Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 58 ARG Chi-restraints excluded: chain B residue 71 GLU Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 101 SER Chi-restraints excluded: chain B residue 102 LEU 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 126 LYS Chi-restraints excluded: chain B residue 137 TYR Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 188 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 336 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 133 SER Chi-restraints excluded: chain C residue 138 ARG Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 258 LEU Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 265 GLU Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 281 ILE Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 319 LYS Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain D residue 147 ASP Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 85 ILE Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain F residue 56 GLU Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 104 GLN Chi-restraints excluded: chain F residue 142 SER Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 233 GLU Chi-restraints excluded: chain G residue 47 SER Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 87 LYS Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 122 LYS Chi-restraints excluded: chain H residue 125 ASN Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 138 THR Chi-restraints excluded: chain H residue 142 ASP Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 56 THR Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 99 THR Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 168 ASP Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 86 LYS Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 89 THR Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 100 LEU Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 114 SER Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 146 SER Chi-restraints excluded: chain K residue 174 ILE Chi-restraints excluded: chain K residue 185 SER Chi-restraints excluded: chain K residue 186 ILE Chi-restraints excluded: chain K residue 188 THR Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 297 VAL Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 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 68 LEU Chi-restraints excluded: chain M residue 77 ARG Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 80 THR Chi-restraints excluded: chain N residue 89 VAL Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 188 ARG Chi-restraints excluded: chain N residue 192 LYS Chi-restraints excluded: chain N residue 195 ASN Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 40 GLU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 143 THR Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 58 ILE Chi-restraints excluded: chain P residue 74 LYS Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 139 TYR Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 32 LEU Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 71 LEU 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 122 ILE Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 148 GLU Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 28 GLU Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 47 LYS Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 94 ILE Chi-restraints excluded: chain S residue 124 LEU Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain S residue 172 TYR Chi-restraints excluded: chain T residue 36 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 52 MET Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain U residue 18 ASP Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 41 ILE Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 59 ASP Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain V residue 4 ASN Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 9 LEU Chi-restraints excluded: chain W residue 10 VAL Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 53 LEU Chi-restraints excluded: chain W residue 56 ILE Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 162 GLU Chi-restraints excluded: chain W residue 164 THR Chi-restraints excluded: chain W residue 188 VAL Chi-restraints excluded: chain X residue 14 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 65 GLN Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 9 SER Chi-restraints excluded: chain Y residue 26 GLN Chi-restraints excluded: chain Y residue 36 SER Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 67 GLU Chi-restraints excluded: chain Y residue 102 SER Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Z residue 24 VAL Chi-restraints excluded: chain Z residue 31 GLU Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 51 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 62 VAL Chi-restraints excluded: chain Z residue 132 SER Chi-restraints excluded: chain Z residue 135 ARG Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 166 ASN Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 170 LEU Chi-restraints excluded: chain b residue 181 SER Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 236 GLU Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 318 MET Chi-restraints excluded: chain b residue 356 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 375 THR Chi-restraints excluded: chain b residue 382 VAL Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 441 VAL Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain b residue 496 ILE Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 86 ARG Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 107 VAL Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 120 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 19 SER Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 54 ARG Chi-restraints excluded: chain f residue 66 VAL Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 36 LYS Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 66 SER Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain h residue 46 THR Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 92 LEU Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 77 LEU Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 48 ILE Chi-restraints excluded: chain m residue 52 LYS Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 118 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 133 ASP Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 180 THR Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 290 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 367 CYS Chi-restraints excluded: chain m residue 388 VAL Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 449 VAL Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 4 LYS Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 91 THR Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 113 THR Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 200 LEU Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 211 SER Chi-restraints excluded: chain n residue 217 ILE Chi-restraints excluded: chain n residue 243 ILE Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 387 VAL Chi-restraints excluded: chain n residue 390 GLU Chi-restraints excluded: chain n residue 413 ASP Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain n residue 446 LYS Chi-restraints excluded: chain o residue 95 VAL Chi-restraints excluded: chain o residue 98 LEU Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 157 LEU Chi-restraints excluded: chain o residue 177 TYR Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain o residue 216 ILE Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 17 ARG Chi-restraints excluded: chain p residue 38 ASP Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 59 CYS Chi-restraints excluded: chain p residue 82 THR Chi-restraints excluded: chain q residue 194 THR Chi-restraints excluded: chain q residue 195 THR Chi-restraints excluded: chain q residue 202 VAL Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 395 GLU Chi-restraints excluded: chain q residue 396 ILE Chi-restraints excluded: chain q residue 446 THR Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 180 LYS Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 195 LEU Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 230 MET Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain t residue 44 GLN Chi-restraints excluded: chain t residue 48 LYS Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 89 GLU Chi-restraints excluded: chain t residue 93 ILE Chi-restraints excluded: chain t residue 97 LYS Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 155 ILE Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 171 THR Chi-restraints excluded: chain t residue 201 LEU Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain t residue 215 ILE Chi-restraints excluded: chain t residue 239 LEU Chi-restraints excluded: chain t residue 245 ILE Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 262 SER Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 306 THR Chi-restraints excluded: chain t residue 312 VAL Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain v residue 22 LYS Chi-restraints excluded: chain v residue 33 ILE Chi-restraints excluded: chain v residue 41 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 48 ASP Chi-restraints excluded: chain v residue 73 SER Chi-restraints excluded: chain v residue 82 ASN Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain v residue 93 SER Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 120 ASP Chi-restraints excluded: chain v residue 163 ASP Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 212 ASP Chi-restraints excluded: chain v residue 224 VAL Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain v residue 290 MET Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 34 LEU Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 77 VAL Chi-restraints excluded: chain w residue 158 TRP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 9 SER Chi-restraints excluded: chain x residue 17 GLN Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 135 SER Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 145 THR Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 160 VAL Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 179 MET Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 205 SER Chi-restraints excluded: chain x residue 223 ASP Chi-restraints excluded: chain x residue 232 ILE Chi-restraints excluded: chain x residue 265 THR Chi-restraints excluded: chain x residue 270 CYS Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 332 TYR Chi-restraints excluded: chain x residue 344 LYS Chi-restraints excluded: chain x residue 372 GLU Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 405 VAL Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 460 VAL Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 495 SER Chi-restraints excluded: chain x residue 496 VAL Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 22 THR Chi-restraints excluded: chain y residue 28 VAL Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 120 ASP Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 175 SER Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 4 SER Chi-restraints excluded: chain z residue 9 SER Chi-restraints excluded: chain z residue 33 ILE Chi-restraints excluded: chain z residue 45 LYS Chi-restraints excluded: chain z residue 46 LEU Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 747 optimal weight: 5.9990 chunk 482 optimal weight: 4.9990 chunk 721 optimal weight: 20.0000 chunk 364 optimal weight: 5.9990 chunk 237 optimal weight: 6.9990 chunk 234 optimal weight: 20.0000 chunk 768 optimal weight: 5.9990 chunk 823 optimal weight: 1.9990 chunk 597 optimal weight: 6.9990 chunk 112 optimal weight: 9.9990 chunk 950 optimal weight: 10.0000 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 138 GLN F 146 GLN ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 27 GLN N 195 ASN Q 135 GLN T 98 HIS U 87 ASN ** b 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 437 ASN ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 13 GLN r 256 ASN ** v 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7812 moved from start: 0.1515 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.145 157929 Z= 0.256 Angle : 0.673 15.954 229770 Z= 0.345 Chirality : 0.041 0.350 28452 Planarity : 0.005 0.076 16468 Dihedral : 23.425 179.903 63212 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.81 % Favored : 89.97 % Rotamer: Outliers : 7.96 % Allowed : 27.11 % Favored : 64.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.73 (0.08), residues: 9279 helix: 0.42 (0.09), residues: 3294 sheet: -0.88 (0.14), residues: 1294 loop : -2.48 (0.08), residues: 4691 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP n 431 HIS 0.007 0.001 HIS B 163 PHE 0.030 0.002 PHE v 201 TYR 0.027 0.002 TYR y 113 ARG 0.008 0.000 ARG T 136 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1746 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 644 poor density : 1102 time to evaluate : 8.230 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: L 134 GLU cc_start: 0.4345 (OUTLIER) cc_final: 0.3335 (tp30) REVERT: L 176 GLU cc_start: 0.6658 (OUTLIER) cc_final: 0.6360 (mt-10) REVERT: A 8 GLN cc_start: 0.6115 (OUTLIER) cc_final: 0.5265 (mt0) REVERT: A 70 ARG cc_start: 0.7698 (ttm170) cc_final: 0.7412 (ptm160) REVERT: A 80 GLU cc_start: 0.8292 (tt0) cc_final: 0.7947 (tt0) REVERT: A 119 LYS cc_start: 0.7454 (OUTLIER) cc_final: 0.6816 (mtpt) REVERT: B 58 ARG cc_start: 0.8884 (OUTLIER) cc_final: 0.8641 (ptt180) REVERT: B 102 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8344 (tp) REVERT: C 104 LYS cc_start: 0.8922 (mmtt) cc_final: 0.8700 (mmmt) REVERT: C 138 ARG cc_start: 0.8841 (OUTLIER) cc_final: 0.8559 (ttt-90) REVERT: C 346 LYS cc_start: 0.7148 (ptpp) cc_final: 0.6761 (ptmm) REVERT: D 95 TRP cc_start: 0.6439 (OUTLIER) cc_final: 0.5981 (t60) REVERT: D 234 ASP cc_start: 0.6230 (OUTLIER) cc_final: 0.5974 (p0) REVERT: E 30 LEU cc_start: 0.7936 (mt) cc_final: 0.7721 (mt) REVERT: E 31 ARG cc_start: 0.8347 (OUTLIER) cc_final: 0.7529 (ptp90) REVERT: F 233 GLU cc_start: 0.6851 (OUTLIER) cc_final: 0.6437 (tm-30) REVERT: H 125 ASN cc_start: 0.8202 (OUTLIER) cc_final: 0.7806 (t0) REVERT: J 9 MET cc_start: 0.4069 (tpt) cc_final: 0.3557 (tpt) REVERT: J 125 MET cc_start: 0.6127 (mmt) cc_final: 0.4369 (pmm) REVERT: K 88 PHE cc_start: 0.4007 (OUTLIER) cc_final: 0.3236 (t80) REVERT: M 68 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8407 (mt) REVERT: M 77 ARG cc_start: 0.7801 (OUTLIER) cc_final: 0.7163 (mtp-110) REVERT: N 46 ASP cc_start: 0.7710 (p0) cc_final: 0.7490 (p0) REVERT: N 136 ASP cc_start: 0.8261 (t0) cc_final: 0.7967 (t70) REVERT: N 143 ARG cc_start: 0.8231 (OUTLIER) cc_final: 0.7901 (mtt90) REVERT: N 160 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7162 (pm20) REVERT: N 188 ARG cc_start: 0.6995 (OUTLIER) cc_final: 0.6594 (ptt-90) REVERT: O 40 GLU cc_start: 0.6965 (OUTLIER) cc_final: 0.6694 (mt-10) REVERT: P 3 ARG cc_start: 0.7617 (OUTLIER) cc_final: 0.5697 (mpt90) REVERT: P 133 HIS cc_start: 0.3410 (OUTLIER) cc_final: 0.3185 (m-70) REVERT: Q 148 GLU cc_start: 0.4443 (OUTLIER) cc_final: 0.3648 (pp20) REVERT: S 47 LYS cc_start: 0.5974 (OUTLIER) cc_final: 0.5751 (ttpp) REVERT: S 107 TYR cc_start: 0.8429 (m-80) cc_final: 0.8108 (m-80) REVERT: S 110 MET cc_start: 0.7847 (mmm) cc_final: 0.7640 (mtp) REVERT: T 118 GLU cc_start: 0.4903 (OUTLIER) cc_final: 0.4067 (tm-30) REVERT: U 49 ASN cc_start: 0.7757 (t0) cc_final: 0.7510 (t0) REVERT: V 15 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8735 (mt) REVERT: V 98 ASN cc_start: 0.9244 (OUTLIER) cc_final: 0.8604 (m110) REVERT: W 1 MET cc_start: 0.4775 (mtm) cc_final: 0.3589 (pmm) REVERT: W 60 TRP cc_start: 0.6396 (OUTLIER) cc_final: 0.5777 (p90) REVERT: W 152 GLU cc_start: 0.3325 (mp0) cc_final: 0.2120 (pt0) REVERT: W 162 GLU cc_start: 0.6595 (OUTLIER) cc_final: 0.5537 (tm-30) REVERT: X 134 ASP cc_start: 0.7529 (t70) cc_final: 0.7160 (t0) REVERT: Y 67 GLU cc_start: 0.6551 (OUTLIER) cc_final: 0.6194 (pt0) REVERT: Z 103 GLN cc_start: 0.7036 (tm-30) cc_final: 0.6729 (mm-40) REVERT: Z 135 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.7470 (mmm160) REVERT: b 241 TYR cc_start: 0.8144 (m-80) cc_final: 0.7752 (m-80) REVERT: b 318 MET cc_start: 0.6453 (OUTLIER) cc_final: 0.5119 (mpp) REVERT: b 356 ASN cc_start: 0.4725 (OUTLIER) cc_final: 0.4416 (m110) REVERT: b 369 ARG cc_start: 0.4984 (OUTLIER) cc_final: 0.4275 (ptt90) REVERT: d 12 TYR cc_start: 0.8931 (m-80) cc_final: 0.8727 (m-80) REVERT: f 54 ARG cc_start: 0.7758 (OUTLIER) cc_final: 0.7324 (mtp85) REVERT: h 92 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8452 (pp) REVERT: h 102 GLU cc_start: 0.7245 (OUTLIER) cc_final: 0.6651 (tm-30) REVERT: i 77 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8422 (mp) REVERT: i 99 ARG cc_start: 0.5667 (mpt90) cc_final: 0.4697 (mmt180) REVERT: j 5 THR cc_start: 0.5149 (OUTLIER) cc_final: 0.4828 (m) REVERT: k 39 ARG cc_start: 0.5936 (OUTLIER) cc_final: 0.5231 (ttp80) REVERT: m 115 MET cc_start: 0.7530 (mmm) cc_final: 0.6701 (tpp) REVERT: m 120 GLU cc_start: 0.7076 (OUTLIER) cc_final: 0.6784 (pt0) REVERT: m 207 GLN cc_start: 0.7783 (OUTLIER) cc_final: 0.6843 (mp10) REVERT: n 60 THR cc_start: 0.7432 (OUTLIER) cc_final: 0.7011 (p) REVERT: n 131 ASP cc_start: 0.5618 (t0) cc_final: 0.5371 (t0) REVERT: n 174 ARG cc_start: 0.6537 (mtt-85) cc_final: 0.5889 (mtm110) REVERT: n 376 LEU cc_start: 0.7303 (OUTLIER) cc_final: 0.6939 (mt) REVERT: o 98 LEU cc_start: 0.7700 (OUTLIER) cc_final: 0.7469 (pp) REVERT: o 177 TYR cc_start: 0.6239 (OUTLIER) cc_final: 0.5139 (t80) REVERT: r 143 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6747 (ptp-170) REVERT: r 180 LYS cc_start: 0.8274 (OUTLIER) cc_final: 0.7854 (mtpt) REVERT: t 38 LYS cc_start: 0.7209 (mmtt) cc_final: 0.6772 (mmtt) REVERT: t 44 GLN cc_start: 0.6480 (OUTLIER) cc_final: 0.5378 (mm-40) REVERT: t 48 LYS cc_start: 0.5850 (OUTLIER) cc_final: 0.5481 (mptt) REVERT: t 89 GLU cc_start: 0.4596 (OUTLIER) cc_final: 0.3864 (pt0) REVERT: t 132 LYS cc_start: 0.7717 (OUTLIER) cc_final: 0.7505 (ttpt) REVERT: t 141 LEU cc_start: 0.5752 (OUTLIER) cc_final: 0.5419 (tp) REVERT: t 244 ILE cc_start: 0.5546 (mm) cc_final: 0.5228 (mm) REVERT: u 1 MET cc_start: 0.7701 (mmm) cc_final: 0.7227 (mmp) REVERT: v 22 LYS cc_start: 0.6640 (OUTLIER) cc_final: 0.6262 (mmmt) REVERT: v 48 ASP cc_start: 0.5685 (OUTLIER) cc_final: 0.5300 (m-30) REVERT: v 160 LEU cc_start: 0.6460 (OUTLIER) cc_final: 0.6161 (tp) REVERT: v 163 ASP cc_start: 0.5555 (OUTLIER) cc_final: 0.5206 (t70) REVERT: v 298 ASP cc_start: 0.7320 (OUTLIER) cc_final: 0.7068 (m-30) REVERT: x 248 LYS cc_start: 0.6506 (mmmt) cc_final: 0.6084 (mmtm) REVERT: x 424 ASN cc_start: 0.7411 (OUTLIER) cc_final: 0.6953 (m-40) REVERT: y 219 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7008 (mt-10) REVERT: y 226 ASP cc_start: 0.4339 (OUTLIER) cc_final: 0.3974 (t0) REVERT: z 45 LYS cc_start: 0.4444 (OUTLIER) cc_final: 0.2704 (tttm) outliers start: 644 outliers final: 535 residues processed: 1627 average time/residue: 1.2608 time to fit residues: 3612.1312 Evaluate side-chains 1664 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 595 poor density : 1069 time to evaluate : 8.153 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 54 LEU Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain L residue 176 GLU Chi-restraints excluded: chain a residue 65 GLN Chi-restraints excluded: chain a residue 73 LEU Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 138 ILE Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain A residue 8 GLN Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 52 SER Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 119 LYS Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 130 SER Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 58 ARG Chi-restraints excluded: chain B residue 71 GLU Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 101 SER Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 126 LYS Chi-restraints excluded: chain B residue 137 TYR Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 188 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 336 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 355 SER Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 133 SER Chi-restraints excluded: chain C residue 138 ARG Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 258 LEU Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 265 GLU Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 281 ILE Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 319 LYS Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 72 ASP Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain D residue 147 ASP Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 31 ARG Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 85 ILE Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain F residue 56 GLU Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 233 GLU Chi-restraints excluded: chain G residue 47 SER Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 87 LYS Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 103 ILE Chi-restraints excluded: chain H residue 122 LYS Chi-restraints excluded: chain H residue 125 ASN Chi-restraints excluded: chain H residue 138 THR Chi-restraints excluded: chain H residue 142 ASP Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 184 LYS Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 99 THR Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 168 ASP Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 86 LYS Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 89 THR Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 100 LEU Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 114 SER Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 174 ILE Chi-restraints excluded: chain K residue 185 SER Chi-restraints excluded: chain K residue 186 ILE Chi-restraints excluded: chain K residue 188 THR Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 205 THR Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 272 LYS Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 297 VAL Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 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 68 LEU Chi-restraints excluded: chain M residue 77 ARG Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 91 CYS Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 80 THR Chi-restraints excluded: chain N residue 89 VAL Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 143 ARG Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 188 ARG Chi-restraints excluded: chain N residue 195 ASN Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 40 GLU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 7 THR Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 58 ILE Chi-restraints excluded: chain P residue 110 THR 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 127 ARG Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 133 HIS Chi-restraints excluded: chain P residue 139 TYR Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 32 LEU Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 71 LEU 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 122 ILE Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 148 GLU Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 8 GLN Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 47 LYS Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 94 ILE Chi-restraints excluded: chain S residue 124 LEU Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 SER Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain S residue 172 TYR Chi-restraints excluded: chain T residue 36 VAL Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 52 MET Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 41 ILE Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 59 ASP Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain V residue 4 ASN Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 9 LEU Chi-restraints excluded: chain W residue 10 VAL Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 56 ILE Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 162 GLU Chi-restraints excluded: chain W residue 164 THR Chi-restraints excluded: chain W residue 188 VAL Chi-restraints excluded: chain X residue 14 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 65 GLN Chi-restraints excluded: chain X residue 88 MET Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 9 SER Chi-restraints excluded: chain Y residue 26 GLN Chi-restraints excluded: chain Y residue 36 SER Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 67 GLU Chi-restraints excluded: chain Y residue 102 SER Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Z residue 24 VAL Chi-restraints excluded: chain Z residue 31 GLU Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 51 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 62 VAL Chi-restraints excluded: chain Z residue 132 SER Chi-restraints excluded: chain Z residue 135 ARG Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 40 THR Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 121 SER Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 166 ASN Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 170 LEU Chi-restraints excluded: chain b residue 181 SER Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 318 MET Chi-restraints excluded: chain b residue 356 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 375 THR Chi-restraints excluded: chain b residue 382 VAL Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 441 VAL Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 477 ILE Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 107 VAL Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 79 VAL Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 120 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 19 SER Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 54 ARG Chi-restraints excluded: chain f residue 66 VAL Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 36 LYS Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 66 SER Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain h residue 46 THR Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 92 LEU Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 77 LEU Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 52 LYS Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 118 LEU Chi-restraints excluded: chain m residue 120 GLU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 133 ASP Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 180 THR Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 290 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 334 THR Chi-restraints excluded: chain m residue 367 CYS Chi-restraints excluded: chain m residue 388 VAL Chi-restraints excluded: chain m residue 394 THR Chi-restraints excluded: chain m residue 404 LEU Chi-restraints excluded: chain m residue 418 ILE Chi-restraints excluded: chain m residue 425 THR Chi-restraints excluded: chain m residue 449 VAL Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 4 LYS Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 91 THR Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 113 THR Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 200 LEU Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 211 SER Chi-restraints excluded: chain n residue 217 ILE Chi-restraints excluded: chain n residue 243 ILE Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 387 VAL Chi-restraints excluded: chain n residue 390 GLU Chi-restraints excluded: chain n residue 405 SER Chi-restraints excluded: chain n residue 413 ASP Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 446 LYS Chi-restraints excluded: chain o residue 98 LEU Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 177 TYR Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 17 ARG Chi-restraints excluded: chain p residue 38 ASP Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 47 VAL Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 59 CYS Chi-restraints excluded: chain q residue 194 THR Chi-restraints excluded: chain q residue 195 THR Chi-restraints excluded: chain q residue 202 VAL Chi-restraints excluded: chain q residue 206 THR Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 395 GLU Chi-restraints excluded: chain q residue 446 THR Chi-restraints excluded: chain q residue 450 THR Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 120 VAL Chi-restraints excluded: chain r residue 143 ARG Chi-restraints excluded: chain r residue 180 LYS Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 195 LEU Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 230 MET Chi-restraints excluded: chain r residue 245 VAL Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 255 VAL Chi-restraints excluded: chain t residue 44 GLN Chi-restraints excluded: chain t residue 48 LYS Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 89 GLU Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 132 LYS Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 155 ILE Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 171 THR Chi-restraints excluded: chain t residue 183 VAL Chi-restraints excluded: chain t residue 201 LEU Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain t residue 245 ILE Chi-restraints excluded: chain t residue 247 VAL Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 262 SER Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 306 THR Chi-restraints excluded: chain t residue 314 ILE Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain v residue 22 LYS Chi-restraints excluded: chain v residue 33 ILE Chi-restraints excluded: chain v residue 41 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 48 ASP Chi-restraints excluded: chain v residue 73 SER Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain v residue 93 SER Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 120 ASP Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 163 ASP Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 224 VAL Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 264 GLU Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain v residue 298 ASP Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 34 LEU Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 92 LEU Chi-restraints excluded: chain w residue 158 TRP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 9 SER Chi-restraints excluded: chain x residue 17 GLN Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 82 THR Chi-restraints excluded: chain x residue 106 ILE Chi-restraints excluded: chain x residue 135 SER Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 145 THR Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 160 VAL Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 179 MET Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 205 SER Chi-restraints excluded: chain x residue 223 ASP Chi-restraints excluded: chain x residue 232 ILE Chi-restraints excluded: chain x residue 265 THR Chi-restraints excluded: chain x residue 270 CYS Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 332 TYR Chi-restraints excluded: chain x residue 344 LYS Chi-restraints excluded: chain x residue 348 THR Chi-restraints excluded: chain x residue 372 GLU 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 424 ASN Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 466 THR Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 495 SER Chi-restraints excluded: chain x residue 496 VAL Chi-restraints excluded: chain y residue 3 THR Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 22 THR Chi-restraints excluded: chain y residue 28 VAL Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 120 ASP Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 175 SER Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 4 SER Chi-restraints excluded: chain z residue 9 SER Chi-restraints excluded: chain z residue 33 ILE Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 45 LYS Chi-restraints excluded: chain z residue 46 LEU Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 1099 optimal weight: 10.0000 chunk 1157 optimal weight: 20.0000 chunk 1056 optimal weight: 10.0000 chunk 1126 optimal weight: 10.0000 chunk 677 optimal weight: 9.9990 chunk 490 optimal weight: 10.0000 chunk 884 optimal weight: 9.9990 chunk 345 optimal weight: 9.9990 chunk 1017 optimal weight: 20.0000 chunk 1065 optimal weight: 10.0000 chunk 1122 optimal weight: 10.0000 overall best weight: 9.9994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 162 ASN ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 27 GLN N 123 GLN N 195 ASN ** Q 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 49 HIS ** S 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 98 HIS U 87 ASN b 89 ASN ** b 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 30 GLN ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 430 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 437 ASN ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 13 GLN v 82 ASN ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 443 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7877 moved from start: 0.1434 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.149 157929 Z= 0.461 Angle : 0.827 15.480 229770 Z= 0.416 Chirality : 0.048 0.399 28452 Planarity : 0.006 0.087 16468 Dihedral : 23.586 179.915 63212 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.30 % Allowed : 11.43 % Favored : 88.26 % Rotamer: Outliers : 8.83 % Allowed : 26.43 % Favored : 64.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.25 % 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 (0.08), residues: 9279 helix: 0.05 (0.09), residues: 3283 sheet: -0.99 (0.14), residues: 1280 loop : -2.63 (0.08), residues: 4716 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP n 431 HIS 0.011 0.002 HIS B 163 PHE 0.033 0.003 PHE v 201 TYR 0.032 0.003 TYR y 113 ARG 0.009 0.001 ARG C 300 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1762 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 714 poor density : 1048 time to evaluate : 8.349 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: L 134 GLU cc_start: 0.4374 (OUTLIER) cc_final: 0.3394 (tp30) REVERT: L 176 GLU cc_start: 0.6854 (OUTLIER) cc_final: 0.6544 (mt-10) REVERT: a 64 GLN cc_start: 0.6222 (tm-30) cc_final: 0.5935 (tm-30) REVERT: A 8 GLN cc_start: 0.6152 (OUTLIER) cc_final: 0.5358 (mt0) REVERT: A 80 GLU cc_start: 0.8319 (tt0) cc_final: 0.8017 (tt0) REVERT: A 119 LYS cc_start: 0.7628 (OUTLIER) cc_final: 0.7046 (mtpt) REVERT: B 58 ARG cc_start: 0.9001 (OUTLIER) cc_final: 0.8737 (ptt180) REVERT: B 102 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8429 (tp) REVERT: B 198 HIS cc_start: 0.8307 (OUTLIER) cc_final: 0.7281 (t-90) REVERT: C 104 LYS cc_start: 0.8938 (mmtt) cc_final: 0.8712 (mmtm) REVERT: C 346 LYS cc_start: 0.7226 (ptpp) cc_final: 0.6834 (ptmm) REVERT: D 95 TRP cc_start: 0.6543 (OUTLIER) cc_final: 0.6088 (t60) REVERT: D 229 ASP cc_start: 0.3896 (OUTLIER) cc_final: 0.3342 (t0) REVERT: D 234 ASP cc_start: 0.6605 (OUTLIER) cc_final: 0.6285 (p0) REVERT: E 30 LEU cc_start: 0.7985 (mt) cc_final: 0.7766 (mt) REVERT: F 104 GLN cc_start: 0.8080 (OUTLIER) cc_final: 0.7747 (tt0) REVERT: F 233 GLU cc_start: 0.6885 (OUTLIER) cc_final: 0.6556 (tm-30) REVERT: H 125 ASN cc_start: 0.8197 (OUTLIER) cc_final: 0.7816 (t0) REVERT: J 9 MET cc_start: 0.4241 (tpt) cc_final: 0.3621 (tpt) REVERT: J 125 MET cc_start: 0.5634 (mmt) cc_final: 0.4506 (pmm) REVERT: K 88 PHE cc_start: 0.4370 (OUTLIER) cc_final: 0.3510 (t80) REVERT: M 68 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8451 (mt) REVERT: M 77 ARG cc_start: 0.7913 (OUTLIER) cc_final: 0.7237 (mtp-110) REVERT: N 46 ASP cc_start: 0.7866 (p0) cc_final: 0.7649 (p0) REVERT: N 136 ASP cc_start: 0.8281 (t0) cc_final: 0.7913 (t0) REVERT: N 143 ARG cc_start: 0.8308 (OUTLIER) cc_final: 0.7889 (mtt90) REVERT: N 160 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7257 (pm20) REVERT: O 40 GLU cc_start: 0.7021 (OUTLIER) cc_final: 0.6735 (mt-10) REVERT: O 151 ASP cc_start: 0.6513 (OUTLIER) cc_final: 0.6115 (m-30) REVERT: P 3 ARG cc_start: 0.7612 (OUTLIER) cc_final: 0.5688 (mpt90) REVERT: P 139 TYR cc_start: 0.7467 (OUTLIER) cc_final: 0.7099 (m-80) REVERT: Q 148 GLU cc_start: 0.4442 (OUTLIER) cc_final: 0.3768 (pp20) REVERT: S 47 LYS cc_start: 0.6347 (OUTLIER) cc_final: 0.6078 (ttpp) REVERT: S 110 MET cc_start: 0.7903 (mmm) cc_final: 0.7688 (mtp) REVERT: S 124 LEU cc_start: 0.8441 (OUTLIER) cc_final: 0.8171 (mp) REVERT: T 104 GLU cc_start: 0.6827 (tp30) cc_final: 0.6354 (tp30) REVERT: T 118 GLU cc_start: 0.5135 (OUTLIER) cc_final: 0.4224 (tm-30) REVERT: U 49 ASN cc_start: 0.7832 (t0) cc_final: 0.7614 (t0) REVERT: V 15 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8760 (mt) REVERT: V 98 ASN cc_start: 0.9298 (OUTLIER) cc_final: 0.8677 (m110) REVERT: W 1 MET cc_start: 0.4828 (mtm) cc_final: 0.3591 (pmm) REVERT: W 60 TRP cc_start: 0.6536 (OUTLIER) cc_final: 0.5823 (p90) REVERT: W 152 GLU cc_start: 0.3444 (mp0) cc_final: 0.2242 (pt0) REVERT: X 134 ASP cc_start: 0.7566 (t70) cc_final: 0.7359 (t0) REVERT: Y 67 GLU cc_start: 0.6562 (OUTLIER) cc_final: 0.6181 (pt0) REVERT: Z 135 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7498 (mmm160) REVERT: b 318 MET cc_start: 0.6615 (OUTLIER) cc_final: 0.5323 (mpp) REVERT: b 356 ASN cc_start: 0.4759 (OUTLIER) cc_final: 0.4407 (m110) REVERT: b 369 ARG cc_start: 0.5329 (OUTLIER) cc_final: 0.4594 (ptt180) REVERT: d 12 TYR cc_start: 0.9004 (m-80) cc_final: 0.8802 (m-80) REVERT: f 54 ARG cc_start: 0.7794 (OUTLIER) cc_final: 0.7322 (mtp85) REVERT: h 92 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8517 (pp) REVERT: i 77 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8369 (mp) REVERT: i 99 ARG cc_start: 0.5745 (mpt90) cc_final: 0.4752 (mmt180) REVERT: k 39 ARG cc_start: 0.5908 (OUTLIER) cc_final: 0.5153 (ttp80) REVERT: m 207 GLN cc_start: 0.7845 (OUTLIER) cc_final: 0.6707 (mp-120) REVERT: m 226 ILE cc_start: 0.9079 (OUTLIER) cc_final: 0.8576 (pt) REVERT: m 430 ILE cc_start: 0.8291 (OUTLIER) cc_final: 0.8062 (mt) REVERT: n 60 THR cc_start: 0.7502 (OUTLIER) cc_final: 0.7081 (p) REVERT: n 131 ASP cc_start: 0.5739 (t0) cc_final: 0.5483 (t0) REVERT: n 174 ARG cc_start: 0.6641 (mtt-85) cc_final: 0.5907 (mtm180) REVERT: n 376 LEU cc_start: 0.7369 (OUTLIER) cc_final: 0.6972 (mt) REVERT: o 177 TYR cc_start: 0.6739 (OUTLIER) cc_final: 0.5827 (t80) REVERT: r 143 ARG cc_start: 0.7368 (OUTLIER) cc_final: 0.6941 (ptp-170) REVERT: t 38 LYS cc_start: 0.7140 (mmtt) cc_final: 0.6845 (mmtt) REVERT: t 44 GLN cc_start: 0.6580 (OUTLIER) cc_final: 0.5262 (mm-40) REVERT: t 48 LYS cc_start: 0.5915 (OUTLIER) cc_final: 0.5525 (mptt) REVERT: t 57 ARG cc_start: 0.8490 (OUTLIER) cc_final: 0.8018 (ttt180) REVERT: t 89 GLU cc_start: 0.4585 (OUTLIER) cc_final: 0.3822 (pt0) REVERT: t 97 LYS cc_start: 0.8085 (OUTLIER) cc_final: 0.7390 (ptpp) REVERT: t 132 LYS cc_start: 0.7727 (OUTLIER) cc_final: 0.7525 (ttpt) REVERT: t 244 ILE cc_start: 0.5615 (mm) cc_final: 0.5273 (mm) REVERT: u 1 MET cc_start: 0.7638 (mmm) cc_final: 0.7216 (mmp) REVERT: v 22 LYS cc_start: 0.6889 (OUTLIER) cc_final: 0.6500 (mmmt) REVERT: v 48 ASP cc_start: 0.5804 (OUTLIER) cc_final: 0.5410 (m-30) REVERT: v 160 LEU cc_start: 0.6563 (OUTLIER) cc_final: 0.6236 (tp) REVERT: v 163 ASP cc_start: 0.5934 (OUTLIER) cc_final: 0.5590 (t70) REVERT: v 207 LYS cc_start: 0.6686 (OUTLIER) cc_final: 0.6067 (mmtp) REVERT: v 298 ASP cc_start: 0.7443 (OUTLIER) cc_final: 0.7131 (m-30) REVERT: x 190 LEU cc_start: 0.8462 (OUTLIER) cc_final: 0.8056 (mp) REVERT: x 248 LYS cc_start: 0.6629 (mmmt) cc_final: 0.6108 (mmtm) REVERT: x 424 ASN cc_start: 0.7536 (OUTLIER) cc_final: 0.7070 (m-40) REVERT: y 176 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8294 (tp) REVERT: y 219 GLU cc_start: 0.7491 (mt-10) cc_final: 0.6986 (mt-10) REVERT: y 226 ASP cc_start: 0.4568 (OUTLIER) cc_final: 0.4161 (t0) REVERT: z 45 LYS cc_start: 0.4485 (OUTLIER) cc_final: 0.2755 (tttm) outliers start: 714 outliers final: 589 residues processed: 1635 average time/residue: 1.2546 time to fit residues: 3652.5987 Evaluate side-chains 1681 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 651 poor density : 1030 time to evaluate : 8.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 54 LEU Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain L residue 176 GLU Chi-restraints excluded: chain a residue 65 GLN Chi-restraints excluded: chain a residue 73 LEU Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 95 SER Chi-restraints excluded: chain a residue 97 GLU Chi-restraints excluded: chain a residue 123 VAL Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 138 ILE Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain A residue 8 GLN Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 52 SER Chi-restraints excluded: chain A residue 61 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 119 LYS Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 130 SER Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 58 ARG Chi-restraints excluded: chain B residue 71 GLU Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 101 SER Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 126 LYS Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 188 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 336 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 355 SER Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain C residue 7 THR Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 133 SER Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 258 LEU Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 265 GLU Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 281 ILE Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 319 LYS Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 85 ILE Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain F residue 56 GLU Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 104 GLN Chi-restraints excluded: chain F residue 142 SER Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 233 GLU Chi-restraints excluded: chain G residue 47 SER Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 201 THR Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 87 LYS Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 103 ILE Chi-restraints excluded: chain H residue 122 LYS Chi-restraints excluded: chain H residue 125 ASN Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 138 THR Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 184 LYS Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 99 THR Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 168 ASP Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 100 LEU Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 114 SER Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 146 SER Chi-restraints excluded: chain K residue 174 ILE Chi-restraints excluded: chain K residue 185 SER Chi-restraints excluded: chain K residue 186 ILE Chi-restraints excluded: chain K residue 188 THR Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 297 VAL Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 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 68 LEU Chi-restraints excluded: chain M residue 77 ARG Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 91 CYS Chi-restraints excluded: chain M residue 98 SER Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 80 THR Chi-restraints excluded: chain N residue 89 VAL Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 123 GLN Chi-restraints excluded: chain N residue 143 ARG Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 192 LYS Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 40 GLU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 143 THR Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 7 THR Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 29 THR Chi-restraints excluded: chain P residue 58 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 139 TYR Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 71 LEU Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 84 VAL Chi-restraints excluded: chain Q residue 99 THR Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 122 ILE Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 148 GLU Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 28 GLU Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 8 GLN Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 47 LYS Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 64 ILE Chi-restraints excluded: chain S residue 94 ILE Chi-restraints excluded: chain S residue 124 LEU Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 SER Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain S residue 172 TYR Chi-restraints excluded: chain T residue 36 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 52 MET Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 41 ILE Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 59 ASP Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 92 TRP Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain V residue 4 ASN Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain W residue 9 LEU Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 53 LEU Chi-restraints excluded: chain W residue 56 ILE Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 164 THR Chi-restraints excluded: chain W residue 188 VAL Chi-restraints excluded: chain W residue 190 THR Chi-restraints excluded: chain X residue 14 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 65 GLN Chi-restraints excluded: chain X residue 88 MET Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 9 SER Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 26 GLN Chi-restraints excluded: chain Y residue 36 SER Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 67 GLU Chi-restraints excluded: chain Y residue 102 SER Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Z residue 24 VAL Chi-restraints excluded: chain Z residue 31 GLU Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 51 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 62 VAL Chi-restraints excluded: chain Z residue 132 SER Chi-restraints excluded: chain Z residue 135 ARG Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 121 SER Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 166 ASN Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 170 LEU Chi-restraints excluded: chain b residue 181 SER Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 201 THR Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 318 MET Chi-restraints excluded: chain b residue 356 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 375 THR Chi-restraints excluded: chain b residue 382 VAL Chi-restraints excluded: chain b residue 413 ASN Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 441 VAL Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain b residue 488 ASP Chi-restraints excluded: chain b residue 496 ILE Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 81 VAL Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 107 VAL Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain e residue 85 LEU Chi-restraints excluded: chain e residue 88 HIS Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 120 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 19 SER Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 54 ARG Chi-restraints excluded: chain f residue 66 VAL Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 38 LEU Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 66 SER Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain h residue 14 LYS Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 46 THR Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 92 LEU Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 77 LEU Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 48 ILE Chi-restraints excluded: chain m residue 52 LYS Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 118 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 133 ASP Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 180 THR Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 287 HIS Chi-restraints excluded: chain m residue 290 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 334 THR Chi-restraints excluded: chain m residue 367 CYS Chi-restraints excluded: chain m residue 388 VAL Chi-restraints excluded: chain m residue 394 THR 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 430 ILE Chi-restraints excluded: chain m residue 449 VAL Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 4 LYS Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 91 THR Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 113 THR Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 200 LEU Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 211 SER Chi-restraints excluded: chain n residue 217 ILE Chi-restraints excluded: chain n residue 243 ILE Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 387 VAL Chi-restraints excluded: chain n residue 390 GLU Chi-restraints excluded: chain n residue 405 SER Chi-restraints excluded: chain n residue 413 ASP Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 446 LYS Chi-restraints excluded: chain o residue 90 SER Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 157 LEU Chi-restraints excluded: chain o residue 177 TYR Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain o residue 216 ILE Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 17 ARG Chi-restraints excluded: chain p residue 38 ASP Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 47 VAL Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 59 CYS Chi-restraints excluded: chain p residue 82 THR Chi-restraints excluded: chain q residue 194 THR Chi-restraints excluded: chain q residue 195 THR Chi-restraints excluded: chain q residue 202 VAL Chi-restraints excluded: chain q residue 206 THR Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 395 GLU Chi-restraints excluded: chain q residue 396 ILE Chi-restraints excluded: chain q residue 446 THR Chi-restraints excluded: chain q residue 450 THR Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 143 ARG Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 180 LYS Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 195 LEU Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 230 MET 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 r residue 255 VAL Chi-restraints excluded: chain t residue 44 GLN Chi-restraints excluded: chain t residue 48 LYS Chi-restraints excluded: chain t residue 57 ARG Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 89 GLU Chi-restraints excluded: chain t residue 93 ILE Chi-restraints excluded: chain t residue 97 LYS Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 132 LYS Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 155 ILE Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 171 THR Chi-restraints excluded: chain t residue 183 VAL Chi-restraints excluded: chain t residue 201 LEU Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain t residue 239 LEU Chi-restraints excluded: chain t residue 245 ILE Chi-restraints excluded: chain t residue 247 VAL Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 262 SER Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 314 ILE Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain v residue 22 LYS Chi-restraints excluded: chain v residue 33 ILE Chi-restraints excluded: chain v residue 37 SER Chi-restraints excluded: chain v residue 41 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 48 ASP Chi-restraints excluded: chain v residue 73 SER Chi-restraints excluded: chain v residue 82 ASN Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain v residue 93 SER Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 120 ASP Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 163 ASP Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 212 ASP Chi-restraints excluded: chain v residue 224 VAL Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain v residue 290 MET Chi-restraints excluded: chain v residue 298 ASP Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 34 LEU Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 158 TRP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 9 SER Chi-restraints excluded: chain x residue 17 GLN Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 82 THR Chi-restraints excluded: chain x residue 135 SER Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 145 THR Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 160 VAL Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 179 MET Chi-restraints excluded: chain x residue 190 LEU Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 205 SER Chi-restraints excluded: chain x residue 223 ASP Chi-restraints excluded: chain x residue 232 ILE Chi-restraints excluded: chain x residue 265 THR Chi-restraints excluded: chain x residue 270 CYS Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 332 TYR Chi-restraints excluded: chain x residue 344 LYS Chi-restraints excluded: chain x residue 372 GLU Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 405 VAL Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 460 VAL Chi-restraints excluded: chain x residue 466 THR Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 492 VAL Chi-restraints excluded: chain x residue 495 SER Chi-restraints excluded: chain x residue 496 VAL Chi-restraints excluded: chain y residue 3 THR Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 22 THR Chi-restraints excluded: chain y residue 28 VAL Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 120 ASP Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 175 SER Chi-restraints excluded: chain y residue 176 LEU Chi-restraints excluded: chain y residue 182 VAL Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 217 VAL Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 4 SER Chi-restraints excluded: chain z residue 9 SER Chi-restraints excluded: chain z residue 33 ILE Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 45 LYS Chi-restraints excluded: chain z residue 46 LEU Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 739 optimal weight: 6.9990 chunk 1191 optimal weight: 10.0000 chunk 726 optimal weight: 20.0000 chunk 565 optimal weight: 1.9990 chunk 827 optimal weight: 20.0000 chunk 1249 optimal weight: 40.0000 chunk 1149 optimal weight: 50.0000 chunk 994 optimal weight: 10.0000 chunk 103 optimal weight: 3.9990 chunk 768 optimal weight: 8.9990 chunk 610 optimal weight: 8.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 27 GLN P 118 GLN ** Q 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 98 HIS ** b 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 430 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 437 ASN ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 13 GLN ** v 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 443 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7834 moved from start: 0.1485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.158 157929 Z= 0.303 Angle : 0.714 14.081 229770 Z= 0.365 Chirality : 0.043 0.380 28452 Planarity : 0.005 0.077 16468 Dihedral : 23.504 179.865 63208 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 9.58 Ramachandran Plot: Outliers : 0.26 % Allowed : 9.86 % Favored : 89.88 % Rotamer: Outliers : 7.91 % Allowed : 27.41 % Favored : 64.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.21 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.88 (0.08), residues: 9279 helix: 0.25 (0.09), residues: 3277 sheet: -0.92 (0.14), residues: 1287 loop : -2.54 (0.08), residues: 4715 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP n 431 HIS 0.008 0.001 HIS B 163 PHE 0.031 0.002 PHE v 201 TYR 0.031 0.002 TYR S 43 ARG 0.009 0.001 ARG P 135 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18558 Ramachandran restraints generated. 9279 Oldfield, 0 Emsley, 9279 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1696 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 640 poor density : 1056 time to evaluate : 8.170 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: L 134 GLU cc_start: 0.4419 (OUTLIER) cc_final: 0.3433 (tp30) REVERT: L 176 GLU cc_start: 0.6731 (OUTLIER) cc_final: 0.6422 (mt-10) REVERT: A 8 GLN cc_start: 0.6128 (OUTLIER) cc_final: 0.5314 (mt0) REVERT: A 80 GLU cc_start: 0.8300 (tt0) cc_final: 0.7972 (tt0) REVERT: A 119 LYS cc_start: 0.7543 (OUTLIER) cc_final: 0.6970 (mtpt) REVERT: B 58 ARG cc_start: 0.8962 (OUTLIER) cc_final: 0.8713 (ptt180) REVERT: B 102 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8376 (tp) REVERT: B 198 HIS cc_start: 0.8138 (OUTLIER) cc_final: 0.7132 (t-90) REVERT: C 104 LYS cc_start: 0.8914 (mmtt) cc_final: 0.8681 (mmmt) REVERT: C 222 VAL cc_start: 0.8889 (OUTLIER) cc_final: 0.8633 (t) REVERT: C 346 LYS cc_start: 0.7172 (ptpp) cc_final: 0.6797 (ptmm) REVERT: D 95 TRP cc_start: 0.6556 (OUTLIER) cc_final: 0.6083 (t60) REVERT: D 229 ASP cc_start: 0.3621 (OUTLIER) cc_final: 0.3091 (t0) REVERT: D 234 ASP cc_start: 0.6537 (OUTLIER) cc_final: 0.6268 (p0) REVERT: E 30 LEU cc_start: 0.7943 (mt) cc_final: 0.7725 (mt) REVERT: F 233 GLU cc_start: 0.6854 (OUTLIER) cc_final: 0.6456 (tm-30) REVERT: H 5 GLN cc_start: 0.7612 (tp40) cc_final: 0.7299 (tp40) REVERT: H 125 ASN cc_start: 0.8204 (OUTLIER) cc_final: 0.7809 (t0) REVERT: J 9 MET cc_start: 0.4295 (tpt) cc_final: 0.3748 (tpt) REVERT: J 125 MET cc_start: 0.5865 (mmt) cc_final: 0.4209 (pmm) REVERT: K 39 LYS cc_start: 0.3201 (ptpt) cc_final: 0.2948 (tmtt) REVERT: K 88 PHE cc_start: 0.4443 (OUTLIER) cc_final: 0.3594 (t80) REVERT: M 68 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8424 (mt) REVERT: M 77 ARG cc_start: 0.7838 (OUTLIER) cc_final: 0.7191 (mtp-110) REVERT: N 46 ASP cc_start: 0.7723 (p0) cc_final: 0.7505 (p0) REVERT: N 136 ASP cc_start: 0.8283 (t0) cc_final: 0.7972 (t70) REVERT: N 143 ARG cc_start: 0.8260 (OUTLIER) cc_final: 0.7901 (mtt90) REVERT: N 160 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7206 (pm20) REVERT: O 40 GLU cc_start: 0.6977 (OUTLIER) cc_final: 0.6706 (mt-10) REVERT: P 3 ARG cc_start: 0.7611 (OUTLIER) cc_final: 0.5730 (mpt90) REVERT: P 139 TYR cc_start: 0.7467 (OUTLIER) cc_final: 0.7170 (m-80) REVERT: Q 148 GLU cc_start: 0.4449 (OUTLIER) cc_final: 0.3650 (pp20) REVERT: T 118 GLU cc_start: 0.5078 (OUTLIER) cc_final: 0.4206 (tm-30) REVERT: U 49 ASN cc_start: 0.7736 (t0) cc_final: 0.7502 (t0) REVERT: V 15 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8744 (mt) REVERT: V 98 ASN cc_start: 0.9262 (OUTLIER) cc_final: 0.8618 (m110) REVERT: W 60 TRP cc_start: 0.6524 (OUTLIER) cc_final: 0.5869 (p90) REVERT: W 152 GLU cc_start: 0.3340 (mp0) cc_final: 0.2144 (pt0) REVERT: X 134 ASP cc_start: 0.7595 (t70) cc_final: 0.7328 (t0) REVERT: Y 67 GLU cc_start: 0.6564 (OUTLIER) cc_final: 0.6210 (pt0) REVERT: Z 135 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.7485 (mmm160) REVERT: b 318 MET cc_start: 0.6564 (OUTLIER) cc_final: 0.5285 (mpp) REVERT: b 356 ASN cc_start: 0.4739 (OUTLIER) cc_final: 0.4405 (m110) REVERT: b 369 ARG cc_start: 0.5053 (OUTLIER) cc_final: 0.4257 (ptt90) REVERT: f 54 ARG cc_start: 0.7761 (OUTLIER) cc_final: 0.7311 (mtp85) REVERT: h 92 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8442 (pp) REVERT: i 77 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8159 (mp) REVERT: i 99 ARG cc_start: 0.5722 (mpt90) cc_final: 0.4747 (mmt180) REVERT: k 39 ARG cc_start: 0.5942 (OUTLIER) cc_final: 0.5235 (ttp80) REVERT: m 207 GLN cc_start: 0.7864 (OUTLIER) cc_final: 0.6909 (mp10) REVERT: m 226 ILE cc_start: 0.9059 (OUTLIER) cc_final: 0.8523 (pt) REVERT: n 60 THR cc_start: 0.7383 (OUTLIER) cc_final: 0.6970 (p) REVERT: n 131 ASP cc_start: 0.5643 (t0) cc_final: 0.5388 (t0) REVERT: n 174 ARG cc_start: 0.6563 (mtt-85) cc_final: 0.5895 (mtm180) REVERT: n 376 LEU cc_start: 0.7296 (OUTLIER) cc_final: 0.6937 (mt) REVERT: o 177 TYR cc_start: 0.6513 (OUTLIER) cc_final: 0.5390 (t80) REVERT: q 244 GLU cc_start: 0.5738 (mp0) cc_final: 0.5483 (mp0) REVERT: r 143 ARG cc_start: 0.7212 (OUTLIER) cc_final: 0.6783 (ptp-170) REVERT: r 180 LYS cc_start: 0.8272 (OUTLIER) cc_final: 0.7847 (mtpt) REVERT: t 38 LYS cc_start: 0.7162 (mmtt) cc_final: 0.6865 (mmtt) REVERT: t 44 GLN cc_start: 0.6409 (OUTLIER) cc_final: 0.5130 (mm-40) REVERT: t 48 LYS cc_start: 0.5991 (OUTLIER) cc_final: 0.5624 (mptt) REVERT: t 57 ARG cc_start: 0.8356 (OUTLIER) cc_final: 0.7862 (ttt180) REVERT: t 89 GLU cc_start: 0.4592 (OUTLIER) cc_final: 0.3876 (pt0) REVERT: t 97 LYS cc_start: 0.8059 (OUTLIER) cc_final: 0.7441 (ptpp) REVERT: t 132 LYS cc_start: 0.7719 (OUTLIER) cc_final: 0.7517 (ttpt) REVERT: t 244 ILE cc_start: 0.5580 (mm) cc_final: 0.5267 (mm) REVERT: u 1 MET cc_start: 0.7641 (mmm) cc_final: 0.7218 (mmp) REVERT: v 22 LYS cc_start: 0.6858 (OUTLIER) cc_final: 0.6474 (mmmt) REVERT: v 48 ASP cc_start: 0.5703 (OUTLIER) cc_final: 0.5315 (m-30) REVERT: v 160 LEU cc_start: 0.6503 (OUTLIER) cc_final: 0.6189 (tp) REVERT: v 163 ASP cc_start: 0.5832 (OUTLIER) cc_final: 0.5522 (t70) REVERT: v 207 LYS cc_start: 0.6881 (OUTLIER) cc_final: 0.6233 (mmtp) REVERT: v 298 ASP cc_start: 0.7425 (OUTLIER) cc_final: 0.7147 (m-30) REVERT: w 132 MET cc_start: 0.7599 (mmm) cc_final: 0.7140 (mmp) REVERT: x 190 LEU cc_start: 0.8325 (OUTLIER) cc_final: 0.7954 (mp) REVERT: x 248 LYS cc_start: 0.6597 (mmmt) cc_final: 0.6065 (mmtm) REVERT: x 424 ASN cc_start: 0.7392 (OUTLIER) cc_final: 0.6941 (m-40) REVERT: y 219 GLU cc_start: 0.7488 (mt-10) cc_final: 0.7030 (mt-10) REVERT: y 226 ASP cc_start: 0.4335 (OUTLIER) cc_final: 0.3927 (t0) REVERT: z 32 ARG cc_start: 0.8188 (mtp180) cc_final: 0.7883 (mtp180) REVERT: z 45 LYS cc_start: 0.4418 (OUTLIER) cc_final: 0.2684 (tttm) outliers start: 640 outliers final: 561 residues processed: 1589 average time/residue: 1.2630 time to fit residues: 3537.4940 Evaluate side-chains 1651 residues out of total 8088 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 619 poor density : 1032 time to evaluate : 8.050 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 54 LEU Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 134 GLU Chi-restraints excluded: chain L residue 176 GLU Chi-restraints excluded: chain a residue 65 GLN Chi-restraints excluded: chain a residue 73 LEU Chi-restraints excluded: chain a residue 85 ASP Chi-restraints excluded: chain a residue 95 SER Chi-restraints excluded: chain a residue 97 GLU Chi-restraints excluded: chain a residue 133 LEU Chi-restraints excluded: chain a residue 138 ILE Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain A residue 8 GLN Chi-restraints excluded: chain A residue 17 THR Chi-restraints excluded: chain A residue 31 THR Chi-restraints excluded: chain A residue 36 GLU Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 52 SER Chi-restraints excluded: chain A residue 61 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 119 LYS Chi-restraints excluded: chain A residue 126 LEU Chi-restraints excluded: chain A residue 130 SER Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 142 ASP Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain B residue 2 SER Chi-restraints excluded: chain B residue 35 ASP Chi-restraints excluded: chain B residue 58 ARG Chi-restraints excluded: chain B residue 71 GLU Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 101 SER Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 111 SER Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 126 LYS Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 188 ILE Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 249 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 336 VAL Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 355 SER Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain C residue 27 SER Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 133 SER Chi-restraints excluded: chain C residue 158 SER Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 258 LEU Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 265 GLU Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 281 ILE Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 306 THR Chi-restraints excluded: chain C residue 319 LYS Chi-restraints excluded: chain C residue 333 VAL Chi-restraints excluded: chain C residue 349 THR Chi-restraints excluded: chain C residue 356 THR Chi-restraints excluded: chain D residue 62 CYS Chi-restraints excluded: chain D residue 72 ASP Chi-restraints excluded: chain D residue 95 TRP Chi-restraints excluded: chain D residue 109 THR Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 229 ASP Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 293 LEU Chi-restraints excluded: chain E residue 14 ASP Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 85 ILE Chi-restraints excluded: chain E residue 89 THR Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain F residue 142 SER Chi-restraints excluded: chain F residue 182 ASP Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 233 GLU Chi-restraints excluded: chain G residue 47 SER Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 83 ASP Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 6 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 87 LYS Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain H residue 122 LYS Chi-restraints excluded: chain H residue 125 ASN Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 138 THR Chi-restraints excluded: chain H residue 144 ILE Chi-restraints excluded: chain H residue 181 VAL Chi-restraints excluded: chain H residue 184 LYS Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain J residue 18 VAL Chi-restraints excluded: chain J residue 40 LEU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 99 THR Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 122 ILE Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 155 THR Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 168 ASP Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 86 LYS Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 100 LEU Chi-restraints excluded: chain K residue 102 VAL Chi-restraints excluded: chain K residue 114 SER Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 146 SER Chi-restraints excluded: chain K residue 174 ILE Chi-restraints excluded: chain K residue 185 SER Chi-restraints excluded: chain K residue 186 ILE Chi-restraints excluded: chain K residue 188 THR Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 217 PHE Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 297 VAL Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 38 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 68 LEU Chi-restraints excluded: chain M residue 77 ARG Chi-restraints excluded: chain M residue 90 VAL Chi-restraints excluded: chain M residue 91 CYS Chi-restraints excluded: chain M residue 122 VAL Chi-restraints excluded: chain M residue 135 LEU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 80 THR Chi-restraints excluded: chain N residue 89 VAL Chi-restraints excluded: chain N residue 106 VAL Chi-restraints excluded: chain N residue 143 ARG Chi-restraints excluded: chain N residue 160 GLU Chi-restraints excluded: chain N residue 192 LYS Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 34 VAL Chi-restraints excluded: chain O residue 40 GLU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 143 THR Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain P residue 3 ARG Chi-restraints excluded: chain P residue 7 THR Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 58 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 139 TYR Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 64 VAL Chi-restraints excluded: chain Q residue 71 LEU Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 99 THR Chi-restraints excluded: chain Q residue 115 VAL Chi-restraints excluded: chain Q residue 122 ILE Chi-restraints excluded: chain Q residue 129 VAL Chi-restraints excluded: chain Q residue 148 GLU Chi-restraints excluded: chain R residue 22 VAL Chi-restraints excluded: chain R residue 28 GLU Chi-restraints excluded: chain R residue 55 VAL Chi-restraints excluded: chain R residue 84 THR Chi-restraints excluded: chain R residue 150 GLN Chi-restraints excluded: chain S residue 3 HIS Chi-restraints excluded: chain S residue 8 GLN Chi-restraints excluded: chain S residue 16 THR Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 94 ILE Chi-restraints excluded: chain S residue 124 LEU Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 SER Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain S residue 172 TYR Chi-restraints excluded: chain T residue 36 VAL Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 45 ASN Chi-restraints excluded: chain T residue 52 MET Chi-restraints excluded: chain T residue 56 PHE Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 68 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 99 SER Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 137 GLU Chi-restraints excluded: chain T residue 141 VAL Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 41 ILE Chi-restraints excluded: chain U residue 43 VAL Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 56 VAL Chi-restraints excluded: chain U residue 59 ASP Chi-restraints excluded: chain U residue 76 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 92 TRP Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain V residue 4 ASN Chi-restraints excluded: chain V residue 15 LEU Chi-restraints excluded: chain V residue 19 VAL Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 73 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 9 LEU Chi-restraints excluded: chain W residue 11 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 53 LEU Chi-restraints excluded: chain W residue 56 ILE Chi-restraints excluded: chain W residue 60 TRP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 164 THR Chi-restraints excluded: chain W residue 188 VAL Chi-restraints excluded: chain X residue 14 VAL Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 65 GLN Chi-restraints excluded: chain X residue 88 MET Chi-restraints excluded: chain X residue 113 LEU Chi-restraints excluded: chain X residue 119 THR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 9 SER Chi-restraints excluded: chain Y residue 25 SER Chi-restraints excluded: chain Y residue 26 GLN Chi-restraints excluded: chain Y residue 36 SER Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 67 GLU Chi-restraints excluded: chain Y residue 102 SER Chi-restraints excluded: chain Y residue 105 VAL Chi-restraints excluded: chain Z residue 24 VAL Chi-restraints excluded: chain Z residue 31 GLU Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 46 ILE Chi-restraints excluded: chain Z residue 51 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 62 VAL Chi-restraints excluded: chain Z residue 132 SER Chi-restraints excluded: chain Z residue 135 ARG Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 29 THR Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 121 SER Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 162 SER Chi-restraints excluded: chain b residue 166 ASN Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 170 LEU Chi-restraints excluded: chain b residue 181 SER Chi-restraints excluded: chain b residue 192 VAL Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 262 PHE Chi-restraints excluded: chain b residue 298 LEU Chi-restraints excluded: chain b residue 309 VAL Chi-restraints excluded: chain b residue 318 MET Chi-restraints excluded: chain b residue 356 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 375 THR Chi-restraints excluded: chain b residue 382 VAL Chi-restraints excluded: chain b residue 414 VAL Chi-restraints excluded: chain b residue 420 TYR Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 441 VAL Chi-restraints excluded: chain b residue 453 LEU Chi-restraints excluded: chain b residue 479 ASP Chi-restraints excluded: chain b residue 488 ASP Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 79 THR Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 8 VAL Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 98 VAL Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 107 VAL Chi-restraints excluded: chain e residue 21 HIS Chi-restraints excluded: chain e residue 55 ILE Chi-restraints excluded: chain e residue 73 THR Chi-restraints excluded: chain e residue 91 THR Chi-restraints excluded: chain e residue 120 THR Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 19 SER Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain f residue 54 ARG Chi-restraints excluded: chain f residue 66 VAL Chi-restraints excluded: chain f residue 71 VAL Chi-restraints excluded: chain f residue 97 SER Chi-restraints excluded: chain f residue 105 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 36 LYS Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 51 LEU Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 66 SER Chi-restraints excluded: chain g residue 71 THR Chi-restraints excluded: chain g residue 73 SER Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 46 THR Chi-restraints excluded: chain h residue 50 SER Chi-restraints excluded: chain h residue 92 LEU Chi-restraints excluded: chain h residue 100 VAL Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 77 LEU Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain j residue 13 ASN Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain j residue 67 LEU Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain k residue 39 ARG Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 32 ASP Chi-restraints excluded: chain m residue 41 MET Chi-restraints excluded: chain m residue 52 LYS Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 84 ILE Chi-restraints excluded: chain m residue 87 ASP Chi-restraints excluded: chain m residue 118 LEU Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 133 ASP Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 176 VAL Chi-restraints excluded: chain m residue 180 THR Chi-restraints excluded: chain m residue 191 GLU Chi-restraints excluded: chain m residue 207 GLN Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 250 THR Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 290 ILE Chi-restraints excluded: chain m residue 291 THR Chi-restraints excluded: chain m residue 312 ASP Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 334 THR Chi-restraints excluded: chain m residue 367 CYS Chi-restraints excluded: chain m residue 388 VAL Chi-restraints excluded: chain m residue 394 THR 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 449 VAL Chi-restraints excluded: chain m residue 454 LEU Chi-restraints excluded: chain m residue 462 ILE Chi-restraints excluded: chain m residue 466 VAL Chi-restraints excluded: chain n residue 4 LYS Chi-restraints excluded: chain n residue 17 THR Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 91 THR Chi-restraints excluded: chain n residue 108 ASN Chi-restraints excluded: chain n residue 113 THR Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 175 LEU Chi-restraints excluded: chain n residue 176 VAL Chi-restraints excluded: chain n residue 200 LEU Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 211 SER Chi-restraints excluded: chain n residue 217 ILE Chi-restraints excluded: chain n residue 243 ILE Chi-restraints excluded: chain n residue 265 GLU Chi-restraints excluded: chain n residue 367 VAL Chi-restraints excluded: chain n residue 371 VAL Chi-restraints excluded: chain n residue 376 LEU Chi-restraints excluded: chain n residue 387 VAL Chi-restraints excluded: chain n residue 390 GLU Chi-restraints excluded: chain n residue 405 SER Chi-restraints excluded: chain n residue 413 ASP Chi-restraints excluded: chain n residue 416 VAL Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain n residue 446 LYS Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 130 ASN Chi-restraints excluded: chain o residue 139 PHE Chi-restraints excluded: chain o residue 177 TYR Chi-restraints excluded: chain o residue 214 SER Chi-restraints excluded: chain o residue 216 ILE Chi-restraints excluded: chain p residue 10 ILE Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 17 ARG Chi-restraints excluded: chain p residue 38 ASP Chi-restraints excluded: chain p residue 41 PHE Chi-restraints excluded: chain p residue 47 VAL Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 59 CYS Chi-restraints excluded: chain p residue 82 THR Chi-restraints excluded: chain q residue 194 THR Chi-restraints excluded: chain q residue 195 THR Chi-restraints excluded: chain q residue 202 VAL Chi-restraints excluded: chain q residue 206 THR Chi-restraints excluded: chain q residue 214 VAL Chi-restraints excluded: chain q residue 269 LEU Chi-restraints excluded: chain q residue 389 VAL Chi-restraints excluded: chain q residue 391 ASP Chi-restraints excluded: chain q residue 395 GLU Chi-restraints excluded: chain q residue 396 ILE Chi-restraints excluded: chain q residue 446 THR Chi-restraints excluded: chain q residue 450 THR Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 143 ARG Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 180 LYS Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 195 LEU Chi-restraints excluded: chain r residue 226 SER Chi-restraints excluded: chain r residue 230 MET 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 r residue 255 VAL Chi-restraints excluded: chain t residue 44 GLN Chi-restraints excluded: chain t residue 48 LYS Chi-restraints excluded: chain t residue 57 ARG Chi-restraints excluded: chain t residue 61 ILE Chi-restraints excluded: chain t residue 89 GLU Chi-restraints excluded: chain t residue 93 ILE Chi-restraints excluded: chain t residue 97 LYS Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain t residue 128 LEU Chi-restraints excluded: chain t residue 132 LYS Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 155 ILE Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 171 THR Chi-restraints excluded: chain t residue 183 VAL Chi-restraints excluded: chain t residue 201 LEU Chi-restraints excluded: chain t residue 203 SER Chi-restraints excluded: chain t residue 239 LEU Chi-restraints excluded: chain t residue 245 ILE Chi-restraints excluded: chain t residue 247 VAL Chi-restraints excluded: chain t residue 256 THR Chi-restraints excluded: chain t residue 262 SER Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 264 CYS Chi-restraints excluded: chain t residue 306 THR Chi-restraints excluded: chain t residue 314 ILE Chi-restraints excluded: chain u residue 6 CYS Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 85 LEU Chi-restraints excluded: chain u residue 90 LEU Chi-restraints excluded: chain u residue 127 VAL Chi-restraints excluded: chain v residue 22 LYS Chi-restraints excluded: chain v residue 33 ILE Chi-restraints excluded: chain v residue 41 ASN Chi-restraints excluded: chain v residue 43 HIS Chi-restraints excluded: chain v residue 46 MET Chi-restraints excluded: chain v residue 48 ASP Chi-restraints excluded: chain v residue 73 SER Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain v residue 93 SER Chi-restraints excluded: chain v residue 116 LEU Chi-restraints excluded: chain v residue 120 ASP Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 163 ASP Chi-restraints excluded: chain v residue 181 VAL Chi-restraints excluded: chain v residue 199 VAL Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 224 VAL Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 267 ILE Chi-restraints excluded: chain v residue 275 ILE Chi-restraints excluded: chain v residue 277 MET Chi-restraints excluded: chain v residue 290 MET Chi-restraints excluded: chain v residue 298 ASP Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 34 LEU Chi-restraints excluded: chain w residue 39 LEU Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 56 ASP Chi-restraints excluded: chain w residue 72 THR Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 158 TRP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain x residue 9 SER Chi-restraints excluded: chain x residue 24 ILE Chi-restraints excluded: chain x residue 25 ILE Chi-restraints excluded: chain x residue 31 ASN Chi-restraints excluded: chain x residue 80 SER Chi-restraints excluded: chain x residue 82 THR Chi-restraints excluded: chain x residue 135 SER Chi-restraints excluded: chain x residue 142 HIS Chi-restraints excluded: chain x residue 145 THR Chi-restraints excluded: chain x residue 155 THR Chi-restraints excluded: chain x residue 160 VAL Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain x residue 190 LEU Chi-restraints excluded: chain x residue 200 VAL Chi-restraints excluded: chain x residue 205 SER Chi-restraints excluded: chain x residue 223 ASP Chi-restraints excluded: chain x residue 232 ILE Chi-restraints excluded: chain x residue 265 THR Chi-restraints excluded: chain x residue 270 CYS Chi-restraints excluded: chain x residue 278 THR Chi-restraints excluded: chain x residue 281 VAL Chi-restraints excluded: chain x residue 300 THR Chi-restraints excluded: chain x residue 332 TYR Chi-restraints excluded: chain x residue 344 LYS Chi-restraints excluded: chain x residue 372 GLU Chi-restraints excluded: chain x residue 404 LEU Chi-restraints excluded: chain x residue 405 VAL Chi-restraints excluded: chain x residue 418 VAL Chi-restraints excluded: chain x residue 421 SER Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 456 CYS Chi-restraints excluded: chain x residue 466 THR Chi-restraints excluded: chain x residue 478 LEU Chi-restraints excluded: chain x residue 482 LEU Chi-restraints excluded: chain x residue 495 SER Chi-restraints excluded: chain x residue 496 VAL Chi-restraints excluded: chain y residue 3 THR Chi-restraints excluded: chain y residue 20 THR Chi-restraints excluded: chain y residue 22 THR Chi-restraints excluded: chain y residue 28 VAL Chi-restraints excluded: chain y residue 52 THR Chi-restraints excluded: chain y residue 67 ARG Chi-restraints excluded: chain y residue 72 VAL Chi-restraints excluded: chain y residue 88 LEU Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 101 LEU Chi-restraints excluded: chain y residue 120 ASP Chi-restraints excluded: chain y residue 146 ILE Chi-restraints excluded: chain y residue 155 SER Chi-restraints excluded: chain y residue 165 THR Chi-restraints excluded: chain y residue 175 SER Chi-restraints excluded: chain y residue 192 VAL Chi-restraints excluded: chain y residue 217 VAL Chi-restraints excluded: chain y residue 226 ASP Chi-restraints excluded: chain y residue 232 ILE Chi-restraints excluded: chain y residue 239 THR Chi-restraints excluded: chain z residue 4 SER Chi-restraints excluded: chain z residue 9 SER Chi-restraints excluded: chain z residue 33 ILE Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 45 LYS Chi-restraints excluded: chain z residue 46 LEU Chi-restraints excluded: chain z residue 52 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1254 random chunks: chunk 790 optimal weight: 5.9990 chunk 1059 optimal weight: 10.0000 chunk 304 optimal weight: 5.9990 chunk 917 optimal weight: 10.0000 chunk 146 optimal weight: 0.0370 chunk 276 optimal weight: 7.9990 chunk 996 optimal weight: 10.0000 chunk 417 optimal weight: 20.0000 chunk 1023 optimal weight: 10.0000 chunk 126 optimal weight: 10.0000 chunk 183 optimal weight: 9.9990 overall best weight: 6.0066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 140 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN ** G 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 27 GLN ** Q 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 98 HIS Y 42 GLN ** b 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 430 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 437 ASN ** n 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 113 GLN r 13 GLN r 256 ASN v 82 ASN ** v 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 443 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3812 r_free = 0.3812 target = 0.153616 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.127191 restraints weight = 226748.164| |-----------------------------------------------------------------------------| r_work (start): 0.3456 rms_B_bonded: 1.59 r_work: 0.3165 rms_B_bonded: 4.00 restraints_weight: 0.5000 r_work (final): 0.3165 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3158 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3158 r_free = 0.3158 target_work(ls_wunit_k1) = 0.106 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3136 r_free = 0.3136 target_work(ls_wunit_k1) = 0.104 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3136 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8299 moved from start: 0.1563 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.159 157929 Z= 0.297 Angle : 0.705 14.168 229770 Z= 0.359 Chirality : 0.042 0.374 28452 Planarity : 0.005 0.078 16468 Dihedral : 23.451 179.877 63208 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 9.51 Ramachandran Plot: Outliers : 0.27 % Allowed : 10.51 % Favored : 89.22 % Rotamer: Outliers : 8.25 % Allowed : 27.09 % Favored : 64.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.69 % Cis-general : 0.28 % Twisted Proline : 0.00 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.08), residues: 9279 helix: 0.33 (0.09), residues: 3281 sheet: -0.87 (0.14), residues: 1292 loop : -2.50 (0.08), residues: 4706 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP n 431 HIS 0.008 0.001 HIS x 241 PHE 0.033 0.002 PHE k 11 TYR 0.027 0.002 TYR y 113 ARG 0.008 0.001 ARG C 300 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 48021.91 seconds wall clock time: 834 minutes 27.09 seconds (50067.09 seconds total)