Starting phenix.real_space_refine on Fri Mar 15 09:23:16 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7r47_14282/03_2024/7r47_14282_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7r47_14282/03_2024/7r47_14282.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7r47_14282/03_2024/7r47_14282_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7r47_14282/03_2024/7r47_14282_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7r47_14282/03_2024/7r47_14282_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7r47_14282/03_2024/7r47_14282.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7r47_14282/03_2024/7r47_14282.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7r47_14282/03_2024/7r47_14282_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7r47_14282/03_2024/7r47_14282_updated.pdb" } resolution = 2.3 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= 0.009 sd= 1.075 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: 11 Type Number sf(0) Gaussians I 2 10.91 5 K 1 8.98 5 Fe 28 7.16 5 Zn 1 6.06 5 P 34 5.49 5 Mg 1 5.21 5 S 467 5.16 5 Cl 2 4.86 5 C 43154 2.51 5 N 11021 2.21 5 O 13867 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 68": "OE1" <-> "OE2" Residue "A GLU 105": "OE1" <-> "OE2" Residue "A GLU 115": "OE1" <-> "OE2" Residue "B ASP 34": "OD1" <-> "OD2" Residue "B ASP 35": "OD1" <-> "OD2" Residue "B ARG 71": "NH1" <-> "NH2" Residue "B GLU 109": "OE1" <-> "OE2" Residue "B ARG 111": "NH1" <-> "NH2" Residue "B TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 154": "OE1" <-> "OE2" Residue "B GLU 170": "OE1" <-> "OE2" Residue "C ARG 8": "NH1" <-> "NH2" Residue "C ARG 12": "NH1" <-> "NH2" Residue "C GLU 31": "OE1" <-> "OE2" Residue "C PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 49": "OE1" <-> "OE2" Residue "C GLU 133": "OE1" <-> "OE2" Residue "C PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 149": "NH1" <-> "NH2" Residue "C PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 173": "OE1" <-> "OE2" Residue "C GLU 179": "OE1" <-> "OE2" Residue "C GLU 186": "OE1" <-> "OE2" Residue "D ARG 2": "NH1" <-> "NH2" Residue "D ASP 7": "OD1" <-> "OD2" Residue "D GLU 12": "OE1" <-> "OE2" Residue "D TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 67": "OE1" <-> "OE2" Residue "D TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 123": "OE1" <-> "OE2" Residue "D PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 179": "OE1" <-> "OE2" Residue "D ARG 221": "NH1" <-> "NH2" Residue "D GLU 226": "OE1" <-> "OE2" Residue "D ARG 233": "NH1" <-> "NH2" Residue "D GLU 248": "OE1" <-> "OE2" Residue "D ASP 279": "OD1" <-> "OD2" Residue "D GLU 282": "OE1" <-> "OE2" Residue "D GLU 303": "OE1" <-> "OE2" Residue "D GLU 343": "OE1" <-> "OE2" Residue "D GLU 427": "OE1" <-> "OE2" Residue "E GLU 14": "OE1" <-> "OE2" Residue "E GLU 26": "OE1" <-> "OE2" Residue "E GLU 32": "OE1" <-> "OE2" Residue "E GLU 71": "OE1" <-> "OE2" Residue "E ASP 114": "OD1" <-> "OD2" Residue "E ASP 134": "OD1" <-> "OD2" Residue "E ASP 158": "OD1" <-> "OD2" Residue "E TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 162": "OE1" <-> "OE2" Residue "E ARG 190": "NH1" <-> "NH2" Residue "F PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 32": "NH1" <-> "NH2" Residue "F ASP 54": "OD1" <-> "OD2" Residue "F PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 87": "OD1" <-> "OD2" Residue "F GLU 99": "OE1" <-> "OE2" Residue "F GLU 109": "OE1" <-> "OE2" Residue "F ARG 112": "NH1" <-> "NH2" Residue "F ARG 132": "NH1" <-> "NH2" Residue "F ARG 139": "NH1" <-> "NH2" Residue "F GLU 155": "OE1" <-> "OE2" Residue "F GLU 158": "OE1" <-> "OE2" Residue "F GLU 189": "OE1" <-> "OE2" Residue "F GLU 194": "OE1" <-> "OE2" Residue "F GLU 226": "OE1" <-> "OE2" Residue "F GLU 248": "OE1" <-> "OE2" Residue "F ARG 249": "NH1" <-> "NH2" Residue "F PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 269": "OE1" <-> "OE2" Residue "F GLU 270": "OE1" <-> "OE2" Residue "F GLU 278": "OE1" <-> "OE2" Residue "F ASP 318": "OD1" <-> "OD2" Residue "F ARG 349": "NH1" <-> "NH2" Residue "F GLU 352": "OE1" <-> "OE2" Residue "F GLU 367": "OE1" <-> "OE2" Residue "F GLU 394": "OE1" <-> "OE2" Residue "F GLU 425": "OE1" <-> "OE2" Residue "F GLU 428": "OE1" <-> "OE2" Residue "F ARG 429": "NH1" <-> "NH2" Residue "F PHE 433": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 14": "OD1" <-> "OD2" Residue "G GLU 21": "OE1" <-> "OE2" Residue "G GLU 31": "OE1" <-> "OE2" Residue "G ARG 39": "NH1" <-> "NH2" Residue "G ARG 53": "NH1" <-> "NH2" Residue "G GLU 58": "OE1" <-> "OE2" Residue "G GLU 60": "OE1" <-> "OE2" Residue "G GLU 165": "OE1" <-> "OE2" Residue "G ARG 218": "NH1" <-> "NH2" Residue "G ASP 232": "OD1" <-> "OD2" Residue "G ARG 243": "NH1" <-> "NH2" Residue "G ARG 253": "NH1" <-> "NH2" Residue "G GLU 260": "OE1" <-> "OE2" Residue "G GLU 261": "OE1" <-> "OE2" Residue "G GLU 281": "OE1" <-> "OE2" Residue "G ARG 285": "NH1" <-> "NH2" Residue "G GLU 287": "OE1" <-> "OE2" Residue "G ARG 302": "NH1" <-> "NH2" Residue "G ASP 339": "OD1" <-> "OD2" Residue "G GLU 347": "OE1" <-> "OE2" Residue "G GLU 372": "OE1" <-> "OE2" Residue "G GLU 373": "OE1" <-> "OE2" Residue "G ARG 385": "NH1" <-> "NH2" Residue "G ARG 418": "NH1" <-> "NH2" Residue "G ASP 420": "OD1" <-> "OD2" Residue "G GLU 512": "OE1" <-> "OE2" Residue "G ASP 540": "OD1" <-> "OD2" Residue "G GLU 577": "OE1" <-> "OE2" Residue "G GLU 605": "OE1" <-> "OE2" Residue "G ASP 617": "OD1" <-> "OD2" Residue "G GLU 624": "OE1" <-> "OE2" Residue "G GLU 625": "OE1" <-> "OE2" Residue "G GLU 637": "OE1" <-> "OE2" Residue "G GLU 647": "OE1" <-> "OE2" Residue "H GLU 24": "OE1" <-> "OE2" Residue "H ARG 25": "NH1" <-> "NH2" Residue "H ARG 34": "NH1" <-> "NH2" Residue "H PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 170": "OE1" <-> "OE2" Residue "H GLU 192": "OE1" <-> "OE2" Residue "H GLU 202": "OE1" <-> "OE2" Residue "H GLU 204": "OE1" <-> "OE2" Residue "H GLU 206": "OE1" <-> "OE2" Residue "H GLU 253": "OE1" <-> "OE2" Residue "H PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I GLU 74": "OE1" <-> "OE2" Residue "I ARG 108": "NH1" <-> "NH2" Residue "I PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 110": "OD1" <-> "OD2" Residue "J GLU 114": "OE1" <-> "OE2" Residue "J GLU 118": "OE1" <-> "OE2" Residue "J ASP 129": "OD1" <-> "OD2" Residue "J GLU 139": "OE1" <-> "OE2" Residue "J GLU 170": "OE1" <-> "OE2" Residue "J ARG 173": "NH1" <-> "NH2" Residue "K GLU 34": "OE1" <-> "OE2" Residue "K PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 60": "OE1" <-> "OE2" Residue "L PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 161": "NH1" <-> "NH2" Residue "L ASP 208": "OD1" <-> "OD2" Residue "L PHE 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 262": "NH1" <-> "NH2" Residue "L PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 353": "OE1" <-> "OE2" Residue "L PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 389": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 393": "OD1" <-> "OD2" Residue "L GLU 445": "OE1" <-> "OE2" Residue "L GLU 559": "OE1" <-> "OE2" Residue "M GLU 87": "OE1" <-> "OE2" Residue "M PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 141": "OE1" <-> "OE2" Residue "M ARG 142": "NH1" <-> "NH2" Residue "M TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 222": "OE1" <-> "OE2" Residue "M ASP 255": "OD1" <-> "OD2" Residue "M PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 335": "OE1" <-> "OE2" Residue "M ARG 346": "NH1" <-> "NH2" Residue "M TYR 419": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 432": "NH1" <-> "NH2" Residue "M TYR 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 34": "OE1" <-> "OE2" Residue "N GLU 54": "OE1" <-> "OE2" Residue "N PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 295": "NH1" <-> "NH2" Residue "O ARG 104": "NH1" <-> "NH2" Residue "O ASP 110": "OD1" <-> "OD2" Residue "O GLU 113": "OE1" <-> "OE2" Residue "O ARG 126": "NH1" <-> "NH2" Residue "O ASP 131": "OD1" <-> "OD2" Residue "O GLU 136": "OE1" <-> "OE2" Residue "O GLU 162": "OE1" <-> "OE2" Residue "O GLU 203": "OE1" <-> "OE2" Residue "O GLU 216": "OE1" <-> "OE2" Residue "O GLU 219": "OE1" <-> "OE2" Residue "O GLU 236": "OE1" <-> "OE2" Residue "O TYR 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 244": "OD1" <-> "OD2" Residue "O ASP 253": "OD1" <-> "OD2" Residue "O GLU 268": "OE1" <-> "OE2" Residue "O GLU 295": "OE1" <-> "OE2" Residue "O PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 302": "NH1" <-> "NH2" Residue "O ARG 305": "NH1" <-> "NH2" Residue "O TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 40": "NH1" <-> "NH2" Residue "P ARG 50": "NH1" <-> "NH2" Residue "P GLU 52": "OE1" <-> "OE2" Residue "P ARG 82": "NH1" <-> "NH2" Residue "P ARG 97": "NH1" <-> "NH2" Residue "P GLU 127": "OE1" <-> "OE2" Residue "P ARG 147": "NH1" <-> "NH2" Residue "P GLU 155": "OE1" <-> "OE2" Residue "P ARG 157": "NH1" <-> "NH2" Residue "P GLU 162": "OE1" <-> "OE2" Residue "P GLU 170": "OE1" <-> "OE2" Residue "P GLU 175": "OE1" <-> "OE2" Residue "P TYR 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 235": "NH1" <-> "NH2" Residue "P PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 251": "NH1" <-> "NH2" Residue "P GLU 285": "OE1" <-> "OE2" Residue "P ASP 291": "OD1" <-> "OD2" Residue "P GLU 301": "OE1" <-> "OE2" Residue "P GLU 306": "OE1" <-> "OE2" Residue "Q GLU 15": "OE1" <-> "OE2" Residue "Q ASP 18": "OD1" <-> "OD2" Residue "Q GLU 58": "OE1" <-> "OE2" Residue "Q GLU 106": "OE1" <-> "OE2" Residue "Q GLU 107": "OE1" <-> "OE2" Residue "R ASP 19": "OD1" <-> "OD2" Residue "R ASP 20": "OD1" <-> "OD2" Residue "R TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 31": "NH1" <-> "NH2" Residue "R GLU 46": "OE1" <-> "OE2" Residue "R GLU 78": "OE1" <-> "OE2" Residue "S ASP 34": "OD1" <-> "OD2" Residue "S GLU 37": "OE1" <-> "OE2" Residue "S ASP 49": "OD1" <-> "OD2" Residue "S GLU 91": "OE1" <-> "OE2" Residue "T GLU 9": "OE1" <-> "OE2" Residue "T ASP 13": "OD1" <-> "OD2" Residue "T TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 26": "OD1" <-> "OD2" Residue "T ASP 39": "OD1" <-> "OD2" Residue "T GLU 49": "OE1" <-> "OE2" Residue "T GLU 61": "OE1" <-> "OE2" Residue "T GLU 68": "OE1" <-> "OE2" Residue "T GLU 75": "OE1" <-> "OE2" Residue "T ASP 78": "OD1" <-> "OD2" Residue "T ASP 82": "OD1" <-> "OD2" Residue "U TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 43": "OD1" <-> "OD2" Residue "U GLU 49": "OE1" <-> "OE2" Residue "U GLU 55": "OE1" <-> "OE2" Residue "U GLU 61": "OE1" <-> "OE2" Residue "U GLU 68": "OE1" <-> "OE2" Residue "U GLU 88": "OE1" <-> "OE2" Residue "V ARG 22": "NH1" <-> "NH2" Residue "V ASP 63": "OD1" <-> "OD2" Residue "V GLU 68": "OE1" <-> "OE2" Residue "V GLU 69": "OE1" <-> "OE2" Residue "V GLU 78": "OE1" <-> "OE2" Residue "V GLU 84": "OE1" <-> "OE2" Residue "V GLU 86": "OE1" <-> "OE2" Residue "V GLU 100": "OE1" <-> "OE2" Residue "V GLU 105": "OE1" <-> "OE2" Residue "W ASP 24": "OD1" <-> "OD2" Residue "W ARG 30": "NH1" <-> "NH2" Residue "W GLU 34": "OE1" <-> "OE2" Residue "W TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 61": "OD1" <-> "OD2" Residue "W GLU 65": "OE1" <-> "OE2" Residue "W GLU 89": "OE1" <-> "OE2" Residue "W PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 11": "OD1" <-> "OD2" Residue "X ASP 36": "OD1" <-> "OD2" Residue "X GLU 48": "OE1" <-> "OE2" Residue "X GLU 49": "OE1" <-> "OE2" Residue "X GLU 57": "OE1" <-> "OE2" Residue "X GLU 79": "OE1" <-> "OE2" Residue "X ARG 97": "NH1" <-> "NH2" Residue "X ARG 118": "NH1" <-> "NH2" Residue "X ASP 120": "OD1" <-> "OD2" Residue "X ARG 134": "NH1" <-> "NH2" Residue "X GLU 138": "OE1" <-> "OE2" Residue "X ARG 144": "NH1" <-> "NH2" Residue "X ARG 146": "NH1" <-> "NH2" Residue "X GLU 148": "OE1" <-> "OE2" Residue "X GLU 152": "OE1" <-> "OE2" Residue "Y ASP 10": "OD1" <-> "OD2" Residue "Y GLU 16": "OE1" <-> "OE2" Residue "Y TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 57": "NH1" <-> "NH2" Residue "Y GLU 81": "OE1" <-> "OE2" Residue "Y ASP 85": "OD1" <-> "OD2" Residue "Y TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 103": "NH1" <-> "NH2" Residue "Y GLU 137": "OE1" <-> "OE2" Residue "Z ARG 82": "NH1" <-> "NH2" Residue "Z ASP 100": "OD1" <-> "OD2" Residue "Z GLU 108": "OE1" <-> "OE2" Residue "Z GLU 123": "OE1" <-> "OE2" Residue "a GLU 4": "OE1" <-> "OE2" Residue "a GLU 35": "OE1" <-> "OE2" Residue "a ASP 51": "OD1" <-> "OD2" Residue "a ARG 59": "NH1" <-> "NH2" Residue "b ARG 3": "NH1" <-> "NH2" Residue "b ARG 57": "NH1" <-> "NH2" Residue "b GLU 78": "OE1" <-> "OE2" Residue "c GLU 6": "OE1" <-> "OE2" Residue "c PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 37": "OE1" <-> "OE2" Residue "c GLU 41": "OE1" <-> "OE2" Residue "c ARG 44": "NH1" <-> "NH2" Residue "d PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 16": "OD1" <-> "OD2" Residue "d ARG 51": "NH1" <-> "NH2" Residue "d ARG 86": "NH1" <-> "NH2" Residue "d TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 111": "OE1" <-> "OE2" Residue "e ASP 4": "OD1" <-> "OD2" Residue "e ARG 8": "NH1" <-> "NH2" Residue "e GLU 23": "OE1" <-> "OE2" Residue "e GLU 38": "OE1" <-> "OE2" Residue "e ARG 50": "NH1" <-> "NH2" Residue "e GLU 52": "OE1" <-> "OE2" Residue "e GLU 60": "OE1" <-> "OE2" Residue "e GLU 83": "OE1" <-> "OE2" Residue "e GLU 88": "OE1" <-> "OE2" Residue "e TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 28": "NH1" <-> "NH2" Residue "f ARG 46": "NH1" <-> "NH2" Residue "f GLU 47": "OE1" <-> "OE2" Residue "f GLU 53": "OE1" <-> "OE2" Residue "g ARG 25": "NH1" <-> "NH2" Residue "g GLU 33": "OE1" <-> "OE2" Residue "g GLU 35": "OE1" <-> "OE2" Residue "g GLU 39": "OE1" <-> "OE2" Residue "g ASP 43": "OD1" <-> "OD2" Residue "g PHE 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 87": "OE1" <-> "OE2" Residue "g GLU 94": "OE1" <-> "OE2" Residue "g TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 101": "OE1" <-> "OE2" Residue "g ASP 114": "OD1" <-> "OD2" Residue "h PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 20": "NH1" <-> "NH2" Residue "h GLU 49": "OE1" <-> "OE2" Residue "h GLU 57": "OE1" <-> "OE2" Residue "h GLU 62": "OE1" <-> "OE2" Residue "h GLU 65": "OE1" <-> "OE2" Residue "h ARG 77": "NH1" <-> "NH2" Residue "h GLU 84": "OE1" <-> "OE2" Residue "h GLU 99": "OE1" <-> "OE2" Residue "h GLU 102": "OE1" <-> "OE2" Residue "h ARG 112": "NH1" <-> "NH2" Residue "h GLU 131": "OE1" <-> "OE2" Residue "i GLU 6": "OE1" <-> "OE2" Residue "i GLU 7": "OE1" <-> "OE2" Residue "i GLU 16": "OE1" <-> "OE2" Residue "i ARG 18": "NH1" <-> "NH2" Residue "i GLU 26": "OE1" <-> "OE2" Residue "i TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 98": "OE1" <-> "OE2" Residue "i GLU 111": "OE1" <-> "OE2" Residue "i GLU 114": "OE1" <-> "OE2" Residue "i GLU 121": "OE1" <-> "OE2" Residue "j GLU 8": "OE1" <-> "OE2" Residue "j PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 43": "OD1" <-> "OD2" Residue "j ASP 61": "OD1" <-> "OD2" Residue "j GLU 62": "OE1" <-> "OE2" Residue "j GLU 63": "OE1" <-> "OE2" Residue "j ASP 70": "OD1" <-> "OD2" Residue "k GLU 14": "OE1" <-> "OE2" Residue "k TYR 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 24": "OE1" <-> "OE2" Residue "k GLU 33": "OE1" <-> "OE2" Residue "k ARG 38": "NH1" <-> "NH2" Residue "k ARG 41": "NH1" <-> "NH2" Residue "k ASP 42": "OD1" <-> "OD2" Residue "k GLU 84": "OE1" <-> "OE2" Residue "k TYR 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 88": "OE1" <-> "OE2" Residue "l ASP 7": "OD1" <-> "OD2" Residue "l GLU 18": "OE1" <-> "OE2" Residue "l ARG 30": "NH1" <-> "NH2" Residue "l ASP 40": "OD1" <-> "OD2" Residue "l GLU 57": "OE1" <-> "OE2" Residue "l GLU 75": "OE1" <-> "OE2" Residue "l GLU 120": "OE1" <-> "OE2" Residue "l GLU 141": "OE1" <-> "OE2" Residue "l ARG 142": "NH1" <-> "NH2" Residue "l GLU 151": "OE1" <-> "OE2" Residue "l TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 18": "OD1" <-> "OD2" Residue "m GLU 21": "OE1" <-> "OE2" Residue "m TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 23": "OD1" <-> "OD2" Residue "m GLU 27": "OE1" <-> "OE2" Residue "m GLU 34": "OE1" <-> "OE2" Residue "m ARG 39": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 71": "NH1" <-> "NH2" Residue "m PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 107": "OD1" <-> "OD2" Residue "n TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 21": "NH1" <-> "NH2" Residue "n ARG 37": "NH1" <-> "NH2" Residue "n ASP 48": "OD1" <-> "OD2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n GLU 65": "OE1" <-> "OE2" Residue "n GLU 67": "OE1" <-> "OE2" Residue "n GLU 69": "OE1" <-> "OE2" Residue "n GLU 83": "OE1" <-> "OE2" Residue "n GLU 91": "OE1" <-> "OE2" Residue "n ARG 92": "NH1" <-> "NH2" Residue "n GLU 100": "OE1" <-> "OE2" Residue "n GLU 130": "OE1" <-> "OE2" Residue "n ARG 149": "NH1" <-> "NH2" Residue "o ARG 6": "NH1" <-> "NH2" Residue "o ARG 36": "NH1" <-> "NH2" Residue "o GLU 44": "OE1" <-> "OE2" Residue "o ARG 97": "NH1" <-> "NH2" Residue "o GLU 102": "OE1" <-> "OE2" Residue "o ARG 103": "NH1" <-> "NH2" Residue "o ARG 105": "NH1" <-> "NH2" Residue "o ARG 106": "NH1" <-> "NH2" Residue "o ASP 120": "OD1" <-> "OD2" Residue "p ASP 7": "OD1" <-> "OD2" Residue "p ASP 41": "OD1" <-> "OD2" Residue "p ASP 72": "OD1" <-> "OD2" Residue "p GLU 78": "OE1" <-> "OE2" Residue "p GLU 86": "OE1" <-> "OE2" Residue "p GLU 100": "OE1" <-> "OE2" Residue "p GLU 116": "OE1" <-> "OE2" Residue "p GLU 127": "OE1" <-> "OE2" Residue "p GLU 129": "OE1" <-> "OE2" Residue "p GLU 171": "OE1" <-> "OE2" Residue "q GLU 2": "OE1" <-> "OE2" Residue "q ARG 21": "NH1" <-> "NH2" Residue "q TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 29": "NH1" <-> "NH2" Residue "q ASP 32": "OD1" <-> "OD2" Residue "q GLU 41": "OE1" <-> "OE2" Residue "q ASP 76": "OD1" <-> "OD2" Residue "q GLU 85": "OE1" <-> "OE2" Residue "q ARG 88": "NH1" <-> "NH2" Residue "q ASP 95": "OD1" <-> "OD2" Residue "q ASP 96": "OD1" <-> "OD2" Residue "r GLU 29": "OE1" <-> "OE2" Residue "r ARG 59": "NH1" <-> "NH2" Residue "r GLU 61": "OE1" <-> "OE2" Residue "r GLU 104": "OE1" <-> "OE2" Residue "s ASP 34": "OD1" <-> "OD2" Residue "s ASP 45": "OD1" <-> "OD2" Residue "s ASP 57": "OD1" <-> "OD2" Residue "s GLU 71": "OE1" <-> "OE2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 68578 Number of models: 1 Model: "" Number of chains: 116 Chain: "A" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 808 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 1230 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1230 Classifications: {'peptide': 154} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 143} Chain: "C" Number of atoms: 1714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1714 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 16, 'TRANS': 189} Chain: "D" Number of atoms: 3347 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3347 Classifications: {'peptide': 415} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 24, 'TRANS': 390} Chain breaks: 2 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'2MR:plan-2': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "E" Number of atoms: 1650 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1650 Classifications: {'peptide': 212} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 190} Chain: "F" Number of atoms: 3301 Number of conformers: 1 Conformer: "" Number of residues, atoms: 429, 3301 Classifications: {'peptide': 429} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 407} Chain: "G" Number of atoms: 5279 Number of conformers: 1 Conformer: "" Number of residues, atoms: 688, 5279 Classifications: {'peptide': 688} Link IDs: {'PTRANS': 32, 'TRANS': 655} Chain: "H" Number of atoms: 2422 Number of conformers: 1 Conformer: "" Number of residues, atoms: 307, 2422 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 1414 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1414 Classifications: {'peptide': 176} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 165} Chain: "J" Number of atoms: 1337 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1337 Classifications: {'peptide': 174} Link IDs: {'PTRANS': 3, 'TRANS': 170} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "K" Number of atoms: 745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 745 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 1, 'TRANS': 96} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "L" Number of atoms: 4784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4784 Classifications: {'peptide': 606} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 27, 'TRANS': 578} Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'FME:plan-2': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "M" Number of atoms: 3654 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3654 Classifications: {'peptide': 459} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 438} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "N" Number of atoms: 2733 Number of conformers: 1 Conformer: "" Number of residues, atoms: 347, 2733 Classifications: {'peptide': 347} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 325} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "O" Number of atoms: 2589 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2589 Classifications: {'peptide': 320} Link IDs: {'PTRANS': 15, 'TRANS': 304} Chain: "P" Number of atoms: 2309 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2309 Classifications: {'peptide': 290} Link IDs: {'PTRANS': 15, 'TRANS': 274} Chain breaks: 3 Chain: "Q" Number of atoms: 1016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1016 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 6, 'TRANS': 118} Chain: "R" Number of atoms: 720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 720 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 3, 'TRANS': 90} Chain: "S" Number of atoms: 683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 683 Classifications: {'peptide': 85} Link IDs: {'PTRANS': 4, 'TRANS': 80} Chain: "T" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 612 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 3, 'TRANS': 72} Chain: "U" Number of atoms: 681 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 681 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "V" Number of atoms: 911 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 911 Classifications: {'peptide': 112} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 103} Chain: "W" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 971 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 6, 'TRANS': 107} Chain: "X" Number of atoms: 1402 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1402 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 12, 'TRANS': 158} Chain: "Y" Number of atoms: 1030 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1030 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 5, 'TRANS': 134} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'AYA:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "Z" Number of atoms: 1146 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1146 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 7, 'TRANS': 132} Chain: "a" Number of atoms: 561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 561 Classifications: {'peptide': 69} Link IDs: {'PTRANS': 3, 'TRANS': 65} Chain: "b" Number of atoms: 651 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 651 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 11, 'TRANS': 71} Chain: "c" Number of atoms: 405 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 405 Classifications: {'peptide': 48} Link IDs: {'PTRANS': 3, 'TRANS': 44} Chain: "d" Number of atoms: 929 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 929 Classifications: {'peptide': 111} Link IDs: {'PTRANS': 9, 'TRANS': 101} Chain: "e" Number of atoms: 799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 799 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 5, 'TRANS': 89} Chain: "f" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 444 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 2, 'TRANS': 48} Chain: "g" Number of atoms: 824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 824 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 8, 'TRANS': 89} Chain: "h" Number of atoms: 1154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1154 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "i" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 884 Classifications: {'peptide': 103} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 90} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'SAC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "j" Number of atoms: 580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 580 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 7, 'TRANS': 59} Chain: "k" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 3, 'TRANS': 75} Chain: "l" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1304 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 20, 'TRANS': 134} Chain: "m" Number of atoms: 1050 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1050 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 7, 'TRANS': 118} Chain: "n" Number of atoms: 1487 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1487 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 15, 'TRANS': 155} Chain: "o" Number of atoms: 1043 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 1043 Classifications: {'peptide': 121} Link IDs: {'PCIS': 2, 'PTRANS': 5, 'TRANS': 113} Chain: "p" Number of atoms: 1435 Number of conformers: 1 Conformer: "" Number of residues, atoms: 170, 1435 Classifications: {'peptide': 170} Link IDs: {'PTRANS': 10, 'TRANS': 159} Chain: "q" Number of atoms: 1209 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1209 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 11, 'TRANS': 133} Chain: "r" Number of atoms: 767 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 767 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 11, 'TRANS': 82} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'AYA:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "s" Number of atoms: 364 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 364 Classifications: {'peptide': 43} Link IDs: {'PTRANS': 3, 'TRANS': 39} Chain: "A" Number of atoms: 73 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 73 Unusual residues: {'3PE': 1, 'LMT': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 13 Chain: "B" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 43 Unusual residues: {'LMT': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 39 Unusual residues: {'FMN': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 21 Unusual residues: {' K': 1, 'FES': 1, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "H" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 51 Unusual residues: {'3PE': 1, 'I49': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'3PE:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 67 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 67 Unusual residues: {'3PE': 1, 'SF4': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "J" Number of atoms: 71 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 71 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 29 Chain: "L" Number of atoms: 198 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 198 Unusual residues: {'3PE': 2, 'CDL': 1, 'LMT': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 39 Chain: "M" Number of atoms: 135 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 135 Unusual residues: {'3PE': 2, 'PC1': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 21 Chain: "N" Number of atoms: 128 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 128 Unusual residues: {'3PE': 1, 'I49': 1, 'LMT': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "O" 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: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 48 Unusual residues: {'NDP': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 37 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 37 Unusual residues: {'EHZ': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Chain: "U" Number of atoms: 37 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 37 Unusual residues: {'EHZ': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Chain: "X" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 72 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 28 Chain: "Y" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 70 Unusual residues: {'3PE': 1, 'LMT': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 16 Chain: "b" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 48 Unusual residues: {'3PE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "d" Number of atoms: 147 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 147 Unusual residues: {'3PE': 1, 'CDL': 1, 'LMT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 39 Chain: "e" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'LMT': 1} Classifications: {'undetermined': 1} Chain: "f" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 70 Unusual residues: {'LMT': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "h" Number of atoms: 102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 102 Unusual residues: {'CDL': 1, 'LMT': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 33 Chain: "j" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'LMT': 1} Classifications: {'undetermined': 1} Chain: "l" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'LMT': 1} Classifications: {'undetermined': 1} Chain: "o" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'MYR': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MYR:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "q" Number of atoms: 111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 111 Unusual residues: {'CDL': 1, 'PC1': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 43 Unresolved non-hydrogen angles: 43 Unresolved non-hydrogen dihedrals: 43 Chain: "A" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} Chain: "B" Number of atoms: 60 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 60 Classifications: {'water': 60} Link IDs: {None: 59} Chain: "C" Number of atoms: 109 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 109 Classifications: {'water': 109} Link IDs: {None: 108} Chain: "D" Number of atoms: 177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 177 Classifications: {'water': 177} Link IDs: {None: 176} Chain: "E" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 27 Classifications: {'water': 27} Link IDs: {None: 26} Chain: "F" Number of atoms: 78 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 78 Classifications: {'water': 78} Link IDs: {None: 77} Chain: "G" Number of atoms: 228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 228 Classifications: {'water': 228} Link IDs: {None: 227} Chain: "H" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 56 Classifications: {'water': 56} Link IDs: {None: 55} Chain: "I" Number of atoms: 107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 107 Classifications: {'water': 107} Link IDs: {None: 106} Chain: "J" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 15 Classifications: {'water': 15} Link IDs: {None: 14} Chain: "K" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "L" Number of atoms: 71 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 71 Classifications: {'water': 71} Link IDs: {None: 70} Chain: "M" Number of atoms: 83 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 83 Classifications: {'water': 83} Link IDs: {None: 82} Chain: "N" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 56 Classifications: {'water': 56} Link IDs: {None: 55} Chain: "O" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 30 Classifications: {'water': 30} Link IDs: {None: 29} Chain: "P" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 47, 47 Classifications: {'water': 47} Link IDs: {None: 46} Chain: "Q" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 80 Classifications: {'water': 80} Link IDs: {None: 79} Chain: "R" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 46 Classifications: {'water': 46} Link IDs: {None: 45} Chain: "S" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "U" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 23 Classifications: {'water': 23} Link IDs: {None: 22} Chain: "V" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 16 Classifications: {'water': 16} Link IDs: {None: 15} Chain: "W" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 21 Classifications: {'water': 21} Link IDs: {None: 20} Chain: "X" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 34, 34 Classifications: {'water': 34} Link IDs: {None: 33} Chain: "Y" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "Z" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 32 Classifications: {'water': 32} Link IDs: {None: 31} Chain: "a" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 23 Classifications: {'water': 23} Link IDs: {None: 22} Chain: "b" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "d" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 16 Classifications: {'water': 16} Link IDs: {None: 15} Chain: "e" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 30 Classifications: {'water': 30} Link IDs: {None: 29} Chain: "f" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "g" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 16 Classifications: {'water': 16} Link IDs: {None: 15} Chain: "h" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 33 Classifications: {'water': 33} Link IDs: {None: 32} Chain: "i" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "j" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "k" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "l" Number of atoms: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 38 Classifications: {'water': 38} Link IDs: {None: 37} Chain: "m" Number of atoms: 20 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 20 Classifications: {'water': 20} Link IDs: {None: 19} Chain: "n" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 40 Classifications: {'water': 40} Link IDs: {None: 39} Chain: "o" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 24 Classifications: {'water': 24} Link IDs: {None: 23} Chain: "p" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 39, 39 Classifications: {'water': 39} Link IDs: {None: 38} Chain: "q" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 42 Classifications: {'water': 42} Link IDs: {None: 41} Chain: "r" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 33 Classifications: {'water': 33} Link IDs: {None: 32} Chain: "s" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 11 Classifications: {'water': 11} Link IDs: {None: 10} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 1544 SG CYS B 119 95.836 94.544 206.141 1.00 22.34 S ATOM 1774 SG CYS B 149 93.568 92.151 210.759 1.00 21.34 S ATOM 1040 SG CYS B 54 90.253 91.310 205.073 1.00 24.40 S ATOM 1046 SG CYS B 55 90.049 96.914 208.178 1.00 24.48 S ATOM 7898 SG CYS E 103 112.145 45.345 261.541 1.00 42.25 S ATOM 7932 SG CYS E 108 110.482 42.654 263.495 1.00 42.59 S ATOM 8212 SG CYS E 144 114.229 41.874 258.135 1.00 39.71 S ATOM 8235 SG CYS E 148 112.877 39.207 259.215 1.00 43.95 S ATOM 11444 SG CYS F 362 117.214 51.760 237.907 1.00 26.82 S ATOM 11464 SG CYS F 365 114.357 51.183 242.771 1.00 28.03 S ATOM 11788 SG CYS F 405 118.806 46.580 241.875 1.00 29.53 S ATOM 11425 SG CYS F 359 120.873 52.521 243.342 1.00 29.84 S ATOM 12876 SG CYS G 114 114.275 70.418 228.659 1.00 23.72 S ATOM 12815 SG CYS G 105 108.491 73.062 230.462 1.00 22.71 S ATOM 12836 SG CYS G 108 114.206 75.347 232.599 1.00 23.43 S ATOM 13208 SG CYS G 156 122.485 64.042 233.525 1.00 25.15 S ATOM 13185 SG CYS G 153 119.778 66.395 239.184 1.00 24.90 S ATOM 13232 SG CYS G 159 125.997 67.126 237.692 1.00 27.75 S ATOM 13562 SG CYS G 203 121.474 70.012 233.920 1.00 26.43 S ATOM 12321 SG CYS G 41 122.680 57.239 231.321 1.00 25.20 S ATOM 12407 SG CYS G 52 118.847 57.789 230.269 1.00 25.33 S ATOM 12432 SG CYS G 55 120.163 53.363 226.916 1.00 26.59 S ATOM 12533 SG CYS G 69 123.463 53.895 228.052 1.00 27.62 S ATOM 20705 SG CYS I 119 96.425 86.197 216.829 1.00 20.75 S ATOM 20679 SG CYS I 116 97.011 92.755 217.696 1.00 20.58 S ATOM 20726 SG CYS I 122 97.984 88.317 222.244 1.00 21.29 S ATOM 20453 SG CYS I 87 102.207 88.843 217.107 1.00 20.66 S ATOM 20755 SG CYS I 126 100.503 84.882 229.789 1.00 22.54 S ATOM 20384 SG CYS I 77 105.596 89.022 230.787 1.00 23.63 S ATOM 20426 SG CYS I 83 103.802 87.354 224.847 1.00 21.49 S ATOM 20403 SG CYS I 80 105.976 82.634 228.386 1.00 22.39 S ATOM 40791 SG CYS R 59 102.108 80.396 244.904 1.00 29.88 S ATOM 40969 SG CYS R 84 105.230 81.005 242.786 1.00 30.11 S ATOM 40991 SG CYS R 87 102.983 83.724 243.631 1.00 29.19 S Time building chain proxies: 27.06, per 1000 atoms: 0.39 Number of scatterers: 68578 At special positions: 0 Unit cell: (184.212, 202.487, 293.131, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 11 Type Number sf(0) I 2 52.95 Zn 1 29.99 Fe 28 26.01 K 1 19.00 Cl 2 17.00 S 467 16.00 P 34 15.00 Mg 1 11.99 O 13867 8.00 N 11021 7.00 C 43154 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=7, symmetry=0 Simple disulfide: pdb=" SG CYS X 45 " - pdb=" SG CYS X 55 " distance=2.03 Simple disulfide: pdb=" SG CYS X 87 " - pdb=" SG CYS X 99 " distance=2.04 Simple disulfide: pdb=" SG CYS Y 94 " - pdb=" SG CYS Y 114 " distance=2.03 Simple disulfide: pdb=" SG CYS e 32 " - pdb=" SG CYS e 65 " distance=2.04 Simple disulfide: pdb=" SG CYS e 42 " - pdb=" SG CYS e 55 " distance=2.04 Simple disulfide: pdb=" SG CYS o 68 " - pdb=" SG CYS o 79 " distance=2.04 Simple disulfide: pdb=" SG CYS p 112 " - pdb=" SG CYS p 124 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=3, symmetry=0 Number of additional bonds: simple=3, symmetry=0 Coordination: Other bonds: Time building additional restraints: 23.55 Conformation dependent library (CDL) restraints added in 8.6 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES E 301 " pdb="FE1 FES E 301 " - pdb=" SG CYS E 103 " pdb="FE1 FES E 301 " - pdb=" SG CYS E 108 " pdb="FE2 FES E 301 " - pdb=" SG CYS E 148 " pdb="FE2 FES E 301 " - pdb=" SG CYS E 144 " pdb=" FES G 803 " pdb="FE1 FES G 803 " - pdb=" SG CYS G 52 " pdb="FE2 FES G 803 " - pdb=" SG CYS G 55 " pdb="FE1 FES G 803 " - pdb=" SG CYS G 41 " pdb="FE2 FES G 803 " - pdb=" SG CYS G 69 " pdb=" SF4 B 201 " pdb="FE1 SF4 B 201 " - pdb=" SG CYS B 119 " pdb="FE2 SF4 B 201 " - pdb=" SG CYS B 149 " pdb="FE3 SF4 B 201 " - pdb=" SG CYS B 54 " pdb="FE4 SF4 B 201 " - pdb=" SG CYS B 55 " pdb=" SF4 F 502 " pdb="FE2 SF4 F 502 " - pdb=" SG CYS F 365 " pdb="FE4 SF4 F 502 " - pdb=" SG CYS F 359 " pdb="FE3 SF4 F 502 " - pdb=" SG CYS F 405 " pdb="FE1 SF4 F 502 " - pdb=" SG CYS F 362 " pdb=" SF4 G 801 " pdb="FE3 SF4 G 801 " - pdb=" NE2 HIS G 101 " pdb="FE1 SF4 G 801 " - pdb=" SG CYS G 114 " pdb="FE4 SF4 G 801 " - pdb=" SG CYS G 108 " pdb="FE2 SF4 G 801 " - pdb=" SG CYS G 105 " pdb=" SF4 G 802 " pdb="FE2 SF4 G 802 " - pdb=" SG CYS G 153 " pdb="FE3 SF4 G 802 " - pdb=" SG CYS G 159 " pdb="FE4 SF4 G 802 " - pdb=" SG CYS G 203 " pdb="FE1 SF4 G 802 " - pdb=" SG CYS G 156 " pdb=" SF4 I 202 " pdb="FE3 SF4 I 202 " - pdb=" SG CYS I 122 " pdb="FE2 SF4 I 202 " - pdb=" SG CYS I 116 " pdb="FE4 SF4 I 202 " - pdb=" SG CYS I 87 " pdb="FE1 SF4 I 202 " - pdb=" SG CYS I 119 " pdb=" SF4 I 203 " pdb="FE1 SF4 I 203 " - pdb=" SG CYS I 126 " pdb="FE3 SF4 I 203 " - pdb=" SG CYS I 83 " pdb="FE2 SF4 I 203 " - pdb=" SG CYS I 77 " pdb="FE4 SF4 I 203 " - pdb=" SG CYS I 80 " Number of angles added : 81 Zn2+ tetrahedral coordination pdb=" ZN R 201 " pdb="ZN ZN R 201 " - pdb=" NE2 HIS R 68 " pdb="ZN ZN R 201 " - pdb=" SG CYS R 84 " pdb="ZN ZN R 201 " - pdb=" SG CYS R 87 " pdb="ZN ZN R 201 " - pdb=" SG CYS R 59 " Number of angles added : 3 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15202 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 355 helices and 29 sheets defined 54.5% alpha, 4.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.91 Creating SS restraints... Processing helix chain 'A' and resid 3 through 22 Processing helix chain 'A' and resid 53 through 80 Proline residue: A 74 - end of helix removed outlier: 5.405A pdb=" N TRP A 77 " --> pdb=" O LEU A 73 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N GLN A 80 " --> pdb=" O PRO A 76 " (cutoff:3.500A) Processing helix chain 'A' and resid 84 through 107 Processing helix chain 'B' and resid 27 through 43 Processing helix chain 'B' and resid 54 through 63 Processing helix chain 'B' and resid 69 through 72 Processing helix chain 'B' and resid 80 through 82 No H-bonds generated for 'chain 'B' and resid 80 through 82' Processing helix chain 'B' and resid 94 through 106 Proline residue: B 98 - end of helix Processing helix chain 'B' and resid 117 through 122 Processing helix chain 'B' and resid 124 through 126 No H-bonds generated for 'chain 'B' and resid 124 through 126' Processing helix chain 'B' and resid 136 through 138 No H-bonds generated for 'chain 'B' and resid 136 through 138' Processing helix chain 'B' and resid 153 through 169 Processing helix chain 'B' and resid 172 through 177 Processing helix chain 'C' and resid 16 through 32 Processing helix chain 'C' and resid 54 through 66 removed outlier: 4.622A pdb=" N ILE C 58 " --> pdb=" O ASP C 55 " (cutoff:3.500A) Proline residue: C 59 - end of helix removed outlier: 3.538A pdb=" N THR C 62 " --> pdb=" O PRO C 59 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 138 removed outlier: 3.892A pdb=" N TRP C 129 " --> pdb=" O ALA C 126 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE C 138 " --> pdb=" O TRP C 135 " (cutoff:3.500A) Processing helix chain 'C' and resid 207 through 209 No H-bonds generated for 'chain 'C' and resid 207 through 209' Processing helix chain 'D' and resid 8 through 14 removed outlier: 3.869A pdb=" N GLN D 13 " --> pdb=" O GLU D 9 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N TYR D 14 " --> pdb=" O TRP D 10 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 93 removed outlier: 3.768A pdb=" N GLU D 92 " --> pdb=" O GLU D 88 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TYR D 93 " --> pdb=" O LYS D 89 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 105 removed outlier: 3.522A pdb=" N LEU D 100 " --> pdb=" O TYR D 96 " (cutoff:3.500A) Proline residue: D 101 - end of helix removed outlier: 3.988A pdb=" N ASP D 104 " --> pdb=" O LEU D 100 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ARG D 105 " --> pdb=" O PRO D 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 96 through 105' Processing helix chain 'D' and resid 111 through 126 Processing helix chain 'D' and resid 132 through 161 removed outlier: 3.680A pdb=" N ILE D 161 " --> pdb=" O HIS D 157 " (cutoff:3.500A) Processing helix chain 'D' and resid 165 through 185 removed outlier: 3.811A pdb=" N GLU D 173 " --> pdb=" O TRP D 169 " (cutoff:3.500A) Processing helix chain 'D' and resid 207 through 229 removed outlier: 3.712A pdb=" N ASN D 217 " --> pdb=" O GLU D 213 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N SER D 219 " --> pdb=" O SER D 215 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N LEU D 220 " --> pdb=" O LYS D 216 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG D 221 " --> pdb=" O ASN D 217 " (cutoff:3.500A) Processing helix chain 'D' and resid 233 through 239 Processing helix chain 'D' and resid 247 through 252 Processing helix chain 'D' and resid 257 through 263 removed outlier: 4.735A pdb=" N GLY D 262 " --> pdb=" O MET D 259 " (cutoff:3.500A) Processing helix chain 'D' and resid 269 through 272 No H-bonds generated for 'chain 'D' and resid 269 through 272' Processing helix chain 'D' and resid 278 through 280 No H-bonds generated for 'chain 'D' and resid 278 through 280' Processing helix chain 'D' and resid 293 through 317 Processing helix chain 'D' and resid 335 through 338 No H-bonds generated for 'chain 'D' and resid 335 through 338' Processing helix chain 'D' and resid 342 through 353 Processing helix chain 'D' and resid 394 through 405 removed outlier: 4.719A pdb=" N ASP D 403 " --> pdb=" O LEU D 399 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N LYS D 404 " --> pdb=" O ALA D 400 " (cutoff:3.500A) Processing helix chain 'D' and resid 411 through 421 removed outlier: 3.975A pdb=" N VAL D 415 " --> pdb=" O LEU D 411 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA D 416 " --> pdb=" O ALA D 412 " (cutoff:3.500A) Processing helix chain 'D' and resid 425 through 429 Processing helix chain 'E' and resid 25 through 37 removed outlier: 3.597A pdb=" N ASN E 37 " --> pdb=" O ALA E 33 " (cutoff:3.500A) Processing helix chain 'E' and resid 43 through 58 removed outlier: 4.307A pdb=" N LEU E 48 " --> pdb=" O ALA E 45 " (cutoff:3.500A) Proline residue: E 49 - end of helix Processing helix chain 'E' and resid 63 through 73 Processing helix chain 'E' and resid 77 through 86 Processing helix chain 'E' and resid 106 through 110 Processing helix chain 'E' and resid 113 through 124 Processing helix chain 'E' and resid 148 through 150 No H-bonds generated for 'chain 'E' and resid 148 through 150' Processing helix chain 'E' and resid 166 through 178 Processing helix chain 'F' and resid 17 through 19 No H-bonds generated for 'chain 'F' and resid 17 through 19' Processing helix chain 'F' and resid 33 through 39 Processing helix chain 'F' and resid 45 through 51 Processing helix chain 'F' and resid 53 through 62 Processing helix chain 'F' and resid 75 through 82 removed outlier: 3.705A pdb=" N PHE F 81 " --> pdb=" O LEU F 77 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N MET F 82 " --> pdb=" O LYS F 78 " (cutoff:3.500A) Processing helix chain 'F' and resid 106 through 113 Processing helix chain 'F' and resid 115 through 129 Processing helix chain 'F' and resid 143 through 158 Processing helix chain 'F' and resid 166 through 168 No H-bonds generated for 'chain 'F' and resid 166 through 168' Processing helix chain 'F' and resid 184 through 187 Processing helix chain 'F' and resid 189 through 196 Processing helix chain 'F' and resid 215 through 217 No H-bonds generated for 'chain 'F' and resid 215 through 217' Processing helix chain 'F' and resid 225 through 229 Processing helix chain 'F' and resid 231 through 237 Processing helix chain 'F' and resid 239 through 243 Processing helix chain 'F' and resid 276 through 284 Processing helix chain 'F' and resid 291 through 293 No H-bonds generated for 'chain 'F' and resid 291 through 293' Processing helix chain 'F' and resid 309 through 313 Processing helix chain 'F' and resid 319 through 324 Processing helix chain 'F' and resid 343 through 357 Processing helix chain 'F' and resid 363 through 381 removed outlier: 4.347A pdb=" N ASP F 370 " --> pdb=" O ARG F 366 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ARG F 381 " --> pdb=" O ALA F 377 " (cutoff:3.500A) Processing helix chain 'F' and resid 386 through 399 removed outlier: 3.668A pdb=" N ASP F 390 " --> pdb=" O ALA F 387 " (cutoff:3.500A) Processing helix chain 'F' and resid 406 through 436 Proline residue: F 414 - end of helix removed outlier: 3.616A pdb=" N ARG F 423 " --> pdb=" O ILE F 419 " (cutoff:3.500A) Proline residue: F 424 - end of helix Processing helix chain 'G' and resid 26 through 33 removed outlier: 3.985A pdb=" N VAL G 33 " --> pdb=" O ALA G 29 " (cutoff:3.500A) Processing helix chain 'G' and resid 84 through 99 Processing helix chain 'G' and resid 105 through 107 No H-bonds generated for 'chain 'G' and resid 105 through 107' Processing helix chain 'G' and resid 115 through 123 Processing helix chain 'G' and resid 150 through 152 No H-bonds generated for 'chain 'G' and resid 150 through 152' Processing helix chain 'G' and resid 158 through 165 Processing helix chain 'G' and resid 178 through 180 No H-bonds generated for 'chain 'G' and resid 178 through 180' Processing helix chain 'G' and resid 196 through 202 removed outlier: 3.614A pdb=" N ILE G 202 " --> pdb=" O ILE G 199 " (cutoff:3.500A) Processing helix chain 'G' and resid 219 through 221 No H-bonds generated for 'chain 'G' and resid 219 through 221' Processing helix chain 'G' and resid 265 through 275 removed outlier: 5.202A pdb=" N TYR G 271 " --> pdb=" O THR G 267 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N ASP G 272 " --> pdb=" O ARG G 268 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N GLY G 273 " --> pdb=" O PHE G 269 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N LEU G 274 " --> pdb=" O ALA G 270 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N LYS G 275 " --> pdb=" O TYR G 271 " (cutoff:3.500A) Processing helix chain 'G' and resid 296 through 309 Processing helix chain 'G' and resid 312 through 314 No H-bonds generated for 'chain 'G' and resid 312 through 314' Processing helix chain 'G' and resid 325 through 338 removed outlier: 3.765A pdb=" N VAL G 338 " --> pdb=" O LEU G 334 " (cutoff:3.500A) Processing helix chain 'G' and resid 359 through 362 Processing helix chain 'G' and resid 369 through 373 Processing helix chain 'G' and resid 384 through 387 No H-bonds generated for 'chain 'G' and resid 384 through 387' Processing helix chain 'G' and resid 389 through 402 Processing helix chain 'G' and resid 426 through 434 Processing helix chain 'G' and resid 438 through 445 Processing helix chain 'G' and resid 455 through 459 Processing helix chain 'G' and resid 463 through 479 Processing helix chain 'G' and resid 499 through 505 Processing helix chain 'G' and resid 512 through 516 Processing helix chain 'G' and resid 534 through 536 No H-bonds generated for 'chain 'G' and resid 534 through 536' Processing helix chain 'G' and resid 554 through 556 No H-bonds generated for 'chain 'G' and resid 554 through 556' Processing helix chain 'G' and resid 566 through 568 No H-bonds generated for 'chain 'G' and resid 566 through 568' Processing helix chain 'G' and resid 596 through 606 Processing helix chain 'G' and resid 616 through 626 Processing helix chain 'G' and resid 628 through 631 Processing helix chain 'G' and resid 642 through 650 Processing helix chain 'G' and resid 668 through 670 No H-bonds generated for 'chain 'G' and resid 668 through 670' Processing helix chain 'G' and resid 676 through 679 No H-bonds generated for 'chain 'G' and resid 676 through 679' Processing helix chain 'G' and resid 682 through 692 Processing helix chain 'H' and resid 3 through 32 Proline residue: H 12 - end of helix removed outlier: 3.849A pdb=" N LEU H 22 " --> pdb=" O ALA H 18 " (cutoff:3.500A) Processing helix chain 'H' and resid 42 through 44 No H-bonds generated for 'chain 'H' and resid 42 through 44' Processing helix chain 'H' and resid 47 through 57 Processing helix chain 'H' and resid 68 through 86 Proline residue: H 75 - end of helix removed outlier: 4.160A pdb=" N TRP H 86 " --> pdb=" O ALA H 82 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 122 removed outlier: 3.560A pdb=" N LEU H 111 " --> pdb=" O ALA H 107 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA H 112 " --> pdb=" O MET H 108 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N VAL H 113 " --> pdb=" O SER H 109 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N TYR H 114 " --> pdb=" O SER H 110 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N SER H 115 " --> pdb=" O LEU H 111 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ILE H 116 " --> pdb=" O ALA H 112 " (cutoff:3.500A) Processing helix chain 'H' and resid 126 through 157 removed outlier: 3.504A pdb=" N VAL H 144 " --> pdb=" O ILE H 140 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N THR H 145 " --> pdb=" O SER H 141 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N MET H 156 " --> pdb=" O SER H 152 " (cutoff:3.500A) Processing helix chain 'H' and resid 162 through 168 removed outlier: 4.007A pdb=" N ILE H 166 " --> pdb=" O LEU H 162 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR H 167 " --> pdb=" O SER H 163 " (cutoff:3.500A) Processing helix chain 'H' and resid 174 through 177 No H-bonds generated for 'chain 'H' and resid 174 through 177' Processing helix chain 'H' and resid 179 through 192 Processing helix chain 'H' and resid 200 through 206 Processing helix chain 'H' and resid 218 through 242 Processing helix chain 'H' and resid 252 through 274 Processing helix chain 'H' and resid 282 through 290 Processing helix chain 'H' and resid 293 through 311 Proline residue: H 308 - end of helix Processing helix chain 'I' and resid 14 through 26 Processing helix chain 'I' and resid 28 through 41 removed outlier: 3.580A pdb=" N MET I 36 " --> pdb=" O ARG I 32 " (cutoff:3.500A) Processing helix chain 'I' and resid 82 through 86 Processing helix chain 'I' and resid 121 through 125 Processing helix chain 'I' and resid 145 through 147 No H-bonds generated for 'chain 'I' and resid 145 through 147' Processing helix chain 'I' and resid 151 through 175 removed outlier: 5.631A pdb=" N ALA I 163 " --> pdb=" O ASP I 159 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N GLU I 164 " --> pdb=" O LYS I 160 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA I 167 " --> pdb=" O ALA I 163 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N LEU I 174 " --> pdb=" O GLN I 170 " (cutoff:3.500A) removed outlier: 5.824A pdb=" N TYR I 175 " --> pdb=" O ALA I 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 5 through 21 Processing helix chain 'J' and resid 26 through 47 removed outlier: 3.608A pdb=" N PHE J 47 " --> pdb=" O ILE J 43 " (cutoff:3.500A) Processing helix chain 'J' and resid 50 through 58 removed outlier: 3.543A pdb=" N PHE J 57 " --> pdb=" O GLY J 53 " (cutoff:3.500A) Processing helix chain 'J' and resid 64 through 75 Processing helix chain 'J' and resid 87 through 110 Processing helix chain 'J' and resid 124 through 127 Processing helix chain 'J' and resid 138 through 147 removed outlier: 4.011A pdb=" N LEU J 146 " --> pdb=" O GLY J 142 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N TYR J 147 " --> pdb=" O ILE J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 151 through 173 Processing helix chain 'K' and resid 3 through 20 removed outlier: 4.060A pdb=" N ASN K 7 " --> pdb=" O MET K 3 " (cutoff:3.500A) Processing helix chain 'K' and resid 26 through 51 Processing helix chain 'K' and resid 55 through 85 removed outlier: 3.660A pdb=" N MET K 58 " --> pdb=" O LEU K 55 " (cutoff:3.500A) Proline residue: K 60 - end of helix removed outlier: 3.583A pdb=" N PHE K 66 " --> pdb=" O LEU K 63 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N TYR K 85 " --> pdb=" O SER K 82 " (cutoff:3.500A) Processing helix chain 'K' and resid 90 through 92 No H-bonds generated for 'chain 'K' and resid 90 through 92' Processing helix chain 'K' and resid 95 through 97 No H-bonds generated for 'chain 'K' and resid 95 through 97' Processing helix chain 'L' and resid 3 through 23 removed outlier: 3.737A pdb=" N LEU L 12 " --> pdb=" O SER L 8 " (cutoff:3.500A) Proline residue: L 18 - end of helix removed outlier: 3.579A pdb=" N MET L 22 " --> pdb=" O PRO L 18 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N SER L 23 " --> pdb=" O ILE L 19 " (cutoff:3.500A) Processing helix chain 'L' and resid 29 through 57 Proline residue: L 33 - end of helix Proline residue: L 50 - end of helix removed outlier: 3.622A pdb=" N SER L 57 " --> pdb=" O PHE L 54 " (cutoff:3.500A) Processing helix chain 'L' and resid 84 through 107 Proline residue: L 91 - end of helix removed outlier: 3.762A pdb=" N TRP L 106 " --> pdb=" O GLU L 102 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 133 Processing helix chain 'L' and resid 137 through 155 removed outlier: 3.555A pdb=" N GLY L 148 " --> pdb=" O TRP L 144 " (cutoff:3.500A) Processing helix chain 'L' and resid 162 through 193 removed outlier: 4.211A pdb=" N GLY L 181 " --> pdb=" O ILE L 177 " (cutoff:3.500A) Processing helix chain 'L' and resid 198 through 204 Processing helix chain 'L' and resid 210 through 223 Processing helix chain 'L' and resid 231 through 238 removed outlier: 4.159A pdb=" N MET L 237 " --> pdb=" O LEU L 233 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N GLU L 238 " --> pdb=" O PRO L 234 " (cutoff:3.500A) Processing helix chain 'L' and resid 241 through 247 Processing helix chain 'L' and resid 252 through 262 removed outlier: 3.790A pdb=" N GLY L 256 " --> pdb=" O VAL L 253 " (cutoff:3.500A) Processing helix chain 'L' and resid 264 through 269 removed outlier: 4.606A pdb=" N ASN L 269 " --> pdb=" O PRO L 265 " (cutoff:3.500A) Processing helix chain 'L' and resid 271 through 294 removed outlier: 4.436A pdb=" N THR L 294 " --> pdb=" O MET L 290 " (cutoff:3.500A) Processing helix chain 'L' and resid 298 through 318 Processing helix chain 'L' and resid 322 through 349 removed outlier: 4.024A pdb=" N PHE L 334 " --> pdb=" O CYS L 330 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N PHE L 335 " --> pdb=" O THR L 331 " (cutoff:3.500A) Processing helix chain 'L' and resid 356 through 358 No H-bonds generated for 'chain 'L' and resid 356 through 358' Processing helix chain 'L' and resid 367 through 380 Processing helix chain 'L' and resid 387 through 400 removed outlier: 3.516A pdb=" N TYR L 390 " --> pdb=" O THR L 387 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LYS L 392 " --> pdb=" O PHE L 389 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ASP L 393 " --> pdb=" O TYR L 390 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLU L 397 " --> pdb=" O LEU L 394 " (cutoff:3.500A) Processing helix chain 'L' and resid 406 through 431 removed outlier: 3.574A pdb=" N ALA L 420 " --> pdb=" O THR L 416 " (cutoff:3.500A) Processing helix chain 'L' and resid 448 through 469 removed outlier: 6.229A pdb=" N GLY L 465 " --> pdb=" O SER L 461 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N TYR L 466 " --> pdb=" O LEU L 462 " (cutoff:3.500A) Processing helix chain 'L' and resid 484 through 487 No H-bonds generated for 'chain 'L' and resid 484 through 487' Processing helix chain 'L' and resid 489 through 509 removed outlier: 3.522A pdb=" N THR L 508 " --> pdb=" O ILE L 504 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N LYS L 509 " --> pdb=" O SER L 505 " (cutoff:3.500A) Processing helix chain 'L' and resid 518 through 524 Processing helix chain 'L' and resid 526 through 547 Proline residue: L 530 - end of helix removed outlier: 3.632A pdb=" N MET L 533 " --> pdb=" O PRO L 530 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N HIS L 534 " --> pdb=" O THR L 531 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU L 536 " --> pdb=" O MET L 533 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N ALA L 537 " --> pdb=" O HIS L 534 " (cutoff:3.500A) Proline residue: L 538 - end of helix removed outlier: 3.516A pdb=" N ASN L 541 " --> pdb=" O PRO L 538 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU L 542 " --> pdb=" O TYR L 539 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER L 543 " --> pdb=" O MET L 540 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN L 546 " --> pdb=" O SER L 543 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LYS L 547 " --> pdb=" O MET L 544 " (cutoff:3.500A) Processing helix chain 'L' and resid 557 through 560 No H-bonds generated for 'chain 'L' and resid 557 through 560' Processing helix chain 'L' and resid 563 through 578 Processing helix chain 'L' and resid 584 through 600 Processing helix chain 'M' and resid 5 through 16 removed outlier: 4.299A pdb=" N MET M 12 " --> pdb=" O THR M 8 " (cutoff:3.500A) Proline residue: M 13 - end of helix Processing helix chain 'M' and resid 20 through 42 removed outlier: 4.086A pdb=" N ILE M 23 " --> pdb=" O ASN M 20 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N TRP M 24 " --> pdb=" O ASN M 21 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL M 25 " --> pdb=" O MET M 22 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN M 26 " --> pdb=" O ILE M 23 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N SER M 27 " --> pdb=" O TRP M 24 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR M 28 " --> pdb=" O VAL M 25 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N HIS M 30 " --> pdb=" O SER M 27 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER M 31 " --> pdb=" O THR M 28 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE M 34 " --> pdb=" O SER M 31 " (cutoff:3.500A) Processing helix chain 'M' and resid 60 through 80 Proline residue: M 64 - end of helix removed outlier: 3.610A pdb=" N LEU M 73 " --> pdb=" O THR M 69 " (cutoff:3.500A) Proline residue: M 74 - end of helix Processing helix chain 'M' and resid 89 through 111 Processing helix chain 'M' and resid 115 through 136 removed outlier: 4.583A pdb=" N LEU M 126 " --> pdb=" O PHE M 122 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N VAL M 127 " --> pdb=" O GLU M 123 " (cutoff:3.500A) Proline residue: M 128 - end of helix Processing helix chain 'M' and resid 140 through 171 removed outlier: 3.566A pdb=" N LEU M 143 " --> pdb=" O THR M 140 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N TYR M 148 " --> pdb=" O ALA M 145 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N PHE M 151 " --> pdb=" O TYR M 148 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N TYR M 152 " --> pdb=" O PHE M 149 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR M 153 " --> pdb=" O LEU M 150 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU M 154 " --> pdb=" O PHE M 151 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA M 155 " --> pdb=" O TYR M 152 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N LEU M 158 " --> pdb=" O ALA M 155 " (cutoff:3.500A) Proline residue: M 159 - end of helix removed outlier: 3.681A pdb=" N VAL M 171 " --> pdb=" O GLN M 168 " (cutoff:3.500A) Processing helix chain 'M' and resid 176 through 182 removed outlier: 3.770A pdb=" N TYR M 181 " --> pdb=" O LEU M 177 " (cutoff:3.500A) Processing helix chain 'M' and resid 190 through 206 removed outlier: 4.755A pdb=" N ALA M 202 " --> pdb=" O ALA M 198 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N PHE M 203 " --> pdb=" O CYS M 199 " (cutoff:3.500A) Processing helix chain 'M' and resid 214 through 222 removed outlier: 3.995A pdb=" N LYS M 218 " --> pdb=" O LEU M 214 " (cutoff:3.500A) Processing helix chain 'M' and resid 225 through 233 Processing helix chain 'M' and resid 235 through 250 removed outlier: 4.333A pdb=" N GLY M 239 " --> pdb=" O LEU M 235 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLY M 240 " --> pdb=" O LEU M 236 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N LEU M 248 " --> pdb=" O LEU M 244 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ILE M 249 " --> pdb=" O ARG M 245 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LEU M 250 " --> pdb=" O ILE M 246 " (cutoff:3.500A) Processing helix chain 'M' and resid 253 through 257 removed outlier: 3.628A pdb=" N MET M 257 " --> pdb=" O THR M 254 " (cutoff:3.500A) Processing helix chain 'M' and resid 259 through 278 removed outlier: 3.936A pdb=" N ILE M 270 " --> pdb=" O LEU M 266 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU M 277 " --> pdb=" O SER M 273 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ARG M 278 " --> pdb=" O SER M 274 " (cutoff:3.500A) Processing helix chain 'M' and resid 282 through 303 removed outlier: 3.640A pdb=" N LEU M 296 " --> pdb=" O SER M 292 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL M 297 " --> pdb=" O HIS M 293 " (cutoff:3.500A) Processing helix chain 'M' and resid 306 through 337 removed outlier: 3.894A pdb=" N ARG M 336 " --> pdb=" O SER M 332 " (cutoff:3.500A) Processing helix chain 'M' and resid 348 through 350 No H-bonds generated for 'chain 'M' and resid 348 through 350' Processing helix chain 'M' and resid 353 through 366 Processing helix chain 'M' and resid 373 through 388 removed outlier: 3.599A pdb=" N SER M 387 " --> pdb=" O MET M 383 " (cutoff:3.500A) Processing helix chain 'M' and resid 390 through 415 removed outlier: 3.507A pdb=" N TYR M 406 " --> pdb=" O THR M 403 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N SER M 407 " --> pdb=" O ALA M 404 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU M 408 " --> pdb=" O LEU M 405 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N MET M 413 " --> pdb=" O MET M 410 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR M 414 " --> pdb=" O LEU M 411 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLN M 415 " --> pdb=" O ILE M 412 " (cutoff:3.500A) Processing helix chain 'M' and resid 431 through 454 Proline residue: M 443 - end of helix removed outlier: 3.970A pdb=" N THR M 448 " --> pdb=" O LEU M 444 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N LEU M 449 " --> pdb=" O LEU M 445 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASN M 450 " --> pdb=" O LEU M 446 " (cutoff:3.500A) Proline residue: M 451 - end of helix removed outlier: 4.991A pdb=" N ILE M 454 " --> pdb=" O ASN M 450 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 22 Processing helix chain 'N' and resid 26 through 44 removed outlier: 3.520A pdb=" N ILE N 41 " --> pdb=" O MET N 37 " (cutoff:3.500A) Proline residue: N 42 - end of helix Processing helix chain 'N' and resid 50 through 81 Processing helix chain 'N' and resid 92 through 106 Processing helix chain 'N' and resid 113 through 120 removed outlier: 4.030A pdb=" N GLU N 117 " --> pdb=" O PHE N 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 124 through 131 Processing helix chain 'N' and resid 133 through 148 removed outlier: 4.111A pdb=" N ALA N 137 " --> pdb=" O GLN N 134 " (cutoff:3.500A) Proline residue: N 138 - end of helix removed outlier: 3.535A pdb=" N TYR N 143 " --> pdb=" O SER N 140 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE N 145 " --> pdb=" O LEU N 142 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N PHE N 146 " --> pdb=" O TYR N 143 " (cutoff:3.500A) Proline residue: N 147 - end of helix Processing helix chain 'N' and resid 151 through 171 removed outlier: 3.796A pdb=" N LEU N 170 " --> pdb=" O GLY N 166 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ASN N 171 " --> pdb=" O TRP N 167 " (cutoff:3.500A) Processing helix chain 'N' and resid 175 through 192 removed outlier: 3.560A pdb=" N TRP N 189 " --> pdb=" O ALA N 185 " (cutoff:3.500A) Processing helix chain 'N' and resid 198 through 222 removed outlier: 3.644A pdb=" N ASN N 222 " --> pdb=" O MET N 218 " (cutoff:3.500A) Processing helix chain 'N' and resid 227 through 235 removed outlier: 3.675A pdb=" N HIS N 232 " --> pdb=" O LEU N 228 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N THR N 233 " --> pdb=" O SER N 229 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N TRP N 234 " --> pdb=" O LEU N 230 " (cutoff:3.500A) removed outlier: 5.490A pdb=" N ASN N 235 " --> pdb=" O SER N 231 " (cutoff:3.500A) Processing helix chain 'N' and resid 238 through 251 Processing helix chain 'N' and resid 258 through 272 Proline residue: N 262 - end of helix removed outlier: 3.505A pdb=" N ILE N 266 " --> pdb=" O LYS N 263 " (cutoff:3.500A) Processing helix chain 'N' and resid 277 through 300 removed outlier: 3.714A pdb=" N LEU N 287 " --> pdb=" O ALA N 283 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N LEU N 288 " --> pdb=" O ILE N 284 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ASN N 289 " --> pdb=" O THR N 285 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU N 296 " --> pdb=" O PHE N 292 " (cutoff:3.500A) Processing helix chain 'N' and resid 309 through 316 removed outlier: 3.570A pdb=" N GLN N 316 " --> pdb=" O MET N 313 " (cutoff:3.500A) Processing helix chain 'N' and resid 326 through 334 Processing helix chain 'N' and resid 337 through 346 Proline residue: N 341 - end of helix Processing helix chain 'O' and resid 5 through 9 Processing helix chain 'O' and resid 14 through 17 No H-bonds generated for 'chain 'O' and resid 14 through 17' Processing helix chain 'O' and resid 35 through 46 Processing helix chain 'O' and resid 58 through 62 removed outlier: 3.647A pdb=" N THR O 62 " --> pdb=" O TYR O 58 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 58 through 62' Processing helix chain 'O' and resid 71 through 74 Processing helix chain 'O' and resid 79 through 84 Processing helix chain 'O' and resid 92 through 118 Processing helix chain 'O' and resid 131 through 140 removed outlier: 3.551A pdb=" N GLU O 136 " --> pdb=" O VAL O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 146 through 162 removed outlier: 4.261A pdb=" N CYS O 161 " --> pdb=" O LYS O 157 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N GLU O 162 " --> pdb=" O VAL O 158 " (cutoff:3.500A) Processing helix chain 'O' and resid 176 through 186 Processing helix chain 'O' and resid 191 through 193 No H-bonds generated for 'chain 'O' and resid 191 through 193' Processing helix chain 'O' and resid 196 through 208 Processing helix chain 'O' and resid 210 through 216 removed outlier: 3.651A pdb=" N GLU O 216 " --> pdb=" O PRO O 212 " (cutoff:3.500A) Processing helix chain 'O' and resid 231 through 239 Processing helix chain 'O' and resid 247 through 249 No H-bonds generated for 'chain 'O' and resid 247 through 249' Processing helix chain 'O' and resid 253 through 263 Processing helix chain 'O' and resid 266 through 269 No H-bonds generated for 'chain 'O' and resid 266 through 269' Processing helix chain 'O' and resid 271 through 274 removed outlier: 3.762A pdb=" N SER O 274 " --> pdb=" O ASN O 271 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 271 through 274' Processing helix chain 'O' and resid 286 through 298 Processing helix chain 'O' and resid 310 through 312 No H-bonds generated for 'chain 'O' and resid 310 through 312' Processing helix chain 'O' and resid 317 through 319 No H-bonds generated for 'chain 'O' and resid 317 through 319' Processing helix chain 'P' and resid 3 through 5 No H-bonds generated for 'chain 'P' and resid 3 through 5' Processing helix chain 'P' and resid 29 through 40 removed outlier: 4.122A pdb=" N TYR P 33 " --> pdb=" O PHE P 29 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 62 removed outlier: 3.517A pdb=" N MET P 57 " --> pdb=" O TYR P 54 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N HIS P 58 " --> pdb=" O ASP P 55 " (cutoff:3.500A) Proline residue: P 61 - end of helix Processing helix chain 'P' and resid 78 through 85 Processing helix chain 'P' and resid 106 through 110 Processing helix chain 'P' and resid 112 through 124 Processing helix chain 'P' and resid 144 through 159 Processing helix chain 'P' and resid 179 through 183 Processing helix chain 'P' and resid 207 through 219 Processing helix chain 'P' and resid 238 through 248 Processing helix chain 'P' and resid 281 through 287 Processing helix chain 'P' and resid 300 through 303 Processing helix chain 'P' and resid 310 through 321 removed outlier: 4.829A pdb=" N ILE P 315 " --> pdb=" O GLU P 311 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N GLU P 316 " --> pdb=" O LEU P 312 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N ARG P 320 " --> pdb=" O GLU P 316 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N HIS P 321 " --> pdb=" O VAL P 317 " (cutoff:3.500A) Processing helix chain 'Q' and resid 27 through 31 removed outlier: 3.979A pdb=" N LYS Q 31 " --> pdb=" O GLU Q 28 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 52 No H-bonds generated for 'chain 'Q' and resid 50 through 52' Processing helix chain 'Q' and resid 89 through 98 Processing helix chain 'Q' and resid 118 through 122 Processing helix chain 'R' and resid 23 through 28 Processing helix chain 'R' and resid 40 through 46 removed outlier: 3.515A pdb=" N ALA R 45 " --> pdb=" O ILE R 41 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 66 No H-bonds generated for 'chain 'R' and resid 64 through 66' Processing helix chain 'S' and resid 27 through 46 removed outlier: 4.866A pdb=" N GLY S 31 " --> pdb=" O GLY S 28 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ARG S 39 " --> pdb=" O ILE S 36 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N TYR S 40 " --> pdb=" O GLU S 37 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N VAL S 41 " --> pdb=" O LYS S 38 " (cutoff:3.500A) Processing helix chain 'S' and resid 69 through 71 No H-bonds generated for 'chain 'S' and resid 69 through 71' Processing helix chain 'S' and resid 83 through 95 Processing helix chain 'T' and resid 8 through 21 Processing helix chain 'T' and resid 44 through 57 Processing helix chain 'T' and resid 64 through 69 removed outlier: 4.530A pdb=" N LYS T 69 " --> pdb=" O ILE T 65 " (cutoff:3.500A) Processing helix chain 'T' and resid 73 through 81 Processing helix chain 'U' and resid 8 through 21 Processing helix chain 'U' and resid 44 through 58 Processing helix chain 'U' and resid 64 through 69 removed outlier: 4.424A pdb=" N LYS U 69 " --> pdb=" O ILE U 65 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 83 Processing helix chain 'V' and resid 19 through 36 removed outlier: 3.970A pdb=" N HIS V 36 " --> pdb=" O ASP V 32 " (cutoff:3.500A) Processing helix chain 'V' and resid 42 through 60 Processing helix chain 'V' and resid 64 through 71 Processing helix chain 'V' and resid 76 through 96 removed outlier: 3.914A pdb=" N GLN V 95 " --> pdb=" O ARG V 91 " (cutoff:3.500A) Processing helix chain 'W' and resid 25 through 49 removed outlier: 3.579A pdb=" N ARG W 31 " --> pdb=" O GLU W 27 " (cutoff:3.500A) Proline residue: W 44 - end of helix Processing helix chain 'W' and resid 56 through 70 removed outlier: 4.318A pdb=" N ASN W 70 " --> pdb=" O MET W 66 " (cutoff:3.500A) Processing helix chain 'W' and resid 76 through 94 Processing helix chain 'W' and resid 100 through 106 removed outlier: 4.495A pdb=" N PHE W 106 " --> pdb=" O HIS W 102 " (cutoff:3.500A) Processing helix chain 'W' and resid 118 through 124 Processing helix chain 'X' and resid 9 through 12 No H-bonds generated for 'chain 'X' and resid 9 through 12' Processing helix chain 'X' and resid 21 through 34 removed outlier: 4.834A pdb=" N HIS X 29 " --> pdb=" O LYS X 25 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N HIS X 30 " --> pdb=" O ALA X 26 " (cutoff:3.500A) Processing helix chain 'X' and resid 36 through 49 Processing helix chain 'X' and resid 52 through 90 removed outlier: 3.516A pdb=" N CYS X 55 " --> pdb=" O PRO X 52 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N LEU X 56 " --> pdb=" O ARG X 53 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N GLU X 57 " --> pdb=" O ARG X 54 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE X 73 " --> pdb=" O PHE X 70 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS X 74 " --> pdb=" O ARG X 71 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ARG X 75 " --> pdb=" O GLN X 72 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N CYS X 77 " --> pdb=" O LYS X 74 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N ALA X 78 " --> pdb=" O ARG X 75 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N GLU X 79 " --> pdb=" O HIS X 76 " (cutoff:3.500A) Proline residue: X 80 - end of helix removed outlier: 3.636A pdb=" N TRP X 85 " --> pdb=" O THR X 82 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR X 86 " --> pdb=" O GLU X 83 " (cutoff:3.500A) Processing helix chain 'X' and resid 96 through 98 No H-bonds generated for 'chain 'X' and resid 96 through 98' Processing helix chain 'X' and resid 100 through 114 Processing helix chain 'Y' and resid 3 through 10 Processing helix chain 'Y' and resid 17 through 42 Processing helix chain 'Y' and resid 48 through 80 Processing helix chain 'Y' and resid 86 through 103 Processing helix chain 'Y' and resid 108 through 130 Processing helix chain 'Z' and resid 32 through 97 Proline residue: Z 73 - end of helix Processing helix chain 'Z' and resid 121 through 124 No H-bonds generated for 'chain 'Z' and resid 121 through 124' Processing helix chain 'Z' and resid 130 through 142 removed outlier: 6.066A pdb=" N PHE Z 140 " --> pdb=" O ALA Z 136 " (cutoff:3.500A) removed outlier: 5.415A pdb=" N ILE Z 141 " --> pdb=" O THR Z 137 " (cutoff:3.500A) Processing helix chain 'a' and resid 2 through 31 Proline residue: a 7 - end of helix removed outlier: 3.534A pdb=" N VAL a 11 " --> pdb=" O GLY a 8 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE a 18 " --> pdb=" O CYS a 15 " (cutoff:3.500A) Proline residue: a 19 - end of helix removed outlier: 3.533A pdb=" N THR a 23 " --> pdb=" O GLY a 20 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA a 24 " --> pdb=" O MET a 21 " (cutoff:3.500A) Processing helix chain 'a' and resid 42 through 55 Processing helix chain 'a' and resid 66 through 68 No H-bonds generated for 'chain 'a' and resid 66 through 68' Processing helix chain 'b' and resid 2 through 14 Processing helix chain 'b' and resid 16 through 34 Proline residue: b 32 - end of helix Processing helix chain 'b' and resid 38 through 46 removed outlier: 3.884A pdb=" N LEU b 42 " --> pdb=" O THR b 38 " (cutoff:3.500A) Processing helix chain 'b' and resid 78 through 81 No H-bonds generated for 'chain 'b' and resid 78 through 81' Processing helix chain 'c' and resid 14 through 46 Processing helix chain 'd' and resid 16 through 20 Processing helix chain 'd' and resid 29 through 48 Processing helix chain 'd' and resid 58 through 96 removed outlier: 3.580A pdb=" N TYR d 74 " --> pdb=" O PHE d 70 " (cutoff:3.500A) Processing helix chain 'd' and resid 98 through 100 No H-bonds generated for 'chain 'd' and resid 98 through 100' Processing helix chain 'e' and resid 5 through 9 Processing helix chain 'e' and resid 15 through 17 No H-bonds generated for 'chain 'e' and resid 15 through 17' Processing helix chain 'e' and resid 25 through 27 No H-bonds generated for 'chain 'e' and resid 25 through 27' Processing helix chain 'e' and resid 33 through 43 Processing helix chain 'e' and resid 48 through 54 removed outlier: 4.174A pdb=" N LYS e 53 " --> pdb=" O ILE e 49 " (cutoff:3.500A) Processing helix chain 'e' and resid 56 through 67 Processing helix chain 'e' and resid 69 through 87 Processing helix chain 'f' and resid 11 through 33 removed outlier: 4.703A pdb=" N VAL f 16 " --> pdb=" O HIS f 13 " (cutoff:3.500A) Proline residue: f 17 - end of helix removed outlier: 3.663A pdb=" N PHE f 22 " --> pdb=" O GLY f 19 " (cutoff:3.500A) Processing helix chain 'g' and resid 37 through 40 No H-bonds generated for 'chain 'g' and resid 37 through 40' Processing helix chain 'g' and resid 51 through 65 Processing helix chain 'g' and resid 71 through 79 Processing helix chain 'g' and resid 83 through 102 removed outlier: 3.735A pdb=" N GLN g 86 " --> pdb=" O TYR g 83 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N GLU g 87 " --> pdb=" O ARG g 84 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS g 98 " --> pdb=" O ARG g 95 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG g 100 " --> pdb=" O VAL g 97 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU g 101 " --> pdb=" O LYS g 98 " (cutoff:3.500A) Processing helix chain 'g' and resid 115 through 117 No H-bonds generated for 'chain 'g' and resid 115 through 117' Processing helix chain 'h' and resid 16 through 46 removed outlier: 4.080A pdb=" N THR h 32 " --> pdb=" O TYR h 28 " (cutoff:3.500A) Proline residue: h 35 - end of helix Processing helix chain 'h' and resid 63 through 66 removed outlier: 3.600A pdb=" N TYR h 66 " --> pdb=" O HIS h 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 63 through 66' Processing helix chain 'h' and resid 70 through 79 Processing helix chain 'h' and resid 83 through 117 Processing helix chain 'h' and resid 130 through 132 No H-bonds generated for 'chain 'h' and resid 130 through 132' Processing helix chain 'i' and resid 5 through 25 Processing helix chain 'i' and resid 60 through 73 Processing helix chain 'i' and resid 75 through 87 Processing helix chain 'j' and resid 19 through 42 Processing helix chain 'j' and resid 44 through 48 Processing helix chain 'j' and resid 56 through 58 No H-bonds generated for 'chain 'j' and resid 56 through 58' Processing helix chain 'k' and resid 18 through 20 No H-bonds generated for 'chain 'k' and resid 18 through 20' Processing helix chain 'k' and resid 27 through 38 removed outlier: 3.845A pdb=" N ARG k 38 " --> pdb=" O LYS k 34 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 52 removed outlier: 4.798A pdb=" N TRP k 50 " --> pdb=" O ARG k 46 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N ARG k 51 " --> pdb=" O ASN k 47 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N TYR k 52 " --> pdb=" O GLU k 48 " (cutoff:3.500A) Processing helix chain 'k' and resid 54 through 56 No H-bonds generated for 'chain 'k' and resid 54 through 56' Processing helix chain 'k' and resid 62 through 66 Processing helix chain 'k' and resid 70 through 89 Processing helix chain 'l' and resid 6 through 8 No H-bonds generated for 'chain 'l' and resid 6 through 8' Processing helix chain 'l' and resid 17 through 26 Processing helix chain 'l' and resid 55 through 57 No H-bonds generated for 'chain 'l' and resid 55 through 57' Processing helix chain 'l' and resid 81 through 84 No H-bonds generated for 'chain 'l' and resid 81 through 84' Processing helix chain 'l' and resid 98 through 121 Processing helix chain 'l' and resid 134 through 138 Processing helix chain 'm' and resid 15 through 17 No H-bonds generated for 'chain 'm' and resid 15 through 17' Processing helix chain 'm' and resid 19 through 22 No H-bonds generated for 'chain 'm' and resid 19 through 22' Processing helix chain 'm' and resid 26 through 50 removed outlier: 3.739A pdb=" N GLN m 49 " --> pdb=" O GLU m 45 " (cutoff:3.500A) Processing helix chain 'm' and resid 62 through 70 Processing helix chain 'm' and resid 74 through 78 removed outlier: 3.814A pdb=" N ASN m 78 " --> pdb=" O ASN m 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 74 through 78' Processing helix chain 'm' and resid 83 through 91 Processing helix chain 'm' and resid 95 through 117 Processing helix chain 'n' and resid 11 through 30 Processing helix chain 'n' and resid 33 through 49 Processing helix chain 'n' and resid 56 through 73 Processing helix chain 'n' and resid 94 through 96 No H-bonds generated for 'chain 'n' and resid 94 through 96' Processing helix chain 'n' and resid 100 through 105 Processing helix chain 'n' and resid 108 through 142 removed outlier: 3.632A pdb=" N MET n 113 " --> pdb=" O SER n 109 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N TYR n 114 " --> pdb=" O GLU n 110 " (cutoff:3.500A) Proline residue: n 115 - end of helix removed outlier: 4.731A pdb=" N GLU n 133 " --> pdb=" O ARG n 129 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N ARG n 134 " --> pdb=" O GLU n 130 " (cutoff:3.500A) Processing helix chain 'n' and resid 167 through 170 No H-bonds generated for 'chain 'n' and resid 167 through 170' Processing helix chain 'o' and resid 2 through 8 Processing helix chain 'o' and resid 12 through 14 No H-bonds generated for 'chain 'o' and resid 12 through 14' Processing helix chain 'o' and resid 42 through 48 Processing helix chain 'o' and resid 52 through 54 No H-bonds generated for 'chain 'o' and resid 52 through 54' Processing helix chain 'o' and resid 59 through 72 Processing helix chain 'o' and resid 80 through 119 Processing helix chain 'p' and resid 28 through 39 Processing helix chain 'p' and resid 41 through 57 Processing helix chain 'p' and resid 73 through 75 No H-bonds generated for 'chain 'p' and resid 73 through 75' Processing helix chain 'p' and resid 81 through 123 removed outlier: 3.560A pdb=" N GLU p 86 " --> pdb=" O LEU p 82 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLY p 117 " --> pdb=" O GLN p 113 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N GLU p 118 " --> pdb=" O GLN p 114 " (cutoff:3.500A) removed outlier: 7.180A pdb=" N SER p 119 " --> pdb=" O ARG p 115 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N HIS p 120 " --> pdb=" O GLU p 116 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N ARG p 121 " --> pdb=" O GLY p 117 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N GLN p 122 " --> pdb=" O GLU p 118 " (cutoff:3.500A) Processing helix chain 'p' and resid 125 through 142 Processing helix chain 'p' and resid 151 through 170 Processing helix chain 'q' and resid 2 through 16 removed outlier: 3.681A pdb=" N VAL q 14 " --> pdb=" O GLY q 10 " (cutoff:3.500A) Processing helix chain 'q' and resid 19 through 30 Processing helix chain 'q' and resid 79 through 81 No H-bonds generated for 'chain 'q' and resid 79 through 81' Processing helix chain 'q' and resid 84 through 90 removed outlier: 4.394A pdb=" N TRP q 89 " --> pdb=" O GLU q 85 " (cutoff:3.500A) Processing helix chain 'r' and resid 5 through 15 Processing helix chain 'r' and resid 19 through 22 Processing helix chain 'r' and resid 53 through 55 No H-bonds generated for 'chain 'r' and resid 53 through 55' Processing helix chain 'r' and resid 58 through 61 No H-bonds generated for 'chain 'r' and resid 58 through 61' Processing helix chain 's' and resid 42 through 45 Processing helix chain 's' and resid 50 through 61 removed outlier: 4.731A pdb=" N LYS s 60 " --> pdb=" O LEU s 56 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N PHE s 61 " --> pdb=" O ASP s 57 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'B' and resid 47 through 51 removed outlier: 6.265A pdb=" N VAL B 85 " --> pdb=" O MET B 48 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N PHE B 50 " --> pdb=" O VAL B 85 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ILE B 87 " --> pdb=" O PHE B 50 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N TYR B 112 " --> pdb=" O MET B 86 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N VAL B 88 " --> pdb=" O TYR B 112 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N VAL B 114 " --> pdb=" O VAL B 88 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N ILE B 144 " --> pdb=" O SER B 115 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'C' and resid 74 through 82 removed outlier: 6.703A pdb=" N ASN C 95 " --> pdb=" O ALA C 76 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N LEU C 78 " --> pdb=" O VAL C 93 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N VAL C 93 " --> pdb=" O LEU C 78 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ALA C 80 " --> pdb=" O GLU C 91 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N GLU C 91 " --> pdb=" O ALA C 80 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N LEU C 48 " --> pdb=" O ARG C 106 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N LYS C 108 " --> pdb=" O LEU C 48 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ILE C 50 " --> pdb=" O LYS C 108 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N TYR C 110 " --> pdb=" O ILE C 50 " (cutoff:3.500A) removed outlier: 8.694A pdb=" N ILE C 52 " --> pdb=" O TYR C 110 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'C' and resid 172 through 177 Processing sheet with id= D, first strand: chain 'D' and resid 47 through 49 removed outlier: 6.364A pdb=" N SER D 69 " --> pdb=" O VAL D 73 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N VAL D 73 " --> pdb=" O SER D 69 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'D' and resid 361 through 369 Processing sheet with id= F, first strand: chain 'E' and resid 137 through 142 removed outlier: 6.427A pdb=" N TYR E 98 " --> pdb=" O THR E 138 " (cutoff:3.500A) removed outlier: 7.809A pdb=" N ILE E 140 " --> pdb=" O TYR E 98 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE E 100 " --> pdb=" O ILE E 140 " (cutoff:3.500A) removed outlier: 7.052A pdb=" N VAL E 142 " --> pdb=" O ILE E 100 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N VAL E 102 " --> pdb=" O VAL E 142 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'F' and resid 220 through 224 removed outlier: 6.895A pdb=" N TYR F 92 " --> pdb=" O THR F 221 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N ALA F 223 " --> pdb=" O TYR F 92 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N VAL F 94 " --> pdb=" O ALA F 223 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N ALA F 133 " --> pdb=" O LEU F 93 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N VAL F 95 " --> pdb=" O ALA F 133 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N TYR F 135 " --> pdb=" O VAL F 95 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N ALA F 97 " --> pdb=" O TYR F 135 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N TYR F 137 " --> pdb=" O ALA F 97 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N ASP F 174 " --> pdb=" O ALA F 134 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N ILE F 136 " --> pdb=" O ASP F 174 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N PHE F 176 " --> pdb=" O ILE F 136 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N ILE F 138 " --> pdb=" O PHE F 176 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N VAL F 178 " --> pdb=" O ILE F 138 " (cutoff:3.500A) No H-bonds generated for sheet with id= G Processing sheet with id= H, first strand: chain 'F' and resid 266 through 271 Processing sheet with id= I, first strand: chain 'G' and resid 9 through 13 Processing sheet with id= J, first strand: chain 'G' and resid 146 through 148 Processing sheet with id= K, first strand: chain 'G' and resid 173 through 175 Processing sheet with id= L, first strand: chain 'G' and resid 223 through 228 removed outlier: 6.349A pdb=" N ARG G 243 " --> pdb=" O VAL G 247 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N VAL G 247 " --> pdb=" O ARG G 243 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'G' and resid 283 through 285 Processing sheet with id= N, first strand: chain 'G' and resid 342 through 345 removed outlier: 4.734A pdb=" N THR G 342 " --> pdb=" O VAL G 315 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N MET G 521 " --> pdb=" O ALA G 316 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ILE G 318 " --> pdb=" O MET G 521 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N PHE G 523 " --> pdb=" O ILE G 318 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N PHE G 542 " --> pdb=" O LEU G 522 " (cutoff:3.500A) removed outlier: 7.307A pdb=" N LEU G 524 " --> pdb=" O PHE G 542 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VAL G 544 " --> pdb=" O LEU G 524 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N VAL G 559 " --> pdb=" O TYR G 545 " (cutoff:3.500A) removed outlier: 7.816A pdb=" N GLY G 547 " --> pdb=" O VAL G 559 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N LEU G 561 " --> pdb=" O GLY G 547 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'G' and resid 490 through 493 removed outlier: 8.001A pdb=" N ASN G 491 " --> pdb=" O PRO G 449 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N VAL G 451 " --> pdb=" O ASN G 491 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N LEU G 493 " --> pdb=" O VAL G 451 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N LEU G 453 " --> pdb=" O LEU G 493 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N VAL G 376 " --> pdb=" O MET G 450 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N ILE G 452 " --> pdb=" O VAL G 376 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N LEU G 378 " --> pdb=" O ILE G 452 " (cutoff:3.500A) removed outlier: 7.526A pdb=" N GLY G 454 " --> pdb=" O LEU G 378 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL G 380 " --> pdb=" O GLY G 454 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N LYS G 405 " --> pdb=" O VAL G 377 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N LEU G 379 " --> pdb=" O LYS G 405 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA G 407 " --> pdb=" O LEU G 379 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N ASP G 420 " --> pdb=" O LEU G 408 " (cutoff:3.500A) No H-bonds generated for sheet with id= O Processing sheet with id= P, first strand: chain 'G' and resid 572 through 574 Processing sheet with id= Q, first strand: chain 'I' and resid 65 through 67 Processing sheet with id= R, first strand: chain 'I' and resid 92 through 98 removed outlier: 5.968A pdb=" N GLU I 97 " --> pdb=" O THR I 106 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N THR I 106 " --> pdb=" O GLU I 97 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'J' and resid 112 through 115 Processing sheet with id= T, first strand: chain 'L' and resid 69 through 71 Processing sheet with id= U, first strand: chain 'L' and resid 61 through 67 removed outlier: 6.879A pdb=" N LEU L 78 " --> pdb=" O ASN L 65 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'O' and resid 219 through 224 removed outlier: 6.132A pdb=" N VAL O 122 " --> pdb=" O ILE O 25 " (cutoff:3.500A) removed outlier: 7.793A pdb=" N VAL O 27 " --> pdb=" O VAL O 122 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N LEU O 124 " --> pdb=" O VAL O 27 " (cutoff:3.500A) removed outlier: 8.651A pdb=" N GLY O 29 " --> pdb=" O LEU O 124 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N LYS O 49 " --> pdb=" O VAL O 123 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N GLU O 125 " --> pdb=" O LYS O 49 " (cutoff:3.500A) removed outlier: 8.329A pdb=" N PHE O 51 " --> pdb=" O GLU O 125 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'P' and resid 227 through 230 removed outlier: 6.574A pdb=" N ILE P 165 " --> pdb=" O PHE P 228 " (cutoff:3.500A) removed outlier: 7.612A pdb=" N PHE P 230 " --> pdb=" O ILE P 165 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N LYS P 167 " --> pdb=" O PHE P 230 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE P 132 " --> pdb=" O ASN P 93 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N GLN P 44 " --> pdb=" O ALA P 21 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N VAL P 23 " --> pdb=" O GLN P 44 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N ILE P 46 " --> pdb=" O VAL P 23 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'Q' and resid 102 through 105 Processing sheet with id= Y, first strand: chain 'Q' and resid 64 through 66 Processing sheet with id= Z, first strand: chain 'R' and resid 50 through 52 Processing sheet with id= AA, first strand: chain 'R' and resid 56 through 59 Processing sheet with id= AB, first strand: chain 'S' and resid 51 through 56 removed outlier: 6.679A pdb=" N ARG S 67 " --> pdb=" O ARG S 16 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N ILE S 18 " --> pdb=" O TRP S 65 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N TRP S 65 " --> pdb=" O ILE S 18 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N ILE S 20 " --> pdb=" O LYS S 63 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N LYS S 63 " --> pdb=" O ILE S 20 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'q' and resid 60 through 63 removed outlier: 6.418A pdb=" N GLU q 50 " --> pdb=" O LEU q 38 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N LEU q 38 " --> pdb=" O GLU q 50 " (cutoff:3.500A) 2905 hydrogen bonds defined for protein. 7749 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 24.33 Time building geometry restraints manager: 25.69 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.40: 27485 1.40 - 1.63: 40007 1.63 - 1.85: 826 1.85 - 2.08: 0 2.08 - 2.30: 82 Bond restraints: 68400 Sorted by residual: bond pdb=" C5 GTP O 401 " pdb=" N7 GTP O 401 " ideal model delta sigma weight residual 1.350 1.522 -0.172 2.00e-02 2.50e+03 7.36e+01 bond pdb=" C6 GTP O 401 " pdb=" O6 GTP O 401 " ideal model delta sigma weight residual 1.230 1.394 -0.164 2.00e-02 2.50e+03 6.75e+01 bond pdb=" C SAC i 1 " pdb=" O SAC i 1 " ideal model delta sigma weight residual 1.231 1.360 -0.129 2.00e-02 2.50e+03 4.18e+01 bond pdb=" CB7 CDL q 202 " pdb=" OB8 CDL q 202 " ideal model delta sigma weight residual 1.334 1.402 -0.068 1.10e-02 8.26e+03 3.78e+01 bond pdb=" CB7 CDL J 401 " pdb=" OB8 CDL J 401 " ideal model delta sigma weight residual 1.334 1.401 -0.067 1.10e-02 8.26e+03 3.76e+01 ... (remaining 68395 not shown) Histogram of bond angle deviations from ideal: 72.63 - 84.94: 76 84.94 - 97.25: 2 97.25 - 109.55: 7593 109.55 - 121.86: 72030 121.86 - 134.17: 12831 Bond angle restraints: 92532 Sorted by residual: angle pdb=" O SAC i 1 " pdb=" C SAC i 1 " pdb=" N GLY i 2 " ideal model delta sigma weight residual 123.00 95.99 27.01 1.60e+00 3.91e-01 2.85e+02 angle pdb=" C51 CDL h1001 " pdb=" CB5 CDL h1001 " pdb=" OB6 CDL h1001 " ideal model delta sigma weight residual 111.33 121.00 -9.67 1.32e+00 5.72e-01 5.35e+01 angle pdb=" C51 CDL X1701 " pdb=" CB5 CDL X1701 " pdb=" OB6 CDL X1701 " ideal model delta sigma weight residual 111.33 120.73 -9.40 1.32e+00 5.72e-01 5.06e+01 angle pdb=" C51 CDL d1202 " pdb=" CB5 CDL d1202 " pdb=" OB6 CDL d1202 " ideal model delta sigma weight residual 111.33 120.38 -9.05 1.32e+00 5.72e-01 4.69e+01 angle pdb=" C11 CDL q 202 " pdb=" CA5 CDL q 202 " pdb=" OA6 CDL q 202 " ideal model delta sigma weight residual 111.33 120.28 -8.95 1.32e+00 5.72e-01 4.58e+01 ... (remaining 92527 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.78: 40055 35.78 - 71.56: 1508 71.56 - 107.34: 217 107.34 - 143.12: 45 143.12 - 178.90: 5 Dihedral angle restraints: 41830 sinusoidal: 18258 harmonic: 23572 Sorted by residual: dihedral pdb=" C10 FMN F 501 " pdb=" C1' FMN F 501 " pdb=" N10 FMN F 501 " pdb=" C2' FMN F 501 " ideal model delta sinusoidal sigma weight residual 257.59 85.32 172.28 1 2.00e+01 2.50e-03 4.78e+01 dihedral pdb=" O5' GTP O 401 " pdb=" O3A GTP O 401 " pdb=" PA GTP O 401 " pdb=" PB GTP O 401 " ideal model delta sinusoidal sigma weight residual 274.12 123.97 150.15 1 2.00e+01 2.50e-03 4.48e+01 dihedral pdb=" O3A GTP O 401 " pdb=" O3B GTP O 401 " pdb=" PB GTP O 401 " pdb=" PG GTP O 401 " ideal model delta sinusoidal sigma weight residual -56.21 92.84 -149.05 1 2.00e+01 2.50e-03 4.46e+01 ... (remaining 41827 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 4.277: 10112 4.277 - 8.553: 0 8.553 - 12.830: 0 12.830 - 17.107: 0 17.107 - 21.383: 16 Chirality restraints: 10128 Sorted by residual: chirality pdb="FE2 SF4 G 801 " pdb=" S1 SF4 G 801 " pdb=" S3 SF4 G 801 " pdb=" S4 SF4 G 801 " both_signs ideal model delta sigma weight residual False 10.55 -10.83 21.38 2.00e-01 2.50e+01 1.14e+04 chirality pdb="FE1 SF4 I 202 " pdb=" S2 SF4 I 202 " pdb=" S3 SF4 I 202 " pdb=" S4 SF4 I 202 " both_signs ideal model delta sigma weight residual False -10.55 10.82 -21.38 2.00e-01 2.50e+01 1.14e+04 chirality pdb="FE4 SF4 I 202 " pdb=" S1 SF4 I 202 " pdb=" S2 SF4 I 202 " pdb=" S3 SF4 I 202 " both_signs ideal model delta sigma weight residual False 10.55 -10.80 21.35 2.00e-01 2.50e+01 1.14e+04 ... (remaining 10125 not shown) Planarity restraints: 11514 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C08 I49 H 602 " 0.138 2.00e-02 2.50e+03 5.60e-01 6.27e+03 pdb=" C14 I49 H 602 " 0.079 2.00e-02 2.50e+03 pdb=" C15 I49 H 602 " -0.050 2.00e-02 2.50e+03 pdb=" N01 I49 H 602 " 0.319 2.00e-02 2.50e+03 pdb=" N02 I49 H 602 " 0.285 2.00e-02 2.50e+03 pdb=" N03 I49 H 602 " -0.342 2.00e-02 2.50e+03 pdb=" N04 I49 H 602 " -1.236 2.00e-02 2.50e+03 pdb=" N05 I49 H 602 " 0.807 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C08 I49 N 904 " 0.480 2.00e-02 2.50e+03 5.50e-01 6.04e+03 pdb=" C14 I49 N 904 " -0.262 2.00e-02 2.50e+03 pdb=" C15 I49 N 904 " -0.026 2.00e-02 2.50e+03 pdb=" N01 I49 N 904 " -0.013 2.00e-02 2.50e+03 pdb=" N02 I49 N 904 " -0.725 2.00e-02 2.50e+03 pdb=" N03 I49 N 904 " -0.144 2.00e-02 2.50e+03 pdb=" N04 I49 N 904 " -0.471 2.00e-02 2.50e+03 pdb=" N05 I49 N 904 " 1.161 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SAC i 1 " 0.126 2.00e-02 2.50e+03 2.12e-01 4.48e+02 pdb=" C SAC i 1 " -0.367 2.00e-02 2.50e+03 pdb=" O SAC i 1 " 0.115 2.00e-02 2.50e+03 pdb=" N GLY i 2 " 0.125 2.00e-02 2.50e+03 ... (remaining 11511 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.56: 808 2.56 - 3.21: 66891 3.21 - 3.85: 150207 3.85 - 4.50: 214241 4.50 - 5.14: 321692 Nonbonded interactions: 753839 Sorted by model distance: nonbonded pdb=" OG SER I 11 " pdb=" OD1 ASP I 13 " model vdw 1.921 2.440 nonbonded pdb=" O SER m 72 " pdb=" O HOH m 201 " model vdw 1.928 2.440 nonbonded pdb=" OE1 GLU W 111 " pdb=" O HOH W 201 " model vdw 1.969 2.440 nonbonded pdb=" OE1 GLU g 101 " pdb=" O HOH g 201 " model vdw 1.973 2.440 nonbonded pdb=" OD1 ASP D 279 " pdb=" O HOH D 501 " model vdw 1.976 2.440 ... (remaining 753834 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'T' selection = (chain 'U' and (resid 7 through 82 or resid 101)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 13.100 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: 0.040 Extract box with map and model: 57.630 Check model and map are aligned: 0.740 Set scattering table: 0.490 Process input model: 167.500 Find NCS groups from input model: 2.090 Set up NCS constraints: 0.270 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:9.970 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 251.850 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8791 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.172 68400 Z= 0.477 Angle : 0.811 27.011 92532 Z= 0.377 Chirality : 0.848 21.383 10128 Planarity : 0.008 0.560 11514 Dihedral : 18.757 178.903 26607 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 2.60 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.10 % Favored : 97.88 % Rotamer: Outliers : 1.15 % Allowed : 10.82 % Favored : 88.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.85 (0.09), residues: 7966 helix: 0.91 (0.08), residues: 4318 sheet: 0.05 (0.25), residues: 385 loop : 0.34 (0.11), residues: 3263 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP N 84 HIS 0.009 0.001 HIS C 160 PHE 0.025 0.002 PHE N 292 TYR 0.019 0.002 TYR B 67 ARG 0.017 0.000 ARG q 21 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1070 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 989 time to evaluate : 6.053 Fit side-chains REVERT: G 512 GLU cc_start: 0.7232 (mp0) cc_final: 0.7004 (mp0) REVERT: J 109 LYS cc_start: 0.7978 (ttpt) cc_final: 0.7597 (tttp) REVERT: c 30 TYR cc_start: 0.8504 (t80) cc_final: 0.8157 (t80) REVERT: g 27 GLN cc_start: 0.8509 (mm-40) cc_final: 0.8308 (mm-40) REVERT: k 72 TRP cc_start: 0.8409 (m100) cc_final: 0.8088 (m100) REVERT: k 90 GLN cc_start: 0.6214 (mm110) cc_final: 0.5947 (pp30) REVERT: l 151 GLU cc_start: 0.6965 (tm-30) cc_final: 0.6525 (tm-30) REVERT: q 3 LEU cc_start: 0.8021 (tp) cc_final: 0.7719 (tm) REVERT: r 5 ARG cc_start: 0.7419 (mtm-85) cc_final: 0.6698 (tmt170) outliers start: 81 outliers final: 68 residues processed: 1059 average time/residue: 1.8242 time to fit residues: 2422.0342 Evaluate side-chains 1020 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 952 time to evaluate : 6.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 28 ASN Chi-restraints excluded: chain A residue 57 LEU Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain C residue 79 THR Chi-restraints excluded: chain D residue 69 SER Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 341 SER Chi-restraints excluded: chain F residue 288 THR Chi-restraints excluded: chain G residue 17 SER Chi-restraints excluded: chain H residue 66 SER Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 163 SER Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 171 ILE Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 129 LEU Chi-restraints excluded: chain L residue 149 ILE Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain L residue 250 SER Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 423 SER Chi-restraints excluded: chain L residue 458 LEU Chi-restraints excluded: chain L residue 469 SER Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 191 SER Chi-restraints excluded: chain M residue 273 SER Chi-restraints excluded: chain M residue 337 ILE Chi-restraints excluded: chain M residue 393 ILE Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 60 ASP Chi-restraints excluded: chain O residue 180 GLN Chi-restraints excluded: chain O residue 289 SER Chi-restraints excluded: chain P residue 142 SER Chi-restraints excluded: chain Q residue 115 SER Chi-restraints excluded: chain S residue 74 LYS Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 13 ASP Chi-restraints excluded: chain T residue 35 HIS Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain W residue 99 GLN Chi-restraints excluded: chain X residue 17 VAL Chi-restraints excluded: chain X residue 22 SER Chi-restraints excluded: chain X residue 63 ASN Chi-restraints excluded: chain X residue 77 CYS Chi-restraints excluded: chain X residue 98 ARG Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 26 SER Chi-restraints excluded: chain a residue 68 ASN Chi-restraints excluded: chain b residue 4 VAL Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain g residue 112 CYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 69 LYS Chi-restraints excluded: chain o residue 120 ASP Chi-restraints excluded: chain p residue 3 SER Chi-restraints excluded: chain p residue 68 ARG Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain r residue 66 SER Chi-restraints excluded: chain r residue 68 VAL Chi-restraints excluded: chain s residue 59 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 666 optimal weight: 0.8980 chunk 598 optimal weight: 0.7980 chunk 331 optimal weight: 4.9990 chunk 204 optimal weight: 4.9990 chunk 403 optimal weight: 1.9990 chunk 319 optimal weight: 4.9990 chunk 618 optimal weight: 2.9990 chunk 239 optimal weight: 0.7980 chunk 376 optimal weight: 1.9990 chunk 460 optimal weight: 7.9990 chunk 716 optimal weight: 3.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 ASN B 162 GLN G 308 GLN G 444 GLN G 535 GLN H 5 ASN K 97 GLN L 603 ASN N 268 GLN P 87 HIS P 296 HIS S 75 ASN W 51 GLN c 34 GLN e 69 GLN g 119 GLN ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN n 140 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8699 moved from start: 0.0816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.275 68400 Z= 0.460 Angle : 1.316 50.605 92532 Z= 0.843 Chirality : 0.257 6.476 10128 Planarity : 0.004 0.053 11514 Dihedral : 14.657 172.239 10740 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 2.93 Ramachandran Plot: Outliers : 0.03 % Allowed : 1.44 % Favored : 98.53 % Rotamer: Outliers : 1.72 % Allowed : 10.64 % Favored : 87.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: 1.43 (0.09), residues: 7966 helix: 1.54 (0.08), residues: 4313 sheet: 0.20 (0.26), residues: 370 loop : 0.39 (0.11), residues: 3283 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP N 84 HIS 0.009 0.001 HIS G 101 PHE 0.028 0.001 PHE M 122 TYR 0.021 0.001 TYR O 94 ARG 0.007 0.000 ARG r 17 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1113 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 121 poor density : 992 time to evaluate : 6.155 Fit side-chains REVERT: A 16 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8140 (mp) REVERT: A 68 GLU cc_start: 0.7780 (mt-10) cc_final: 0.7464 (mp0) REVERT: B 82 GLN cc_start: 0.8450 (OUTLIER) cc_final: 0.8024 (mt0) REVERT: E 180 LYS cc_start: 0.8100 (OUTLIER) cc_final: 0.7725 (mtpm) REVERT: G 188 GLU cc_start: 0.7818 (OUTLIER) cc_final: 0.7446 (mm-30) REVERT: J 55 MET cc_start: 0.8772 (mmp) cc_final: 0.8489 (mmt) REVERT: J 109 LYS cc_start: 0.7922 (OUTLIER) cc_final: 0.7617 (tttp) REVERT: X 15 GLN cc_start: 0.7507 (OUTLIER) cc_final: 0.6336 (tm-30) REVERT: Y 49 LEU cc_start: 0.8261 (OUTLIER) cc_final: 0.8005 (mm) REVERT: Y 114 CYS cc_start: 0.6834 (OUTLIER) cc_final: 0.6344 (t) REVERT: b 46 ARG cc_start: 0.7665 (mtm110) cc_final: 0.7321 (ttp80) REVERT: c 30 TYR cc_start: 0.8567 (t80) cc_final: 0.8311 (t80) REVERT: e 17 MET cc_start: 0.8895 (OUTLIER) cc_final: 0.8587 (ttm) REVERT: i 23 LYS cc_start: 0.9006 (OUTLIER) cc_final: 0.8769 (tptp) REVERT: k 72 TRP cc_start: 0.8326 (m100) cc_final: 0.8018 (m100) REVERT: l 151 GLU cc_start: 0.7027 (tm-30) cc_final: 0.6580 (tm-30) REVERT: m 84 LYS cc_start: 0.6841 (tppt) cc_final: 0.6154 (tppt) REVERT: m 85 THR cc_start: 0.8196 (p) cc_final: 0.7881 (t) REVERT: n 8 TYR cc_start: 0.5584 (OUTLIER) cc_final: 0.5024 (p90) REVERT: o 30 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8172 (m-80) REVERT: o 37 GLU cc_start: 0.7408 (OUTLIER) cc_final: 0.6927 (tm-30) REVERT: o 115 GLU cc_start: 0.7674 (OUTLIER) cc_final: 0.7473 (mt-10) REVERT: r 5 ARG cc_start: 0.7479 (mtm-85) cc_final: 0.6669 (tmt170) REVERT: s 71 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7370 (tt0) outliers start: 121 outliers final: 44 residues processed: 1072 average time/residue: 1.7976 time to fit residues: 2426.1402 Evaluate side-chains 1023 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 964 time to evaluate : 6.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain E residue 180 LYS Chi-restraints excluded: chain F residue 231 SER Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 659 ASP Chi-restraints excluded: chain H residue 10 ILE Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain H residue 222 LEU Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 149 ILE Chi-restraints excluded: chain L residue 250 SER Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 502 LEU Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 188 ASN Chi-restraints excluded: chain M residue 191 SER Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain O residue 180 GLN Chi-restraints excluded: chain O residue 289 SER Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 13 ASP Chi-restraints excluded: chain X residue 15 GLN Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 114 CYS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 130 SER Chi-restraints excluded: chain Z residue 132 GLU Chi-restraints excluded: chain a residue 68 ASN Chi-restraints excluded: chain b residue 4 VAL Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain d residue 106 LYS Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain g residue 107 ILE Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 87 LEU Chi-restraints excluded: chain n residue 8 TYR Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain o residue 37 GLU Chi-restraints excluded: chain o residue 115 GLU Chi-restraints excluded: chain p residue 3 SER Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain r residue 68 VAL Chi-restraints excluded: chain s residue 71 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 398 optimal weight: 7.9990 chunk 222 optimal weight: 9.9990 chunk 596 optimal weight: 4.9990 chunk 487 optimal weight: 7.9990 chunk 197 optimal weight: 10.0000 chunk 717 optimal weight: 3.9990 chunk 775 optimal weight: 2.9990 chunk 639 optimal weight: 0.4980 chunk 711 optimal weight: 5.9990 chunk 244 optimal weight: 4.9990 chunk 575 optimal weight: 5.9990 overall best weight: 3.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 ASN B 162 GLN G 444 GLN G 535 GLN L 603 ASN O 2 GLN P 296 HIS W 51 GLN c 34 GLN e 69 GLN g 119 GLN ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8725 moved from start: 0.0802 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.243 68400 Z= 0.525 Angle : 1.339 50.464 92532 Z= 0.852 Chirality : 0.263 6.721 10128 Planarity : 0.005 0.059 11514 Dihedral : 13.096 172.576 10673 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 3.48 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.82 % Favored : 98.17 % Rotamer: Outliers : 2.06 % Allowed : 10.73 % Favored : 87.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.00 % 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: 1.33 (0.09), residues: 7966 helix: 1.45 (0.08), residues: 4322 sheet: 0.15 (0.26), residues: 371 loop : 0.34 (0.11), residues: 3273 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP N 84 HIS 0.010 0.001 HIS C 160 PHE 0.031 0.002 PHE N 292 TYR 0.024 0.002 TYR O 94 ARG 0.007 0.000 ARG r 17 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1110 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 965 time to evaluate : 6.489 Fit side-chains REVERT: A 16 LEU cc_start: 0.8445 (OUTLIER) cc_final: 0.8124 (mp) REVERT: B 82 GLN cc_start: 0.8480 (OUTLIER) cc_final: 0.8014 (mt0) REVERT: E 180 LYS cc_start: 0.8144 (OUTLIER) cc_final: 0.7757 (mtpm) REVERT: F 34 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.8187 (tttp) REVERT: G 188 GLU cc_start: 0.7833 (OUTLIER) cc_final: 0.7466 (mm-30) REVERT: J 55 MET cc_start: 0.8761 (mmp) cc_final: 0.8482 (mmt) REVERT: J 97 LEU cc_start: 0.8486 (OUTLIER) cc_final: 0.8244 (tp) REVERT: J 109 LYS cc_start: 0.7935 (OUTLIER) cc_final: 0.7640 (tttp) REVERT: L 581 LYS cc_start: 0.8552 (OUTLIER) cc_final: 0.8168 (mmtp) REVERT: O 182 ARG cc_start: 0.8879 (OUTLIER) cc_final: 0.7441 (mtp180) REVERT: O 206 TYR cc_start: 0.9026 (OUTLIER) cc_final: 0.7978 (m-80) REVERT: X 15 GLN cc_start: 0.7538 (OUTLIER) cc_final: 0.6362 (tm-30) REVERT: Y 49 LEU cc_start: 0.8271 (OUTLIER) cc_final: 0.8004 (mm) REVERT: Y 89 TYR cc_start: 0.7823 (m-10) cc_final: 0.7619 (m-10) REVERT: Y 114 CYS cc_start: 0.6868 (OUTLIER) cc_final: 0.6366 (t) REVERT: c 30 TYR cc_start: 0.8601 (t80) cc_final: 0.8335 (t80) REVERT: d 12 GLN cc_start: 0.8470 (tt0) cc_final: 0.8216 (mt0) REVERT: g 40 LYS cc_start: 0.8880 (OUTLIER) cc_final: 0.8451 (mmtm) REVERT: i 23 LYS cc_start: 0.9036 (OUTLIER) cc_final: 0.8755 (tptp) REVERT: i 26 GLU cc_start: 0.8408 (mt-10) cc_final: 0.8200 (mt-10) REVERT: k 72 TRP cc_start: 0.8364 (m100) cc_final: 0.8057 (m100) REVERT: l 151 GLU cc_start: 0.7083 (tm-30) cc_final: 0.6635 (tm-30) REVERT: m 39 ARG cc_start: 0.8393 (OUTLIER) cc_final: 0.8144 (ttp-110) REVERT: m 85 THR cc_start: 0.8221 (p) cc_final: 0.8003 (t) REVERT: o 30 PHE cc_start: 0.8672 (OUTLIER) cc_final: 0.8188 (m-80) REVERT: o 37 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.6962 (tm-30) REVERT: q 8 LYS cc_start: 0.8231 (OUTLIER) cc_final: 0.7968 (mttt) REVERT: q 11 LEU cc_start: 0.8398 (OUTLIER) cc_final: 0.8014 (mm) REVERT: r 5 ARG cc_start: 0.7524 (mtm-85) cc_final: 0.6708 (tmt170) outliers start: 145 outliers final: 59 residues processed: 1059 average time/residue: 1.8269 time to fit residues: 2438.8566 Evaluate side-chains 1029 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 950 time to evaluate : 8.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain E residue 180 LYS Chi-restraints excluded: chain F residue 34 LYS Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 659 ASP Chi-restraints excluded: chain H residue 10 ILE Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain H residue 222 LEU Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 149 ILE Chi-restraints excluded: chain L residue 343 SER Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 502 LEU Chi-restraints excluded: chain L residue 544 MET Chi-restraints excluded: chain L residue 581 LYS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 188 ASN Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 322 LYS Chi-restraints excluded: chain O residue 180 GLN Chi-restraints excluded: chain O residue 182 ARG Chi-restraints excluded: chain O residue 206 TYR Chi-restraints excluded: chain O residue 289 SER Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 13 ASP Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain X residue 15 GLN Chi-restraints excluded: chain X residue 17 VAL Chi-restraints excluded: chain X residue 63 ASN Chi-restraints excluded: chain X residue 98 ARG Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 114 CYS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 132 GLU Chi-restraints excluded: chain a residue 68 ASN Chi-restraints excluded: chain b residue 4 VAL Chi-restraints excluded: chain b residue 67 SER Chi-restraints excluded: chain d residue 95 LYS Chi-restraints excluded: chain d residue 106 LYS Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain f residue 14 VAL Chi-restraints excluded: chain f residue 29 LYS Chi-restraints excluded: chain g residue 40 LYS Chi-restraints excluded: chain g residue 107 ILE Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 39 ARG Chi-restraints excluded: chain m residue 87 LEU Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 21 MET Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain o residue 37 GLU Chi-restraints excluded: chain o residue 120 ASP Chi-restraints excluded: chain p residue 3 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain q residue 8 LYS Chi-restraints excluded: chain q residue 11 LEU Chi-restraints excluded: chain r residue 32 LYS Chi-restraints excluded: chain r residue 68 VAL Chi-restraints excluded: chain s residue 36 THR Chi-restraints excluded: chain s residue 71 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 709 optimal weight: 6.9990 chunk 539 optimal weight: 1.9990 chunk 372 optimal weight: 0.0170 chunk 79 optimal weight: 0.8980 chunk 342 optimal weight: 0.8980 chunk 481 optimal weight: 0.9990 chunk 720 optimal weight: 1.9990 chunk 762 optimal weight: 3.9990 chunk 376 optimal weight: 0.9980 chunk 682 optimal weight: 5.9990 chunk 205 optimal weight: 4.9990 overall best weight: 0.7620 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 162 GLN D 114 ASN G 444 GLN G 472 ASN G 535 GLN L 603 ASN O 2 GLN P 296 HIS W 51 GLN c 34 GLN e 69 GLN g 119 GLN ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN s 44 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8674 moved from start: 0.1177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.247 68400 Z= 0.434 Angle : 1.292 50.622 92532 Z= 0.835 Chirality : 0.255 6.442 10128 Planarity : 0.004 0.052 11514 Dihedral : 11.742 171.618 10671 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.42 % Favored : 98.57 % Rotamer: Outliers : 1.64 % Allowed : 11.47 % Favored : 86.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.59 (0.09), residues: 7966 helix: 1.70 (0.08), residues: 4299 sheet: 0.19 (0.26), residues: 372 loop : 0.44 (0.11), residues: 3295 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP L 144 HIS 0.006 0.001 HIS G 101 PHE 0.030 0.001 PHE N 292 TYR 0.021 0.001 TYR L 422 ARG 0.006 0.000 ARG r 17 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1126 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 1010 time to evaluate : 6.202 Fit side-chains REVERT: B 50 PHE cc_start: 0.9046 (OUTLIER) cc_final: 0.8121 (m-80) REVERT: B 82 GLN cc_start: 0.8414 (OUTLIER) cc_final: 0.8010 (mt0) REVERT: F 34 LYS cc_start: 0.8447 (OUTLIER) cc_final: 0.8155 (tttp) REVERT: G 188 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7443 (mm-30) REVERT: J 109 LYS cc_start: 0.7929 (OUTLIER) cc_final: 0.7618 (tttp) REVERT: L 581 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.8158 (mmtp) REVERT: N 190 MET cc_start: 0.8705 (mtm) cc_final: 0.8436 (mtt) REVERT: O 182 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.7538 (mtp180) REVERT: O 206 TYR cc_start: 0.9024 (OUTLIER) cc_final: 0.7849 (m-80) REVERT: T 45 LEU cc_start: 0.8407 (mt) cc_final: 0.8198 (mm) REVERT: T 57 GLU cc_start: 0.7543 (tp30) cc_final: 0.7333 (tm-30) REVERT: U 75 GLU cc_start: 0.8432 (mt-10) cc_final: 0.8219 (mt-10) REVERT: X 15 GLN cc_start: 0.7536 (OUTLIER) cc_final: 0.6400 (tm-30) REVERT: Y 49 LEU cc_start: 0.8252 (OUTLIER) cc_final: 0.8003 (mm) REVERT: Y 68 ILE cc_start: 0.8320 (mm) cc_final: 0.8066 (tp) REVERT: Y 114 CYS cc_start: 0.6779 (OUTLIER) cc_final: 0.6249 (t) REVERT: Z 92 GLU cc_start: 0.7746 (mm-30) cc_final: 0.7255 (mp0) REVERT: Z 93 GLU cc_start: 0.7216 (tt0) cc_final: 0.6694 (mt-10) REVERT: c 30 TYR cc_start: 0.8586 (t80) cc_final: 0.8278 (t80) REVERT: e 17 MET cc_start: 0.8876 (OUTLIER) cc_final: 0.8557 (ttm) REVERT: i 23 LYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8758 (tptp) REVERT: k 72 TRP cc_start: 0.8287 (m100) cc_final: 0.7983 (m100) REVERT: l 151 GLU cc_start: 0.7014 (tm-30) cc_final: 0.6567 (tm-30) REVERT: m 9 ARG cc_start: 0.8108 (ttm-80) cc_final: 0.7796 (ttm-80) REVERT: m 92 PHE cc_start: 0.6359 (OUTLIER) cc_final: 0.5896 (t80) REVERT: n 8 TYR cc_start: 0.5728 (OUTLIER) cc_final: 0.5148 (p90) REVERT: o 30 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.8027 (m-80) REVERT: q 11 LEU cc_start: 0.8404 (OUTLIER) cc_final: 0.8038 (mm) REVERT: r 5 ARG cc_start: 0.7493 (mtm-85) cc_final: 0.6633 (tmt170) outliers start: 116 outliers final: 37 residues processed: 1082 average time/residue: 1.8027 time to fit residues: 2454.2430 Evaluate side-chains 1019 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 965 time to evaluate : 6.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 87 MET Chi-restraints excluded: chain B residue 50 PHE Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain F residue 34 LYS Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 659 ASP Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 41 CYS Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 149 ILE Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 568 LEU Chi-restraints excluded: chain L residue 581 LYS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 188 ASN Chi-restraints excluded: chain O residue 182 ARG Chi-restraints excluded: chain O residue 206 TYR Chi-restraints excluded: chain O residue 289 SER Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 13 ASP Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain X residue 15 GLN Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 114 CYS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 132 GLU Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain e residue 86 ILE Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain f residue 14 VAL Chi-restraints excluded: chain g residue 107 ILE Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 87 LEU Chi-restraints excluded: chain m residue 92 PHE Chi-restraints excluded: chain n residue 8 TYR Chi-restraints excluded: chain o residue 21 MET Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain o residue 120 ASP Chi-restraints excluded: chain p residue 3 SER Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 11 LEU Chi-restraints excluded: chain r residue 68 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 635 optimal weight: 7.9990 chunk 432 optimal weight: 3.9990 chunk 11 optimal weight: 0.9990 chunk 567 optimal weight: 1.9990 chunk 314 optimal weight: 1.9990 chunk 650 optimal weight: 6.9990 chunk 527 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 389 optimal weight: 7.9990 chunk 684 optimal weight: 5.9990 chunk 192 optimal weight: 2.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 ASN A 85 ASN B 162 GLN C 211 GLN G 444 GLN G 535 GLN G 654 GLN L 603 ASN O 2 GLN O 180 GLN P 288 HIS P 296 HIS W 51 GLN e 69 GLN g 119 GLN ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8706 moved from start: 0.1044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.243 68400 Z= 0.475 Angle : 1.311 50.490 92532 Z= 0.842 Chirality : 0.259 6.598 10128 Planarity : 0.004 0.056 11514 Dihedral : 11.561 172.751 10656 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 3.68 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.69 % Favored : 98.29 % Rotamer: Outliers : 1.73 % Allowed : 11.93 % Favored : 86.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.55 (0.09), residues: 7966 helix: 1.65 (0.08), residues: 4300 sheet: 0.21 (0.26), residues: 377 loop : 0.43 (0.11), residues: 3289 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP N 84 HIS 0.008 0.001 HIS C 160 PHE 0.030 0.002 PHE N 292 TYR 0.021 0.002 TYR O 94 ARG 0.005 0.000 ARG g 95 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1087 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 965 time to evaluate : 6.172 Fit side-chains REVERT: A 16 LEU cc_start: 0.8402 (OUTLIER) cc_final: 0.8083 (mp) REVERT: B 82 GLN cc_start: 0.8472 (OUTLIER) cc_final: 0.8032 (mt0) REVERT: E 36 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8388 (tttm) REVERT: F 34 LYS cc_start: 0.8448 (OUTLIER) cc_final: 0.8178 (tttp) REVERT: G 188 GLU cc_start: 0.7828 (OUTLIER) cc_final: 0.7458 (mm-30) REVERT: G 486 ASP cc_start: 0.7589 (p0) cc_final: 0.7323 (p0) REVERT: H 227 GLU cc_start: 0.7468 (OUTLIER) cc_final: 0.6823 (tp30) REVERT: J 97 LEU cc_start: 0.8475 (OUTLIER) cc_final: 0.8197 (tp) REVERT: J 109 LYS cc_start: 0.7961 (OUTLIER) cc_final: 0.7645 (tttp) REVERT: L 581 LYS cc_start: 0.8505 (OUTLIER) cc_final: 0.8127 (mmtp) REVERT: O 182 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.7414 (mtp180) REVERT: O 206 TYR cc_start: 0.9034 (OUTLIER) cc_final: 0.7928 (m-80) REVERT: T 14 ARG cc_start: 0.7928 (mtm180) cc_final: 0.7024 (mtm180) REVERT: T 57 GLU cc_start: 0.7582 (tp30) cc_final: 0.7179 (tm-30) REVERT: X 15 GLN cc_start: 0.7533 (OUTLIER) cc_final: 0.6368 (tm-30) REVERT: Y 49 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.7990 (mm) REVERT: Y 114 CYS cc_start: 0.6866 (OUTLIER) cc_final: 0.6356 (t) REVERT: Z 85 GLN cc_start: 0.8232 (OUTLIER) cc_final: 0.7721 (tp40) REVERT: Z 92 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7196 (mp0) REVERT: Z 93 GLU cc_start: 0.7317 (tt0) cc_final: 0.7025 (mt-10) REVERT: Z 128 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7361 (mtt90) REVERT: b 46 ARG cc_start: 0.7769 (OUTLIER) cc_final: 0.7561 (mtp-110) REVERT: c 30 TYR cc_start: 0.8620 (t80) cc_final: 0.8302 (t80) REVERT: e 17 MET cc_start: 0.8905 (OUTLIER) cc_final: 0.8617 (ttm) REVERT: i 23 LYS cc_start: 0.9031 (OUTLIER) cc_final: 0.8767 (tptp) REVERT: k 72 TRP cc_start: 0.8326 (m100) cc_final: 0.8015 (m100) REVERT: l 151 GLU cc_start: 0.7014 (tm-30) cc_final: 0.6584 (tm-30) REVERT: n 8 TYR cc_start: 0.5597 (OUTLIER) cc_final: 0.5018 (p90) REVERT: o 30 PHE cc_start: 0.8574 (OUTLIER) cc_final: 0.8094 (m-80) REVERT: q 11 LEU cc_start: 0.8406 (OUTLIER) cc_final: 0.8035 (mm) REVERT: r 5 ARG cc_start: 0.7518 (mtm-85) cc_final: 0.6680 (tmt170) REVERT: s 71 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.7346 (tt0) outliers start: 122 outliers final: 45 residues processed: 1042 average time/residue: 1.7937 time to fit residues: 2352.6831 Evaluate side-chains 1020 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 953 time to evaluate : 6.072 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain E residue 36 LYS Chi-restraints excluded: chain F residue 34 LYS Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 659 ASP Chi-restraints excluded: chain H residue 10 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain H residue 222 LEU Chi-restraints excluded: chain H residue 227 GLU Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 502 LEU Chi-restraints excluded: chain L residue 568 LEU Chi-restraints excluded: chain L residue 581 LYS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 188 ASN Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 180 GLN Chi-restraints excluded: chain O residue 182 ARG Chi-restraints excluded: chain O residue 206 TYR Chi-restraints excluded: chain S residue 90 LEU Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 13 ASP Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain X residue 15 GLN Chi-restraints excluded: chain X residue 17 VAL Chi-restraints excluded: chain X residue 63 ASN Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 75 ILE Chi-restraints excluded: chain Y residue 114 CYS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 85 GLN Chi-restraints excluded: chain Z residue 132 GLU Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 46 ARG Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain f residue 14 VAL Chi-restraints excluded: chain f residue 29 LYS Chi-restraints excluded: chain g residue 107 ILE Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 87 LEU Chi-restraints excluded: chain n residue 8 TYR Chi-restraints excluded: chain n residue 51 LYS Chi-restraints excluded: chain o residue 21 MET Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain p residue 3 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain q residue 11 LEU Chi-restraints excluded: chain r residue 68 VAL Chi-restraints excluded: chain s residue 71 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 256 optimal weight: 3.9990 chunk 686 optimal weight: 6.9990 chunk 150 optimal weight: 2.9990 chunk 447 optimal weight: 0.9990 chunk 188 optimal weight: 5.9990 chunk 763 optimal weight: 20.0000 chunk 633 optimal weight: 1.9990 chunk 353 optimal weight: 0.9990 chunk 63 optimal weight: 0.6980 chunk 252 optimal weight: 6.9990 chunk 400 optimal weight: 4.9990 overall best weight: 1.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 83 ASN A 85 ASN B 162 GLN G 444 GLN G 535 GLN L 603 ASN O 2 GLN P 296 HIS S 92 ASN W 51 GLN e 69 GLN g 119 GLN ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8691 moved from start: 0.1162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.243 68400 Z= 0.447 Angle : 1.299 50.544 92532 Z= 0.838 Chirality : 0.257 6.517 10128 Planarity : 0.004 0.053 11514 Dihedral : 11.225 171.894 10651 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 3.77 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.59 % Favored : 98.39 % Rotamer: Outliers : 1.56 % Allowed : 12.17 % Favored : 86.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.59 (0.09), residues: 7966 helix: 1.69 (0.08), residues: 4301 sheet: 0.21 (0.26), residues: 370 loop : 0.44 (0.11), residues: 3295 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP N 84 HIS 0.007 0.001 HIS G 101 PHE 0.030 0.001 PHE N 292 TYR 0.019 0.001 TYR L 422 ARG 0.006 0.000 ARG S 25 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1080 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 970 time to evaluate : 6.213 Fit side-chains REVERT: A 16 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8107 (mp) REVERT: B 82 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.8013 (mt0) REVERT: E 36 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.8407 (tttm) REVERT: F 34 LYS cc_start: 0.8446 (OUTLIER) cc_final: 0.8164 (tttp) REVERT: G 188 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7452 (mm-30) REVERT: H 227 GLU cc_start: 0.7441 (OUTLIER) cc_final: 0.6821 (tp30) REVERT: J 97 LEU cc_start: 0.8444 (OUTLIER) cc_final: 0.8170 (tp) REVERT: J 109 LYS cc_start: 0.7968 (OUTLIER) cc_final: 0.7643 (tttp) REVERT: L 581 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8125 (mmtp) REVERT: O 182 ARG cc_start: 0.8855 (OUTLIER) cc_final: 0.7334 (mtp180) REVERT: O 206 TYR cc_start: 0.9033 (OUTLIER) cc_final: 0.7908 (m-80) REVERT: T 14 ARG cc_start: 0.7931 (mtm180) cc_final: 0.7030 (mtm180) REVERT: T 57 GLU cc_start: 0.7571 (tp30) cc_final: 0.7230 (tm-30) REVERT: U 71 MET cc_start: 0.9133 (mmt) cc_final: 0.8858 (mmt) REVERT: X 15 GLN cc_start: 0.7523 (OUTLIER) cc_final: 0.6367 (tm-30) REVERT: Y 49 LEU cc_start: 0.8254 (OUTLIER) cc_final: 0.7991 (mm) REVERT: Y 68 ILE cc_start: 0.8406 (mm) cc_final: 0.8154 (tp) REVERT: Y 114 CYS cc_start: 0.6846 (OUTLIER) cc_final: 0.6336 (t) REVERT: Z 85 GLN cc_start: 0.8249 (OUTLIER) cc_final: 0.7743 (tp40) REVERT: Z 92 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7100 (mp0) REVERT: Z 93 GLU cc_start: 0.7300 (tt0) cc_final: 0.6984 (mt-10) REVERT: b 46 ARG cc_start: 0.7761 (OUTLIER) cc_final: 0.7513 (mtp-110) REVERT: c 30 TYR cc_start: 0.8614 (t80) cc_final: 0.8304 (t80) REVERT: e 17 MET cc_start: 0.8898 (OUTLIER) cc_final: 0.8597 (ttm) REVERT: k 72 TRP cc_start: 0.8334 (m100) cc_final: 0.8015 (m100) REVERT: l 151 GLU cc_start: 0.7009 (tm-30) cc_final: 0.6576 (tm-30) REVERT: m 92 PHE cc_start: 0.6432 (OUTLIER) cc_final: 0.5960 (t80) REVERT: n 8 TYR cc_start: 0.5625 (OUTLIER) cc_final: 0.5007 (p90) REVERT: o 30 PHE cc_start: 0.8523 (OUTLIER) cc_final: 0.8034 (m-80) REVERT: o 37 GLU cc_start: 0.7424 (OUTLIER) cc_final: 0.6954 (tm-30) REVERT: q 11 LEU cc_start: 0.8398 (OUTLIER) cc_final: 0.8025 (mm) REVERT: r 5 ARG cc_start: 0.7505 (mtm-85) cc_final: 0.6657 (tmt170) REVERT: s 71 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.7336 (tt0) outliers start: 110 outliers final: 47 residues processed: 1042 average time/residue: 1.8091 time to fit residues: 2373.9632 Evaluate side-chains 1030 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 960 time to evaluate : 6.120 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain E residue 36 LYS Chi-restraints excluded: chain F residue 34 LYS Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 297 GLU Chi-restraints excluded: chain G residue 659 ASP Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain H residue 227 GLU Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 149 ILE Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 502 LEU Chi-restraints excluded: chain L residue 568 LEU Chi-restraints excluded: chain L residue 581 LYS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 188 ASN Chi-restraints excluded: chain N residue 322 LYS Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 182 ARG Chi-restraints excluded: chain O residue 206 TYR Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 16 LEU Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain X residue 15 GLN Chi-restraints excluded: chain X residue 17 VAL Chi-restraints excluded: chain X residue 63 ASN Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 75 ILE Chi-restraints excluded: chain Y residue 114 CYS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 85 GLN Chi-restraints excluded: chain Z residue 132 GLU Chi-restraints excluded: chain b residue 4 VAL Chi-restraints excluded: chain b residue 46 ARG Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain f residue 14 VAL Chi-restraints excluded: chain g residue 107 ILE Chi-restraints excluded: chain i residue 8 LYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 87 LEU Chi-restraints excluded: chain m residue 92 PHE Chi-restraints excluded: chain n residue 8 TYR Chi-restraints excluded: chain n residue 51 LYS Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 21 MET Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain o residue 37 GLU Chi-restraints excluded: chain o residue 120 ASP Chi-restraints excluded: chain p residue 3 SER Chi-restraints excluded: chain q residue 11 LEU Chi-restraints excluded: chain r residue 68 VAL Chi-restraints excluded: chain s residue 71 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 736 optimal weight: 6.9990 chunk 86 optimal weight: 4.9990 chunk 434 optimal weight: 0.0000 chunk 557 optimal weight: 0.8980 chunk 431 optimal weight: 4.9990 chunk 642 optimal weight: 5.9990 chunk 426 optimal weight: 0.0010 chunk 760 optimal weight: 7.9990 chunk 475 optimal weight: 9.9990 chunk 463 optimal weight: 9.9990 chunk 351 optimal weight: 7.9990 overall best weight: 2.1794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 444 GLN G 535 GLN L 579 ASN L 603 ASN O 2 GLN P 296 HIS S 92 ASN V 49 GLN W 51 GLN e 69 GLN g 119 GLN ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8702 moved from start: 0.1105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.243 68400 Z= 0.467 Angle : 1.308 50.522 92532 Z= 0.841 Chirality : 0.258 6.571 10128 Planarity : 0.004 0.056 11514 Dihedral : 11.089 172.120 10649 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 3.73 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.66 % Favored : 98.33 % Rotamer: Outliers : 1.60 % Allowed : 12.18 % Favored : 86.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.55 (0.09), residues: 7966 helix: 1.66 (0.08), residues: 4297 sheet: 0.19 (0.26), residues: 377 loop : 0.43 (0.11), residues: 3292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP N 84 HIS 0.007 0.001 HIS C 160 PHE 0.030 0.002 PHE N 292 TYR 0.020 0.002 TYR O 94 ARG 0.008 0.000 ARG S 25 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1075 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 962 time to evaluate : 6.223 Fit side-chains REVERT: A 16 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8093 (mp) REVERT: B 82 GLN cc_start: 0.8466 (OUTLIER) cc_final: 0.8033 (mt0) REVERT: E 36 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.8404 (tttm) REVERT: F 34 LYS cc_start: 0.8446 (OUTLIER) cc_final: 0.8166 (tttp) REVERT: G 188 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7461 (mm-30) REVERT: G 486 ASP cc_start: 0.7587 (p0) cc_final: 0.7320 (p0) REVERT: H 227 GLU cc_start: 0.7446 (OUTLIER) cc_final: 0.6819 (tp30) REVERT: I 8 ARG cc_start: 0.8024 (mtp180) cc_final: 0.7576 (mtm-85) REVERT: J 97 LEU cc_start: 0.8466 (OUTLIER) cc_final: 0.8212 (tp) REVERT: J 109 LYS cc_start: 0.7969 (OUTLIER) cc_final: 0.7645 (tttp) REVERT: L 581 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8103 (mmtp) REVERT: O 182 ARG cc_start: 0.8871 (OUTLIER) cc_final: 0.7391 (mtp180) REVERT: O 206 TYR cc_start: 0.9032 (OUTLIER) cc_final: 0.7936 (m-80) REVERT: U 71 MET cc_start: 0.9105 (mmt) cc_final: 0.8818 (mmt) REVERT: X 15 GLN cc_start: 0.7524 (OUTLIER) cc_final: 0.6361 (tm-30) REVERT: Y 49 LEU cc_start: 0.8263 (OUTLIER) cc_final: 0.7999 (mm) REVERT: Y 68 ILE cc_start: 0.8408 (mm) cc_final: 0.8156 (tp) REVERT: Y 114 CYS cc_start: 0.6841 (OUTLIER) cc_final: 0.6342 (t) REVERT: Z 85 GLN cc_start: 0.8250 (OUTLIER) cc_final: 0.7740 (tp40) REVERT: Z 92 GLU cc_start: 0.7660 (mm-30) cc_final: 0.7089 (mp0) REVERT: Z 93 GLU cc_start: 0.7323 (tt0) cc_final: 0.7012 (mt-10) REVERT: b 46 ARG cc_start: 0.7764 (OUTLIER) cc_final: 0.7488 (mtp-110) REVERT: c 30 TYR cc_start: 0.8641 (t80) cc_final: 0.8333 (t80) REVERT: e 17 MET cc_start: 0.8902 (OUTLIER) cc_final: 0.8592 (ttm) REVERT: g 40 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8407 (mmtm) REVERT: k 72 TRP cc_start: 0.8346 (m100) cc_final: 0.8030 (m100) REVERT: l 151 GLU cc_start: 0.7013 (tm-30) cc_final: 0.6582 (tm-30) REVERT: m 39 ARG cc_start: 0.8363 (OUTLIER) cc_final: 0.8114 (ttp-110) REVERT: m 92 PHE cc_start: 0.6426 (OUTLIER) cc_final: 0.5904 (t80) REVERT: n 8 TYR cc_start: 0.5589 (OUTLIER) cc_final: 0.4972 (p90) REVERT: o 30 PHE cc_start: 0.8549 (OUTLIER) cc_final: 0.7988 (m-80) REVERT: q 11 LEU cc_start: 0.8400 (OUTLIER) cc_final: 0.8023 (mm) REVERT: r 5 ARG cc_start: 0.7518 (mtm-85) cc_final: 0.6678 (tmt170) REVERT: s 71 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7356 (tt0) outliers start: 113 outliers final: 54 residues processed: 1029 average time/residue: 1.8283 time to fit residues: 2361.8130 Evaluate side-chains 1026 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 948 time to evaluate : 6.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 24 LEU Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain E residue 36 LYS Chi-restraints excluded: chain F residue 34 LYS Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 659 ASP Chi-restraints excluded: chain H residue 10 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain H residue 227 GLU Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 149 ILE Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 502 LEU Chi-restraints excluded: chain L residue 568 LEU Chi-restraints excluded: chain L residue 581 LYS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 188 ASN Chi-restraints excluded: chain N residue 322 LYS Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 182 ARG Chi-restraints excluded: chain O residue 206 TYR Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 16 LEU Chi-restraints excluded: chain U residue 29 LYS Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain X residue 15 GLN Chi-restraints excluded: chain X residue 17 VAL Chi-restraints excluded: chain X residue 63 ASN Chi-restraints excluded: chain X residue 77 CYS Chi-restraints excluded: chain X residue 98 ARG Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 75 ILE Chi-restraints excluded: chain Y residue 114 CYS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 85 GLN Chi-restraints excluded: chain Z residue 132 GLU Chi-restraints excluded: chain b residue 4 VAL Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 46 ARG Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain f residue 14 VAL Chi-restraints excluded: chain g residue 40 LYS Chi-restraints excluded: chain g residue 107 ILE Chi-restraints excluded: chain g residue 112 CYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 39 ARG Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 87 LEU Chi-restraints excluded: chain m residue 92 PHE Chi-restraints excluded: chain n residue 8 TYR Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 21 MET Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain o residue 120 ASP Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain q residue 11 LEU Chi-restraints excluded: chain r residue 68 VAL Chi-restraints excluded: chain s residue 36 THR Chi-restraints excluded: chain s residue 71 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 470 optimal weight: 2.9990 chunk 303 optimal weight: 6.9990 chunk 454 optimal weight: 6.9990 chunk 229 optimal weight: 9.9990 chunk 149 optimal weight: 9.9990 chunk 147 optimal weight: 6.9990 chunk 483 optimal weight: 9.9990 chunk 518 optimal weight: 5.9990 chunk 375 optimal weight: 0.0870 chunk 70 optimal weight: 4.9990 chunk 597 optimal weight: 8.9990 overall best weight: 4.2166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 ASN B 162 GLN G 444 GLN G 535 GLN L 603 ASN O 2 GLN O 154 GLN P 296 HIS S 92 ASN W 51 GLN e 69 GLN g 119 GLN j 6 HIS ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8727 moved from start: 0.0964 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.246 68400 Z= 0.557 Angle : 1.345 50.438 92532 Z= 0.855 Chirality : 0.263 6.762 10128 Planarity : 0.005 0.070 11514 Dihedral : 11.428 172.640 10648 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 3.85 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.85 % Favored : 98.14 % Rotamer: Outliers : 1.60 % Allowed : 12.32 % Favored : 86.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: 1.34 (0.09), residues: 7966 helix: 1.47 (0.08), residues: 4313 sheet: 0.14 (0.26), residues: 376 loop : 0.35 (0.11), residues: 3277 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP N 84 HIS 0.010 0.001 HIS C 160 PHE 0.032 0.002 PHE M 122 TYR 0.024 0.002 TYR M 406 ARG 0.009 0.001 ARG S 25 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1069 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 956 time to evaluate : 6.223 Fit side-chains REVERT: A 16 LEU cc_start: 0.8450 (OUTLIER) cc_final: 0.8098 (mp) REVERT: B 82 GLN cc_start: 0.8484 (OUTLIER) cc_final: 0.8016 (mt0) REVERT: F 34 LYS cc_start: 0.8448 (OUTLIER) cc_final: 0.8182 (tttp) REVERT: G 188 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7477 (mm-30) REVERT: H 227 GLU cc_start: 0.7490 (OUTLIER) cc_final: 0.6841 (tp30) REVERT: J 97 LEU cc_start: 0.8498 (OUTLIER) cc_final: 0.8260 (tp) REVERT: J 109 LYS cc_start: 0.7969 (OUTLIER) cc_final: 0.7637 (tttp) REVERT: L 581 LYS cc_start: 0.8518 (OUTLIER) cc_final: 0.8126 (mmtp) REVERT: N 100 MET cc_start: 0.8526 (OUTLIER) cc_final: 0.8194 (mtt) REVERT: O 182 ARG cc_start: 0.8874 (OUTLIER) cc_final: 0.7427 (mtp180) REVERT: O 206 TYR cc_start: 0.9031 (OUTLIER) cc_final: 0.8003 (m-80) REVERT: T 57 GLU cc_start: 0.7346 (tm-30) cc_final: 0.7115 (tm-30) REVERT: U 37 MET cc_start: 0.8541 (OUTLIER) cc_final: 0.7205 (mmm) REVERT: X 15 GLN cc_start: 0.7543 (OUTLIER) cc_final: 0.6344 (tm-30) REVERT: Y 49 LEU cc_start: 0.8282 (OUTLIER) cc_final: 0.8018 (mm) REVERT: Y 114 CYS cc_start: 0.6936 (OUTLIER) cc_final: 0.6435 (t) REVERT: Y 130 GLU cc_start: 0.8786 (OUTLIER) cc_final: 0.7166 (mt-10) REVERT: Z 85 GLN cc_start: 0.8239 (OUTLIER) cc_final: 0.7731 (tp40) REVERT: Z 92 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7233 (mp0) REVERT: Z 93 GLU cc_start: 0.7403 (tt0) cc_final: 0.7102 (mt-10) REVERT: a 1 MET cc_start: 0.8599 (mmm) cc_final: 0.8288 (mmm) REVERT: b 46 ARG cc_start: 0.7812 (OUTLIER) cc_final: 0.7473 (mtp-110) REVERT: c 30 TYR cc_start: 0.8666 (t80) cc_final: 0.8404 (t80) REVERT: c 38 ASP cc_start: 0.8675 (m-30) cc_final: 0.8471 (m-30) REVERT: d 12 GLN cc_start: 0.8480 (tt0) cc_final: 0.8241 (mt0) REVERT: g 40 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8424 (mmtm) REVERT: k 72 TRP cc_start: 0.8368 (m100) cc_final: 0.8061 (m100) REVERT: l 151 GLU cc_start: 0.7095 (tm-30) cc_final: 0.6640 (tm-30) REVERT: m 39 ARG cc_start: 0.8398 (OUTLIER) cc_final: 0.8148 (ttp-110) REVERT: n 8 TYR cc_start: 0.5661 (OUTLIER) cc_final: 0.4964 (p90) REVERT: o 30 PHE cc_start: 0.8629 (OUTLIER) cc_final: 0.8103 (m-80) REVERT: q 11 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.7983 (mm) REVERT: r 5 ARG cc_start: 0.7535 (mtm-85) cc_final: 0.6714 (tmt170) REVERT: s 71 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7386 (tt0) outliers start: 113 outliers final: 59 residues processed: 1029 average time/residue: 1.8756 time to fit residues: 2444.2371 Evaluate side-chains 1030 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 947 time to evaluate : 6.449 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 24 LEU Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 341 SER Chi-restraints excluded: chain F residue 34 LYS Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 659 ASP Chi-restraints excluded: chain H residue 10 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain H residue 227 GLU Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 149 ILE Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 502 LEU Chi-restraints excluded: chain L residue 544 MET Chi-restraints excluded: chain L residue 568 LEU Chi-restraints excluded: chain L residue 581 LYS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 188 ASN Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 100 MET Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 182 ARG Chi-restraints excluded: chain O residue 206 TYR Chi-restraints excluded: chain P residue 185 ILE Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 35 HIS Chi-restraints excluded: chain T residue 80 ILE Chi-restraints excluded: chain U residue 29 LYS Chi-restraints excluded: chain U residue 37 MET Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain X residue 15 GLN Chi-restraints excluded: chain X residue 17 VAL Chi-restraints excluded: chain X residue 63 ASN Chi-restraints excluded: chain X residue 77 CYS Chi-restraints excluded: chain X residue 98 ARG Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 114 CYS Chi-restraints excluded: chain Y residue 130 GLU Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 85 GLN Chi-restraints excluded: chain Z residue 132 GLU Chi-restraints excluded: chain b residue 4 VAL Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 46 ARG Chi-restraints excluded: chain d residue 95 LYS Chi-restraints excluded: chain d residue 106 LYS Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain g residue 40 LYS Chi-restraints excluded: chain g residue 107 ILE Chi-restraints excluded: chain g residue 112 CYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 39 ARG Chi-restraints excluded: chain m residue 83 THR Chi-restraints excluded: chain m residue 87 LEU Chi-restraints excluded: chain n residue 8 TYR Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 21 MET Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain q residue 11 LEU Chi-restraints excluded: chain r residue 32 LYS Chi-restraints excluded: chain r residue 68 VAL Chi-restraints excluded: chain s residue 36 THR Chi-restraints excluded: chain s residue 71 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 691 optimal weight: 0.9990 chunk 728 optimal weight: 0.8980 chunk 664 optimal weight: 0.3980 chunk 708 optimal weight: 0.5980 chunk 426 optimal weight: 0.9980 chunk 308 optimal weight: 1.9990 chunk 556 optimal weight: 4.9990 chunk 217 optimal weight: 0.9990 chunk 640 optimal weight: 1.9990 chunk 670 optimal weight: 3.9990 chunk 706 optimal weight: 3.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 162 GLN G 444 GLN L 603 ASN O 2 GLN P 296 HIS S 92 ASN W 51 GLN c 13 ASN e 69 GLN g 119 GLN ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8675 moved from start: 0.1278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.247 68400 Z= 0.434 Angle : 1.293 50.612 92532 Z= 0.836 Chirality : 0.255 6.444 10128 Planarity : 0.004 0.057 11514 Dihedral : 10.743 171.849 10648 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 4.10 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.61 % Favored : 98.38 % Rotamer: Outliers : 1.08 % Allowed : 13.00 % Favored : 85.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: 1.60 (0.09), residues: 7966 helix: 1.70 (0.08), residues: 4305 sheet: 0.17 (0.26), residues: 371 loop : 0.45 (0.11), residues: 3290 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP L 144 HIS 0.006 0.001 HIS G 101 PHE 0.031 0.001 PHE N 292 TYR 0.021 0.001 TYR L 422 ARG 0.010 0.000 ARG S 25 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1049 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 973 time to evaluate : 6.404 Fit side-chains REVERT: B 82 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.8016 (mt0) REVERT: F 34 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.8166 (tttp) REVERT: G 188 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7453 (mm-30) REVERT: H 227 GLU cc_start: 0.7415 (OUTLIER) cc_final: 0.6802 (tp30) REVERT: J 97 LEU cc_start: 0.8444 (OUTLIER) cc_final: 0.8178 (tp) REVERT: J 109 LYS cc_start: 0.7968 (OUTLIER) cc_final: 0.7634 (tttp) REVERT: L 581 LYS cc_start: 0.8504 (OUTLIER) cc_final: 0.8102 (mmmt) REVERT: N 100 MET cc_start: 0.8503 (OUTLIER) cc_final: 0.8152 (mtt) REVERT: O 182 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.7383 (mtp180) REVERT: O 206 TYR cc_start: 0.9028 (OUTLIER) cc_final: 0.8009 (m-80) REVERT: T 57 GLU cc_start: 0.7271 (tm-30) cc_final: 0.7047 (tm-30) REVERT: X 15 GLN cc_start: 0.7499 (OUTLIER) cc_final: 0.6360 (tm-30) REVERT: Y 68 ILE cc_start: 0.8348 (mm) cc_final: 0.8119 (tp) REVERT: Y 114 CYS cc_start: 0.6804 (OUTLIER) cc_final: 0.6280 (t) REVERT: Y 130 GLU cc_start: 0.8780 (OUTLIER) cc_final: 0.7169 (mt-10) REVERT: Z 92 GLU cc_start: 0.7669 (mm-30) cc_final: 0.7075 (mp0) REVERT: Z 93 GLU cc_start: 0.7255 (tt0) cc_final: 0.6942 (mt-10) REVERT: Z 128 ARG cc_start: 0.7777 (mtt90) cc_final: 0.7363 (mtt90) REVERT: a 1 MET cc_start: 0.8567 (mmm) cc_final: 0.8305 (mmm) REVERT: b 46 ARG cc_start: 0.7742 (OUTLIER) cc_final: 0.7453 (mtp-110) REVERT: c 30 TYR cc_start: 0.8633 (t80) cc_final: 0.8332 (t80) REVERT: i 65 ARG cc_start: 0.5055 (tmt170) cc_final: 0.4815 (tmt170) REVERT: k 72 TRP cc_start: 0.8296 (m100) cc_final: 0.8014 (m100) REVERT: l 151 GLU cc_start: 0.7025 (tm-30) cc_final: 0.6608 (tm-30) REVERT: m 9 ARG cc_start: 0.8107 (ttm-80) cc_final: 0.7822 (ttm-80) REVERT: m 92 PHE cc_start: 0.6382 (OUTLIER) cc_final: 0.5904 (t80) REVERT: n 8 TYR cc_start: 0.5602 (OUTLIER) cc_final: 0.4870 (p90) REVERT: o 30 PHE cc_start: 0.8481 (OUTLIER) cc_final: 0.7918 (m-80) REVERT: q 11 LEU cc_start: 0.8387 (OUTLIER) cc_final: 0.8016 (mm) REVERT: r 5 ARG cc_start: 0.7502 (mtm-85) cc_final: 0.6652 (tmt170) outliers start: 76 outliers final: 36 residues processed: 1022 average time/residue: 1.8271 time to fit residues: 2346.8830 Evaluate side-chains 1014 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 960 time to evaluate : 6.203 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 LEU Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain F residue 34 LYS Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 659 ASP Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain H residue 227 GLU Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 87 LYS Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 502 LEU Chi-restraints excluded: chain L residue 568 LEU Chi-restraints excluded: chain L residue 581 LYS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 188 ASN Chi-restraints excluded: chain N residue 100 MET Chi-restraints excluded: chain O residue 182 ARG Chi-restraints excluded: chain O residue 206 TYR Chi-restraints excluded: chain P residue 185 ILE Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 80 ILE Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain X residue 15 GLN Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 114 CYS Chi-restraints excluded: chain Y residue 130 GLU Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 132 GLU Chi-restraints excluded: chain b residue 46 ARG Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain f residue 14 VAL Chi-restraints excluded: chain g residue 107 ILE Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 87 LEU Chi-restraints excluded: chain m residue 92 PHE Chi-restraints excluded: chain n residue 8 TYR Chi-restraints excluded: chain o residue 21 MET Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 11 LEU Chi-restraints excluded: chain r residue 32 LYS Chi-restraints excluded: chain r residue 68 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 465 optimal weight: 7.9990 chunk 749 optimal weight: 0.9990 chunk 457 optimal weight: 7.9990 chunk 355 optimal weight: 2.9990 chunk 520 optimal weight: 3.9990 chunk 786 optimal weight: 7.9990 chunk 723 optimal weight: 0.9980 chunk 625 optimal weight: 0.8980 chunk 64 optimal weight: 0.7980 chunk 483 optimal weight: 10.0000 chunk 383 optimal weight: 2.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 ASN B 162 GLN E 101 GLN G 444 GLN G 535 GLN L 603 ASN O 2 GLN P 288 HIS P 296 HIS S 92 ASN W 51 GLN e 69 GLN g 119 GLN ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8683 moved from start: 0.1265 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.244 68400 Z= 0.444 Angle : 1.297 50.554 92532 Z= 0.837 Chirality : 0.256 6.514 10128 Planarity : 0.004 0.058 11514 Dihedral : 10.543 171.625 10648 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.57 % Favored : 98.42 % Rotamer: Outliers : 0.96 % Allowed : 13.22 % Favored : 85.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: 1.64 (0.09), residues: 7966 helix: 1.73 (0.08), residues: 4299 sheet: 0.15 (0.26), residues: 378 loop : 0.47 (0.11), residues: 3289 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP N 84 HIS 0.006 0.001 HIS G 101 PHE 0.030 0.001 PHE N 292 TYR 0.020 0.001 TYR L 422 ARG 0.010 0.000 ARG S 25 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15932 Ramachandran restraints generated. 7966 Oldfield, 0 Emsley, 7966 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1030 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 962 time to evaluate : 6.196 Fit side-chains REVERT: B 82 GLN cc_start: 0.8442 (OUTLIER) cc_final: 0.8015 (mt0) REVERT: F 34 LYS cc_start: 0.8465 (OUTLIER) cc_final: 0.8169 (tttp) REVERT: G 188 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7446 (mm-30) REVERT: H 77 MET cc_start: 0.8330 (tpt) cc_final: 0.8073 (tpp) REVERT: H 227 GLU cc_start: 0.7414 (OUTLIER) cc_final: 0.6796 (tp30) REVERT: J 109 LYS cc_start: 0.7971 (OUTLIER) cc_final: 0.7639 (tttp) REVERT: L 581 LYS cc_start: 0.8501 (OUTLIER) cc_final: 0.8107 (mmmt) REVERT: N 100 MET cc_start: 0.8494 (OUTLIER) cc_final: 0.8138 (mtt) REVERT: O 182 ARG cc_start: 0.8847 (OUTLIER) cc_final: 0.7408 (mtp180) REVERT: O 206 TYR cc_start: 0.9031 (OUTLIER) cc_final: 0.7892 (m-80) REVERT: X 15 GLN cc_start: 0.7512 (OUTLIER) cc_final: 0.6407 (tm-30) REVERT: Y 68 ILE cc_start: 0.8384 (mm) cc_final: 0.8146 (tp) REVERT: Y 114 CYS cc_start: 0.6812 (OUTLIER) cc_final: 0.6292 (t) REVERT: Z 92 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7068 (mp0) REVERT: Z 93 GLU cc_start: 0.7299 (tt0) cc_final: 0.6969 (mt-10) REVERT: a 1 MET cc_start: 0.8590 (mmm) cc_final: 0.8304 (mmm) REVERT: b 46 ARG cc_start: 0.7766 (OUTLIER) cc_final: 0.7467 (mtp-110) REVERT: c 30 TYR cc_start: 0.8657 (t80) cc_final: 0.8402 (t80) REVERT: e 17 MET cc_start: 0.8889 (OUTLIER) cc_final: 0.8587 (ttm) REVERT: i 65 ARG cc_start: 0.5043 (tmt170) cc_final: 0.4813 (tmt170) REVERT: k 72 TRP cc_start: 0.8296 (m100) cc_final: 0.8014 (m100) REVERT: l 151 GLU cc_start: 0.6998 (tm-30) cc_final: 0.6559 (tm-30) REVERT: n 8 TYR cc_start: 0.5605 (OUTLIER) cc_final: 0.4856 (p90) REVERT: o 30 PHE cc_start: 0.8519 (OUTLIER) cc_final: 0.7969 (m-80) REVERT: q 11 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8019 (mm) REVERT: r 5 ARG cc_start: 0.7509 (mtm-85) cc_final: 0.6656 (tmt170) outliers start: 68 outliers final: 41 residues processed: 1008 average time/residue: 1.8015 time to fit residues: 2284.2078 Evaluate side-chains 1008 residues out of total 7057 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 951 time to evaluate : 6.125 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 LEU Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 82 GLN Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain F residue 34 LYS Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 297 GLU Chi-restraints excluded: chain G residue 659 ASP Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain H residue 227 GLU Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 502 LEU Chi-restraints excluded: chain L residue 568 LEU Chi-restraints excluded: chain L residue 581 LYS Chi-restraints excluded: chain M residue 116 ILE Chi-restraints excluded: chain M residue 188 ASN Chi-restraints excluded: chain N residue 100 MET Chi-restraints excluded: chain N residue 322 LYS Chi-restraints excluded: chain O residue 19 THR Chi-restraints excluded: chain O residue 182 ARG Chi-restraints excluded: chain O residue 206 TYR Chi-restraints excluded: chain P residue 185 ILE Chi-restraints excluded: chain T residue 7 THR Chi-restraints excluded: chain T residue 80 ILE Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain X residue 15 GLN Chi-restraints excluded: chain X residue 17 VAL Chi-restraints excluded: chain X residue 77 CYS Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 114 CYS Chi-restraints excluded: chain Z residue 13 VAL Chi-restraints excluded: chain Z residue 132 GLU Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 46 ARG Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain e residue 92 THR Chi-restraints excluded: chain f residue 14 VAL Chi-restraints excluded: chain g residue 107 ILE Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 87 LEU Chi-restraints excluded: chain n residue 8 TYR Chi-restraints excluded: chain o residue 21 MET Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 11 LEU Chi-restraints excluded: chain r residue 68 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 789 random chunks: chunk 497 optimal weight: 4.9990 chunk 666 optimal weight: 0.9980 chunk 191 optimal weight: 0.9980 chunk 577 optimal weight: 9.9990 chunk 92 optimal weight: 2.9990 chunk 173 optimal weight: 5.9990 chunk 626 optimal weight: 2.9990 chunk 262 optimal weight: 5.9990 chunk 643 optimal weight: 4.9990 chunk 79 optimal weight: 3.9990 chunk 115 optimal weight: 3.9990 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 ASN F 436 GLN G 444 GLN G 535 GLN L 603 ASN O 2 GLN P 288 HIS P 296 HIS S 92 ASN W 51 GLN e 69 GLN g 119 GLN h 63 HIS ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 61 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3204 r_free = 0.3204 target = 0.096782 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2866 r_free = 0.2866 target = 0.077326 restraints weight = 57922.042| |-----------------------------------------------------------------------------| r_work (start): 0.2860 rms_B_bonded: 0.96 r_work: 0.2763 rms_B_bonded: 1.37 restraints_weight: 0.5000 r_work: 0.2662 rms_B_bonded: 2.24 restraints_weight: 0.2500 r_work (final): 0.2662 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8965 moved from start: 0.1161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.244 68400 Z= 0.477 Angle : 1.313 50.515 92532 Z= 0.843 Chirality : 0.259 6.598 10128 Planarity : 0.004 0.058 11514 Dihedral : 10.615 172.059 10648 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.66 % Favored : 98.33 % Rotamer: Outliers : 1.06 % Allowed : 13.12 % Favored : 85.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: 1.56 (0.09), residues: 7966 helix: 1.66 (0.08), residues: 4306 sheet: 0.16 (0.26), residues: 377 loop : 0.44 (0.11), residues: 3283 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP N 84 HIS 0.007 0.001 HIS C 160 PHE 0.031 0.002 PHE N 292 TYR 0.020 0.002 TYR O 94 ARG 0.010 0.000 ARG S 25 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 35349.01 seconds wall clock time: 612 minutes 38.06 seconds (36758.06 seconds total)