Starting phenix.real_space_refine on Sat Mar 16 02:03:19 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qsm_14134/03_2024/7qsm_14134_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qsm_14134/03_2024/7qsm_14134.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qsm_14134/03_2024/7qsm_14134_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/7qsm_14134/03_2024/7qsm_14134_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qsm_14134/03_2024/7qsm_14134_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qsm_14134/03_2024/7qsm_14134.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qsm_14134/03_2024/7qsm_14134.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qsm_14134/03_2024/7qsm_14134_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qsm_14134/03_2024/7qsm_14134_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= 0.008 sd= 1.086 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: 9 Type Number sf(0) Gaussians K 1 8.98 5 Fe 28 7.16 5 Zn 1 6.06 5 P 57 5.49 5 Mg 1 5.21 5 S 470 5.16 5 C 44672 2.51 5 N 11295 2.21 5 O 15114 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 GLU 32": "OE1" <-> "OE2" Residue "A GLU 68": "OE1" <-> "OE2" Residue "A PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 34": "OD1" <-> "OD2" Residue "B ASP 35": "OD1" <-> "OD2" Residue "B PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 71": "NH1" <-> "NH2" Residue "B PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 111": "NH1" <-> "NH2" Residue "B ASP 143": "OD1" <-> "OD2" Residue "B GLU 154": "OE1" <-> "OE2" Residue "B ARG 174": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "C ARG 8": "NH1" <-> "NH2" Residue "C ARG 12": "NH1" <-> "NH2" Residue "C ASP 16": "OD1" <-> "OD2" Residue "C GLU 31": "OE1" <-> "OE2" Residue "C GLU 49": "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 "C ASP 198": "OD1" <-> "OD2" Residue "D PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 107": "OD1" <-> "OD2" Residue "D GLU 123": "OE1" <-> "OE2" Residue "D PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 160": "OD1" <-> "OD2" Residue "D PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 179": "OE1" <-> "OE2" Residue "D PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 221": "NH1" <-> "NH2" Residue "D ARG 233": "NH1" <-> "NH2" Residue "D GLU 248": "OE1" <-> "OE2" Residue "D TYR 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 282": "OE1" <-> "OE2" Residue "D GLU 343": "OE1" <-> "OE2" Residue "D ASP 403": "OD1" <-> "OD2" Residue "D ASP 422": "OD1" <-> "OD2" Residue "D GLU 427": "OE1" <-> "OE2" Residue "D ASP 429": "OD1" <-> "OD2" Residue "E ASP 11": "OD1" <-> "OD2" Residue "E GLU 18": "OE1" <-> "OE2" Residue "E GLU 40": "OE1" <-> "OE2" Residue "E ASP 158": "OD1" <-> "OD2" Residue "E TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 162": "OE1" <-> "OE2" Residue "E GLU 171": "OE1" <-> "OE2" Residue "E ASP 174": "OD1" <-> "OD2" Residue "E ARG 190": "NH1" <-> "NH2" Residue "E GLU 204": "OE1" <-> "OE2" Residue "F PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 32": "NH1" <-> "NH2" Residue "F GLU 99": "OE1" <-> "OE2" Residue "F GLU 109": "OE1" <-> "OE2" Residue "F ARG 112": "NH1" <-> "NH2" Residue "F ASP 114": "OD1" <-> "OD2" Residue "F ARG 132": "NH1" <-> "NH2" Residue "F TYR 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 139": "NH1" <-> "NH2" Residue "F GLU 155": "OE1" <-> "OE2" Residue "F GLU 158": "OE1" <-> "OE2" Residue "F GLU 226": "OE1" <-> "OE2" Residue "F GLU 248": "OE1" <-> "OE2" Residue "F ARG 249": "NH1" <-> "NH2" Residue "F GLU 269": "OE1" <-> "OE2" Residue "F GLU 278": "OE1" <-> "OE2" Residue "F ASP 318": "OD1" <-> "OD2" Residue "F ARG 349": "NH1" <-> "NH2" Residue "F GLU 367": "OE1" <-> "OE2" Residue "F GLU 394": "OE1" <-> "OE2" Residue "F ASP 409": "OD1" <-> "OD2" Residue "F PHE 422": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 425": "OE1" <-> "OE2" Residue "F GLU 428": "OE1" <-> "OE2" Residue "F ARG 429": "NH1" <-> "NH2" Residue "G ASP 14": "OD1" <-> "OD2" Residue "G GLU 21": "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 84": "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 261": "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 ARG 385": "NH1" <-> "NH2" Residue "G ARG 418": "NH1" <-> "NH2" Residue "G ASP 420": "OD1" <-> "OD2" Residue "G GLU 512": "OE1" <-> "OE2" Residue "G PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 536": "OD1" <-> "OD2" Residue "G GLU 595": "OE1" <-> "OE2" Residue "G ASP 614": "OD1" <-> "OD2" 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 ARG 25": "NH1" <-> "NH2" Residue "H TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 34": "NH1" <-> "NH2" Residue "H ARG 62": "NH1" <-> "NH2" Residue "H GLU 143": "OE1" <-> "OE2" Residue "H GLU 170": "OE1" <-> "OE2" Residue "H GLU 192": "OE1" <-> "OE2" Residue "H PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I GLU 9": "OE1" <-> "OE2" Residue "I ARG 108": "NH1" <-> "NH2" Residue "I PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 100": "OE1" <-> "OE2" Residue "J ASP 110": "OD1" <-> "OD2" Residue "J GLU 114": "OE1" <-> "OE2" Residue "J GLU 170": "OE1" <-> "OE2" Residue "J ARG 173": "NH1" <-> "NH2" Residue "K TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 34": "OE1" <-> "OE2" Residue "K TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 60": "OE1" <-> "OE2" Residue "L TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 145": "OE1" <-> "OE2" Residue "L ARG 161": "NH1" <-> "NH2" 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 268": "OE1" <-> "OE2" Residue "L ASP 297": "OD1" <-> "OD2" Residue "L GLU 353": "OE1" <-> "OE2" Residue "L ASP 393": "OD1" <-> "OD2" Residue "L TYR 485": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 503": "OE1" <-> "OE2" Residue "L TYR 515": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 559": "OE1" <-> "OE2" Residue "L PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 606": "OE1" <-> "OE2" Residue "M GLU 87": "OE1" <-> "OE2" Residue "M PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 114": "OE1" <-> "OE2" Residue "M PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 141": "OE1" <-> "OE2" Residue "M ARG 142": "NH1" <-> "NH2" Residue "M TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 222": "OE1" <-> "OE2" Residue "M ASP 255": "OD1" <-> "OD2" Residue "M GLU 335": "OE1" <-> "OE2" Residue "M ARG 346": "NH1" <-> "NH2" Residue "M ARG 432": "NH1" <-> "NH2" Residue "M TYR 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 54": "OE1" <-> "OE2" Residue "N ARG 295": "NH1" <-> "NH2" Residue "N PHE 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 44": "OE1" <-> "OE2" Residue "O ARG 104": "NH1" <-> "NH2" Residue "O ARG 126": "NH1" <-> "NH2" Residue "O GLU 136": "OE1" <-> "OE2" Residue "O GLU 178": "OE1" <-> "OE2" Residue "O GLU 191": "OE1" <-> "OE2" Residue "O GLU 219": "OE1" <-> "OE2" Residue "O GLU 236": "OE1" <-> "OE2" Residue "O GLU 239": "OE1" <-> "OE2" Residue "O ASP 253": "OD1" <-> "OD2" Residue "O GLU 295": "OE1" <-> "OE2" Residue "O ARG 302": "NH1" <-> "NH2" Residue "O ARG 305": "NH1" <-> "NH2" Residue "O TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 310": "OE1" <-> "OE2" Residue "P ARG 40": "NH1" <-> "NH2" Residue "P ARG 50": "NH1" <-> "NH2" Residue "P GLU 52": "OE1" <-> "OE2" Residue "P ASP 77": "OD1" <-> "OD2" Residue "P ARG 82": "NH1" <-> "NH2" Residue "P GLU 86": "OE1" <-> "OE2" Residue "P ARG 97": "NH1" <-> "NH2" Residue "P PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 157": "NH1" <-> "NH2" Residue "P GLU 158": "OE1" <-> "OE2" 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 PHE 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 235": "NH1" <-> "NH2" Residue "P TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 251": "NH1" <-> "NH2" Residue "P ARG 264": "NH1" <-> "NH2" Residue "P GLU 276": "OE1" <-> "OE2" Residue "P GLU 301": "OE1" <-> "OE2" Residue "P TYR 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 333": "OD1" <-> "OD2" Residue "Q ARG 6": "NH1" <-> "NH2" Residue "Q ASP 18": "OD1" <-> "OD2" Residue "Q GLU 28": "OE1" <-> "OE2" Residue "Q GLU 66": "OE1" <-> "OE2" Residue "Q ASP 104": "OD1" <-> "OD2" Residue "Q GLU 106": "OE1" <-> "OE2" Residue "Q GLU 107": "OE1" <-> "OE2" Residue "R ASP 19": "OD1" <-> "OD2" Residue "R TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 31": "NH1" <-> "NH2" Residue "R GLU 34": "OE1" <-> "OE2" Residue "R GLU 37": "OE1" <-> "OE2" Residue "R GLU 78": "OE1" <-> "OE2" Residue "S PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 49": "OD1" <-> "OD2" Residue "T GLU 9": "OE1" <-> "OE2" Residue "T ASP 13": "OD1" <-> "OD2" Residue "T ARG 14": "NH1" <-> "NH2" Residue "T TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 23": "OD1" <-> "OD2" Residue "T GLU 28": "OE1" <-> "OE2" Residue "T GLU 55": "OE1" <-> "OE2" Residue "T GLU 61": "OE1" <-> "OE2" Residue "U TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 28": "OE1" <-> "OE2" Residue "U GLU 49": "OE1" <-> "OE2" Residue "U GLU 55": "OE1" <-> "OE2" Residue "U GLU 61": "OE1" <-> "OE2" Residue "U ASP 64": "OD1" <-> "OD2" Residue "U GLU 68": "OE1" <-> "OE2" Residue "V ARG 22": "NH1" <-> "NH2" Residue "V GLU 68": "OE1" <-> "OE2" Residue "V GLU 86": "OE1" <-> "OE2" Residue "V GLU 100": "OE1" <-> "OE2" Residue "V GLU 105": "OE1" <-> "OE2" Residue "W ARG 30": "NH1" <-> "NH2" Residue "W GLU 34": "OE1" <-> "OE2" Residue "W PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 61": "OD1" <-> "OD2" Residue "W GLU 65": "OE1" <-> "OE2" Residue "W GLU 89": "OE1" <-> "OE2" Residue "W GLU 91": "OE1" <-> "OE2" Residue "W PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 114": "NH1" <-> "NH2" Residue "X GLU 10": "OE1" <-> "OE2" Residue "X GLU 16": "OE1" <-> "OE2" Residue "X GLU 48": "OE1" <-> "OE2" Residue "X GLU 49": "OE1" <-> "OE2" Residue "X GLU 57": "OE1" <-> "OE2" Residue "X ARG 75": "NH1" <-> "NH2" Residue "X ARG 97": "NH1" <-> "NH2" Residue "X ARG 118": "NH1" <-> "NH2" Residue "X ASP 133": "OD1" <-> "OD2" Residue "X ARG 134": "NH1" <-> "NH2" Residue "X ARG 144": "NH1" <-> "NH2" Residue "X ARG 146": "NH1" <-> "NH2" Residue "X GLU 148": "OE1" <-> "OE2" Residue "X GLU 154": "OE1" <-> "OE2" Residue "X ASP 156": "OD1" <-> "OD2" Residue "Y TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 80": "NH1" <-> "NH2" Residue "Y ASP 84": "OD1" <-> "OD2" Residue "Y ASP 85": "OD1" <-> "OD2" Residue "Y ARG 103": "NH1" <-> "NH2" Residue "Z TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 63": "OE1" <-> "OE2" Residue "Z ASP 64": "OD1" <-> "OD2" Residue "Z GLU 66": "OE1" <-> "OE2" Residue "Z GLU 94": "OE1" <-> "OE2" Residue "Z GLU 108": "OE1" <-> "OE2" Residue "a GLU 4": "OE1" <-> "OE2" Residue "a GLU 35": "OE1" <-> "OE2" Residue "a TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 51": "OD1" <-> "OD2" Residue "a ARG 53": "NH1" <-> "NH2" Residue "a ARG 59": "NH1" <-> "NH2" Residue "a ASP 70": "OD1" <-> "OD2" Residue "b ARG 3": "NH1" <-> "NH2" Residue "b TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 57": "NH1" <-> "NH2" Residue "b ASP 59": "OD1" <-> "OD2" Residue "c GLU 6": "OE1" <-> "OE2" Residue "c PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 38": "OD1" <-> "OD2" Residue "c GLU 41": "OE1" <-> "OE2" Residue "c ARG 44": "NH1" <-> "NH2" Residue "d PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 45": "OD1" <-> "OD2" Residue "d ARG 50": "NH1" <-> "NH2" Residue "d ARG 51": "NH1" <-> "NH2" Residue "d ARG 86": "NH1" <-> "NH2" Residue "d PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 105": "OD1" <-> "OD2" Residue "d GLU 114": "OE1" <-> "OE2" Residue "d GLU 115": "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 88": "OE1" <-> "OE2" Residue "f ASP 9": "OD1" <-> "OD2" Residue "f ARG 28": "NH1" <-> "NH2" Residue "f GLU 32": "OE1" <-> "OE2" Residue "f ARG 46": "NH1" <-> "NH2" Residue "f GLU 53": "OE1" <-> "OE2" Residue "g ARG 25": "NH1" <-> "NH2" Residue "g ASP 29": "OD1" <-> "OD2" Residue "g GLU 31": "OE1" <-> "OE2" Residue "g ASP 34": "OD1" <-> "OD2" Residue "g GLU 35": "OE1" <-> "OE2" Residue "g GLU 39": "OE1" <-> "OE2" Residue "g ASP 43": "OD1" <-> "OD2" Residue "g GLU 87": "OE1" <-> "OE2" Residue "g GLU 94": "OE1" <-> "OE2" Residue "g GLU 101": "OE1" <-> "OE2" 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 51": "OE1" <-> "OE2" Residue "h GLU 62": "OE1" <-> "OE2" Residue "h ARG 77": "NH1" <-> "NH2" Residue "h GLU 84": "OE1" <-> "OE2" Residue "h TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 99": "OE1" <-> "OE2" Residue "h ARG 112": "NH1" <-> "NH2" Residue "i GLU 16": "OE1" <-> "OE2" Residue "i ARG 18": "NH1" <-> "NH2" Residue "i PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 52": "OD1" <-> "OD2" Residue "i PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 98": "OE1" <-> "OE2" Residue "i GLU 111": "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 GLU 62": "OE1" <-> "OE2" Residue "j GLU 63": "OE1" <-> "OE2" Residue "k GLU 14": "OE1" <-> "OE2" Residue "k TYR 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 29": "OE1" <-> "OE2" Residue "k ARG 38": "NH1" <-> "NH2" Residue "k ARG 41": "NH1" <-> "NH2" Residue "k ASP 42": "OD1" <-> "OD2" Residue "k TYR 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 19": "OE1" <-> "OE2" Residue "l ARG 30": "NH1" <-> "NH2" Residue "l GLU 32": "OE1" <-> "OE2" Residue "l ASP 40": "OD1" <-> "OD2" Residue "l ASP 52": "OD1" <-> "OD2" Residue "l GLU 57": "OE1" <-> "OE2" Residue "l GLU 75": "OE1" <-> "OE2" Residue "l PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 120": "OE1" <-> "OE2" Residue "l GLU 141": "OE1" <-> "OE2" Residue "l ARG 142": "NH1" <-> "NH2" Residue "l GLU 149": "OE1" <-> "OE2" Residue "l TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 157": "OE1" <-> "OE2" Residue "m GLU 6": "OE1" <-> "OE2" Residue "m TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 39": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m GLU 60": "OE1" <-> "OE2" Residue "m ARG 71": "NH1" <-> "NH2" Residue "m PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 112": "OE1" <-> "OE2" Residue "m GLU 117": "OE1" <-> "OE2" Residue "m ASP 121": "OD1" <-> "OD2" Residue "n TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 21": "NH1" <-> "NH2" Residue "n GLU 27": "OE1" <-> "OE2" Residue "n ARG 37": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" 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 TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 129": "NH1" <-> "NH2" Residue "n GLU 130": "OE1" <-> "OE2" Residue "n GLU 133": "OE1" <-> "OE2" Residue "n ARG 134": "NH1" <-> "NH2" Residue "n ARG 134": "NH1" <-> "NH2" Residue "n GLU 175": "OE1" <-> "OE2" Residue "o ARG 6": "NH1" <-> "NH2" Residue "o ARG 20": "NH1" <-> "NH2" Residue "o GLU 35": "OE1" <-> "OE2" Residue "o ARG 36": "NH1" <-> "NH2" Residue "o GLU 44": "OE1" <-> "OE2" Residue "o ARG 64": "NH1" <-> "NH2" Residue "o ASP 93": "OD1" <-> "OD2" 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 ARG 113": "NH1" <-> "NH2" Residue "o ARG 117": "NH1" <-> "NH2" Residue "o GLU 118": "OE1" <-> "OE2" Residue "o ASP 120": "OD1" <-> "OD2" Residue "p TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 37": "OD1" <-> "OD2" Residue "p TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 78": "OE1" <-> "OE2" Residue "p GLU 86": "OE1" <-> "OE2" Residue "p GLU 88": "OE1" <-> "OE2" Residue "p GLU 116": "OE1" <-> "OE2" Residue "p GLU 127": "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 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 29": "NH1" <-> "NH2" Residue "q GLU 41": "OE1" <-> "OE2" Residue "q GLU 50": "OE1" <-> "OE2" Residue "q GLU 67": "OE1" <-> "OE2" 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 "q GLU 136": "OE1" <-> "OE2" Residue "q TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 18": "OD1" <-> "OD2" Residue "r ARG 59": "NH1" <-> "NH2" Residue "r GLU 61": "OE1" <-> "OE2" Residue "r GLU 90": "OE1" <-> "OE2" Residue "r GLU 104": "OE1" <-> "OE2" Residue "r ASP 108": "OD1" <-> "OD2" Residue "r GLU 109": "OE1" <-> "OE2" Residue "r TYR 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 45": "OD1" <-> "OD2" Residue "s ASP 57": "OD1" <-> "OD2" Residue "s GLU 71": "OE1" <-> "OE2" Time to flip residues: 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 71639 Number of models: 1 Model: "" Number of chains: 118 Chain: "A" Number of atoms: 852 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 852 Classifications: {'peptide': 106} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 100} 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: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 145} Chain: "C" Number of atoms: 1721 Number of conformers: 1 Conformer: "" Number of residues, atoms: 207, 1721 Classifications: {'peptide': 207} Link IDs: {'PTRANS': 16, 'TRANS': 190} Chain: "D" Number of atoms: 3459 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3459 Classifications: {'peptide': 430} Link IDs: {'PTRANS': 28, 'TRANS': 401} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'2MR:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "E" Number of atoms: 1659 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1659 Classifications: {'peptide': 214} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 192} Chain: "F" Number of atoms: 3336 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 432, 3326 Classifications: {'peptide': 432} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 410} Conformer: "B" Number of residues, atoms: 432, 3326 Classifications: {'peptide': 432} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 410} bond proxies already assigned to first conformer: 3389 Chain: "G" Number of atoms: 5298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 691, 5298 Classifications: {'peptide': 691} Link IDs: {'PTRANS': 32, 'TRANS': 658} Chain: "H" Number of atoms: 2519 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 318, 2509 Classifications: {'peptide': 318} Link IDs: {'PCIS': 4, 'PTRANS': 18, 'TRANS': 295} 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 Conformer: "B" Number of residues, atoms: 318, 2509 Classifications: {'peptide': 318} Link IDs: {'PCIS': 4, 'PTRANS': 18, 'TRANS': 295} 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 bond proxies already assigned to first conformer: 2569 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: 1345 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1345 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 3, 'TRANS': 171} 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: 4802 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4802 Classifications: {'peptide': 606} Link IDs: {'PTRANS': 27, 'TRANS': 578} 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: "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: 2706 Number of conformers: 1 Conformer: "" Number of residues, atoms: 337, 2706 Classifications: {'peptide': 337} Link IDs: {'PTRANS': 22, 'TRANS': 314} Chain breaks: 1 Chain: "Q" Number of atoms: 1049 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1049 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 6, 'TRANS': 122} Chain: "R" Number of atoms: 740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 740 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "S" Number of atoms: 691 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 691 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 4, 'TRANS': 81} Chain: "T" Number of atoms: 688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 688 Classifications: {'peptide': 85} Link IDs: {'PTRANS': 4, 'TRANS': 80} Chain: "U" Number of atoms: 693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 693 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 5, 'TRANS': 80} Chain: "V" Number of atoms: 923 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 923 Classifications: {'peptide': 114} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 105} Chain: "W" Number of atoms: 982 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 982 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 6, 'TRANS': 109} 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: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1157 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "a" Number of atoms: 569 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 569 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 3, 'TRANS': 66} 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: 414 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 414 Classifications: {'peptide': 49} Link IDs: {'PTRANS': 3, 'TRANS': 45} Chain: "d" Number of atoms: 999 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 999 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 9, 'TRANS': 110} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'AME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "e" Number of atoms: 825 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 825 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "f" Number of atoms: 492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 492 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 2, 'TRANS': 54} Chain: "g" Number of atoms: 846 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 846 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 8, 'TRANS': 92} 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: 1097 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1097 Classifications: {'peptide': 127} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 113} 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: 653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 653 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 3, 'TRANS': 77} Chain: "l" Number of atoms: 1314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1314 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 20, 'TRANS': 135} Chain: "m" Number of atoms: 1067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1067 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 8, 'TRANS': 119} Chain: "n" Number of atoms: 1498 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 171, 1487 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 15, 'TRANS': 155} Conformer: "B" Number of residues, atoms: 171, 1487 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 15, 'TRANS': 155} bond proxies already assigned to first conformer: 1528 Chain: "o" Number of atoms: 1048 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 1048 Classifications: {'peptide': 122} Link IDs: {'PCIS': 2, 'PTRANS': 5, 'TRANS': 114} Chain: "p" Number of atoms: 1450 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1450 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 10, 'TRANS': 162} 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: 776 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 776 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 11, 'TRANS': 83} 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: 371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 371 Classifications: {'peptide': 44} Link IDs: {'PTRANS': 3, 'TRANS': 40} Chain: "A" Number of atoms: 139 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 139 Unusual residues: {'3PE': 2, 'PC1': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 17 Chain: "B" Number of atoms: 59 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 59 Unusual residues: {'PC1': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 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: 130 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 130 Unusual residues: {'3PE': 2, 'GOL': 1, 'LMT': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 13 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: 95 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 95 Unusual residues: {'3PE': 1, 'PC1': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "K" 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: "L" Number of atoms: 173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 173 Unusual residues: {'3PE': 2, 'CDL': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 29 Chain: "M" Number of atoms: 240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 240 Unusual residues: {'3PE': 3, 'PC1': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 21 Chain: "N" Number of atoms: 223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 223 Unusual residues: {'3PE': 2, 'CDL': 1, 'PC1': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 33 Chain: "O" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 55 Unusual residues: {' MG': 1, '3PE': 1, 'GTP': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 29 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: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 93 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 7 Chain: "Y" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 231 Unusual residues: {'3PE': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 24 Chain: "Z" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'3PE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "b" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 33 Unusual residues: {'3PE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 18 Chain: "d" Number of atoms: 203 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 203 Unusual residues: {'3PE': 2, 'CDL': 1, 'PC1': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 53 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 53 Chain: "h" Number of atoms: 161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 161 Unusual residues: {'3PE': 2, 'CDL': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 41 Unresolved non-hydrogen dihedrals: 41 Chain: "i" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 29 Unusual residues: {'CHD': 1} Classifications: {'undetermined': 1} Chain: "j" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 44 Unusual residues: {'3PE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 7 Chain: "m" Number of atoms: 86 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 86 Unusual residues: {'3PE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 16 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: "r" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 64 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 36 Chain: "A" Number of atoms: 19 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 19 Classifications: {'water': 19} Link IDs: {None: 18} Chain: "B" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 72 Classifications: {'water': 72} Link IDs: {None: 71} Chain: "C" Number of atoms: 145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 145 Classifications: {'water': 145} Link IDs: {None: 144} Chain: "D" Number of atoms: 205 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 205 Classifications: {'water': 205} Link IDs: {None: 204} Chain: "E" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 58 Classifications: {'water': 58} Link IDs: {None: 57} Chain: "F" Number of atoms: 101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 101 Classifications: {'water': 101} Link IDs: {None: 100} Chain: "G" Number of atoms: 293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 293 Classifications: {'water': 293} Link IDs: {None: 292} Chain: "H" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 93 Classifications: {'water': 93} Link IDs: {None: 92} Chain: "I" Number of atoms: 113 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 113 Classifications: {'water': 113} Link IDs: {None: 112} Chain: "J" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 25 Classifications: {'water': 25} Link IDs: {None: 24} Chain: "K" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 21 Classifications: {'water': 21} Link IDs: {None: 20} Chain: "L" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 168 Classifications: {'water': 168} Link IDs: {None: 167} Chain: "M" Number of atoms: 166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 166 Classifications: {'water': 166} Link IDs: {None: 165} Chain: "N" Number of atoms: 105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 105 Classifications: {'water': 105} Link IDs: {None: 104} Chain: "O" Number of atoms: 59 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 59 Classifications: {'water': 59} Link IDs: {None: 58} Chain: "P" Number of atoms: 75 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 75 Classifications: {'water': 75} Link IDs: {None: 74} Chain: "Q" Number of atoms: 105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 105 Classifications: {'water': 105} Link IDs: {None: 104} Chain: "R" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 58 Classifications: {'water': 58} Link IDs: {None: 57} Chain: "S" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 7 Classifications: {'water': 7} Link IDs: {None: 6} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "U" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 34, 34 Classifications: {'water': 34} Link IDs: {None: 33} Chain: "V" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 25 Classifications: {'water': 25} Link IDs: {None: 24} Chain: "W" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 27 Classifications: {'water': 27} Link IDs: {None: 26} Chain: "X" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 43 Classifications: {'water': 43} Link IDs: {None: 42} Chain: "Y" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 7 Classifications: {'water': 7} Link IDs: {None: 6} Chain: "Z" Number of atoms: 59 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 59 Classifications: {'water': 59} Link IDs: {None: 58} Chain: "a" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 24 Classifications: {'water': 24} Link IDs: {None: 23} Chain: "b" Number of atoms: 17 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 17 Classifications: {'water': 17} Link IDs: {None: 16} Chain: "c" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "d" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 34, 34 Classifications: {'water': 34} Link IDs: {None: 33} Chain: "e" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "f" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 6 Classifications: {'water': 6} Link IDs: {None: 5} Chain: "g" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 30 Classifications: {'water': 30} Link IDs: {None: 29} Chain: "h" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 62 Classifications: {'water': 62} Link IDs: {None: 61} Chain: "i" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 30 Classifications: {'water': 30} Link IDs: {None: 29} Chain: "j" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "k" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "l" Number of atoms: 73 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 73 Classifications: {'water': 73} Link IDs: {None: 72} Chain: "m" Number of atoms: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 38 Classifications: {'water': 38} Link IDs: {None: 37} Chain: "n" Number of atoms: 88 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 88 Classifications: {'water': 88} Link IDs: {None: 87} Chain: "o" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 47, 47 Classifications: {'water': 47} Link IDs: {None: 46} Chain: "p" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 61 Classifications: {'water': 61} Link IDs: {None: 60} Chain: "q" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 55 Classifications: {'water': 55} Link IDs: {None: 54} Chain: "r" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 44 Classifications: {'water': 44} Link IDs: {None: 43} Chain: "s" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 14 Classifications: {'water': 14} Link IDs: {None: 13} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 1605 SG CYS B 119 97.372 94.127 205.733 1.00 21.43 S ATOM 1835 SG CYS B 149 95.200 91.817 210.466 1.00 20.52 S ATOM 1101 SG CYS B 54 91.779 90.585 204.897 1.00 25.15 S ATOM 1107 SG CYS B 55 91.451 96.317 207.740 1.00 24.91 S ATOM 8087 SG CYS E 103 116.010 46.541 261.853 1.00 40.72 S ATOM 8121 SG CYS E 108 114.413 43.892 263.859 1.00 41.46 S ATOM 8401 SG CYS E 144 118.182 43.112 258.537 1.00 38.46 S ATOM 8424 SG CYS E 148 116.927 40.441 259.658 1.00 42.52 S ATOM 11659 SG CYS F 362 120.592 52.552 237.947 1.00 24.16 S ATOM 11679 SG CYS F 365 117.783 52.132 242.870 1.00 25.86 S ATOM 12003 SG CYS F 405 122.267 47.578 242.061 1.00 27.48 S ATOM 11640 SG CYS F 359 124.274 53.516 243.398 1.00 27.66 S ATOM 13100 SG CYS G 114 116.936 71.017 228.521 1.00 21.01 S ATOM 13039 SG CYS G 105 111.032 73.489 230.319 1.00 20.47 S ATOM 13060 SG CYS G 108 116.719 75.978 232.368 1.00 20.71 S ATOM 13432 SG CYS G 156 125.292 64.933 233.197 1.00 22.31 S ATOM 13409 SG CYS G 153 122.710 67.360 238.934 1.00 21.65 S ATOM 13456 SG CYS G 159 128.816 68.212 237.333 1.00 24.93 S ATOM 13786 SG CYS G 203 124.314 70.915 233.508 1.00 23.02 S ATOM 12545 SG CYS G 41 125.632 58.041 231.106 1.00 22.51 S ATOM 12631 SG CYS G 52 121.779 58.533 230.195 1.00 22.23 S ATOM 12656 SG CYS G 55 123.228 54.026 226.971 1.00 24.74 S ATOM 12757 SG CYS G 69 126.557 54.721 227.970 1.00 25.50 S ATOM 21045 SG CYS I 119 98.364 86.014 216.633 1.00 18.70 S ATOM 21019 SG CYS I 116 98.749 92.604 217.300 1.00 18.94 S ATOM 21066 SG CYS I 122 99.969 88.289 221.969 1.00 19.04 S ATOM 20793 SG CYS I 87 104.022 88.854 216.693 1.00 18.77 S ATOM 21095 SG CYS I 126 102.702 85.165 229.447 1.00 20.38 S ATOM 20724 SG CYS I 77 107.684 89.424 230.319 1.00 21.49 S ATOM 20766 SG CYS I 83 105.951 87.634 224.465 1.00 19.55 S ATOM 20743 SG CYS I 80 108.142 83.030 228.038 1.00 21.02 S ATOM 41587 SG CYS R 59 104.604 81.004 244.775 1.00 28.66 S ATOM 41765 SG CYS R 84 107.696 81.695 242.574 1.00 29.02 S ATOM 41787 SG CYS R 87 105.338 84.336 243.368 1.00 27.34 S Residues with excluded nonbonded symmetry interactions: 3 residue: pdb=" N AHIS F 356 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS F 356 " occ=0.50 residue: pdb=" N AHIS H 287 " occ=0.50 ... (18 atoms not shown) pdb=" NE2BHIS H 287 " occ=0.50 residue: pdb=" N AARG n 134 " occ=0.50 ... (20 atoms not shown) pdb=" NH2BARG n 134 " occ=0.50 Time building chain proxies: 32.40, per 1000 atoms: 0.45 Number of scatterers: 71639 At special positions: 0 Unit cell: (185.901, 201.642, 294.593, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 9 Type Number sf(0) Zn 1 29.99 Fe 28 26.01 K 1 19.00 S 470 16.00 P 57 15.00 Mg 1 11.99 O 15114 8.00 N 11295 7.00 C 44672 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=2.04 Simple disulfide: pdb=" SG CYS Y 17 " - pdb=" SG CYS Y 74 " 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=2.03 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=2.03 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: 24.70 Conformation dependent library (CDL) restraints added in 10.1 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES E 301 " pdb="FE1 FES E 301 " - pdb=" SG CYS E 108 " pdb="FE1 FES E 301 " - pdb=" SG CYS E 103 " 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="FE1 FES G 803 " - pdb=" SG CYS G 41 " pdb="FE2 FES G 803 " - pdb=" SG CYS G 69 " pdb="FE2 FES G 803 " - pdb=" SG CYS G 55 " pdb=" SF4 B 201 " pdb="FE2 SF4 B 201 " - pdb=" SG CYS B 149 " pdb="FE1 SF4 B 201 " - pdb=" SG CYS B 119 " pdb="FE4 SF4 B 201 " - pdb=" SG CYS B 55 " pdb="FE3 SF4 B 201 " - pdb=" SG CYS B 54 " pdb=" SF4 F 501 " pdb="FE2 SF4 F 501 " - pdb=" SG CYS F 365 " pdb="FE4 SF4 F 501 " - pdb=" SG CYS F 359 " pdb="FE1 SF4 F 501 " - pdb=" SG CYS F 362 " pdb="FE3 SF4 F 501 " - pdb=" SG CYS F 405 " pdb=" SF4 G 801 " pdb="FE3 SF4 G 801 " - pdb=" NE2 HIS G 101 " pdb="FE4 SF4 G 801 " - pdb=" SG CYS G 108 " pdb="FE1 SF4 G 801 " - pdb=" SG CYS G 114 " pdb="FE2 SF4 G 801 " - pdb=" SG CYS G 105 " pdb=" SF4 G 802 " pdb="FE4 SF4 G 802 " - pdb=" SG CYS G 203 " pdb="FE2 SF4 G 802 " - pdb=" SG CYS G 153 " pdb="FE3 SF4 G 802 " - pdb=" SG CYS G 159 " pdb="FE1 SF4 G 802 " - pdb=" SG CYS G 156 " pdb=" SF4 I 201 " pdb="FE2 SF4 I 201 " - pdb=" SG CYS I 116 " pdb="FE3 SF4 I 201 " - pdb=" SG CYS I 122 " pdb="FE4 SF4 I 201 " - pdb=" SG CYS I 87 " pdb="FE1 SF4 I 201 " - pdb=" SG CYS I 119 " pdb=" SF4 I 202 " pdb="FE3 SF4 I 202 " - pdb=" SG CYS I 83 " pdb="FE2 SF4 I 202 " - pdb=" SG CYS I 77 " pdb="FE4 SF4 I 202 " - pdb=" SG CYS I 80 " pdb="FE1 SF4 I 202 " - pdb=" SG CYS I 126 " 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 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15532 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 359 helices and 30 sheets defined 53.9% alpha, 4.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.33 Creating SS restraints... Processing helix chain 'A' and resid 3 through 27 Proline residue: A 25 - end of helix Processing helix chain 'A' and resid 53 through 80 Proline residue: A 74 - end of helix removed outlier: 5.509A pdb=" N TRP A 77 " --> pdb=" O LEU A 73 " (cutoff:3.500A) removed outlier: 4.419A 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 26 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 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 168 Processing helix chain 'B' and resid 172 through 178 Processing helix chain 'C' and resid 16 through 32 Processing helix chain 'C' and resid 54 through 66 removed outlier: 4.753A pdb=" N ILE C 58 " --> pdb=" O ASP C 55 " (cutoff:3.500A) Proline residue: C 59 - end of helix Processing helix chain 'C' and resid 125 through 138 removed outlier: 3.910A pdb=" N TRP C 129 " --> pdb=" O ALA C 126 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N MET C 137 " --> pdb=" O ILE C 134 " (cutoff:3.500A) removed outlier: 3.868A 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: 3.918A pdb=" N GLN D 13 " --> pdb=" O GLU D 9 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N TYR D 14 " --> pdb=" O TRP D 10 " (cutoff:3.500A) Processing helix chain 'D' and resid 23 through 25 No H-bonds generated for 'chain 'D' and resid 23 through 25' Processing helix chain 'D' and resid 87 through 93 removed outlier: 3.846A pdb=" N GLU D 92 " --> pdb=" O GLU D 88 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N TYR D 93 " --> pdb=" O LYS D 89 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 105 Proline residue: D 101 - end of helix removed outlier: 3.979A pdb=" N ASP D 104 " --> pdb=" O LEU D 100 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ARG D 105 " --> pdb=" O PRO D 101 " (cutoff:3.500A) Processing helix chain 'D' and resid 111 through 126 Processing helix chain 'D' and resid 132 through 161 removed outlier: 3.707A pdb=" N ILE D 161 " --> pdb=" O HIS D 157 " (cutoff:3.500A) Processing helix chain 'D' and resid 165 through 185 removed outlier: 3.782A pdb=" N GLU D 173 " --> pdb=" O TRP D 169 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE D 180 " --> pdb=" O LYS D 176 " (cutoff:3.500A) Processing helix chain 'D' and resid 207 through 229 removed outlier: 3.780A pdb=" N ASN D 217 " --> pdb=" O GLU D 213 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N SER D 219 " --> pdb=" O SER D 215 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LEU D 220 " --> pdb=" O LYS D 216 " (cutoff:3.500A) removed outlier: 3.578A 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: 4.500A 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 352 Processing helix chain 'D' and resid 394 through 406 removed outlier: 3.544A pdb=" N LEU D 402 " --> pdb=" O HIS D 398 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ASP D 403 " --> pdb=" O LEU D 399 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N LYS D 404 " --> pdb=" O ALA D 400 " (cutoff:3.500A) Processing helix chain 'D' and resid 411 through 421 removed outlier: 3.873A pdb=" N VAL D 415 " --> pdb=" O LEU D 411 " (cutoff:3.500A) removed outlier: 3.709A 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: 3.714A pdb=" N ASN E 37 " --> pdb=" O ALA E 33 " (cutoff:3.500A) Processing helix chain 'E' and resid 43 through 58 removed outlier: 4.384A pdb=" N LEU E 48 " --> pdb=" O ALA E 45 " (cutoff:3.500A) Proline residue: E 49 - end of helix removed outlier: 3.635A pdb=" N GLN E 57 " --> pdb=" O ALA E 54 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN E 58 " --> pdb=" O GLN E 55 " (cutoff:3.500A) Processing helix chain 'E' and resid 63 through 73 Processing helix chain 'E' and resid 77 through 86 removed outlier: 3.721A pdb=" N VAL E 83 " --> pdb=" O ARG E 79 " (cutoff:3.500A) 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 177 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 38 Processing helix chain 'F' and resid 45 through 51 Processing helix chain 'F' and resid 53 through 63 Processing helix chain 'F' and resid 75 through 82 removed outlier: 3.643A pdb=" N PHE F 81 " --> pdb=" O LEU F 77 " (cutoff:3.500A) removed outlier: 4.630A 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 244 Processing helix chain 'F' and resid 276 through 283 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: 4.163A pdb=" N ASP F 370 " --> pdb=" O ARG F 366 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG F 381 " --> pdb=" O ALA F 377 " (cutoff:3.500A) Processing helix chain 'F' and resid 386 through 399 removed outlier: 3.586A pdb=" N ASP F 390 " --> pdb=" O ALA F 387 " (cutoff:3.500A) Processing helix chain 'F' and resid 406 through 437 Proline residue: F 414 - end of helix removed outlier: 3.591A 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: 3.839A 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: 3.924A 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: 5.030A pdb=" N TYR G 271 " --> pdb=" O THR G 267 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ASP G 272 " --> pdb=" O ARG G 268 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N GLY G 273 " --> pdb=" O PHE G 269 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU G 274 " --> pdb=" O ALA G 270 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LYS G 275 " --> pdb=" O TYR G 271 " (cutoff:3.500A) Processing helix chain 'G' and resid 296 through 309 removed outlier: 3.558A pdb=" N SER G 309 " --> pdb=" O GLY G 305 " (cutoff:3.500A) 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: 3.548A 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 401 Processing helix chain 'G' and resid 426 through 434 removed outlier: 3.671A pdb=" N ILE G 432 " --> pdb=" O LEU G 429 " (cutoff:3.500A) Processing helix chain 'G' and resid 438 through 445 removed outlier: 3.548A pdb=" N LEU G 443 " --> pdb=" O SER G 440 " (cutoff:3.500A) Processing helix chain 'G' and resid 455 through 459 Processing helix chain 'G' and resid 463 through 478 Processing helix chain 'G' and resid 499 through 504 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 removed outlier: 3.524A pdb=" N VAL G 631 " --> pdb=" O PRO G 628 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 628 through 631' Processing helix chain 'G' and resid 642 through 649 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: 3.831A 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 56 Processing helix chain 'H' and resid 68 through 86 Proline residue: H 75 - end of helix removed outlier: 4.186A pdb=" N TRP H 86 " --> pdb=" O ALA H 82 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 123 removed outlier: 3.540A pdb=" N ALA H 112 " --> pdb=" O MET H 108 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N VAL H 113 " --> pdb=" O SER H 109 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N TYR H 114 " --> pdb=" O SER H 110 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N SER H 115 " --> pdb=" O LEU H 111 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ILE H 116 " --> pdb=" O ALA H 112 " (cutoff:3.500A) Processing helix chain 'H' and resid 126 through 157 removed outlier: 4.146A pdb=" N THR H 145 " --> pdb=" O SER H 141 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N MET H 156 " --> pdb=" O SER H 152 " (cutoff:3.500A) Processing helix chain 'H' and resid 162 through 168 removed outlier: 3.979A pdb=" N ILE H 166 " --> pdb=" O LEU H 162 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR H 167 " --> pdb=" O SER H 163 " (cutoff:3.500A) Processing helix chain 'H' and resid 174 through 192 Proline residue: H 180 - end of helix Processing helix chain 'H' and resid 200 through 202 No H-bonds generated for 'chain 'H' and resid 200 through 202' Processing helix chain 'H' and resid 220 through 242 Processing helix chain 'H' and resid 252 through 274 Processing helix chain 'H' and resid 282 through 291 Processing helix chain 'H' and resid 293 through 310 Proline residue: H 308 - end of helix Processing helix chain 'I' and resid 14 through 26 Processing helix chain 'I' and resid 28 through 42 removed outlier: 3.546A pdb=" N PHE I 42 " --> pdb=" O LEU I 38 " (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: 5.555A pdb=" N ALA I 163 " --> pdb=" O ASP I 159 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N GLU I 164 " --> pdb=" O LYS I 160 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA I 167 " --> pdb=" O ALA I 163 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N LEU I 174 " --> pdb=" O GLN I 170 " (cutoff:3.500A) removed outlier: 6.028A 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: 3.525A pdb=" N PHE J 47 " --> pdb=" O ILE J 43 " (cutoff:3.500A) Processing helix chain 'J' and resid 50 through 59 Processing helix chain 'J' and resid 64 through 75 Processing helix chain 'J' and resid 87 through 109 Processing helix chain 'J' and resid 124 through 127 removed outlier: 3.587A pdb=" N ILE J 127 " --> pdb=" O ASP J 124 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 124 through 127' Processing helix chain 'J' and resid 138 through 147 removed outlier: 4.002A pdb=" N LEU J 146 " --> pdb=" O GLY J 142 " (cutoff:3.500A) removed outlier: 4.890A 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: 3.785A 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: 3.758A pdb=" N MET K 58 " --> pdb=" O LEU K 55 " (cutoff:3.500A) Proline residue: K 60 - end of helix removed outlier: 3.659A 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 21 removed outlier: 3.920A pdb=" N LEU L 12 " --> pdb=" O SER L 8 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU L 15 " --> pdb=" O THR L 11 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR L 16 " --> pdb=" O LEU L 12 " (cutoff:3.500A) Proline residue: L 18 - end of helix Processing helix chain 'L' and resid 32 through 57 removed outlier: 3.827A pdb=" N ILE L 49 " --> pdb=" O ILE L 45 " (cutoff:3.500A) Proline residue: L 50 - end of helix Processing helix chain 'L' and resid 84 through 107 Proline residue: L 91 - end of helix removed outlier: 3.682A 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: 3.556A pdb=" N GLY L 148 " --> pdb=" O TRP L 144 " (cutoff:3.500A) Processing helix chain 'L' and resid 162 through 193 removed outlier: 4.125A 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: 4.004A pdb=" N MET L 237 " --> pdb=" O LEU L 233 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N GLU L 238 " --> pdb=" O PRO L 234 " (cutoff:3.500A) Processing helix chain 'L' and resid 241 through 250 removed outlier: 4.498A pdb=" N SER L 249 " --> pdb=" O ALA L 245 " (cutoff:3.500A) Processing helix chain 'L' and resid 252 through 262 removed outlier: 4.119A pdb=" N GLY L 256 " --> pdb=" O VAL L 253 " (cutoff:3.500A) Processing helix chain 'L' and resid 264 through 269 removed outlier: 4.595A pdb=" N ASN L 269 " --> pdb=" O PRO L 265 " (cutoff:3.500A) Processing helix chain 'L' and resid 271 through 294 removed outlier: 4.364A 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: 3.923A pdb=" N PHE L 334 " --> pdb=" O CYS L 330 " (cutoff:3.500A) removed outlier: 3.754A 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 389 through 400 removed outlier: 5.068A pdb=" N LEU L 394 " --> pdb=" O TYR L 390 " (cutoff:3.500A) Processing helix chain 'L' and resid 406 through 430 removed outlier: 3.642A pdb=" N ALA L 420 " --> pdb=" O THR L 416 " (cutoff:3.500A) Processing helix chain 'L' and resid 448 through 469 removed outlier: 3.536A pdb=" N LEU L 457 " --> pdb=" O SER L 453 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N GLY L 465 " --> pdb=" O SER L 461 " (cutoff:3.500A) removed outlier: 5.166A 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: 4.146A 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: 3.815A pdb=" N MET L 533 " --> pdb=" O PRO L 530 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N HIS L 534 " --> pdb=" O THR L 531 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU L 536 " --> pdb=" O MET L 533 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ALA L 537 " --> pdb=" O HIS L 534 " (cutoff:3.500A) Proline residue: L 538 - end of helix removed outlier: 3.636A pdb=" N LEU L 542 " --> pdb=" O TYR L 539 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N SER L 543 " --> pdb=" O MET L 540 " (cutoff:3.500A) removed outlier: 3.513A 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 17 removed outlier: 4.191A 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: 3.978A pdb=" N ILE M 23 " --> pdb=" O ASN M 20 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N TRP M 24 " --> pdb=" O ASN M 21 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ASN M 26 " --> pdb=" O ILE M 23 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N SER M 27 " --> pdb=" O TRP M 24 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR M 28 " --> pdb=" O VAL M 25 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N HIS M 30 " --> pdb=" O SER M 27 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER M 31 " --> pdb=" O THR M 28 " (cutoff:3.500A) Processing helix chain 'M' and resid 60 through 80 Proline residue: M 64 - end of helix removed outlier: 3.564A 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: 4.532A pdb=" N LEU M 126 " --> pdb=" O PHE M 122 " (cutoff:3.500A) removed outlier: 4.263A 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: 3.688A pdb=" N PHE M 151 " --> pdb=" O TYR M 148 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N TYR M 152 " --> pdb=" O PHE M 149 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU M 154 " --> pdb=" O PHE M 151 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA M 155 " --> pdb=" O TYR M 152 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N LEU M 158 " --> pdb=" O ALA M 155 " (cutoff:3.500A) Proline residue: M 159 - end of helix removed outlier: 3.801A pdb=" N VAL M 171 " --> pdb=" O GLN M 168 " (cutoff:3.500A) Processing helix chain 'M' and resid 176 through 182 removed outlier: 3.730A pdb=" N TYR M 181 " --> pdb=" O LEU M 177 " (cutoff:3.500A) Processing helix chain 'M' and resid 190 through 206 removed outlier: 4.621A pdb=" N ALA M 202 " --> pdb=" O ALA M 198 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N PHE M 203 " --> pdb=" O CYS M 199 " (cutoff:3.500A) Processing helix chain 'M' and resid 214 through 222 removed outlier: 3.884A pdb=" N LYS M 218 " --> pdb=" O LEU M 214 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL M 221 " --> pdb=" O PRO M 217 " (cutoff:3.500A) Processing helix chain 'M' and resid 225 through 233 Processing helix chain 'M' and resid 235 through 249 removed outlier: 4.152A pdb=" N GLY M 239 " --> pdb=" O LEU M 235 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLY M 240 " --> pdb=" O LEU M 236 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N LEU M 248 " --> pdb=" O LEU M 244 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N ILE M 249 " --> pdb=" O ARG M 245 " (cutoff:3.500A) Processing helix chain 'M' and resid 253 through 257 removed outlier: 3.717A pdb=" N MET M 257 " --> pdb=" O THR M 254 " (cutoff:3.500A) Processing helix chain 'M' and resid 259 through 278 removed outlier: 3.881A pdb=" N ILE M 270 " --> pdb=" O LEU M 266 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU M 277 " --> pdb=" O SER M 273 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ARG M 278 " --> pdb=" O SER M 274 " (cutoff:3.500A) Processing helix chain 'M' and resid 282 through 303 removed outlier: 3.502A pdb=" N VAL M 291 " --> pdb=" O ALA M 287 " (cutoff:3.500A) removed outlier: 3.825A 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: 3.515A pdb=" N ASN M 333 " --> pdb=" O LEU M 329 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG M 336 " --> pdb=" O SER M 332 " (cutoff:3.500A) Processing helix chain 'M' and resid 348 through 351 No H-bonds generated for 'chain 'M' and resid 348 through 351' Processing helix chain 'M' and resid 353 through 366 Processing helix chain 'M' and resid 373 through 388 Processing helix chain 'M' and resid 390 through 415 removed outlier: 3.591A pdb=" N MET M 396 " --> pdb=" O ILE M 393 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL M 398 " --> pdb=" O LEU M 395 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N THR M 403 " --> pdb=" O MET M 400 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N SER M 407 " --> pdb=" O ALA M 404 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU M 408 " --> pdb=" O LEU M 405 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET M 410 " --> pdb=" O SER M 407 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N MET M 413 " --> pdb=" O MET M 410 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N THR M 414 " --> pdb=" O LEU M 411 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLN M 415 " --> pdb=" O ILE M 412 " (cutoff:3.500A) Processing helix chain 'M' and resid 431 through 454 removed outlier: 3.596A pdb=" N HIS M 440 " --> pdb=" O LEU M 436 " (cutoff:3.500A) Proline residue: M 443 - end of helix removed outlier: 3.893A pdb=" N THR M 448 " --> pdb=" O LEU M 444 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LEU M 449 " --> pdb=" O LEU M 445 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ASN M 450 " --> pdb=" O LEU M 446 " (cutoff:3.500A) Proline residue: M 451 - end of helix removed outlier: 5.001A 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 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: 3.933A 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: 4.214A pdb=" N ALA N 137 " --> pdb=" O GLN N 134 " (cutoff:3.500A) Proline residue: N 138 - end of helix removed outlier: 3.568A pdb=" N TYR N 143 " --> pdb=" O SER N 140 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE N 145 " --> pdb=" O LEU N 142 " (cutoff:3.500A) removed outlier: 4.485A 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: 3.683A pdb=" N LEU N 170 " --> pdb=" O GLY N 166 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ASN N 171 " --> pdb=" O TRP N 167 " (cutoff:3.500A) Processing helix chain 'N' and resid 175 through 194 removed outlier: 3.702A pdb=" N TRP N 189 " --> pdb=" O ALA N 185 " (cutoff:3.500A) Processing helix chain 'N' and resid 198 through 221 Processing helix chain 'N' and resid 227 through 235 removed outlier: 3.794A pdb=" N HIS N 232 " --> pdb=" O LEU N 228 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N THR N 233 " --> pdb=" O SER N 229 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N TRP N 234 " --> pdb=" O LEU N 230 " (cutoff:3.500A) removed outlier: 5.634A 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 Processing helix chain 'N' and resid 277 through 300 removed outlier: 3.753A pdb=" N LEU N 287 " --> pdb=" O ALA N 283 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N LEU N 288 " --> pdb=" O ILE N 284 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ASN N 289 " --> pdb=" O THR N 285 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU N 296 " --> pdb=" O PHE N 292 " (cutoff:3.500A) Processing helix chain 'N' and resid 309 through 316 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: 3.517A 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 Processing helix chain 'O' and resid 146 through 162 removed outlier: 3.550A pdb=" N VAL O 158 " --> pdb=" O GLN O 154 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N CYS O 161 " --> pdb=" O LYS O 157 " (cutoff:3.500A) removed outlier: 5.547A 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: 3.815A pdb=" N GLU O 216 " --> pdb=" O PRO O 212 " (cutoff:3.500A) Processing helix chain 'O' and resid 225 through 229 removed outlier: 3.655A pdb=" N GLN O 229 " --> pdb=" O ALA O 225 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 225 through 229' Processing helix chain 'O' and resid 231 through 240 Processing helix chain 'O' and resid 247 through 250 Processing helix chain 'O' and resid 253 through 264 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: 3.867A 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 297 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 29 through 40 removed outlier: 3.961A pdb=" N TYR P 33 " --> pdb=" O PHE P 29 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 62 removed outlier: 5.011A 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 123 Processing helix chain 'P' and resid 144 through 159 Processing helix chain 'P' and resid 179 through 185 Processing helix chain 'P' and resid 207 through 218 Processing helix chain 'P' and resid 221 through 223 No H-bonds generated for 'chain 'P' and resid 221 through 223' Processing helix chain 'P' and resid 238 through 248 Processing helix chain 'P' and resid 260 through 272 removed outlier: 3.611A pdb=" N TRP P 265 " --> pdb=" O PHE P 261 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ILE P 266 " --> pdb=" O ALA P 262 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLY P 267 " --> pdb=" O TYR P 263 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE P 272 " --> pdb=" O ARG P 268 " (cutoff:3.500A) Processing helix chain 'P' and resid 281 through 287 Processing helix chain 'P' and resid 301 through 303 No H-bonds generated for 'chain 'P' and resid 301 through 303' Processing helix chain 'P' and resid 310 through 312 No H-bonds generated for 'chain 'P' and resid 310 through 312' Processing helix chain 'P' and resid 314 through 321 removed outlier: 5.527A pdb=" N ARG P 320 " --> pdb=" O GLU P 316 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N HIS P 321 " --> pdb=" O VAL P 317 " (cutoff:3.500A) Processing helix chain 'Q' and resid 20 through 22 No H-bonds generated for 'chain 'Q' and resid 20 through 22' Processing helix chain 'Q' and resid 27 through 31 removed outlier: 4.062A 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 119 through 122 Processing helix chain 'R' and resid 23 through 28 Processing helix chain 'R' and resid 40 through 46 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: 5.055A pdb=" N GLY S 31 " --> pdb=" O GLY S 28 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ARG S 39 " --> pdb=" O ILE S 36 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N TYR S 40 " --> pdb=" O GLU S 37 " (cutoff:3.500A) removed outlier: 5.335A 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 58 Processing helix chain 'T' and resid 64 through 69 removed outlier: 4.492A pdb=" N LYS T 69 " --> pdb=" O ILE T 65 " (cutoff:3.500A) Processing helix chain 'T' and resid 73 through 83 Processing helix chain 'U' and resid 8 through 21 removed outlier: 3.523A pdb=" N LEU U 21 " --> pdb=" O TYR U 17 " (cutoff:3.500A) Processing helix chain 'U' and resid 27 through 29 No H-bonds generated for 'chain 'U' and resid 27 through 29' Processing helix chain 'U' and resid 44 through 58 Processing helix chain 'U' and resid 64 through 69 removed outlier: 4.610A 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: 4.126A 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 removed outlier: 3.513A pdb=" N GLU V 69 " --> pdb=" O LYS V 65 " (cutoff:3.500A) Processing helix chain 'V' and resid 76 through 96 removed outlier: 3.730A pdb=" N GLN V 95 " --> pdb=" O ARG V 91 " (cutoff:3.500A) Processing helix chain 'W' and resid 25 through 49 removed outlier: 3.510A 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: 4.141A 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: 4.390A 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 10 through 12 No H-bonds generated for 'chain 'X' and resid 10 through 12' Processing helix chain 'X' and resid 21 through 34 removed outlier: 4.768A pdb=" N HIS X 29 " --> pdb=" O LYS X 25 " (cutoff:3.500A) removed outlier: 5.644A 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 76 removed outlier: 4.168A pdb=" N LEU X 56 " --> pdb=" O ARG X 53 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N GLU X 57 " --> pdb=" O ARG X 54 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLN X 64 " --> pdb=" O LEU X 61 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N CYS X 65 " --> pdb=" O VAL X 62 " (cutoff:3.500A) Processing helix chain 'X' and resid 78 through 90 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 'X' and resid 123 through 125 No H-bonds generated for 'chain 'X' and resid 123 through 125' 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 79 Processing helix chain 'Y' and resid 86 through 104 Processing helix chain 'Y' and resid 107 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 125 Processing helix chain 'Z' and resid 130 through 138 Processing helix chain 'a' and resid 2 through 30 Proline residue: a 7 - end of helix removed outlier: 3.559A pdb=" N ILE a 18 " --> pdb=" O CYS a 15 " (cutoff:3.500A) Proline residue: a 19 - end of helix removed outlier: 3.566A pdb=" N ALA a 22 " --> pdb=" O PRO a 19 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR a 23 " --> pdb=" O GLY a 20 " (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 3 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 47 removed outlier: 3.613A pdb=" N LEU b 42 " --> pdb=" O THR b 38 " (cutoff:3.500A) Processing helix chain 'b' and resid 78 through 82 Processing helix chain 'c' and resid 14 through 45 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: 3.673A 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: 4.149A 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 6 through 33 removed outlier: 6.012A pdb=" N VAL f 12 " --> pdb=" O ARG f 8 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N HIS f 13 " --> pdb=" O ASP f 9 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N VAL f 14 " --> pdb=" O HIS f 10 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N LEU f 15 " --> pdb=" O TRP f 11 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N VAL f 16 " --> pdb=" O VAL f 12 " (cutoff:3.500A) Proline residue: f 17 - end of helix removed outlier: 3.655A pdb=" N LYS f 33 " --> pdb=" O LYS f 29 " (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 69 through 78 Processing helix chain 'g' and resid 83 through 103 removed outlier: 3.875A pdb=" N GLN g 86 " --> pdb=" O TYR g 83 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N GLU g 87 " --> pdb=" O ARG g 84 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N TRP g 88 " --> pdb=" O MET g 85 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG g 100 " --> pdb=" O VAL g 97 " (cutoff:3.500A) removed outlier: 3.807A 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: 4.105A 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: 3.612A 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 41 through 51 removed outlier: 3.521A pdb=" N PHE i 45 " --> pdb=" O PRO i 41 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TRP i 46 " --> pdb=" O VAL i 42 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS i 48 " --> pdb=" O ARG i 44 " (cutoff:3.500A) Processing helix chain 'i' and resid 57 through 73 removed outlier: 3.929A pdb=" N TYR i 61 " --> pdb=" O LYS i 57 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LYS i 62 " --> pdb=" O ASN i 58 " (cutoff:3.500A) Processing helix chain 'i' and resid 75 through 87 Processing helix chain 'j' and resid 19 through 46 removed outlier: 7.337A pdb=" N ASP j 45 " --> pdb=" O TRP j 41 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N ALA j 46 " --> pdb=" O HIS j 42 " (cutoff:3.500A) 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: 3.504A pdb=" N ALA k 37 " --> pdb=" O GLU k 33 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ARG k 38 " --> pdb=" O LYS k 34 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 52 removed outlier: 4.713A pdb=" N TRP k 50 " --> pdb=" O ARG k 46 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N ARG k 51 " --> pdb=" O ASN k 47 " (cutoff:3.500A) removed outlier: 4.243A 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 90 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 21 No H-bonds generated for 'chain 'm' and resid 19 through 21' Processing helix chain 'm' and resid 26 through 50 removed outlier: 3.731A 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 73 through 78 Proline residue: m 77 - end of helix No H-bonds generated for 'chain 'm' and resid 73 through 78' Processing helix chain 'm' and resid 83 through 116 Proline residue: m 96 - end of helix Processing helix chain 'n' and resid 11 through 30 Processing helix chain 'n' and resid 33 through 50 removed outlier: 3.948A pdb=" N HIS n 50 " --> pdb=" O ARG n 46 " (cutoff:3.500A) 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: 3.882A pdb=" N MET n 113 " --> pdb=" O SER n 109 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N TYR n 114 " --> pdb=" O GLU n 110 " (cutoff:3.500A) Proline residue: n 115 - end of helix removed outlier: 4.704A pdb=" N GLU n 133 " --> pdb=" O ARG n 129 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N AARG 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 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 120 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: 3.511A pdb=" N GLU p 86 " --> pdb=" O LEU p 82 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLY p 117 " --> pdb=" O GLN p 113 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N GLU p 118 " --> pdb=" O GLN p 114 " (cutoff:3.500A) removed outlier: 7.277A pdb=" N SER p 119 " --> pdb=" O ARG p 115 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N HIS p 120 " --> pdb=" O GLU p 116 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N ARG p 121 " --> pdb=" O GLY p 117 " (cutoff:3.500A) removed outlier: 6.248A 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 173 Processing helix chain 'q' and resid 2 through 16 removed outlier: 3.742A pdb=" N VAL q 14 " --> pdb=" O GLY q 10 " (cutoff:3.500A) Processing helix chain 'q' and resid 20 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: 4.208A 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 59 through 61 No H-bonds generated for 'chain 'r' and resid 59 through 61' Processing helix chain 's' and resid 42 through 45 Processing helix chain 's' and resid 50 through 61 removed outlier: 4.697A pdb=" N LYS s 60 " --> pdb=" O LEU s 56 " (cutoff:3.500A) removed outlier: 5.048A 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: 6.528A pdb=" N VAL B 85 " --> pdb=" O MET B 48 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N PHE B 50 " --> pdb=" O VAL B 85 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N ILE B 87 " --> pdb=" O PHE B 50 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N TYR B 112 " --> pdb=" O MET B 86 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N VAL B 88 " --> pdb=" O TYR B 112 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N VAL B 114 " --> pdb=" O VAL B 88 " (cutoff:3.500A) removed outlier: 6.387A 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: 6.796A pdb=" N ASN C 95 " --> pdb=" O ALA C 76 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N LEU C 78 " --> pdb=" O VAL C 93 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N VAL C 93 " --> pdb=" O LEU C 78 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ALA C 80 " --> pdb=" O GLU C 91 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N GLU C 91 " --> pdb=" O ALA C 80 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N LEU C 48 " --> pdb=" O ARG C 104 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N TYR C 110 " --> pdb=" O ILE C 52 " (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 46 through 51 removed outlier: 3.691A pdb=" N ARG D 63 " --> pdb=" O HIS D 79 " (cutoff:3.500A) removed outlier: 6.227A pdb=" N SER D 69 " --> pdb=" O VAL D 73 " (cutoff:3.500A) removed outlier: 5.383A 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: 6.603A pdb=" N TYR E 98 " --> pdb=" O THR E 138 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N ILE E 140 " --> pdb=" O TYR E 98 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N ILE E 100 " --> pdb=" O ILE E 140 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N VAL E 142 " --> pdb=" O ILE E 100 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N VAL E 102 " --> pdb=" O VAL E 142 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'F' and resid 219 through 224 removed outlier: 6.376A pdb=" N ALA F 133 " --> pdb=" O LEU F 93 " (cutoff:3.500A) removed outlier: 7.646A pdb=" N VAL F 95 " --> pdb=" O ALA F 133 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N TYR F 135 " --> pdb=" O VAL F 95 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N ALA F 97 " --> pdb=" O TYR F 135 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N TYR F 137 " --> pdb=" O ALA F 97 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N ASP F 174 " --> pdb=" O ALA F 134 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N ILE F 136 " --> pdb=" O ASP F 174 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N PHE F 176 " --> pdb=" O ILE F 136 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N ILE F 138 " --> pdb=" O PHE F 176 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N VAL F 178 " --> pdb=" O ILE F 138 " (cutoff:3.500A) 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: 3.516A pdb=" N ARG G 249 " --> pdb=" O SER G 241 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N ARG G 243 " --> pdb=" O VAL G 247 " (cutoff:3.500A) removed outlier: 5.543A 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 343 through 345 removed outlier: 8.511A pdb=" N CYS G 344 " --> pdb=" O VAL G 315 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N ALA G 317 " --> pdb=" O CYS G 344 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N MET G 521 " --> pdb=" O ALA G 316 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N ILE G 318 " --> pdb=" O MET G 521 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N PHE G 523 " --> pdb=" O ILE G 318 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N PHE G 542 " --> pdb=" O LEU G 522 " (cutoff:3.500A) removed outlier: 7.345A pdb=" N LEU G 524 " --> pdb=" O PHE G 542 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N VAL G 544 " --> pdb=" O LEU G 524 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N VAL G 559 " --> pdb=" O TYR G 545 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N GLY G 547 " --> pdb=" O VAL G 559 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N LEU G 561 " --> pdb=" O GLY G 547 " (cutoff:3.500A) No H-bonds generated for sheet with id= N Processing sheet with id= O, first strand: chain 'G' and resid 490 through 493 removed outlier: 8.105A pdb=" N ASN G 491 " --> pdb=" O PRO G 449 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N VAL G 451 " --> pdb=" O ASN G 491 " (cutoff:3.500A) removed outlier: 7.163A pdb=" N LEU G 493 " --> pdb=" O VAL G 451 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N LEU G 453 " --> pdb=" O LEU G 493 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N VAL G 376 " --> pdb=" O MET G 450 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ILE G 452 " --> pdb=" O VAL G 376 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU G 378 " --> pdb=" O ILE G 452 " (cutoff:3.500A) removed outlier: 7.575A pdb=" N GLY G 454 " --> pdb=" O LEU G 378 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N VAL G 380 " --> pdb=" O GLY G 454 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LYS G 405 " --> pdb=" O VAL G 377 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N LEU G 379 " --> pdb=" O LYS G 405 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ALA G 407 " --> pdb=" O LEU G 379 " (cutoff:3.500A) removed outlier: 6.506A 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: 5.915A pdb=" N GLU I 97 " --> pdb=" O THR I 106 " (cutoff:3.500A) removed outlier: 5.306A 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: 7.016A 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: 6.203A pdb=" N VAL O 122 " --> pdb=" O ILE O 25 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N VAL O 27 " --> pdb=" O VAL O 122 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N LEU O 124 " --> pdb=" O VAL O 27 " (cutoff:3.500A) removed outlier: 8.700A pdb=" N GLY O 29 " --> pdb=" O LEU O 124 " (cutoff:3.500A) removed outlier: 6.568A 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: 8.355A 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: 6.568A pdb=" N ILE P 165 " --> pdb=" O PHE P 228 " (cutoff:3.500A) removed outlier: 7.502A pdb=" N PHE P 230 " --> pdb=" O ILE P 165 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N LYS P 167 " --> pdb=" O PHE P 230 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N GLN P 44 " --> pdb=" O ALA P 21 " (cutoff:3.500A) removed outlier: 7.447A pdb=" N VAL P 23 " --> pdb=" O GLN P 44 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N ILE P 46 " --> pdb=" O VAL P 23 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'P' and resid 192 through 194 removed outlier: 6.452A pdb=" N TYR P 256 " --> pdb=" O LEU P 193 " (cutoff:3.500A) No H-bonds generated for sheet with id= X Processing sheet with id= Y, first strand: chain 'Q' and resid 102 through 105 Processing sheet with id= Z, first strand: chain 'Q' and resid 64 through 66 Processing sheet with id= AA, first strand: chain 'R' and resid 50 through 52 Processing sheet with id= AB, first strand: chain 'R' and resid 56 through 59 Processing sheet with id= AC, first strand: chain 'S' and resid 51 through 56 removed outlier: 6.589A pdb=" N ARG S 67 " --> pdb=" O ARG S 16 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ILE S 18 " --> pdb=" O TRP S 65 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N TRP S 65 " --> pdb=" O ILE S 18 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N ILE S 20 " --> pdb=" O LYS S 63 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N LYS S 63 " --> pdb=" O ILE S 20 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'q' and resid 60 through 63 removed outlier: 3.545A pdb=" N GLY q 40 " --> pdb=" O TYR q 48 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N GLU q 50 " --> pdb=" O LEU q 38 " (cutoff:3.500A) removed outlier: 5.537A pdb=" N LEU q 38 " --> pdb=" O GLU q 50 " (cutoff:3.500A) 2938 hydrogen bonds defined for protein. 8010 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: 25.53 Time building geometry restraints manager: 26.84 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: 28245 1.40 - 1.63: 41357 1.63 - 1.85: 876 1.85 - 2.08: 0 2.08 - 2.31: 80 Bond restraints: 70558 Sorted by residual: bond pdb=" C15 CHD i 201 " pdb=" C16 CHD i 201 " ideal model delta sigma weight residual 1.541 1.725 -0.184 2.00e-02 2.50e+03 8.45e+01 bond pdb=" C5 GTP O 401 " pdb=" N7 GTP O 401 " ideal model delta sigma weight residual 1.350 1.520 -0.170 2.00e-02 2.50e+03 7.19e+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=" C11 CHD i 201 " pdb=" C12 CHD i 201 " ideal model delta sigma weight residual 1.533 1.677 -0.144 2.00e-02 2.50e+03 5.16e+01 bond pdb=" CA7 CDL X 201 " pdb=" OA8 CDL X 201 " ideal model delta sigma weight residual 1.334 1.404 -0.070 1.10e-02 8.26e+03 4.05e+01 ... (remaining 70553 not shown) Histogram of bond angle deviations from ideal: 72.66 - 84.98: 76 84.98 - 97.30: 1 97.30 - 109.63: 8641 109.63 - 121.95: 74167 121.95 - 134.27: 12375 Bond angle restraints: 95260 Sorted by residual: angle pdb=" C51 CDL h 201 " pdb=" CB5 CDL h 201 " pdb=" OB6 CDL h 201 " ideal model delta sigma weight residual 111.33 121.71 -10.38 1.32e+00 5.72e-01 6.17e+01 angle pdb=" C51 CDL X 201 " pdb=" CB5 CDL X 201 " pdb=" OB6 CDL X 201 " ideal model delta sigma weight residual 111.33 121.03 -9.70 1.32e+00 5.72e-01 5.38e+01 angle pdb=" C11 CDL h 201 " pdb=" CA5 CDL h 201 " pdb=" OA6 CDL h 201 " ideal model delta sigma weight residual 111.33 120.32 -8.99 1.32e+00 5.72e-01 4.63e+01 angle pdb=" C51 CDL r 201 " pdb=" CB5 CDL r 201 " pdb=" OB6 CDL r 201 " ideal model delta sigma weight residual 111.33 120.15 -8.82 1.32e+00 5.72e-01 4.46e+01 angle pdb=" C51 CDL d 203 " pdb=" CB5 CDL d 203 " pdb=" OB6 CDL d 203 " ideal model delta sigma weight residual 111.33 120.14 -8.81 1.32e+00 5.72e-01 4.44e+01 ... (remaining 95255 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.98: 41604 35.98 - 71.96: 1350 71.96 - 107.95: 132 107.95 - 143.93: 4 143.93 - 179.91: 5 Dihedral angle restraints: 43095 sinusoidal: 19001 harmonic: 24094 Sorted by residual: dihedral pdb=" CD BARG n 134 " pdb=" NE BARG n 134 " pdb=" CZ BARG n 134 " pdb=" NH1BARG n 134 " ideal model delta sinusoidal sigma weight residual 0.00 179.91 -179.91 1 1.00e+01 1.00e-02 1.92e+02 dihedral pdb=" C10 FMN F 502 " pdb=" C1' FMN F 502 " pdb=" N10 FMN F 502 " pdb=" C2' FMN F 502 " ideal model delta sinusoidal sigma weight residual 257.59 82.87 174.73 1 2.00e+01 2.50e-03 4.79e+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 274.12 124.01 150.11 1 2.00e+01 2.50e-03 4.48e+01 ... (remaining 43092 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 4.280: 10228 4.280 - 8.560: 0 8.560 - 12.839: 0 12.839 - 17.119: 0 17.119 - 21.399: 16 Chirality restraints: 10244 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 -10.84 21.40 2.00e-01 2.50e+01 1.14e+04 chirality pdb="FE1 SF4 I 201 " pdb=" S2 SF4 I 201 " pdb=" S3 SF4 I 201 " pdb=" S4 SF4 I 201 " both_signs ideal model delta sigma weight residual False -10.55 10.84 -21.39 2.00e-01 2.50e+01 1.14e+04 chirality pdb="FE4 SF4 I 201 " pdb=" S1 SF4 I 201 " pdb=" S2 SF4 I 201 " pdb=" S3 SF4 I 201 " both_signs ideal model delta sigma weight residual False 10.55 -10.82 21.37 2.00e-01 2.50e+01 1.14e+04 ... (remaining 10241 not shown) Planarity restraints: 11834 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA 2MR D 85 " 0.056 2.00e-02 2.50e+03 1.14e-01 1.29e+02 pdb=" C 2MR D 85 " -0.197 2.00e-02 2.50e+03 pdb=" O 2MR D 85 " 0.068 2.00e-02 2.50e+03 pdb=" N GLY D 86 " 0.072 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C TYR J 79 " -0.037 5.00e-02 4.00e+02 5.60e-02 5.02e+00 pdb=" N PRO J 80 " 0.097 5.00e-02 4.00e+02 pdb=" CA PRO J 80 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO J 80 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN P 335 " -0.031 5.00e-02 4.00e+02 4.71e-02 3.55e+00 pdb=" N PRO P 336 " 0.082 5.00e-02 4.00e+02 pdb=" CA PRO P 336 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO P 336 " -0.026 5.00e-02 4.00e+02 ... (remaining 11831 not shown) Histogram of nonbonded interaction distances: 1.86 - 2.52: 835 2.52 - 3.17: 65028 3.17 - 3.83: 155580 3.83 - 4.48: 229888 4.48 - 5.14: 346637 Nonbonded interactions: 797968 Sorted by model distance: nonbonded pdb=" OE1 GLU D 248 " pdb=" O HOH D 501 " model vdw 1.860 2.440 nonbonded pdb=" O ARG C 12 " pdb=" O HOH C 301 " model vdw 1.868 2.440 nonbonded pdb=" O HOH C 420 " pdb=" O HOH C 432 " model vdw 1.887 2.440 nonbonded pdb=" OD1 ASP D 279 " pdb=" O HOH D 502 " model vdw 1.887 2.440 nonbonded pdb=" OE1 GLU G 31 " pdb=" O HOH G 901 " model vdw 1.910 2.440 ... (remaining 797963 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 4 through 88 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=0.50 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: 10.070 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 53.320 Check model and map are aligned: 0.820 Set scattering table: 0.530 Process input model: 181.060 Find NCS groups from input model: 2.270 Set up NCS constraints: 0.310 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:12.170 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 260.680 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8753 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 0.184 70558 Z= 0.478 Angle : 0.918 16.102 95260 Z= 0.408 Chirality : 0.848 21.399 10244 Planarity : 0.004 0.114 11834 Dihedral : 16.423 179.911 27542 Min Nonbonded Distance : 1.860 Molprobity Statistics. All-atom Clashscore : 2.79 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.34 % Favored : 97.64 % Rotamer: Outliers : 0.58 % Allowed : 6.55 % Favored : 92.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 0.75 (0.09), residues: 8161 helix: 0.85 (0.08), residues: 4359 sheet: 0.19 (0.24), residues: 399 loop : 0.26 (0.11), residues: 3403 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP r 9 HIS 0.007 0.001 HIS C 160 PHE 0.024 0.002 PHE N 292 TYR 0.020 0.002 TYR P 145 ARG 0.006 0.001 ARG F 429 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1120 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 1078 time to evaluate : 6.719 Fit side-chains revert: symmetry clash REVERT: B 109 GLU cc_start: 0.8440 (mt-10) cc_final: 0.8219 (mt-10) REVERT: C 20 LYS cc_start: 0.8580 (ttpt) cc_final: 0.8262 (tptp) REVERT: G 427 LYS cc_start: 0.8208 (mppt) cc_final: 0.7878 (mmtm) REVERT: H 199 ASP cc_start: 0.8523 (p0) cc_final: 0.8319 (p0) REVERT: H 214 GLU cc_start: 0.6346 (mm-30) cc_final: 0.5981 (mm-30) REVERT: J 87 LYS cc_start: 0.8010 (ttpt) cc_final: 0.7079 (tmtt) REVERT: R 10 LYS cc_start: 0.8432 (mtmm) cc_final: 0.8137 (mtmm) REVERT: T 12 LYS cc_start: 0.8289 (tttt) cc_final: 0.7975 (tmmm) REVERT: T 14 ARG cc_start: 0.8288 (mtp85) cc_final: 0.8071 (mtm180) REVERT: X 89 ASP cc_start: 0.8848 (t70) cc_final: 0.8558 (t70) REVERT: Y 105 ARG cc_start: 0.7534 (mtp180) cc_final: 0.7101 (tpm170) REVERT: Z 99 LYS cc_start: 0.8477 (ttpm) cc_final: 0.8207 (ttmm) REVERT: Z 131 GLU cc_start: 0.7330 (mp0) cc_final: 0.7104 (mp0) REVERT: f 33 LYS cc_start: 0.8522 (mtpt) cc_final: 0.8308 (mttm) REVERT: n 51 LYS cc_start: 0.8604 (ttpp) cc_final: 0.8315 (ttpp) REVERT: o 53 GLN cc_start: 0.8539 (pt0) cc_final: 0.8333 (pt0) outliers start: 42 outliers final: 27 residues processed: 1108 average time/residue: 1.8492 time to fit residues: 2587.8374 Evaluate side-chains 1019 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 992 time to evaluate : 6.290 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 TRP Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 79 SER Chi-restraints excluded: chain B residue 91 THR Chi-restraints excluded: chain D residue 45 SER Chi-restraints excluded: chain D residue 76 CYS Chi-restraints excluded: chain E residue 36 LYS Chi-restraints excluded: chain E residue 134 ASP Chi-restraints excluded: chain F residue 99 GLU Chi-restraints excluded: chain G residue 483 VAL Chi-restraints excluded: chain G residue 613 TYR Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 107 VAL Chi-restraints excluded: chain L residue 6 SER Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain M residue 393 ILE Chi-restraints excluded: chain O residue 81 LYS Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain Q residue 7 ASP Chi-restraints excluded: chain g residue 112 CYS Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain p residue 44 VAL Chi-restraints excluded: chain q residue 144 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 679 optimal weight: 2.9990 chunk 610 optimal weight: 2.9990 chunk 338 optimal weight: 0.5980 chunk 208 optimal weight: 3.9990 chunk 411 optimal weight: 0.4980 chunk 325 optimal weight: 3.9990 chunk 630 optimal weight: 20.0000 chunk 244 optimal weight: 4.9990 chunk 383 optimal weight: 0.9990 chunk 469 optimal weight: 1.9990 chunk 731 optimal weight: 2.9990 overall best weight: 1.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 ASN ** B 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 114 ASN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 157 HIS F 324 GLN F 435 GLN G 515 GLN G 640 ASN H 5 ASN K 97 GLN L 546 GLN M 139 GLN N 222 ASN O 2 GLN O 190 HIS R 95 HIS V 75 GLN W 26 ASN W 45 ASN X 15 GLN Y 7 GLN Z 61 GLN c 5 GLN e 76 HIS i 127 HIS j 24 GLN n 140 GLN o 81 HIS p 133 GLN q 91 HIS q 135 GLN s 40 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8658 moved from start: 0.0917 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.271 70558 Z= 0.491 Angle : 1.293 50.605 95260 Z= 0.831 Chirality : 0.255 6.479 10244 Planarity : 0.004 0.038 11834 Dihedral : 14.146 179.451 11264 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 3.58 Ramachandran Plot: Outliers : 0.02 % Allowed : 1.57 % Favored : 98.41 % Rotamer: Outliers : 1.49 % Allowed : 7.83 % Favored : 90.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.47 (0.09), residues: 8161 helix: 1.59 (0.08), residues: 4321 sheet: 0.27 (0.25), residues: 373 loop : 0.40 (0.11), residues: 3467 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP X 85 HIS 0.007 0.001 HIS G 101 PHE 0.030 0.002 PHE M 122 TYR 0.021 0.001 TYR I 118 ARG 0.009 0.000 ARG g 95 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1153 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1046 time to evaluate : 6.860 Fit side-chains REVERT: B 81 ARG cc_start: 0.7097 (OUTLIER) cc_final: 0.6759 (mtm-85) REVERT: C 20 LYS cc_start: 0.8462 (ttpt) cc_final: 0.8154 (tptp) REVERT: G 535 GLN cc_start: 0.7707 (mm-40) cc_final: 0.7506 (mm110) REVERT: I 14 MET cc_start: 0.7931 (OUTLIER) cc_final: 0.6546 (mmp) REVERT: J 87 LYS cc_start: 0.7945 (ttpt) cc_final: 0.7060 (tmtt) REVERT: K 10 MET cc_start: 0.8117 (OUTLIER) cc_final: 0.7899 (tpt) REVERT: M 42 MET cc_start: 0.8681 (OUTLIER) cc_final: 0.8469 (mmm) REVERT: M 98 MET cc_start: 0.8797 (mmp) cc_final: 0.8474 (mmp) REVERT: N 187 MET cc_start: 0.8229 (OUTLIER) cc_final: 0.7872 (mmp) REVERT: P 199 LYS cc_start: 0.7709 (OUTLIER) cc_final: 0.6931 (mmtt) REVERT: P 260 HIS cc_start: 0.4149 (OUTLIER) cc_final: 0.3740 (p90) REVERT: R 10 LYS cc_start: 0.8441 (mtmm) cc_final: 0.8137 (mtmm) REVERT: S 87 THR cc_start: 0.8748 (m) cc_final: 0.8364 (p) REVERT: T 14 ARG cc_start: 0.8208 (mtp85) cc_final: 0.7817 (mtm180) REVERT: X 89 ASP cc_start: 0.8821 (t70) cc_final: 0.8539 (t70) REVERT: Y 105 ARG cc_start: 0.7500 (mtp180) cc_final: 0.7198 (tpm170) REVERT: Z 99 LYS cc_start: 0.8471 (ttpm) cc_final: 0.8242 (ttmm) REVERT: Z 131 GLU cc_start: 0.7305 (mp0) cc_final: 0.7093 (mp0) REVERT: c 40 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8848 (mp) REVERT: g 31 GLU cc_start: 0.7930 (tt0) cc_final: 0.7730 (mt-10) REVERT: h 26 ARG cc_start: 0.8310 (OUTLIER) cc_final: 0.7949 (ttp80) REVERT: h 114 MET cc_start: 0.8958 (mtt) cc_final: 0.8724 (mtt) REVERT: i 6 GLU cc_start: 0.7515 (OUTLIER) cc_final: 0.7280 (mm-30) REVERT: n 51 LYS cc_start: 0.8592 (ttpp) cc_final: 0.8311 (ttpp) REVERT: n 120 LYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8337 (mtmt) REVERT: o 53 GLN cc_start: 0.8536 (pt0) cc_final: 0.8315 (pt0) REVERT: o 80 LYS cc_start: 0.8540 (OUTLIER) cc_final: 0.8113 (mtmm) REVERT: q 5 GLN cc_start: 0.7720 (mp10) cc_final: 0.7375 (mm110) REVERT: q 67 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7526 (tm-30) outliers start: 107 outliers final: 35 residues processed: 1099 average time/residue: 1.8192 time to fit residues: 2533.2097 Evaluate side-chains 1047 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 999 time to evaluate : 6.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 TRP Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 81 ARG Chi-restraints excluded: chain B residue 91 THR Chi-restraints excluded: chain D residue 45 SER Chi-restraints excluded: chain D residue 76 CYS Chi-restraints excluded: chain E residue 36 LYS Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain G residue 483 VAL Chi-restraints excluded: chain G residue 613 TYR Chi-restraints excluded: chain H residue 70 MET Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain I residue 14 MET Chi-restraints excluded: chain K residue 10 MET Chi-restraints excluded: chain L residue 26 THR Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain M residue 42 MET Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain N residue 187 MET Chi-restraints excluded: chain O residue 81 LYS Chi-restraints excluded: chain O residue 250 ASP Chi-restraints excluded: chain P residue 199 LYS Chi-restraints excluded: chain P residue 260 HIS Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain Q residue 6 ARG Chi-restraints excluded: chain Q residue 7 ASP Chi-restraints excluded: chain R residue 7 THR Chi-restraints excluded: chain S residue 90 LEU Chi-restraints excluded: chain T residue 40 LEU Chi-restraints excluded: chain Y residue 78 GLN Chi-restraints excluded: chain a residue 21 MET Chi-restraints excluded: chain a residue 48 MET Chi-restraints excluded: chain b residue 61 ASN Chi-restraints excluded: chain c residue 11 SER Chi-restraints excluded: chain c residue 40 LEU Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain h residue 26 ARG Chi-restraints excluded: chain i residue 6 GLU Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 15 THR Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain n residue 120 LYS Chi-restraints excluded: chain o residue 80 LYS Chi-restraints excluded: chain q residue 67 GLU Chi-restraints excluded: chain q residue 144 TYR Chi-restraints excluded: chain r residue 91 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 406 optimal weight: 0.6980 chunk 226 optimal weight: 5.9990 chunk 608 optimal weight: 8.9990 chunk 497 optimal weight: 8.9990 chunk 201 optimal weight: 0.7980 chunk 732 optimal weight: 2.9990 chunk 791 optimal weight: 8.9990 chunk 652 optimal weight: 0.6980 chunk 726 optimal weight: 0.0870 chunk 249 optimal weight: 2.9990 chunk 587 optimal weight: 8.9990 overall best weight: 1.0560 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 106 GLN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 157 HIS E 74 GLN F 324 GLN F 435 GLN G 515 GLN H 5 ASN K 97 GLN M 139 GLN O 89 ASN O 291 GLN ** S 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 33 ASN W 26 ASN W 45 ASN X 15 GLN Y 7 GLN c 5 GLN e 69 GLN i 127 HIS j 24 GLN n 140 GLN p 133 GLN q 12 GLN q 135 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8641 moved from start: 0.1160 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.245 70558 Z= 0.460 Angle : 1.275 50.440 95260 Z= 0.824 Chirality : 0.256 6.495 10244 Planarity : 0.004 0.050 11834 Dihedral : 13.427 179.686 11251 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 3.59 Ramachandran Plot: Outliers : 0.02 % Allowed : 1.77 % Favored : 98.21 % Rotamer: Outliers : 1.51 % Allowed : 8.58 % Favored : 89.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.67 (0.09), residues: 8161 helix: 1.76 (0.08), residues: 4320 sheet: 0.31 (0.25), residues: 390 loop : 0.49 (0.11), residues: 3451 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP X 85 HIS 0.006 0.001 HIS G 101 PHE 0.027 0.001 PHE N 292 TYR 0.020 0.001 TYR L 422 ARG 0.008 0.000 ARG e 79 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1160 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 1052 time to evaluate : 6.536 Fit side-chains REVERT: A 16 LEU cc_start: 0.8328 (OUTLIER) cc_final: 0.7920 (mp) REVERT: B 81 ARG cc_start: 0.7058 (OUTLIER) cc_final: 0.6773 (mtm-85) REVERT: C 20 LYS cc_start: 0.8451 (ttpt) cc_final: 0.8142 (tptp) REVERT: I 14 MET cc_start: 0.7969 (OUTLIER) cc_final: 0.6511 (mmp) REVERT: J 87 LYS cc_start: 0.7918 (ttpt) cc_final: 0.7036 (tmtt) REVERT: M 98 MET cc_start: 0.8761 (mmp) cc_final: 0.8553 (mmp) REVERT: N 187 MET cc_start: 0.8264 (OUTLIER) cc_final: 0.7500 (mpm) REVERT: P 260 HIS cc_start: 0.4060 (OUTLIER) cc_final: 0.3675 (p90) REVERT: R 10 LYS cc_start: 0.8427 (mtmm) cc_final: 0.8093 (mtmm) REVERT: S 87 THR cc_start: 0.8704 (m) cc_final: 0.8400 (p) REVERT: T 14 ARG cc_start: 0.8127 (mtp85) cc_final: 0.7863 (mtm180) REVERT: T 40 LEU cc_start: 0.8446 (OUTLIER) cc_final: 0.8224 (mm) REVERT: Y 2 LYS cc_start: 0.8444 (tptm) cc_final: 0.8187 (tptp) REVERT: Y 105 ARG cc_start: 0.7496 (mtp180) cc_final: 0.7157 (tpm170) REVERT: Z 99 LYS cc_start: 0.8478 (ttpm) cc_final: 0.8262 (ttmm) REVERT: e 17 MET cc_start: 0.8741 (OUTLIER) cc_final: 0.8517 (ttm) REVERT: e 86 ILE cc_start: 0.8142 (mm) cc_final: 0.7880 (mm) REVERT: g 31 GLU cc_start: 0.7918 (tt0) cc_final: 0.7713 (mt-10) REVERT: h 26 ARG cc_start: 0.8306 (OUTLIER) cc_final: 0.7942 (ttp80) REVERT: h 114 MET cc_start: 0.8918 (mtt) cc_final: 0.8676 (mtt) REVERT: n 51 LYS cc_start: 0.8550 (ttpp) cc_final: 0.8292 (ttpp) REVERT: o 30 PHE cc_start: 0.8244 (OUTLIER) cc_final: 0.6268 (m-80) REVERT: q 5 GLN cc_start: 0.7714 (mp10) cc_final: 0.7212 (mm110) REVERT: q 67 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7506 (tm-30) REVERT: r 101 LYS cc_start: 0.8358 (OUTLIER) cc_final: 0.8140 (ttmt) outliers start: 108 outliers final: 44 residues processed: 1104 average time/residue: 1.8168 time to fit residues: 2555.0267 Evaluate side-chains 1059 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 1004 time to evaluate : 6.313 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 23 TRP Chi-restraints excluded: chain A residue 83 ASN Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 34 ASP Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 81 ARG Chi-restraints excluded: chain D residue 45 SER Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 76 CYS Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain G residue 202 ILE Chi-restraints excluded: chain G residue 483 VAL Chi-restraints excluded: chain G residue 536 ASP Chi-restraints excluded: chain G residue 646 SER Chi-restraints excluded: chain H residue 70 MET Chi-restraints excluded: chain H residue 72 ILE Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain I residue 13 ASP Chi-restraints excluded: chain I residue 14 MET Chi-restraints excluded: chain J residue 107 VAL Chi-restraints excluded: chain L residue 249 SER Chi-restraints excluded: chain M residue 42 MET Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain N residue 187 MET Chi-restraints excluded: chain O residue 81 LYS Chi-restraints excluded: chain O residue 157 LYS Chi-restraints excluded: chain O residue 250 ASP Chi-restraints excluded: chain P residue 260 HIS Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain Q residue 6 ARG Chi-restraints excluded: chain Q residue 7 ASP Chi-restraints excluded: chain S residue 90 LEU Chi-restraints excluded: chain T residue 40 LEU Chi-restraints excluded: chain Z residue 5 LYS Chi-restraints excluded: chain a residue 21 MET Chi-restraints excluded: chain b residue 61 ASN Chi-restraints excluded: chain c residue 11 SER Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 106 LYS Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain e residue 56 LYS Chi-restraints excluded: chain h residue 26 ARG Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 67 GLU Chi-restraints excluded: chain q residue 144 TYR Chi-restraints excluded: chain r residue 68 VAL Chi-restraints excluded: chain r residue 91 LYS Chi-restraints excluded: chain r residue 101 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 723 optimal weight: 7.9990 chunk 550 optimal weight: 0.9980 chunk 380 optimal weight: 2.9990 chunk 81 optimal weight: 3.9990 chunk 349 optimal weight: 8.9990 chunk 491 optimal weight: 5.9990 chunk 734 optimal weight: 5.9990 chunk 778 optimal weight: 3.9990 chunk 383 optimal weight: 0.6980 chunk 696 optimal weight: 0.6980 chunk 209 optimal weight: 0.8980 overall best weight: 1.2582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 106 GLN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 157 HIS E 74 GLN E 99 HIS F 324 GLN F 435 GLN H 5 ASN H 317 GLN K 97 GLN M 139 GLN N 48 HIS O 89 ASN O 291 GLN P 87 HIS ** S 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 26 ASN X 15 GLN Y 7 GLN i 127 HIS j 24 GLN q 135 GLN s 40 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8643 moved from start: 0.1262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.250 70558 Z= 0.463 Angle : 1.275 50.547 95260 Z= 0.824 Chirality : 0.255 6.503 10244 Planarity : 0.004 0.039 11834 Dihedral : 13.018 179.651 11242 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 3.94 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.62 % Favored : 98.37 % Rotamer: Outliers : 1.42 % Allowed : 9.35 % Favored : 89.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.69 (0.09), residues: 8161 helix: 1.78 (0.08), residues: 4341 sheet: 0.26 (0.25), residues: 391 loop : 0.50 (0.11), residues: 3429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP X 85 HIS 0.005 0.001 HIS G 101 PHE 0.030 0.001 PHE M 122 TYR 0.019 0.001 TYR O 94 ARG 0.007 0.000 ARG e 79 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1132 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 101 poor density : 1031 time to evaluate : 6.583 Fit side-chains REVERT: A 16 LEU cc_start: 0.8340 (OUTLIER) cc_final: 0.7993 (mp) REVERT: B 81 ARG cc_start: 0.7048 (OUTLIER) cc_final: 0.6743 (mtm-85) REVERT: C 20 LYS cc_start: 0.8449 (ttpt) cc_final: 0.8139 (tptp) REVERT: C 125 LYS cc_start: 0.8750 (mtpp) cc_final: 0.8468 (mmtm) REVERT: I 14 MET cc_start: 0.8037 (OUTLIER) cc_final: 0.6625 (mmp) REVERT: J 87 LYS cc_start: 0.7923 (ttpt) cc_final: 0.7011 (tmtt) REVERT: M 98 MET cc_start: 0.8761 (mmp) cc_final: 0.8556 (mmp) REVERT: N 187 MET cc_start: 0.8259 (OUTLIER) cc_final: 0.7529 (mpm) REVERT: P 260 HIS cc_start: 0.4105 (OUTLIER) cc_final: 0.3712 (p90) REVERT: R 3 ARG cc_start: 0.7551 (OUTLIER) cc_final: 0.7300 (ptt90) REVERT: R 10 LYS cc_start: 0.8458 (mtmm) cc_final: 0.8096 (mtmm) REVERT: S 87 THR cc_start: 0.8671 (m) cc_final: 0.8403 (p) REVERT: T 14 ARG cc_start: 0.8128 (mtp85) cc_final: 0.7789 (mtm180) REVERT: T 40 LEU cc_start: 0.8430 (OUTLIER) cc_final: 0.8216 (mm) REVERT: Y 2 LYS cc_start: 0.8473 (tptm) cc_final: 0.8215 (tptp) REVERT: Y 105 ARG cc_start: 0.7477 (mtp180) cc_final: 0.7189 (tpm170) REVERT: Z 99 LYS cc_start: 0.8475 (ttpm) cc_final: 0.8258 (ttmm) REVERT: c 40 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8830 (mp) REVERT: e 17 MET cc_start: 0.8731 (OUTLIER) cc_final: 0.8526 (ttm) REVERT: e 86 ILE cc_start: 0.8122 (mm) cc_final: 0.7858 (mm) REVERT: g 31 GLU cc_start: 0.7928 (tt0) cc_final: 0.7720 (mt-10) REVERT: h 26 ARG cc_start: 0.8303 (OUTLIER) cc_final: 0.7902 (ttp80) REVERT: n 51 LYS cc_start: 0.8549 (ttpp) cc_final: 0.8264 (ttpp) REVERT: n 120 LYS cc_start: 0.8551 (OUTLIER) cc_final: 0.8320 (mtmt) REVERT: o 30 PHE cc_start: 0.8237 (OUTLIER) cc_final: 0.6183 (m-80) REVERT: q 5 GLN cc_start: 0.7728 (mp10) cc_final: 0.7208 (mm110) REVERT: q 67 GLU cc_start: 0.8170 (OUTLIER) cc_final: 0.7470 (tm-30) REVERT: r 101 LYS cc_start: 0.8337 (OUTLIER) cc_final: 0.8127 (ttmt) outliers start: 101 outliers final: 42 residues processed: 1080 average time/residue: 1.8444 time to fit residues: 2525.8238 Evaluate side-chains 1062 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 1006 time to evaluate : 6.279 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 83 ASN Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 34 ASP Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 81 ARG Chi-restraints excluded: chain B residue 91 THR Chi-restraints excluded: chain D residue 45 SER Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain G residue 436 SER Chi-restraints excluded: chain G residue 536 ASP Chi-restraints excluded: chain G residue 646 SER Chi-restraints excluded: chain H residue 70 MET Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain I residue 13 ASP Chi-restraints excluded: chain I residue 14 MET Chi-restraints excluded: chain J residue 107 VAL Chi-restraints excluded: chain L residue 554 ASP Chi-restraints excluded: chain M residue 42 MET Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain N residue 187 MET Chi-restraints excluded: chain N residue 263 LYS Chi-restraints excluded: chain O residue 81 LYS Chi-restraints excluded: chain O residue 157 LYS Chi-restraints excluded: chain O residue 250 ASP Chi-restraints excluded: chain P residue 260 HIS Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain Q residue 7 ASP Chi-restraints excluded: chain R residue 3 ARG Chi-restraints excluded: chain S residue 90 LEU Chi-restraints excluded: chain T residue 40 LEU Chi-restraints excluded: chain U residue 12 LYS Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain X residue 99 CYS Chi-restraints excluded: chain Z residue 5 LYS Chi-restraints excluded: chain a residue 21 MET Chi-restraints excluded: chain b residue 61 ASN Chi-restraints excluded: chain c residue 40 LEU Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 106 LYS Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain h residue 26 ARG Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain n residue 120 LYS Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 3 LEU Chi-restraints excluded: chain q residue 67 GLU Chi-restraints excluded: chain q residue 144 TYR Chi-restraints excluded: chain r residue 91 LYS Chi-restraints excluded: chain r residue 101 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 648 optimal weight: 6.9990 chunk 441 optimal weight: 2.9990 chunk 11 optimal weight: 5.9990 chunk 579 optimal weight: 0.0370 chunk 321 optimal weight: 0.8980 chunk 664 optimal weight: 0.0870 chunk 537 optimal weight: 0.8980 chunk 0 optimal weight: 10.0000 chunk 397 optimal weight: 6.9990 chunk 698 optimal weight: 0.9980 chunk 196 optimal weight: 3.9990 overall best weight: 0.5836 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 106 GLN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 GLN F 324 GLN F 435 GLN H 5 ASN H 317 GLN K 97 GLN M 139 GLN O 89 ASN P 184 ASN R 51 GLN S 75 ASN X 15 GLN Y 7 GLN i 25 GLN i 51 GLN i 127 HIS j 24 GLN p 133 GLN q 135 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8610 moved from start: 0.1506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.245 70558 Z= 0.451 Angle : 1.263 50.652 95260 Z= 0.819 Chirality : 0.253 6.511 10244 Planarity : 0.004 0.042 11834 Dihedral : 12.390 179.861 11238 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 4.04 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.71 % Favored : 98.28 % Rotamer: Outliers : 1.33 % Allowed : 9.98 % Favored : 88.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.86 (0.09), residues: 8161 helix: 1.94 (0.08), residues: 4312 sheet: 0.24 (0.25), residues: 394 loop : 0.58 (0.11), residues: 3455 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP X 85 HIS 0.004 0.001 HIS N 112 PHE 0.028 0.001 PHE N 292 TYR 0.021 0.001 TYR L 422 ARG 0.007 0.000 ARG e 79 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1147 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1052 time to evaluate : 6.362 Fit side-chains REVERT: A 16 LEU cc_start: 0.8320 (mp) cc_final: 0.7990 (tp) REVERT: B 48 MET cc_start: 0.7273 (tmt) cc_final: 0.6800 (tmt) REVERT: C 20 LYS cc_start: 0.8432 (ttpt) cc_final: 0.8127 (tptp) REVERT: C 125 LYS cc_start: 0.8688 (mtpp) cc_final: 0.8409 (mmtm) REVERT: D 160 ASP cc_start: 0.7622 (m-30) cc_final: 0.7322 (m-30) REVERT: F 438 GLN cc_start: 0.4767 (OUTLIER) cc_final: 0.4538 (pp30) REVERT: G 617 ASP cc_start: 0.7501 (m-30) cc_final: 0.7137 (m-30) REVERT: I 14 MET cc_start: 0.7962 (OUTLIER) cc_final: 0.6568 (mmp) REVERT: J 87 LYS cc_start: 0.7917 (ttpt) cc_final: 0.6994 (tmtt) REVERT: K 59 MET cc_start: 0.8774 (tmt) cc_final: 0.8283 (tmt) REVERT: N 187 MET cc_start: 0.8195 (OUTLIER) cc_final: 0.7936 (mmp) REVERT: N 347 GLU cc_start: 0.7373 (OUTLIER) cc_final: 0.7125 (mp0) REVERT: R 10 LYS cc_start: 0.8422 (mtmm) cc_final: 0.8050 (mtmm) REVERT: S 87 THR cc_start: 0.8610 (m) cc_final: 0.8389 (p) REVERT: T 14 ARG cc_start: 0.8142 (mtp85) cc_final: 0.7810 (mtm180) REVERT: T 40 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.8158 (mm) REVERT: Y 2 LYS cc_start: 0.8467 (tptm) cc_final: 0.8208 (tptp) REVERT: Y 105 ARG cc_start: 0.7511 (mtp180) cc_final: 0.7218 (tpm170) REVERT: Z 99 LYS cc_start: 0.8475 (ttpm) cc_final: 0.8259 (ttmm) REVERT: c 40 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8836 (mp) REVERT: e 17 MET cc_start: 0.8742 (OUTLIER) cc_final: 0.8517 (ttm) REVERT: e 86 ILE cc_start: 0.8107 (mm) cc_final: 0.7849 (mm) REVERT: g 31 GLU cc_start: 0.7904 (tt0) cc_final: 0.7698 (mt-10) REVERT: h 19 LYS cc_start: 0.8444 (ttmm) cc_final: 0.8241 (mttt) REVERT: h 114 MET cc_start: 0.8862 (mtt) cc_final: 0.8548 (mtt) REVERT: n 51 LYS cc_start: 0.8510 (ttpp) cc_final: 0.8231 (ttpp) REVERT: n 120 LYS cc_start: 0.8470 (OUTLIER) cc_final: 0.8055 (mtmp) REVERT: o 30 PHE cc_start: 0.8169 (OUTLIER) cc_final: 0.6170 (m-80) REVERT: q 5 GLN cc_start: 0.7735 (mp10) cc_final: 0.7272 (mm110) REVERT: q 67 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7439 (tm-30) outliers start: 95 outliers final: 36 residues processed: 1101 average time/residue: 1.7895 time to fit residues: 2505.4528 Evaluate side-chains 1060 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 1014 time to evaluate : 6.210 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 34 ASP Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain F residue 438 GLN Chi-restraints excluded: chain G residue 436 SER Chi-restraints excluded: chain G residue 536 ASP Chi-restraints excluded: chain G residue 646 SER Chi-restraints excluded: chain H residue 70 MET Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain H residue 194 ASN Chi-restraints excluded: chain I residue 14 MET Chi-restraints excluded: chain J residue 107 VAL Chi-restraints excluded: chain L residue 214 ILE Chi-restraints excluded: chain L residue 249 SER Chi-restraints excluded: chain M residue 42 MET Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain M residue 400 MET Chi-restraints excluded: chain N residue 187 MET Chi-restraints excluded: chain N residue 347 GLU Chi-restraints excluded: chain O residue 250 ASP Chi-restraints excluded: chain P residue 312 LEU Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain S residue 90 LEU Chi-restraints excluded: chain T residue 40 LEU Chi-restraints excluded: chain U residue 12 LYS Chi-restraints excluded: chain X residue 99 CYS Chi-restraints excluded: chain Z residue 5 LYS Chi-restraints excluded: chain a residue 21 MET Chi-restraints excluded: chain b residue 61 ASN Chi-restraints excluded: chain c residue 11 SER Chi-restraints excluded: chain c residue 40 LEU Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 85 VAL Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain e residue 56 LYS Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 78 VAL Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain n residue 120 LYS Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 67 GLU Chi-restraints excluded: chain q residue 144 TYR Chi-restraints excluded: chain r residue 68 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 261 optimal weight: 5.9990 chunk 700 optimal weight: 9.9990 chunk 153 optimal weight: 0.6980 chunk 456 optimal weight: 0.7980 chunk 192 optimal weight: 9.9990 chunk 778 optimal weight: 2.9990 chunk 646 optimal weight: 6.9990 chunk 360 optimal weight: 8.9990 chunk 64 optimal weight: 0.6980 chunk 257 optimal weight: 5.9990 chunk 408 optimal weight: 2.9990 overall best weight: 1.6384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 106 GLN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 GLN F 324 GLN F 435 GLN G 643 GLN H 5 ASN H 317 GLN K 97 GLN M 139 GLN N 2 ASN O 89 ASN P 184 ASN P 260 HIS R 51 GLN S 75 ASN V 95 GLN X 15 GLN d 12 GLN d 117 HIS i 127 HIS j 24 GLN q 135 GLN s 40 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8645 moved from start: 0.1361 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.242 70558 Z= 0.471 Angle : 1.278 50.454 95260 Z= 0.825 Chirality : 0.256 6.534 10244 Planarity : 0.004 0.039 11834 Dihedral : 12.387 179.830 11229 Min Nonbonded Distance : 1.914 Molprobity Statistics. All-atom Clashscore : 4.05 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.71 % Favored : 98.28 % Rotamer: Outliers : 1.43 % Allowed : 10.42 % Favored : 88.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.77 (0.09), residues: 8161 helix: 1.85 (0.08), residues: 4343 sheet: 0.27 (0.25), residues: 393 loop : 0.55 (0.11), residues: 3425 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP X 85 HIS 0.006 0.001 HIS C 160 PHE 0.032 0.002 PHE M 122 TYR 0.021 0.001 TYR O 94 ARG 0.009 0.000 ARG e 79 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1129 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 1027 time to evaluate : 6.461 Fit side-chains REVERT: A 16 LEU cc_start: 0.8344 (OUTLIER) cc_final: 0.8117 (tp) REVERT: B 81 ARG cc_start: 0.7042 (OUTLIER) cc_final: 0.6830 (mtm-85) REVERT: C 20 LYS cc_start: 0.8458 (ttpt) cc_final: 0.8143 (tptp) REVERT: C 125 LYS cc_start: 0.8750 (mtpp) cc_final: 0.8491 (mmtm) REVERT: D 160 ASP cc_start: 0.7637 (m-30) cc_final: 0.7321 (m-30) REVERT: E 153 MET cc_start: 0.8793 (ppp) cc_final: 0.8539 (ppp) REVERT: F 438 GLN cc_start: 0.4846 (OUTLIER) cc_final: 0.4607 (pp30) REVERT: I 14 MET cc_start: 0.8066 (OUTLIER) cc_final: 0.6652 (mmp) REVERT: J 87 LYS cc_start: 0.7913 (ttpt) cc_final: 0.6997 (tmtt) REVERT: K 9 MET cc_start: 0.8545 (OUTLIER) cc_final: 0.8328 (mtt) REVERT: N 187 MET cc_start: 0.8289 (OUTLIER) cc_final: 0.7504 (mpm) REVERT: N 347 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.7109 (mp0) REVERT: R 10 LYS cc_start: 0.8468 (mtmm) cc_final: 0.8060 (mtmm) REVERT: S 87 THR cc_start: 0.8676 (m) cc_final: 0.8406 (p) REVERT: T 40 LEU cc_start: 0.8449 (OUTLIER) cc_final: 0.8218 (mm) REVERT: Y 2 LYS cc_start: 0.8483 (tptm) cc_final: 0.8225 (tptp) REVERT: Y 105 ARG cc_start: 0.7514 (mtp180) cc_final: 0.7211 (tpm170) REVERT: Z 99 LYS cc_start: 0.8480 (ttpm) cc_final: 0.8262 (ttmm) REVERT: b 62 MET cc_start: 0.8223 (OUTLIER) cc_final: 0.7650 (mtt) REVERT: b 81 LYS cc_start: 0.8592 (mtpp) cc_final: 0.8305 (mtmm) REVERT: c 40 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8852 (mp) REVERT: e 17 MET cc_start: 0.8730 (OUTLIER) cc_final: 0.8525 (ttm) REVERT: e 86 ILE cc_start: 0.8146 (mm) cc_final: 0.7942 (mm) REVERT: g 31 GLU cc_start: 0.7934 (tt0) cc_final: 0.7719 (mt-10) REVERT: h 19 LYS cc_start: 0.8503 (ttmm) cc_final: 0.8270 (mttt) REVERT: h 26 ARG cc_start: 0.8306 (OUTLIER) cc_final: 0.7872 (ttp80) REVERT: h 114 MET cc_start: 0.8913 (mtt) cc_final: 0.8623 (mtt) REVERT: i 6 GLU cc_start: 0.7530 (OUTLIER) cc_final: 0.7324 (mm-30) REVERT: n 51 LYS cc_start: 0.8531 (ttpp) cc_final: 0.8254 (ttpp) REVERT: n 58 LYS cc_start: 0.8414 (OUTLIER) cc_final: 0.8180 (ttpt) REVERT: n 120 LYS cc_start: 0.8560 (OUTLIER) cc_final: 0.8092 (mtmp) REVERT: o 30 PHE cc_start: 0.8233 (OUTLIER) cc_final: 0.6169 (m-80) REVERT: r 105 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8613 (tt) outliers start: 102 outliers final: 43 residues processed: 1076 average time/residue: 1.8815 time to fit residues: 2615.1329 Evaluate side-chains 1068 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1008 time to evaluate : 6.374 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 109 LYS Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 34 ASP Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 81 ARG Chi-restraints excluded: chain B residue 91 THR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain F residue 438 GLN Chi-restraints excluded: chain G residue 436 SER Chi-restraints excluded: chain G residue 536 ASP Chi-restraints excluded: chain G residue 646 SER Chi-restraints excluded: chain H residue 70 MET Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain I residue 14 MET Chi-restraints excluded: chain J residue 107 VAL Chi-restraints excluded: chain J residue 110 ASP Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain K residue 9 MET Chi-restraints excluded: chain L residue 249 SER Chi-restraints excluded: chain M residue 42 MET Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain M residue 138 ASN Chi-restraints excluded: chain N residue 187 MET Chi-restraints excluded: chain N residue 347 GLU Chi-restraints excluded: chain O residue 157 LYS Chi-restraints excluded: chain O residue 250 ASP Chi-restraints excluded: chain P residue 312 LEU Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain S residue 90 LEU Chi-restraints excluded: chain T residue 40 LEU Chi-restraints excluded: chain U residue 12 LYS Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain Z residue 5 LYS Chi-restraints excluded: chain Z residue 72 MET Chi-restraints excluded: chain a residue 48 MET Chi-restraints excluded: chain b residue 61 ASN Chi-restraints excluded: chain b residue 62 MET Chi-restraints excluded: chain c residue 11 SER Chi-restraints excluded: chain c residue 40 LEU Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 85 VAL Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain h residue 26 ARG Chi-restraints excluded: chain i residue 6 GLU Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain k residue 71 LYS Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain n residue 58 LYS Chi-restraints excluded: chain n residue 120 LYS Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 3 LEU Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 144 TYR Chi-restraints excluded: chain r residue 68 VAL Chi-restraints excluded: chain r residue 105 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 750 optimal weight: 8.9990 chunk 87 optimal weight: 5.9990 chunk 443 optimal weight: 8.9990 chunk 568 optimal weight: 3.9990 chunk 440 optimal weight: 9.9990 chunk 655 optimal weight: 5.9990 chunk 434 optimal weight: 4.9990 chunk 775 optimal weight: 0.0980 chunk 485 optimal weight: 10.0000 chunk 473 optimal weight: 8.9990 chunk 358 optimal weight: 0.9990 overall best weight: 3.2188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 106 GLN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 157 HIS E 74 GLN F 324 GLN F 398 GLN F 435 GLN G 546 GLN H 5 ASN H 317 GLN K 97 GLN M 139 GLN M 390 ASN N 197 ASN O 89 ASN P 184 ASN R 51 GLN S 75 ASN X 15 GLN g 86 GLN i 127 HIS j 24 GLN o 116 GLN q 135 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8680 moved from start: 0.1147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.243 70558 Z= 0.533 Angle : 1.312 50.465 95260 Z= 0.838 Chirality : 0.260 6.692 10244 Planarity : 0.005 0.063 11834 Dihedral : 12.857 179.590 11229 Min Nonbonded Distance : 1.884 Molprobity Statistics. All-atom Clashscore : 4.26 Ramachandran Plot: Outliers : 0.02 % Allowed : 1.84 % Favored : 98.14 % Rotamer: Outliers : 1.62 % Allowed : 10.22 % Favored : 88.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.53 (0.09), residues: 8161 helix: 1.61 (0.08), residues: 4353 sheet: 0.23 (0.25), residues: 391 loop : 0.46 (0.11), residues: 3417 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP M 16 HIS 0.008 0.001 HIS C 160 PHE 0.033 0.002 PHE M 122 TYR 0.024 0.002 TYR O 94 ARG 0.010 0.001 ARG e 79 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1133 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 1017 time to evaluate : 6.665 Fit side-chains revert: symmetry clash REVERT: A 16 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8144 (tp) REVERT: B 81 ARG cc_start: 0.7094 (OUTLIER) cc_final: 0.6848 (mtm-85) REVERT: B 125 TYR cc_start: 0.9493 (OUTLIER) cc_final: 0.8526 (t80) REVERT: C 20 LYS cc_start: 0.8492 (ttpt) cc_final: 0.8190 (tptp) REVERT: C 125 LYS cc_start: 0.8842 (mtpp) cc_final: 0.8615 (mmtm) REVERT: E 153 MET cc_start: 0.8822 (ppp) cc_final: 0.8525 (ppp) REVERT: F 438 GLN cc_start: 0.4962 (OUTLIER) cc_final: 0.4691 (pp30) REVERT: I 14 MET cc_start: 0.8169 (OUTLIER) cc_final: 0.6704 (mmp) REVERT: J 87 LYS cc_start: 0.7935 (ttpt) cc_final: 0.7029 (tmtt) REVERT: L 572 LYS cc_start: 0.7997 (mmtp) cc_final: 0.7246 (tmtt) REVERT: N 187 MET cc_start: 0.8285 (OUTLIER) cc_final: 0.7288 (mpm) REVERT: P 199 LYS cc_start: 0.7695 (OUTLIER) cc_final: 0.6813 (mmtt) REVERT: Q 6 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.4339 (mtm-85) REVERT: R 10 LYS cc_start: 0.8544 (mtmm) cc_final: 0.8086 (mtmm) REVERT: V 4 LEU cc_start: 0.7718 (OUTLIER) cc_final: 0.7459 (tp) REVERT: Y 105 ARG cc_start: 0.7531 (mtp180) cc_final: 0.7209 (tpm170) REVERT: Z 99 LYS cc_start: 0.8470 (ttpm) cc_final: 0.8253 (ttmm) REVERT: a 61 TYR cc_start: 0.8815 (p90) cc_final: 0.8390 (p90) REVERT: b 62 MET cc_start: 0.8226 (OUTLIER) cc_final: 0.7621 (mtt) REVERT: b 81 LYS cc_start: 0.8595 (mtpp) cc_final: 0.8318 (mtmm) REVERT: c 37 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7215 (mt-10) REVERT: c 40 LEU cc_start: 0.9091 (OUTLIER) cc_final: 0.8843 (mp) REVERT: e 17 MET cc_start: 0.8742 (OUTLIER) cc_final: 0.8529 (ttm) REVERT: h 26 ARG cc_start: 0.8352 (OUTLIER) cc_final: 0.7895 (ttp80) REVERT: h 114 MET cc_start: 0.8933 (mtt) cc_final: 0.8664 (mtt) REVERT: i 55 LEU cc_start: 0.6470 (OUTLIER) cc_final: 0.6230 (tp) REVERT: l 4 ILE cc_start: 0.8241 (OUTLIER) cc_final: 0.7812 (mp) REVERT: n 58 LYS cc_start: 0.8463 (OUTLIER) cc_final: 0.8192 (ttpt) REVERT: n 120 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.8366 (mtmt) REVERT: o 30 PHE cc_start: 0.8353 (OUTLIER) cc_final: 0.6392 (m-80) REVERT: q 5 GLN cc_start: 0.7747 (mp10) cc_final: 0.7234 (mm110) REVERT: q 67 GLU cc_start: 0.8168 (OUTLIER) cc_final: 0.7343 (tm-30) REVERT: q 136 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7524 (pm20) REVERT: r 28 GLN cc_start: 0.8199 (OUTLIER) cc_final: 0.7546 (mt0) outliers start: 116 outliers final: 45 residues processed: 1074 average time/residue: 1.8409 time to fit residues: 2506.5743 Evaluate side-chains 1064 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 997 time to evaluate : 6.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 109 LYS Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 34 ASP Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 81 ARG Chi-restraints excluded: chain B residue 91 THR Chi-restraints excluded: chain B residue 125 TYR Chi-restraints excluded: chain C residue 33 LEU Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain F residue 438 GLN Chi-restraints excluded: chain G residue 436 SER Chi-restraints excluded: chain G residue 646 SER Chi-restraints excluded: chain H residue 70 MET Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain I residue 14 MET Chi-restraints excluded: chain J residue 107 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain L residue 214 ILE Chi-restraints excluded: chain L residue 249 SER Chi-restraints excluded: chain M residue 42 MET Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 138 ASN Chi-restraints excluded: chain N residue 187 MET Chi-restraints excluded: chain O residue 157 LYS Chi-restraints excluded: chain O residue 250 ASP Chi-restraints excluded: chain P residue 199 LYS Chi-restraints excluded: chain P residue 312 LEU Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain Q residue 6 ARG Chi-restraints excluded: chain Q residue 7 ASP Chi-restraints excluded: chain R residue 7 THR Chi-restraints excluded: chain S residue 90 LEU Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain U residue 12 LYS Chi-restraints excluded: chain V residue 4 LEU Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 115 ILE Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain Z residue 5 LYS Chi-restraints excluded: chain a residue 48 MET Chi-restraints excluded: chain b residue 61 ASN Chi-restraints excluded: chain b residue 62 MET Chi-restraints excluded: chain c residue 11 SER Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 40 LEU Chi-restraints excluded: chain c residue 43 LYS Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 106 LYS Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain h residue 26 ARG Chi-restraints excluded: chain i residue 39 VAL Chi-restraints excluded: chain i residue 55 LEU Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain n residue 58 LYS Chi-restraints excluded: chain n residue 120 LYS Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 67 GLU Chi-restraints excluded: chain q residue 136 GLU Chi-restraints excluded: chain q residue 144 TYR Chi-restraints excluded: chain r residue 28 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 480 optimal weight: 5.9990 chunk 309 optimal weight: 0.9980 chunk 463 optimal weight: 0.9980 chunk 233 optimal weight: 4.9990 chunk 152 optimal weight: 6.9990 chunk 150 optimal weight: 1.9990 chunk 493 optimal weight: 0.1980 chunk 528 optimal weight: 8.9990 chunk 383 optimal weight: 0.7980 chunk 72 optimal weight: 0.8980 chunk 609 optimal weight: 0.0270 overall best weight: 0.5838 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 106 GLN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 157 HIS F 324 GLN F 435 GLN F 436 GLN G 515 GLN H 5 ASN H 317 GLN K 97 GLN M 139 GLN N 197 ASN O 89 ASN X 15 GLN Y 7 GLN c 5 GLN i 127 HIS j 24 GLN q 135 GLN s 40 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8618 moved from start: 0.1523 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.247 70558 Z= 0.454 Angle : 1.270 50.542 95260 Z= 0.822 Chirality : 0.253 6.405 10244 Planarity : 0.004 0.043 11834 Dihedral : 12.177 179.856 11229 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 4.42 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.63 % Favored : 98.36 % Rotamer: Outliers : 1.17 % Allowed : 10.91 % Favored : 87.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.78 (0.09), residues: 8161 helix: 1.87 (0.08), residues: 4311 sheet: 0.18 (0.25), residues: 393 loop : 0.56 (0.11), residues: 3457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP X 85 HIS 0.004 0.001 HIS G 101 PHE 0.030 0.001 PHE N 292 TYR 0.022 0.001 TYR L 422 ARG 0.009 0.000 ARG e 79 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1120 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 1037 time to evaluate : 6.455 Fit side-chains REVERT: A 16 LEU cc_start: 0.8377 (mp) cc_final: 0.8142 (tp) REVERT: B 81 ARG cc_start: 0.7077 (OUTLIER) cc_final: 0.6835 (mtm-85) REVERT: C 20 LYS cc_start: 0.8442 (ttpt) cc_final: 0.8147 (tptp) REVERT: C 125 LYS cc_start: 0.8717 (mtpp) cc_final: 0.8491 (mmtm) REVERT: D 160 ASP cc_start: 0.7610 (m-30) cc_final: 0.7306 (m-30) REVERT: E 153 MET cc_start: 0.8860 (ppp) cc_final: 0.8494 (ppp) REVERT: F 438 GLN cc_start: 0.4914 (OUTLIER) cc_final: 0.4638 (pp30) REVERT: G 651 LEU cc_start: 0.8078 (mt) cc_final: 0.7844 (mt) REVERT: I 14 MET cc_start: 0.8099 (OUTLIER) cc_final: 0.6562 (mmp) REVERT: J 87 LYS cc_start: 0.7921 (ttpt) cc_final: 0.7022 (tmtt) REVERT: N 187 MET cc_start: 0.8166 (OUTLIER) cc_final: 0.7925 (mmp) REVERT: Q 9 GLN cc_start: 0.6702 (OUTLIER) cc_final: 0.6456 (tp40) REVERT: R 10 LYS cc_start: 0.8509 (mtmm) cc_final: 0.8064 (mtmm) REVERT: S 87 THR cc_start: 0.8581 (m) cc_final: 0.8364 (p) REVERT: U 37 MET cc_start: 0.8670 (OUTLIER) cc_final: 0.7184 (mmm) REVERT: V 4 LEU cc_start: 0.7690 (tp) cc_final: 0.7457 (tp) REVERT: Y 2 LYS cc_start: 0.8485 (tptm) cc_final: 0.8212 (tptp) REVERT: Y 50 GLU cc_start: 0.7441 (tp30) cc_final: 0.7116 (tp30) REVERT: Y 105 ARG cc_start: 0.7488 (mtp180) cc_final: 0.7218 (tpm170) REVERT: Z 99 LYS cc_start: 0.8459 (ttpm) cc_final: 0.8221 (ttmm) REVERT: a 61 TYR cc_start: 0.8795 (p90) cc_final: 0.8382 (p90) REVERT: b 81 LYS cc_start: 0.8541 (mtpp) cc_final: 0.8276 (mtmm) REVERT: c 37 GLU cc_start: 0.7495 (OUTLIER) cc_final: 0.7194 (mt-10) REVERT: g 31 GLU cc_start: 0.7920 (tt0) cc_final: 0.7707 (mt-10) REVERT: h 19 LYS cc_start: 0.8451 (ttmm) cc_final: 0.8246 (mttt) REVERT: h 26 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.7935 (ttp80) REVERT: n 51 LYS cc_start: 0.8522 (ttpp) cc_final: 0.8248 (ttpp) REVERT: n 58 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.8069 (ttpt) REVERT: n 120 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8074 (mtmp) REVERT: n 149 ARG cc_start: 0.7658 (mtp85) cc_final: 0.7413 (mtp85) REVERT: o 30 PHE cc_start: 0.8183 (OUTLIER) cc_final: 0.6172 (m-80) REVERT: q 5 GLN cc_start: 0.7729 (mp10) cc_final: 0.7273 (mm110) REVERT: q 136 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7446 (pm20) outliers start: 83 outliers final: 32 residues processed: 1080 average time/residue: 1.8432 time to fit residues: 2522.4271 Evaluate side-chains 1064 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 1020 time to evaluate : 6.410 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 81 ARG Chi-restraints excluded: chain B residue 91 THR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain F residue 438 GLN Chi-restraints excluded: chain G residue 436 SER Chi-restraints excluded: chain G residue 536 ASP Chi-restraints excluded: chain G residue 646 SER Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain I residue 14 MET Chi-restraints excluded: chain J residue 107 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain L residue 214 ILE Chi-restraints excluded: chain M residue 42 MET Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain N residue 187 MET Chi-restraints excluded: chain O residue 157 LYS Chi-restraints excluded: chain O residue 250 ASP Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain Q residue 9 GLN Chi-restraints excluded: chain R residue 7 THR Chi-restraints excluded: chain S residue 90 LEU Chi-restraints excluded: chain U residue 37 MET Chi-restraints excluded: chain V residue 115 ILE Chi-restraints excluded: chain Z residue 5 LYS Chi-restraints excluded: chain a residue 48 MET Chi-restraints excluded: chain b residue 61 ASN Chi-restraints excluded: chain c residue 11 SER Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 85 VAL Chi-restraints excluded: chain e residue 85 LEU Chi-restraints excluded: chain h residue 26 ARG Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain n residue 58 LYS Chi-restraints excluded: chain n residue 120 LYS Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 136 GLU Chi-restraints excluded: chain q residue 144 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 705 optimal weight: 4.9990 chunk 743 optimal weight: 3.9990 chunk 678 optimal weight: 0.0370 chunk 723 optimal weight: 6.9990 chunk 435 optimal weight: 0.0770 chunk 314 optimal weight: 6.9990 chunk 567 optimal weight: 6.9990 chunk 221 optimal weight: 1.9990 chunk 653 optimal weight: 0.6980 chunk 683 optimal weight: 40.0000 chunk 720 optimal weight: 4.9990 overall best weight: 1.3620 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 GLN B 106 GLN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 GLN F 324 GLN F 435 GLN F 436 GLN H 5 ASN H 317 GLN K 97 GLN M 390 ASN O 89 ASN P 184 ASN X 15 GLN c 5 GLN i 127 HIS j 24 GLN p 133 GLN q 135 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8641 moved from start: 0.1439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.243 70558 Z= 0.465 Angle : 1.278 50.729 95260 Z= 0.825 Chirality : 0.255 6.531 10244 Planarity : 0.004 0.040 11834 Dihedral : 12.099 179.959 11229 Min Nonbonded Distance : 1.928 Molprobity Statistics. All-atom Clashscore : 4.31 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.69 % Favored : 98.29 % Rotamer: Outliers : 1.00 % Allowed : 11.27 % Favored : 87.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.75 (0.09), residues: 8161 helix: 1.84 (0.08), residues: 4339 sheet: 0.19 (0.25), residues: 393 loop : 0.53 (0.11), residues: 3429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP X 85 HIS 0.005 0.001 HIS C 160 PHE 0.029 0.001 PHE M 122 TYR 0.020 0.001 TYR O 94 ARG 0.010 0.000 ARG e 79 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1095 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 1024 time to evaluate : 6.650 Fit side-chains revert: symmetry clash REVERT: A 16 LEU cc_start: 0.8385 (OUTLIER) cc_final: 0.8145 (tp) REVERT: B 81 ARG cc_start: 0.7063 (OUTLIER) cc_final: 0.6773 (mtm-85) REVERT: C 20 LYS cc_start: 0.8452 (ttpt) cc_final: 0.8142 (tptp) REVERT: C 125 LYS cc_start: 0.8758 (mtpp) cc_final: 0.8528 (mmtm) REVERT: D 160 ASP cc_start: 0.7617 (m-30) cc_final: 0.7308 (m-30) REVERT: E 153 MET cc_start: 0.8852 (ppp) cc_final: 0.8504 (ppp) REVERT: F 438 GLN cc_start: 0.4840 (OUTLIER) cc_final: 0.4571 (pp30) REVERT: G 651 LEU cc_start: 0.8086 (mt) cc_final: 0.7854 (mt) REVERT: I 14 MET cc_start: 0.8117 (OUTLIER) cc_final: 0.6575 (mmp) REVERT: J 87 LYS cc_start: 0.7920 (ttpt) cc_final: 0.7002 (tmtt) REVERT: K 9 MET cc_start: 0.8586 (mtt) cc_final: 0.8376 (mtt) REVERT: K 59 MET cc_start: 0.8855 (tmt) cc_final: 0.8408 (tmt) REVERT: L 572 LYS cc_start: 0.8029 (mmtp) cc_final: 0.7227 (tmtt) REVERT: N 187 MET cc_start: 0.8231 (OUTLIER) cc_final: 0.7974 (mmp) REVERT: Q 9 GLN cc_start: 0.6692 (OUTLIER) cc_final: 0.6446 (tp40) REVERT: R 10 LYS cc_start: 0.8528 (mtmm) cc_final: 0.8071 (mtmm) REVERT: S 87 THR cc_start: 0.8624 (m) cc_final: 0.8392 (p) REVERT: U 37 MET cc_start: 0.8687 (OUTLIER) cc_final: 0.7199 (mmm) REVERT: V 4 LEU cc_start: 0.7717 (tp) cc_final: 0.7470 (tp) REVERT: Y 2 LYS cc_start: 0.8481 (tptm) cc_final: 0.8207 (tptp) REVERT: Y 105 ARG cc_start: 0.7491 (mtp180) cc_final: 0.7209 (tpm170) REVERT: Z 99 LYS cc_start: 0.8470 (ttpm) cc_final: 0.8229 (ttmm) REVERT: a 61 TYR cc_start: 0.8804 (p90) cc_final: 0.8400 (p90) REVERT: b 62 MET cc_start: 0.8199 (OUTLIER) cc_final: 0.7628 (mtt) REVERT: b 81 LYS cc_start: 0.8556 (mtpp) cc_final: 0.8283 (mtmm) REVERT: c 37 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.7200 (mt-10) REVERT: c 40 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8830 (mp) REVERT: e 17 MET cc_start: 0.8720 (OUTLIER) cc_final: 0.8518 (ttm) REVERT: g 31 GLU cc_start: 0.7946 (tt0) cc_final: 0.7726 (mt-10) REVERT: h 19 LYS cc_start: 0.8485 (ttmm) cc_final: 0.8268 (mttt) REVERT: h 26 ARG cc_start: 0.8307 (OUTLIER) cc_final: 0.7881 (ttp80) REVERT: h 114 MET cc_start: 0.8938 (mtt) cc_final: 0.8616 (mtt) REVERT: n 51 LYS cc_start: 0.8559 (ttpp) cc_final: 0.8284 (ttpp) REVERT: n 58 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.8145 (ttpt) REVERT: n 149 ARG cc_start: 0.7673 (mtp85) cc_final: 0.7435 (mtp85) REVERT: o 30 PHE cc_start: 0.8239 (OUTLIER) cc_final: 0.6229 (m-80) REVERT: q 5 GLN cc_start: 0.7740 (mp10) cc_final: 0.7287 (mm110) outliers start: 71 outliers final: 37 residues processed: 1057 average time/residue: 1.8705 time to fit residues: 2501.4612 Evaluate side-chains 1064 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 1013 time to evaluate : 6.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 83 ASN Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 81 ARG Chi-restraints excluded: chain B residue 91 THR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain F residue 438 GLN Chi-restraints excluded: chain G residue 436 SER Chi-restraints excluded: chain G residue 536 ASP Chi-restraints excluded: chain G residue 646 SER Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain I residue 14 MET Chi-restraints excluded: chain J residue 107 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain L residue 214 ILE Chi-restraints excluded: chain M residue 42 MET Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 138 ASN Chi-restraints excluded: chain M residue 400 MET Chi-restraints excluded: chain N residue 187 MET Chi-restraints excluded: chain O residue 250 ASP Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain Q residue 9 GLN Chi-restraints excluded: chain R residue 7 THR Chi-restraints excluded: chain S residue 90 LEU Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain U residue 37 MET Chi-restraints excluded: chain V residue 115 ILE Chi-restraints excluded: chain W residue 96 VAL Chi-restraints excluded: chain Z residue 5 LYS Chi-restraints excluded: chain a residue 48 MET Chi-restraints excluded: chain b residue 61 ASN Chi-restraints excluded: chain b residue 62 MET Chi-restraints excluded: chain c residue 11 SER Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain c residue 40 LEU Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain d residue 85 VAL Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain h residue 26 ARG Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain k residue 71 LYS Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain n residue 58 LYS Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 144 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 474 optimal weight: 7.9990 chunk 764 optimal weight: 2.9990 chunk 466 optimal weight: 0.7980 chunk 362 optimal weight: 2.9990 chunk 531 optimal weight: 0.6980 chunk 801 optimal weight: 0.4980 chunk 738 optimal weight: 0.3980 chunk 638 optimal weight: 2.9990 chunk 66 optimal weight: 7.9990 chunk 493 optimal weight: 0.9990 chunk 391 optimal weight: 2.9990 overall best weight: 0.6782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 106 GLN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 GLN F 324 GLN F 435 GLN F 436 GLN H 5 ASN K 97 GLN M 139 GLN O 89 ASN P 184 ASN X 15 GLN Y 7 GLN i 127 HIS j 24 GLN q 135 GLN r 24 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8610 moved from start: 0.1627 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.245 70558 Z= 0.453 Angle : 1.268 50.651 95260 Z= 0.821 Chirality : 0.254 6.441 10244 Planarity : 0.004 0.044 11834 Dihedral : 11.717 179.840 11229 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 4.36 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.64 % Favored : 98.34 % Rotamer: Outliers : 0.83 % Allowed : 11.52 % Favored : 87.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.84 (0.09), residues: 8161 helix: 1.92 (0.08), residues: 4325 sheet: 0.18 (0.25), residues: 393 loop : 0.57 (0.11), residues: 3443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP X 85 HIS 0.004 0.001 HIS N 112 PHE 0.029 0.001 PHE N 292 TYR 0.021 0.001 TYR L 422 ARG 0.011 0.000 ARG e 79 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16322 Ramachandran restraints generated. 8161 Oldfield, 0 Emsley, 8161 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1088 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 1029 time to evaluate : 6.505 Fit side-chains REVERT: A 16 LEU cc_start: 0.8361 (OUTLIER) cc_final: 0.8124 (tp) REVERT: C 20 LYS cc_start: 0.8435 (ttpt) cc_final: 0.8130 (tptp) REVERT: C 125 LYS cc_start: 0.8713 (mtpp) cc_final: 0.8484 (mmtm) REVERT: D 160 ASP cc_start: 0.7624 (m-30) cc_final: 0.7320 (m-30) REVERT: E 153 MET cc_start: 0.8874 (ppp) cc_final: 0.8536 (ppp) REVERT: F 438 GLN cc_start: 0.4800 (OUTLIER) cc_final: 0.4580 (pp30) REVERT: G 617 ASP cc_start: 0.7535 (m-30) cc_final: 0.7209 (m-30) REVERT: G 651 LEU cc_start: 0.8059 (mt) cc_final: 0.7829 (mt) REVERT: I 14 MET cc_start: 0.8056 (OUTLIER) cc_final: 0.6538 (mmp) REVERT: J 87 LYS cc_start: 0.7928 (ttpt) cc_final: 0.7015 (tmtt) REVERT: K 59 MET cc_start: 0.8825 (tmt) cc_final: 0.8481 (tmt) REVERT: N 187 MET cc_start: 0.8177 (OUTLIER) cc_final: 0.7923 (mmp) REVERT: Q 9 GLN cc_start: 0.6677 (OUTLIER) cc_final: 0.6432 (tp40) REVERT: R 10 LYS cc_start: 0.8500 (mtmm) cc_final: 0.8050 (mtmm) REVERT: U 37 MET cc_start: 0.8682 (OUTLIER) cc_final: 0.7196 (mmm) REVERT: W 26 ASN cc_start: 0.7766 (m-40) cc_final: 0.7559 (m-40) REVERT: Y 50 GLU cc_start: 0.7448 (tp30) cc_final: 0.7180 (tp30) REVERT: Y 105 ARG cc_start: 0.7486 (mtp180) cc_final: 0.7179 (tpm170) REVERT: Z 99 LYS cc_start: 0.8436 (ttpm) cc_final: 0.8186 (ttmm) REVERT: a 61 TYR cc_start: 0.8757 (p90) cc_final: 0.8348 (p90) REVERT: c 37 GLU cc_start: 0.7490 (OUTLIER) cc_final: 0.7184 (mt-10) REVERT: e 17 MET cc_start: 0.8715 (OUTLIER) cc_final: 0.8504 (ttm) REVERT: g 31 GLU cc_start: 0.7908 (tt0) cc_final: 0.7692 (mt-10) REVERT: g 117 LYS cc_start: 0.8517 (mmmt) cc_final: 0.8295 (mttm) REVERT: h 19 LYS cc_start: 0.8451 (ttmm) cc_final: 0.8249 (mttt) REVERT: h 26 ARG cc_start: 0.8276 (OUTLIER) cc_final: 0.7917 (ttp80) REVERT: h 114 MET cc_start: 0.8933 (mtt) cc_final: 0.8607 (mtt) REVERT: n 51 LYS cc_start: 0.8523 (ttpp) cc_final: 0.8245 (ttpp) REVERT: n 58 LYS cc_start: 0.8342 (OUTLIER) cc_final: 0.8116 (ttpt) REVERT: n 149 ARG cc_start: 0.7643 (mtp85) cc_final: 0.7418 (mtp85) REVERT: o 30 PHE cc_start: 0.8164 (OUTLIER) cc_final: 0.6155 (m-80) REVERT: q 5 GLN cc_start: 0.7744 (mp10) cc_final: 0.7284 (mm110) REVERT: r 101 LYS cc_start: 0.8024 (ttmm) cc_final: 0.7803 (ttpt) outliers start: 59 outliers final: 29 residues processed: 1056 average time/residue: 1.8662 time to fit residues: 2496.2022 Evaluate side-chains 1053 residues out of total 7199 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 1013 time to evaluate : 6.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 54 CYS Chi-restraints excluded: chain B residue 91 THR Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain F residue 105 CYS Chi-restraints excluded: chain F residue 438 GLN Chi-restraints excluded: chain G residue 436 SER Chi-restraints excluded: chain G residue 646 SER Chi-restraints excluded: chain H residue 121 TRP Chi-restraints excluded: chain I residue 11 SER Chi-restraints excluded: chain I residue 14 MET Chi-restraints excluded: chain J residue 107 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain L residue 52 MET Chi-restraints excluded: chain L residue 214 ILE Chi-restraints excluded: chain M residue 42 MET Chi-restraints excluded: chain M residue 72 LEU Chi-restraints excluded: chain N residue 187 MET Chi-restraints excluded: chain O residue 89 ASN Chi-restraints excluded: chain O residue 250 ASP Chi-restraints excluded: chain P residue 323 THR Chi-restraints excluded: chain Q residue 9 GLN Chi-restraints excluded: chain U residue 37 MET Chi-restraints excluded: chain V residue 115 ILE Chi-restraints excluded: chain Z residue 5 LYS Chi-restraints excluded: chain b residue 61 ASN Chi-restraints excluded: chain c residue 11 SER Chi-restraints excluded: chain c residue 37 GLU Chi-restraints excluded: chain d residue 10 THR Chi-restraints excluded: chain e residue 17 MET Chi-restraints excluded: chain h residue 26 ARG Chi-restraints excluded: chain i residue 78 VAL Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain k residue 71 LYS Chi-restraints excluded: chain m residue 23 ASP Chi-restraints excluded: chain n residue 58 LYS Chi-restraints excluded: chain o residue 30 PHE Chi-restraints excluded: chain q residue 4 LEU Chi-restraints excluded: chain q residue 144 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 507 optimal weight: 0.9980 chunk 680 optimal weight: 4.9990 chunk 195 optimal weight: 0.5980 chunk 588 optimal weight: 0.6980 chunk 94 optimal weight: 3.9990 chunk 177 optimal weight: 8.9990 chunk 639 optimal weight: 3.9990 chunk 267 optimal weight: 7.9990 chunk 656 optimal weight: 0.9990 chunk 80 optimal weight: 0.7980 chunk 117 optimal weight: 1.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 GLN B 106 GLN ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 GLN F 324 GLN F 435 GLN F 436 GLN H 5 ASN K 97 GLN M 139 GLN O 89 ASN P 184 ASN X 15 GLN i 127 HIS j 24 GLN p 133 GLN q 135 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3283 r_free = 0.3283 target = 0.101208 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2930 r_free = 0.2930 target = 0.080104 restraints weight = 81096.075| |-----------------------------------------------------------------------------| r_work (start): 0.2922 rms_B_bonded: 1.23 r_work: 0.2812 rms_B_bonded: 1.68 restraints_weight: 0.5000 r_work: 0.2692 rms_B_bonded: 2.77 restraints_weight: 0.2500 r_work (final): 0.2692 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2692 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2692 r_free = 0.2692 target_work(ls_wunit_k1) = 0.067 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2692 r_free = 0.2692 target_work(ls_wunit_k1) = 0.067 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2692 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8919 moved from start: 0.1626 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.244 70558 Z= 0.455 Angle : 1.270 50.664 95260 Z= 0.821 Chirality : 0.254 6.455 10244 Planarity : 0.004 0.045 11834 Dihedral : 11.611 179.939 11228 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 4.46 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.66 % Favored : 98.33 % Rotamer: Outliers : 0.80 % Allowed : 11.71 % Favored : 87.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.06 % 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: 1.86 (0.09), residues: 8161 helix: 1.93 (0.08), residues: 4324 sheet: 0.21 (0.25), residues: 393 loop : 0.59 (0.11), residues: 3444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP X 85 HIS 0.004 0.001 HIS G 101 PHE 0.032 0.001 PHE M 122 TYR 0.021 0.001 TYR L 422 ARG 0.011 0.000 ARG e 79 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 36036.14 seconds wall clock time: 623 minutes 20.52 seconds (37400.52 seconds total)