Starting phenix.real_space_refine on Sat Feb 17 00:43:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4f_32303/02_2024/7w4f_32303_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4f_32303/02_2024/7w4f_32303.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4f_32303/02_2024/7w4f_32303_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4f_32303/02_2024/7w4f_32303_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4f_32303/02_2024/7w4f_32303_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4f_32303/02_2024/7w4f_32303.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4f_32303/02_2024/7w4f_32303.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4f_32303/02_2024/7w4f_32303_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4f_32303/02_2024/7w4f_32303_updated.pdb" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 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: 8 Type Number sf(0) Gaussians Fe 28 7.16 5 Zn 1 6.06 5 P 46 5.49 5 Mg 1 5.21 5 S 482 5.16 5 C 44157 2.51 5 N 11243 2.21 5 O 12234 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 38": "OE1" <-> "OE2" Residue "A ASP 61": "OD1" <-> "OD2" Residue "A GLU 121": "OE1" <-> "OE2" Residue "A GLU 178": "OE1" <-> "OE2" Residue "A PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 298": "OE1" <-> "OE2" Residue "A ASP 390": "OD1" <-> "OD2" Residue "A GLU 447": "OE1" <-> "OE2" Residue "A GLU 448": "OE1" <-> "OE2" Residue "B ASP 55": "OD1" <-> "OD2" Residue "B GLU 131": "OE1" <-> "OE2" Residue "B ASP 208": "OD1" <-> "OD2" Residue "C ASP 52": "OD1" <-> "OD2" Residue "C PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 171": "OE1" <-> "OE2" Residue "C TYR 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 42": "OE1" <-> "OE2" Residue "E ASP 61": "OD1" <-> "OD2" Residue "E GLU 65": "OE1" <-> "OE2" Residue "E ASP 75": "OD1" <-> "OD2" Residue "E TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 35": "OD1" <-> "OD2" Residue "F GLU 38": "OE1" <-> "OE2" Residue "F TYR 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 50": "OD1" <-> "OD2" Residue "F TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 74": "OE1" <-> "OE2" Residue "G ASP 94": "OD1" <-> "OD2" Residue "G ASP 107": "OD1" <-> "OD2" Residue "G GLU 117": "OE1" <-> "OE2" Residue "G GLU 123": "OE1" <-> "OE2" Residue "G ASP 124": "OD1" <-> "OD2" Residue "G ASP 132": "OD1" <-> "OD2" Residue "H GLU 18": "OE1" <-> "OE2" Residue "H GLU 70": "OE1" <-> "OE2" Residue "H GLU 105": "OE1" <-> "OE2" Residue "I GLU 62": "OE1" <-> "OE2" Residue "I ASP 109": "OD1" <-> "OD2" Residue "J TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 107": "OE1" <-> "OE2" Residue "J PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 142": "OE1" <-> "OE2" Residue "J TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 275": "OD1" <-> "OD2" Residue "J ASP 326": "OD1" <-> "OD2" Residue "J GLU 336": "OE1" <-> "OE2" Residue "K ASP 69": "OD1" <-> "OD2" Residue "K GLU 80": "OE1" <-> "OE2" Residue "K ASP 88": "OD1" <-> "OD2" Residue "K GLU 92": "OE1" <-> "OE2" Residue "L ASP 60": "OD1" <-> "OD2" Residue "L GLU 70": "OE1" <-> "OE2" Residue "L GLU 100": "OE1" <-> "OE2" Residue "L ASP 119": "OD1" <-> "OD2" Residue "L PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 132": "OE1" <-> "OE2" Residue "L ASP 133": "OD1" <-> "OD2" Residue "L GLU 149": "OE1" <-> "OE2" Residue "M PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 54": "OE1" <-> "OE2" Residue "M GLU 107": "OE1" <-> "OE2" Residue "M GLU 211": "OE1" <-> "OE2" Residue "M ASP 255": "OD1" <-> "OD2" Residue "M GLU 283": "OE1" <-> "OE2" Residue "M GLU 320": "OE1" <-> "OE2" Residue "M ASP 321": "OD1" <-> "OD2" Residue "M ASP 347": "OD1" <-> "OD2" Residue "M ASP 364": "OD1" <-> "OD2" Residue "M GLU 396": "OE1" <-> "OE2" Residue "M PHE 546": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 619": "OD1" <-> "OD2" Residue "M ASP 640": "OD1" <-> "OD2" Residue "M GLU 647": "OE1" <-> "OE2" Residue "M ASP 658": "OD1" <-> "OD2" Residue "M ASP 693": "OD1" <-> "OD2" Residue "N PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 72": "OD1" <-> "OD2" Residue "N ASP 78": "OD1" <-> "OD2" Residue "N ASP 95": "OD1" <-> "OD2" Residue "O ASP 43": "OD1" <-> "OD2" Residue "O GLU 72": "OE1" <-> "OE2" Residue "O TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 166": "OD1" <-> "OD2" Residue "O GLU 202": "OE1" <-> "OE2" Residue "O GLU 203": "OE1" <-> "OE2" Residue "O ASP 206": "OD1" <-> "OD2" Residue "P PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 209": "OE1" <-> "OE2" Residue "P GLU 225": "OE1" <-> "OE2" Residue "Q GLU 100": "OE1" <-> "OE2" Residue "Q GLU 212": "OE1" <-> "OE2" Residue "Q GLU 260": "OE1" <-> "OE2" Residue "Q TYR 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 312": "OD1" <-> "OD2" Residue "Q GLU 315": "OE1" <-> "OE2" Residue "Q GLU 335": "OE1" <-> "OE2" Residue "Q GLU 370": "OE1" <-> "OE2" Residue "S TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 49": "OE1" <-> "OE2" Residue "S TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 36": "OE1" <-> "OE2" Residue "T GLU 61": "OE1" <-> "OE2" Residue "T ASP 69": "OD1" <-> "OD2" Residue "T GLU 78": "OE1" <-> "OE2" Residue "T ASP 87": "OD1" <-> "OD2" Residue "U PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 16": "OE1" <-> "OE2" Residue "U TYR 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 79": "OE1" <-> "OE2" Residue "V GLU 82": "OE1" <-> "OE2" Residue "V ASP 86": "OD1" <-> "OD2" Residue "W GLU 56": "OE1" <-> "OE2" Residue "W GLU 66": "OE1" <-> "OE2" Residue "W GLU 108": "OE1" <-> "OE2" Residue "W GLU 131": "OE1" <-> "OE2" Residue "W TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 107": "OD1" <-> "OD2" Residue "X ASP 111": "OD1" <-> "OD2" Residue "X ASP 114": "OD1" <-> "OD2" Residue "X GLU 117": "OE1" <-> "OE2" Residue "X GLU 123": "OE1" <-> "OE2" Residue "X GLU 125": "OE1" <-> "OE2" Residue "X ASP 132": "OD1" <-> "OD2" Residue "X GLU 143": "OE1" <-> "OE2" Residue "X ASP 146": "OD1" <-> "OD2" Residue "X ASP 150": "OD1" <-> "OD2" Residue "X TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 156": "OE1" <-> "OE2" Residue "Y ASP 88": "OD1" <-> "OD2" Residue "Y ASP 94": "OD1" <-> "OD2" Residue "Y GLU 96": "OE1" <-> "OE2" Residue "Z ASP 18": "OD1" <-> "OD2" Residue "Z TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 85": "OE1" <-> "OE2" Residue "a GLU 95": "OE1" <-> "OE2" Residue "a ASP 100": "OD1" <-> "OD2" Residue "a GLU 111": "OE1" <-> "OE2" Residue "a ASP 127": "OD1" <-> "OD2" Residue "a GLU 143": "OE1" <-> "OE2" Residue "a GLU 153": "OE1" <-> "OE2" Residue "a GLU 155": "OE1" <-> "OE2" Residue "a ASP 180": "OD1" <-> "OD2" Residue "a ASP 188": "OD1" <-> "OD2" Residue "b ASP 108": "OD1" <-> "OD2" Residue "c ASP 35": "OD1" <-> "OD2" Residue "c PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 91": "OD1" <-> "OD2" Residue "c GLU 103": "OE1" <-> "OE2" Residue "c GLU 148": "OE1" <-> "OE2" Residue "c TYR 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 179": "OE1" <-> "OE2" Residue "c GLU 185": "OE1" <-> "OE2" Residue "d ASP 6": "OD1" <-> "OD2" Residue "d GLU 12": "OE1" <-> "OE2" Residue "d TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 42": "OD1" <-> "OD2" Residue "d GLU 53": "OE1" <-> "OE2" Residue "d PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 145": "OD1" <-> "OD2" Residue "d GLU 166": "OE1" <-> "OE2" Residue "e ASP 83": "OD1" <-> "OD2" Residue "e ASP 111": "OD1" <-> "OD2" Residue "e TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 121": "OE1" <-> "OE2" Residue "e GLU 123": "OE1" <-> "OE2" Residue "e GLU 130": "OE1" <-> "OE2" Residue "f TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 64": "OE1" <-> "OE2" Residue "f ASP 65": "OD1" <-> "OD2" Residue "f GLU 68": "OE1" <-> "OE2" Residue "g ASP 89": "OD1" <-> "OD2" Residue "g PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 37": "OE1" <-> "OE2" Residue "h GLU 39": "OE1" <-> "OE2" Residue "h GLU 53": "OE1" <-> "OE2" Residue "h GLU 55": "OE1" <-> "OE2" Residue "h GLU 89": "OE1" <-> "OE2" Residue "i TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 269": "OE1" <-> "OE2" Residue "i GLU 318": "OE1" <-> "OE2" Residue "j GLU 32": "OE1" <-> "OE2" Residue "j ASP 66": "OD1" <-> "OD2" Residue "j PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 105": "OE1" <-> "OE2" Residue "j GLU 112": "OE1" <-> "OE2" Residue "k GLU 70": "OE1" <-> "OE2" Residue "l ASP 83": "OD1" <-> "OD2" Residue "l GLU 102": "OE1" <-> "OE2" Residue "l PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 145": "OE1" <-> "OE2" Residue "l ASP 179": "OD1" <-> "OD2" Residue "l ASP 197": "OD1" <-> "OD2" Residue "l ASP 297": "OD1" <-> "OD2" Residue "l PHE 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 393": "OD1" <-> "OD2" Residue "l TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 498": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 503": "OE1" <-> "OE2" Residue "l TYR 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 77": "OE1" <-> "OE2" Residue "m PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 138": "OE1" <-> "OE2" Residue "m GLU 139": "OE1" <-> "OE2" Residue "m GLU 170": "OE1" <-> "OE2" Residue "n GLU 33": "OE1" <-> "OE2" Residue "n GLU 48": "OE1" <-> "OE2" Residue "o TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 19": "OD1" <-> "OD2" Residue "o GLU 28": "OE1" <-> "OE2" Residue "o GLU 61": "OE1" <-> "OE2" Residue "o PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 108": "OD1" <-> "OD2" Residue "p PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 35": "OD1" <-> "OD2" Residue "p TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 54": "OE1" <-> "OE2" Residue "p GLU 84": "OE1" <-> "OE2" Residue "p ASP 105": "OD1" <-> "OD2" Residue "p ASP 106": "OD1" <-> "OD2" Residue "p GLU 134": "OE1" <-> "OE2" Residue "p ASP 162": "OD1" <-> "OD2" Residue "p GLU 176": "OE1" <-> "OE2" Residue "r GLU 87": "OE1" <-> "OE2" Residue "r TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 335": "OE1" <-> "OE2" Residue "r TYR 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 51": "OD1" <-> "OD2" Residue "s PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 143": "OE1" <-> "OE2" Residue "s GLU 170": "OE1" <-> "OE2" Residue "s PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 192": "OE1" <-> "OE2" Residue "s GLU 202": "OE1" <-> "OE2" Residue "s PHE 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 227": "OE1" <-> "OE2" Residue "s GLU 253": "OE1" <-> "OE2" Residue "u ASP 12": "OD1" <-> "OD2" Residue "u TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 37": "OD1" <-> "OD2" Residue "u GLU 42": "OE1" <-> "OE2" Residue "u ASP 69": "OD1" <-> "OD2" Residue "u GLU 80": "OE1" <-> "OE2" Residue "u GLU 84": "OE1" <-> "OE2" Residue "u GLU 109": "OE1" <-> "OE2" Residue "u ASP 113": "OD1" <-> "OD2" Residue "u GLU 149": "OE1" <-> "OE2" Residue "u GLU 155": "OE1" <-> "OE2" Residue "u PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 38": "OE1" <-> "OE2" Residue "v ASP 57": "OD1" <-> "OD2" Residue "v ASP 72": "OD1" <-> "OD2" Residue "v PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 91": "OE1" <-> "OE2" Residue "v ASP 94": "OD1" <-> "OD2" Residue "v GLU 105": "OE1" <-> "OE2" Residue "w GLU 79": "OE1" <-> "OE2" Residue "w GLU 189": "OE1" <-> "OE2" Residue "w GLU 213": "OE1" <-> "OE2" Residue "w GLU 238": "OE1" <-> "OE2" Residue "w TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 265": "OD1" <-> "OD2" Residue "w ASP 272": "OD1" <-> "OD2" Residue "w TYR 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 288": "OD1" <-> "OD2" Residue "w GLU 303": "OE1" <-> "OE2" Residue "w GLU 333": "OE1" <-> "OE2" Residue "w TYR 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 68192 Number of models: 1 Model: "" Number of chains: 70 Chain: "A" Number of atoms: 3328 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3328 Classifications: {'peptide': 433} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 20, 'TRANS': 410} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 1412 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1412 Classifications: {'peptide': 176} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 165} Chain: "C" Number of atoms: 1248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1248 Classifications: {'peptide': 156} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 145} Chain: "E" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 971 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "F" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 687 Classifications: {'peptide': 86} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 81} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 693 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "H" Number of atoms: 910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 910 Classifications: {'peptide': 112} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 103} Chain: "I" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 780 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 11, 'TRANS': 85} Chain breaks: 1 Chain: "J" Number of atoms: 2751 Number of conformers: 1 Conformer: "" Number of residues, atoms: 342, 2751 Classifications: {'peptide': 342} Link IDs: {'PTRANS': 22, 'TRANS': 319} Chain: "K" Number of atoms: 366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 366 Classifications: {'peptide': 43} Link IDs: {'PTRANS': 3, 'TRANS': 39} Chain: "L" Number of atoms: 1016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1016 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 6, 'TRANS': 118} Chain: "M" Number of atoms: 5296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 690, 5296 Classifications: {'peptide': 690} Link IDs: {'PTRANS': 32, 'TRANS': 657} Chain: "N" Number of atoms: 1204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1204 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 11, 'TRANS': 132} Chain: "O" Number of atoms: 1671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1671 Classifications: {'peptide': 217} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 195} Chain: "P" Number of atoms: 1738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1738 Classifications: {'peptide': 208} Link IDs: {'PTRANS': 15, 'TRANS': 192} Chain: "Q" Number of atoms: 3456 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3456 Classifications: {'peptide': 430} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 401} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'2MR:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "S" Number of atoms: 566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 566 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 741 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "U" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 643 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 11, 'TRANS': 71} Chain: "V" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1021 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 6, 'TRANS': 133} Chain: "W" Number of atoms: 1167 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1167 Classifications: {'peptide': 142} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 133} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "X" Number of atoms: 703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 703 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "Y" Number of atoms: 580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 580 Classifications: {'peptide': 67} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 60} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "Z" Number of atoms: 641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 641 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 3, 'TRANS': 76} Chain: "a" Number of atoms: 1151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1151 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "b" Number of atoms: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 819 Classifications: {'peptide': 98} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 11, 'TRANS': 86} Chain breaks: 1 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "c" Number of atoms: 1315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1315 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 20, 'TRANS': 135} Chain: "d" Number of atoms: 1461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1461 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 10, 'TRANS': 164} Chain: "e" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 867 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 8, 'TRANS': 95} Chain: "f" Number of atoms: 378 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 378 Classifications: {'peptide': 49} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 3, 'TRANS': 45} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 44 Unresolved non-hydrogen angles: 56 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'TYR:plan': 1, 'HIS:plan': 1, 'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 27 Chain: "g" Number of atoms: 1005 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 1005 Classifications: {'peptide': 122} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 110} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "h" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 867 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 7, 'TRANS': 97} Chain: "i" Number of atoms: 2710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 347, 2710 Classifications: {'peptide': 347} Link IDs: {'PCIS': 2, 'PTRANS': 16, 'TRANS': 328} Chain: "j" Number of atoms: 914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 914 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "k" Number of atoms: 748 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 748 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "l" Number of atoms: 4816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4816 Classifications: {'peptide': 606} Link IDs: {'PTRANS': 28, 'TRANS': 577} Chain: "m" Number of atoms: 1292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1292 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 3, 'TRANS': 171} Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 38 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 30 Chain: "n" Number of atoms: 479 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 479 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 2, 'TRANS': 53} Chain: "o" Number of atoms: 1062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1062 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 11, 'TRANS': 116} Chain: "p" Number of atoms: 1534 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1534 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 17, 'TRANS': 160} Chain: "r" Number of atoms: 3631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3631 Classifications: {'peptide': 459} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 438} Chain: "s" Number of atoms: 2508 Number of conformers: 1 Conformer: "" Number of residues, atoms: 318, 2508 Classifications: {'peptide': 318} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 296} Chain: "u" Number of atoms: 1398 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1398 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 12, 'TRANS': 158} Chain: "v" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1021 Classifications: {'peptide': 124} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 116} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 46 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "w" Number of atoms: 2582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2582 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 303} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "A" Number of atoms: 83 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 83 Unusual residues: {'FMN': 1, 'NAI': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 67 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 67 Unusual residues: {'PEE': 1, 'SF4': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 125 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 125 Unusual residues: {'PEE': 1, 'PLX': 1, 'SF4': 1, 'UQ1': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "G" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 49 Chain: "J" Number of atoms: 133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 133 Unusual residues: {' UQ': 1, 'NDP': 1, 'PLX': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 24 Planarities with less than four sites: {' UQ:plan-2': 1, ' UQ:plan-3': 1, ' UQ:plan-4': 1, ' UQ:plan-5': 1, ' UQ:plan-6': 1, ' UQ:plan-7': 1} Unresolved non-hydrogen planarities: 30 Chain: "M" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 21 Unusual residues: {' MG': 1, 'FES': 1, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "O" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 18 Unusual residues: {'UQ1': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 94 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Chain: "W" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 41 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "X" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 152 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "e" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "g" Number of atoms: 152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 152 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "i" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 47 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "j" Number of atoms: 93 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 93 Unusual residues: {'PEE': 1, 'PLX': 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: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 94 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Chain: "l" Number of atoms: 336 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 336 Unusual residues: {'CDL': 2, 'PEE': 3} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 17 Chain: "o" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 100 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Chain: "r" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Chain: "s" Number of atoms: 178 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 178 Unusual residues: {' UQ': 1, 'CDL': 1, 'PEE': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 41 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {' UQ:plan-3': 1, ' UQ:plan-4': 1, ' UQ:plan-5': 1, ' UQ:plan-6': 1, ' UQ:plan-7': 1} Unresolved non-hydrogen planarities: 25 Chain: "u" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 55 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 45 Chain: "w" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2716 SG CYS A 382 47.209 49.369 172.149 1.00 24.79 S ATOM 3058 SG CYS A 425 46.470 46.018 177.813 1.00 23.53 S ATOM 2736 SG CYS A 385 44.115 44.782 171.933 1.00 37.73 S ATOM 2697 SG CYS A 379 41.719 49.708 175.721 1.00 19.99 S ATOM 3959 SG CYS B 113 36.284 64.726 136.931 1.00 19.79 S ATOM 3978 SG CYS B 116 41.428 62.585 140.688 1.00 9.24 S ATOM 4001 SG CYS B 119 42.546 65.154 135.202 1.00 3.09 S ATOM 4330 SG CYS B 162 40.180 59.404 135.745 1.00 10.46 S ATOM 4028 SG CYS B 123 48.487 68.302 130.807 1.00 3.36 S ATOM 4254 SG CYS B 152 47.094 66.550 124.747 1.00 7.19 S ATOM 4301 SG CYS B 158 45.179 62.681 129.696 1.00 21.08 S ATOM 4280 SG CYS B 155 51.096 63.100 128.318 1.00 7.72 S ATOM 5722 SG CYS C 166 53.706 66.898 120.626 1.00 18.88 S ATOM 4994 SG CYS C 72 54.373 68.085 114.250 1.00 13.48 S ATOM 4988 SG CYS C 71 59.574 66.835 117.249 1.00 11.22 S ATOM 5492 SG CYS C 136 55.927 71.867 119.511 1.00 13.45 S ATOM 14947 SG CYS M 131 40.381 62.591 152.775 1.00 8.22 S ATOM 14926 SG CYS M 128 44.122 58.137 149.863 1.00 8.29 S ATOM 14987 SG CYS M 137 46.112 61.772 155.106 1.00 12.35 S ATOM 15319 SG CYS M 179 44.068 61.483 166.031 1.00 19.00 S ATOM 15673 SG CYS M 226 40.868 64.251 161.877 1.00 14.22 S ATOM 15343 SG CYS M 182 38.396 64.058 167.978 1.00 25.71 S ATOM 15296 SG CYS M 176 38.426 58.757 164.448 1.00 13.07 S ATOM 14544 SG CYS M 78 55.576 57.315 170.229 1.00 15.41 S ATOM 14645 SG CYS M 92 53.753 59.287 172.663 1.00 23.27 S ATOM 14433 SG CYS M 64 49.402 59.259 170.182 1.00 19.53 S ATOM 14519 SG CYS M 75 50.670 57.393 167.161 1.00 10.53 S ATOM 21482 SG CYS O 135 31.536 31.557 180.054 1.00 52.67 S ATOM 21516 SG CYS O 140 31.707 27.970 181.000 1.00 61.99 S ATOM 21796 SG CYS O 176 35.962 33.071 182.612 1.00 58.36 S ATOM 21819 SG CYS O 180 36.463 29.897 183.658 1.00 59.88 S ATOM 28555 SG CYS T 86 29.163 51.115 144.590 1.00 25.96 S ATOM 28733 SG CYS T 111 30.276 54.657 145.436 1.00 29.79 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1' ADP w 401 " occ=0.61 ... (25 atoms not shown) pdb=" PB ADP w 401 " occ=0.61 Time building chain proxies: 26.70, per 1000 atoms: 0.39 Number of scatterers: 68192 At special positions: 0 Unit cell: (212.993, 223.972, 228.363, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Zn 1 29.99 Fe 28 26.01 S 482 16.00 P 46 15.00 Mg 1 11.99 O 12234 8.00 N 11243 7.00 C 44157 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=9, symmetry=0 Simple disulfide: pdb=" SG CYS F 24 " - pdb=" SG CYS F 58 " distance=2.03 Simple disulfide: pdb=" SG CYS V 18 " - pdb=" SG CYS V 75 " distance=2.03 Simple disulfide: pdb=" SG CYS V 95 " - pdb=" SG CYS V 115 " distance=2.03 Simple disulfide: pdb=" SG CYS d 113 " - pdb=" SG CYS d 125 " distance=2.03 Simple disulfide: pdb=" SG CYS h 33 " - pdb=" SG CYS h 66 " distance=2.03 Simple disulfide: pdb=" SG CYS h 43 " - pdb=" SG CYS h 56 " distance=2.04 Simple disulfide: pdb=" SG CYS u 46 " - pdb=" SG CYS u 56 " distance=2.03 Simple disulfide: pdb=" SG CYS u 78 " - pdb=" SG CYS u 110 " distance=2.03 Simple disulfide: pdb=" SG CYS u 88 " - pdb=" SG CYS u 100 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 20.12 Conformation dependent library (CDL) restraints added in 9.0 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES M 803 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 78 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 75 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 92 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 64 " pdb=" FES O 301 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 180 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 140 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 135 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 176 " pdb=" SF4 A 501 " pdb="FE1 SF4 A 501 " - pdb=" SG CYS A 382 " pdb="FE3 SF4 A 501 " - pdb=" SG CYS A 385 " pdb="FE2 SF4 A 501 " - pdb=" SG CYS A 425 " pdb="FE4 SF4 A 501 " - pdb=" SG CYS A 379 " pdb=" SF4 B 301 " pdb="FE2 SF4 B 301 " - pdb=" SG CYS B 116 " pdb="FE1 SF4 B 301 " - pdb=" SG CYS B 113 " pdb="FE4 SF4 B 301 " - pdb=" SG CYS B 162 " pdb="FE3 SF4 B 301 " - pdb=" SG CYS B 119 " pdb=" SF4 B 302 " pdb="FE2 SF4 B 302 " - pdb=" SG CYS B 152 " pdb="FE1 SF4 B 302 " - pdb=" SG CYS B 123 " pdb="FE3 SF4 B 302 " - pdb=" SG CYS B 158 " pdb="FE4 SF4 B 302 " - pdb=" SG CYS B 155 " pdb=" SF4 C 202 " pdb="FE1 SF4 C 202 " - pdb=" SG CYS C 166 " pdb="FE2 SF4 C 202 " - pdb=" SG CYS C 72 " pdb="FE3 SF4 C 202 " - pdb=" SG CYS C 71 " pdb="FE4 SF4 C 202 " - pdb=" SG CYS C 136 " pdb=" SF4 M 801 " pdb="FE3 SF4 M 801 " - pdb=" NE2 HIS M 124 " pdb="FE4 SF4 M 801 " - pdb=" SG CYS M 137 " pdb="FE2 SF4 M 801 " - pdb=" SG CYS M 128 " pdb="FE1 SF4 M 801 " - pdb=" SG CYS M 131 " pdb=" SF4 M 802 " pdb="FE4 SF4 M 802 " - pdb=" SG CYS M 176 " pdb="FE1 SF4 M 802 " - pdb=" SG CYS M 179 " pdb="FE2 SF4 M 802 " - pdb=" SG CYS M 226 " pdb="FE3 SF4 M 802 " - pdb=" SG CYS M 182 " Number of angles added : 81 Zn2+ tetrahedral coordination pdb=" ZN T 201 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 111 " pdb="ZN ZN T 201 " - pdb=" NE2 HIS T 95 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 86 " 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 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: 353 helices and 29 sheets defined 52.6% alpha, 4.3% 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 37 through 39 No H-bonds generated for 'chain 'A' and resid 37 through 39' Processing helix chain 'A' and resid 53 through 58 Processing helix chain 'A' and resid 65 through 71 Processing helix chain 'A' and resid 73 through 82 Processing helix chain 'A' and resid 95 through 102 removed outlier: 4.184A pdb=" N MET A 102 " --> pdb=" O LYS A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 133 Processing helix chain 'A' and resid 135 through 149 Processing helix chain 'A' and resid 163 through 178 Processing helix chain 'A' and resid 204 through 207 Processing helix chain 'A' and resid 209 through 216 Processing helix chain 'A' and resid 235 through 237 No H-bonds generated for 'chain 'A' and resid 235 through 237' Processing helix chain 'A' and resid 245 through 257 removed outlier: 3.507A pdb=" N SER A 251 " --> pdb=" O THR A 247 " (cutoff:3.500A) Proline residue: A 252 - end of helix Processing helix chain 'A' and resid 259 through 264 Processing helix chain 'A' and resid 296 through 303 Processing helix chain 'A' and resid 311 through 313 No H-bonds generated for 'chain 'A' and resid 311 through 313' Processing helix chain 'A' and resid 329 through 332 No H-bonds generated for 'chain 'A' and resid 329 through 332' Processing helix chain 'A' and resid 339 through 344 Processing helix chain 'A' and resid 363 through 377 Processing helix chain 'A' and resid 383 through 401 removed outlier: 4.425A pdb=" N ASP A 390 " --> pdb=" O ARG A 386 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS A 401 " --> pdb=" O ALA A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 419 removed outlier: 4.048A pdb=" N ASP A 410 " --> pdb=" O PRO A 406 " (cutoff:3.500A) Processing helix chain 'A' and resid 427 through 456 Proline residue: A 434 - end of helix removed outlier: 3.581A pdb=" N ARG A 443 " --> pdb=" O ILE A 439 " (cutoff:3.500A) Proline residue: A 444 - end of helix Processing helix chain 'B' and resid 50 through 62 Processing helix chain 'B' and resid 64 through 78 removed outlier: 3.561A pdb=" N PHE B 78 " --> pdb=" O LEU B 74 " (cutoff:3.500A) Processing helix chain 'B' and resid 118 through 122 Processing helix chain 'B' and resid 157 through 161 Processing helix chain 'B' and resid 181 through 183 No H-bonds generated for 'chain 'B' and resid 181 through 183' Processing helix chain 'B' and resid 187 through 206 removed outlier: 5.640A pdb=" N ALA B 199 " --> pdb=" O ASP B 195 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N GLU B 200 " --> pdb=" O LYS B 196 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA B 203 " --> pdb=" O ALA B 199 " (cutoff:3.500A) Processing helix chain 'B' and resid 209 through 211 No H-bonds generated for 'chain 'B' and resid 209 through 211' Processing helix chain 'C' and resid 42 through 59 Processing helix chain 'C' and resid 71 through 80 removed outlier: 3.745A pdb=" N GLU C 75 " --> pdb=" O CYS C 71 " (cutoff:3.500A) Processing helix chain 'C' and resid 86 through 89 Processing helix chain 'C' and resid 97 through 99 No H-bonds generated for 'chain 'C' and resid 97 through 99' Processing helix chain 'C' and resid 111 through 122 Proline residue: C 115 - end of helix Processing helix chain 'C' and resid 135 through 139 Processing helix chain 'C' and resid 141 through 143 No H-bonds generated for 'chain 'C' and resid 141 through 143' Processing helix chain 'C' and resid 153 through 155 No H-bonds generated for 'chain 'C' and resid 153 through 155' Processing helix chain 'C' and resid 170 through 186 Processing helix chain 'C' and resid 189 through 195 Processing helix chain 'E' and resid 25 through 50 Proline residue: E 44 - end of helix Processing helix chain 'E' and resid 56 through 69 Processing helix chain 'E' and resid 76 through 94 Processing helix chain 'E' and resid 100 through 106 removed outlier: 4.333A pdb=" N PHE E 106 " --> pdb=" O HIS E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 118 through 124 Processing helix chain 'F' and resid 31 through 39 Processing helix chain 'F' and resid 41 through 47 Processing helix chain 'F' and resid 70 through 72 No H-bonds generated for 'chain 'F' and resid 70 through 72' Processing helix chain 'F' and resid 84 through 94 Processing helix chain 'G' and resid 76 through 88 Processing helix chain 'G' and resid 112 through 126 Processing helix chain 'G' and resid 132 through 137 removed outlier: 6.631A pdb=" N LYS G 137 " --> pdb=" O ILE G 133 " (cutoff:3.500A) Processing helix chain 'G' and resid 141 through 152 Processing helix chain 'H' and resid 20 through 37 removed outlier: 4.007A pdb=" N GLN H 37 " --> pdb=" O ASP H 33 " (cutoff:3.500A) Processing helix chain 'H' and resid 43 through 60 Processing helix chain 'H' and resid 65 through 72 Processing helix chain 'H' and resid 78 through 97 Processing helix chain 'I' and resid 6 through 16 Processing helix chain 'I' and resid 20 through 22 No H-bonds generated for 'chain 'I' and resid 20 through 22' Processing helix chain 'I' and resid 54 through 56 No H-bonds generated for 'chain 'I' and resid 54 through 56' Processing helix chain 'I' and resid 60 through 62 No H-bonds generated for 'chain 'I' and resid 60 through 62' Processing helix chain 'J' and resid 38 through 40 No H-bonds generated for 'chain 'J' and resid 38 through 40' Processing helix chain 'J' and resid 64 through 75 removed outlier: 4.157A pdb=" N TYR J 68 " --> pdb=" O PHE J 64 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 97 removed outlier: 3.651A pdb=" N MET J 92 " --> pdb=" O TYR J 89 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N HIS J 93 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Proline residue: J 96 - end of helix Processing helix chain 'J' and resid 113 through 120 Processing helix chain 'J' and resid 141 through 145 Processing helix chain 'J' and resid 147 through 159 Processing helix chain 'J' and resid 179 through 194 Processing helix chain 'J' and resid 214 through 222 removed outlier: 3.636A pdb=" N MET J 220 " --> pdb=" O TYR J 216 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N ARG J 221 " --> pdb=" O PHE J 217 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N TRP J 222 " --> pdb=" O ALA J 218 " (cutoff:3.500A) Processing helix chain 'J' and resid 229 through 232 Processing helix chain 'J' and resid 242 through 254 Processing helix chain 'J' and resid 256 through 258 No H-bonds generated for 'chain 'J' and resid 256 through 258' Processing helix chain 'J' and resid 273 through 284 Processing helix chain 'J' and resid 295 through 307 removed outlier: 4.008A pdb=" N VAL J 307 " --> pdb=" O ARG J 303 " (cutoff:3.500A) Processing helix chain 'J' and resid 316 through 322 Processing helix chain 'J' and resid 335 through 338 Processing helix chain 'J' and resid 345 through 347 No H-bonds generated for 'chain 'J' and resid 345 through 347' Processing helix chain 'J' and resid 350 through 356 removed outlier: 5.760A pdb=" N ARG J 355 " --> pdb=" O GLU J 351 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N HIS J 356 " --> pdb=" O VAL J 352 " (cutoff:3.500A) Processing helix chain 'J' and resid 359 through 361 No H-bonds generated for 'chain 'J' and resid 359 through 361' Processing helix chain 'J' and resid 366 through 368 No H-bonds generated for 'chain 'J' and resid 366 through 368' Processing helix chain 'K' and resid 77 through 80 Processing helix chain 'K' and resid 85 through 95 removed outlier: 4.543A pdb=" N LYS K 95 " --> pdb=" O VAL K 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 65 No H-bonds generated for 'chain 'L' and resid 62 through 65' Processing helix chain 'L' and resid 70 through 73 No H-bonds generated for 'chain 'L' and resid 70 through 73' Processing helix chain 'L' and resid 131 through 141 Processing helix chain 'L' and resid 161 through 164 Processing helix chain 'M' and resid 49 through 56 removed outlier: 4.056A pdb=" N VAL M 56 " --> pdb=" O ALA M 52 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 122 Processing helix chain 'M' and resid 138 through 146 Processing helix chain 'M' and resid 173 through 175 No H-bonds generated for 'chain 'M' and resid 173 through 175' Processing helix chain 'M' and resid 181 through 188 Processing helix chain 'M' and resid 201 through 203 No H-bonds generated for 'chain 'M' and resid 201 through 203' Processing helix chain 'M' and resid 219 through 225 removed outlier: 3.698A pdb=" N ILE M 225 " --> pdb=" O ILE M 222 " (cutoff:3.500A) Processing helix chain 'M' and resid 288 through 292 Processing helix chain 'M' and resid 294 through 298 Processing helix chain 'M' and resid 319 through 332 Processing helix chain 'M' and resid 335 through 337 No H-bonds generated for 'chain 'M' and resid 335 through 337' Processing helix chain 'M' and resid 348 through 360 Processing helix chain 'M' and resid 382 through 385 Processing helix chain 'M' and resid 392 through 396 Processing helix chain 'M' and resid 407 through 410 No H-bonds generated for 'chain 'M' and resid 407 through 410' Processing helix chain 'M' and resid 412 through 424 Processing helix chain 'M' and resid 449 through 456 Processing helix chain 'M' and resid 461 through 467 Processing helix chain 'M' and resid 478 through 482 Processing helix chain 'M' and resid 486 through 503 Processing helix chain 'M' and resid 522 through 528 Processing helix chain 'M' and resid 535 through 539 Processing helix chain 'M' and resid 619 through 630 Processing helix chain 'M' and resid 639 through 649 Processing helix chain 'M' and resid 651 through 653 No H-bonds generated for 'chain 'M' and resid 651 through 653' Processing helix chain 'M' and resid 665 through 674 removed outlier: 3.561A pdb=" N LYS M 673 " --> pdb=" O ASN M 669 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LEU M 674 " --> pdb=" O GLU M 670 " (cutoff:3.500A) Processing helix chain 'M' and resid 691 through 693 No H-bonds generated for 'chain 'M' and resid 691 through 693' Processing helix chain 'M' and resid 699 through 702 No H-bonds generated for 'chain 'M' and resid 699 through 702' Processing helix chain 'M' and resid 705 through 715 Processing helix chain 'N' and resid 3 through 17 removed outlier: 3.765A pdb=" N HIS N 17 " --> pdb=" O GLN N 13 " (cutoff:3.500A) Processing helix chain 'N' and resid 20 through 30 Processing helix chain 'N' and resid 79 through 81 No H-bonds generated for 'chain 'N' and resid 79 through 81' Processing helix chain 'N' and resid 84 through 90 Processing helix chain 'O' and resid 57 through 69 removed outlier: 3.767A pdb=" N ASN O 69 " --> pdb=" O ALA O 65 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 90 removed outlier: 4.389A pdb=" N LEU O 80 " --> pdb=" O ALA O 77 " (cutoff:3.500A) Proline residue: O 81 - end of helix Processing helix chain 'O' and resid 95 through 104 Processing helix chain 'O' and resid 109 through 118 Processing helix chain 'O' and resid 138 through 142 Processing helix chain 'O' and resid 145 through 156 Processing helix chain 'O' and resid 198 through 209 Processing helix chain 'P' and resid 52 through 68 Processing helix chain 'P' and resid 90 through 102 removed outlier: 4.801A pdb=" N ILE P 94 " --> pdb=" O ASP P 91 " (cutoff:3.500A) Proline residue: P 95 - end of helix Processing helix chain 'P' and resid 161 through 174 removed outlier: 3.799A pdb=" N TRP P 165 " --> pdb=" O ALA P 162 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU P 167 " --> pdb=" O ASN P 164 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N MET P 173 " --> pdb=" O ILE P 170 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N PHE P 174 " --> pdb=" O TRP P 171 " (cutoff:3.500A) Processing helix chain 'P' and resid 243 through 245 No H-bonds generated for 'chain 'P' and resid 243 through 245' Processing helix chain 'Q' and resid 41 through 47 removed outlier: 3.955A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N PHE Q 47 " --> pdb=" O TRP Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 58 through 60 No H-bonds generated for 'chain 'Q' and resid 58 through 60' Processing helix chain 'Q' and resid 120 through 126 Processing helix chain 'Q' and resid 133 through 139 removed outlier: 3.837A pdb=" N ASP Q 137 " --> pdb=" O LEU Q 133 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG Q 138 " --> pdb=" O PRO Q 134 " (cutoff:3.500A) Processing helix chain 'Q' and resid 144 through 159 Processing helix chain 'Q' and resid 165 through 194 Processing helix chain 'Q' and resid 198 through 218 removed outlier: 4.009A pdb=" N GLU Q 205 " --> pdb=" O PHE Q 201 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N GLU Q 206 " --> pdb=" O TRP Q 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 240 through 262 removed outlier: 3.828A pdb=" N ASN Q 250 " --> pdb=" O GLU Q 246 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N SER Q 252 " --> pdb=" O SER Q 248 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N PHE Q 253 " --> pdb=" O LYS Q 249 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ARG Q 254 " --> pdb=" O ASN Q 250 " (cutoff:3.500A) Processing helix chain 'Q' and resid 266 through 272 Processing helix chain 'Q' and resid 280 through 285 Processing helix chain 'Q' and resid 290 through 296 removed outlier: 4.567A pdb=" N GLY Q 295 " --> pdb=" O MET Q 292 " (cutoff:3.500A) Processing helix chain 'Q' and resid 302 through 305 No H-bonds generated for 'chain 'Q' and resid 302 through 305' Processing helix chain 'Q' and resid 311 through 313 No H-bonds generated for 'chain 'Q' and resid 311 through 313' Processing helix chain 'Q' and resid 326 through 349 Processing helix chain 'Q' and resid 368 through 371 No H-bonds generated for 'chain 'Q' and resid 368 through 371' Processing helix chain 'Q' and resid 375 through 386 Processing helix chain 'Q' and resid 427 through 438 removed outlier: 3.677A pdb=" N LEU Q 435 " --> pdb=" O HIS Q 431 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N ASP Q 436 " --> pdb=" O LEU Q 432 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N LYS Q 437 " --> pdb=" O ALA Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 454 Processing helix chain 'Q' and resid 458 through 462 Processing helix chain 'S' and resid 2 through 4 No H-bonds generated for 'chain 'S' and resid 2 through 4' Processing helix chain 'S' and resid 6 through 29 removed outlier: 3.675A pdb=" N ILE S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) Proline residue: S 19 - end of helix Processing helix chain 'S' and resid 42 through 55 Processing helix chain 'S' and resid 66 through 68 No H-bonds generated for 'chain 'S' and resid 66 through 68' Processing helix chain 'T' and resid 50 through 55 Processing helix chain 'T' and resid 67 through 72 Processing helix chain 'T' and resid 91 through 93 No H-bonds generated for 'chain 'T' and resid 91 through 93' Processing helix chain 'U' and resid 4 through 15 Processing helix chain 'U' and resid 17 through 35 Proline residue: U 33 - end of helix Processing helix chain 'U' and resid 39 through 47 Processing helix chain 'U' and resid 79 through 82 No H-bonds generated for 'chain 'U' and resid 79 through 82' Processing helix chain 'V' and resid 3 through 11 Processing helix chain 'V' and resid 18 through 43 Processing helix chain 'V' and resid 49 through 81 Processing helix chain 'V' and resid 87 through 105 Processing helix chain 'V' and resid 108 through 131 Processing helix chain 'W' and resid 32 through 99 Proline residue: W 73 - end of helix removed outlier: 3.974A pdb=" N LYS W 99 " --> pdb=" O ALA W 95 " (cutoff:3.500A) Processing helix chain 'W' and resid 130 through 138 Processing helix chain 'X' and resid 76 through 88 Processing helix chain 'X' and resid 112 through 126 Processing helix chain 'X' and resid 132 through 135 No H-bonds generated for 'chain 'X' and resid 132 through 135' Processing helix chain 'X' and resid 141 through 151 Processing helix chain 'Y' and resid 52 through 75 Processing helix chain 'Y' and resid 77 through 81 removed outlier: 3.854A pdb=" N LEU Y 81 " --> pdb=" O ASP Y 78 " (cutoff:3.500A) Processing helix chain 'Y' and resid 89 through 91 No H-bonds generated for 'chain 'Y' and resid 89 through 91' Processing helix chain 'Z' and resid 19 through 21 No H-bonds generated for 'chain 'Z' and resid 19 through 21' Processing helix chain 'Z' and resid 28 through 39 removed outlier: 3.691A pdb=" N ARG Z 39 " --> pdb=" O LYS Z 35 " (cutoff:3.500A) Processing helix chain 'Z' and resid 46 through 48 No H-bonds generated for 'chain 'Z' and resid 46 through 48' Processing helix chain 'Z' and resid 50 through 54 removed outlier: 3.795A pdb=" N SER Z 54 " --> pdb=" O TRP Z 51 " (cutoff:3.500A) Processing helix chain 'Z' and resid 63 through 67 Processing helix chain 'Z' and resid 71 through 86 Processing helix chain 'a' and resid 62 through 92 Proline residue: a 81 - end of helix Processing helix chain 'a' and resid 110 through 112 No H-bonds generated for 'chain 'a' and resid 110 through 112' Processing helix chain 'a' and resid 116 through 125 Processing helix chain 'a' and resid 129 through 163 Processing helix chain 'a' and resid 176 through 178 No H-bonds generated for 'chain 'a' and resid 176 through 178' Processing helix chain 'b' and resid 6 through 26 Processing helix chain 'b' and resid 70 through 73 No H-bonds generated for 'chain 'b' and resid 70 through 73' Processing helix chain 'b' and resid 76 through 88 Processing helix chain 'c' and resid 34 through 36 No H-bonds generated for 'chain 'c' and resid 34 through 36' Processing helix chain 'c' and resid 45 through 54 Processing helix chain 'c' and resid 83 through 85 No H-bonds generated for 'chain 'c' and resid 83 through 85' Processing helix chain 'c' and resid 109 through 111 No H-bonds generated for 'chain 'c' and resid 109 through 111' Processing helix chain 'c' and resid 128 through 149 Processing helix chain 'd' and resid 29 through 57 removed outlier: 4.804A pdb=" N ARG d 43 " --> pdb=" O LEU d 39 " (cutoff:3.500A) Proline residue: d 44 - end of helix Processing helix chain 'd' and resid 74 through 76 No H-bonds generated for 'chain 'd' and resid 74 through 76' Processing helix chain 'd' and resid 82 through 124 removed outlier: 3.819A pdb=" N GLY d 118 " --> pdb=" O GLN d 114 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N GLU d 119 " --> pdb=" O GLN d 115 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N SER d 120 " --> pdb=" O ARG d 116 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR d 121 " --> pdb=" O GLU d 117 " (cutoff:3.500A) removed outlier: 5.874A pdb=" N ARG d 122 " --> pdb=" O GLY d 118 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N GLN d 123 " --> pdb=" O GLU d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 126 through 143 Processing helix chain 'd' and resid 152 through 174 Processing helix chain 'e' and resid 66 through 69 No H-bonds generated for 'chain 'e' and resid 66 through 69' Processing helix chain 'e' and resid 80 through 94 Processing helix chain 'e' and resid 98 through 107 Processing helix chain 'e' and resid 115 through 132 Processing helix chain 'e' and resid 144 through 146 No H-bonds generated for 'chain 'e' and resid 144 through 146' Processing helix chain 'f' and resid 41 through 73 Processing helix chain 'g' and resid 18 through 22 Processing helix chain 'g' and resid 31 through 50 Processing helix chain 'g' and resid 60 through 98 removed outlier: 3.867A pdb=" N TYR g 76 " --> pdb=" O PHE g 72 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 102 No H-bonds generated for 'chain 'g' and resid 100 through 102' Processing helix chain 'h' and resid 6 through 10 Processing helix chain 'h' and resid 16 through 18 No H-bonds generated for 'chain 'h' and resid 16 through 18' Processing helix chain 'h' and resid 26 through 28 No H-bonds generated for 'chain 'h' and resid 26 through 28' Processing helix chain 'h' and resid 34 through 44 Processing helix chain 'h' and resid 49 through 55 removed outlier: 3.866A pdb=" N LYS h 54 " --> pdb=" O ILE h 50 " (cutoff:3.500A) Processing helix chain 'h' and resid 57 through 68 Processing helix chain 'h' and resid 70 through 89 Processing helix chain 'h' and resid 96 through 98 No H-bonds generated for 'chain 'h' and resid 96 through 98' Processing helix chain 'i' and resid 3 through 22 Processing helix chain 'i' and resid 26 through 44 Proline residue: i 42 - end of helix Processing helix chain 'i' and resid 50 through 80 Processing helix chain 'i' and resid 92 through 106 Processing helix chain 'i' and resid 113 through 121 removed outlier: 4.167A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 3.824A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ALA i 137 " --> pdb=" O TRP i 133 " (cutoff:3.500A) Proline residue: i 138 - end of helix Processing helix chain 'i' and resid 146 through 148 No H-bonds generated for 'chain 'i' and resid 146 through 148' Processing helix chain 'i' and resid 151 through 171 removed outlier: 4.050A pdb=" N ASN i 171 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 175 through 192 Processing helix chain 'i' and resid 198 through 221 Processing helix chain 'i' and resid 227 through 235 removed outlier: 3.805A pdb=" N HIS i 232 " --> pdb=" O LEU i 228 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N THR i 233 " --> pdb=" O SER i 229 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N TRP i 234 " --> pdb=" O LEU i 230 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N ASN i 235 " --> pdb=" O SER i 231 " (cutoff:3.500A) Processing helix chain 'i' and resid 238 through 252 Processing helix chain 'i' and resid 258 through 272 Proline residue: i 262 - end of helix Processing helix chain 'i' and resid 277 through 300 removed outlier: 4.471A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ASN i 289 " --> pdb=" O THR i 285 " (cutoff:3.500A) Processing helix chain 'i' and resid 310 through 316 Processing helix chain 'i' and resid 326 through 334 Processing helix chain 'i' and resid 337 through 346 Proline residue: i 341 - end of helix Processing helix chain 'j' and resid 2 through 24 Processing helix chain 'j' and resid 56 through 80 removed outlier: 4.047A pdb=" N LEU j 67 " --> pdb=" O LEU j 63 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLU j 68 " --> pdb=" O LEU j 64 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ILE j 69 " --> pdb=" O PHE j 65 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ALA j 70 " --> pdb=" O ASP j 66 " (cutoff:3.500A) Proline residue: j 74 - end of helix removed outlier: 5.521A pdb=" N TRP j 77 " --> pdb=" O LEU j 73 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N GLN j 80 " --> pdb=" O PRO j 76 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 107 Processing helix chain 'k' and resid 3 through 20 Processing helix chain 'k' and resid 26 through 51 Processing helix chain 'k' and resid 55 through 85 removed outlier: 3.950A pdb=" N MET k 58 " --> pdb=" O LEU k 55 " (cutoff:3.500A) Proline residue: k 60 - end of helix Processing helix chain 'k' and resid 90 through 92 No H-bonds generated for 'chain 'k' and resid 90 through 92' Processing helix chain 'l' and resid 3 through 23 removed outlier: 3.732A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU l 15 " --> pdb=" O THR l 11 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N THR l 16 " --> pdb=" O LEU l 12 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ILE l 17 " --> pdb=" O THR l 13 " (cutoff:3.500A) Proline residue: l 18 - end of helix removed outlier: 5.000A pdb=" N ASN l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 32 through 57 removed outlier: 4.619A pdb=" N VAL l 49 " --> pdb=" O THR 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: 3.923A 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 Processing helix chain 'l' and resid 162 through 193 removed outlier: 3.994A 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 224 Processing helix chain 'l' and resid 227 through 229 No H-bonds generated for 'chain 'l' and resid 227 through 229' Processing helix chain 'l' and resid 231 through 238 removed outlier: 3.908A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N GLU l 238 " --> pdb=" O PRO l 234 " (cutoff:3.500A) Processing helix chain 'l' and resid 241 through 246 Processing helix chain 'l' and resid 255 through 262 Processing helix chain 'l' and resid 264 through 269 removed outlier: 4.284A pdb=" N THR l 269 " --> pdb=" O PRO l 265 " (cutoff:3.500A) Processing helix chain 'l' and resid 271 through 294 removed outlier: 3.648A pdb=" N ILE l 293 " --> pdb=" O ALA l 289 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N THR l 294 " --> pdb=" O LEU l 290 " (cutoff:3.500A) Processing helix chain 'l' and resid 298 through 319 Processing helix chain 'l' and resid 322 through 349 removed outlier: 4.160A pdb=" N PHE l 334 " --> pdb=" O CYS l 330 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N PHE l 335 " --> pdb=" O MET 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: 5.126A pdb=" N LEU l 394 " --> pdb=" O TYR l 390 " (cutoff:3.500A) Processing helix chain 'l' and resid 406 through 431 removed outlier: 3.970A pdb=" N ALA l 420 " --> pdb=" O THR l 416 " (cutoff:3.500A) Processing helix chain 'l' and resid 448 through 470 removed outlier: 5.860A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N PHE l 466 " --> pdb=" O ILE l 462 " (cutoff:3.500A) Processing helix chain 'l' and resid 484 through 487 No H-bonds generated for 'chain 'l' and resid 484 through 487' Processing helix chain 'l' and resid 489 through 509 removed outlier: 3.910A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N TYR l 509 " --> pdb=" O ASN l 505 " (cutoff:3.500A) Processing helix chain 'l' and resid 518 through 524 Processing helix chain 'l' and resid 526 through 533 Proline residue: l 530 - end of helix removed outlier: 4.105A pdb=" N MET l 533 " --> pdb=" O PRO l 530 " (cutoff:3.500A) Processing helix chain 'l' and resid 536 through 547 Processing helix chain 'l' and resid 557 through 561 Processing helix chain 'l' and resid 563 through 578 Processing helix chain 'l' and resid 584 through 601 Processing helix chain 'm' and resid 5 through 21 Processing helix chain 'm' and resid 26 through 47 removed outlier: 3.502A pdb=" N PHE m 47 " --> pdb=" O ILE m 43 " (cutoff:3.500A) Processing helix chain 'm' and resid 50 through 74 Processing helix chain 'm' and resid 87 through 109 Processing helix chain 'm' and resid 138 through 147 removed outlier: 4.257A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N TYR m 147 " --> pdb=" O ILE m 143 " (cutoff:3.500A) Processing helix chain 'm' and resid 151 through 173 Processing helix chain 'n' and resid 4 through 14 removed outlier: 6.409A pdb=" N VAL n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N HIS n 14 " --> pdb=" O ASP n 10 " (cutoff:3.500A) Processing helix chain 'n' and resid 16 through 34 removed outlier: 3.699A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 20 through 22 No H-bonds generated for 'chain 'o' and resid 20 through 22' Processing helix chain 'o' and resid 27 through 51 removed outlier: 3.747A pdb=" N GLN o 50 " --> pdb=" O GLU o 46 " (cutoff:3.500A) Processing helix chain 'o' and resid 63 through 73 Processing helix chain 'o' and resid 77 through 79 No H-bonds generated for 'chain 'o' and resid 77 through 79' Processing helix chain 'o' and resid 84 through 118 Proline residue: o 97 - end of helix Processing helix chain 'p' and resid 12 through 30 Processing helix chain 'p' and resid 34 through 50 Processing helix chain 'p' and resid 57 through 74 Processing helix chain 'p' and resid 101 through 106 Processing helix chain 'p' and resid 109 through 113 Processing helix chain 'p' and resid 116 through 143 removed outlier: 5.035A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N ARG p 135 " --> pdb=" O GLU p 131 " (cutoff:3.500A) Processing helix chain 'p' and resid 168 through 171 No H-bonds generated for 'chain 'p' and resid 168 through 171' Processing helix chain 'r' and resid 2 through 16 Proline residue: r 7 - end of helix Proline residue: r 13 - end of helix Processing helix chain 'r' and resid 23 through 42 removed outlier: 4.280A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N LEU r 42 " --> pdb=" O SER r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 63 through 80 Proline residue: r 74 - end of helix Processing helix chain 'r' and resid 89 through 111 removed outlier: 3.786A pdb=" N THR r 111 " --> pdb=" O ILE r 107 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 136 removed outlier: 4.831A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N VAL r 127 " --> pdb=" O GLU r 123 " (cutoff:3.500A) Proline residue: r 128 - end of helix Processing helix chain 'r' and resid 140 through 170 removed outlier: 3.708A pdb=" N LEU r 143 " --> pdb=" O THR r 140 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N PHE r 151 " --> pdb=" O TYR r 148 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N TYR r 152 " --> pdb=" O PHE r 149 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ALA r 155 " --> pdb=" O TYR r 152 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N LEU r 158 " --> pdb=" O ALA r 155 " (cutoff:3.500A) Proline residue: r 159 - end of helix Processing helix chain 'r' and resid 176 through 181 Processing helix chain 'r' and resid 190 through 206 removed outlier: 4.581A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.161A pdb=" N LYS r 218 " --> pdb=" O LEU r 214 " (cutoff:3.500A) Processing helix chain 'r' and resid 225 through 233 Processing helix chain 'r' and resid 237 through 249 removed outlier: 4.774A pdb=" N THR r 248 " --> pdb=" O MET r 244 " (cutoff:3.500A) removed outlier: 5.294A pdb=" N ILE r 249 " --> pdb=" O ARG r 245 " (cutoff:3.500A) Processing helix chain 'r' and resid 253 through 277 removed outlier: 4.459A pdb=" N TYR r 259 " --> pdb=" O ASN r 255 " (cutoff:3.500A) Proline residue: r 260 - end of helix removed outlier: 3.651A pdb=" N LEU r 277 " --> pdb=" O SER r 273 " (cutoff:3.500A) Processing helix chain 'r' and resid 282 through 303 removed outlier: 3.604A pdb=" N ILE r 286 " --> pdb=" O LEU r 282 " (cutoff:3.500A) Processing helix chain 'r' and resid 306 through 337 removed outlier: 3.658A pdb=" N ASN r 333 " --> pdb=" O LEU r 329 " (cutoff:3.500A) Processing helix chain 'r' and resid 348 through 351 No H-bonds generated for 'chain 'r' and resid 348 through 351' Processing helix chain 'r' and resid 353 through 366 Processing helix chain 'r' and resid 373 through 388 Processing helix chain 'r' and resid 390 through 414 removed outlier: 3.684A pdb=" N ILE r 393 " --> pdb=" O ASN r 390 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N MET r 396 " --> pdb=" O ILE r 393 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N THR r 403 " --> pdb=" O MET r 400 " (cutoff:3.500A) Processing helix chain 'r' and resid 431 through 449 Proline residue: r 443 - end of helix Processing helix chain 'r' and resid 451 through 454 Processing helix chain 's' and resid 2 through 32 Proline residue: s 12 - end of helix removed outlier: 3.803A pdb=" N LEU s 22 " --> pdb=" O ALA s 18 " (cutoff:3.500A) Processing helix chain 's' and resid 42 through 44 No H-bonds generated for 'chain 's' and resid 42 through 44' Processing helix chain 's' and resid 47 through 56 Processing helix chain 's' and resid 68 through 86 Proline residue: s 75 - end of helix removed outlier: 4.324A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 123 removed outlier: 3.959A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 156 removed outlier: 5.227A pdb=" N VAL s 144 " --> pdb=" O ILE s 140 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) Processing helix chain 's' and resid 164 through 168 Processing helix chain 's' and resid 174 through 176 No H-bonds generated for 'chain 's' and resid 174 through 176' Processing helix chain 's' and resid 179 through 192 Processing helix chain 's' and resid 204 through 207 No H-bonds generated for 'chain 's' and resid 204 through 207' Processing helix chain 's' and resid 210 through 212 No H-bonds generated for 'chain 's' and resid 210 through 212' Processing helix chain 's' and resid 217 through 242 Processing helix chain 's' and resid 252 through 276 Processing helix chain 's' and resid 282 through 291 removed outlier: 3.860A pdb=" N MET s 286 " --> pdb=" O TYR s 282 " (cutoff:3.500A) Processing helix chain 's' and resid 293 through 311 Proline residue: s 308 - end of helix Processing helix chain 'u' and resid 10 through 13 No H-bonds generated for 'chain 'u' and resid 10 through 13' Processing helix chain 'u' and resid 22 through 27 Processing helix chain 'u' and resid 29 through 35 Processing helix chain 'u' and resid 37 through 50 Processing helix chain 'u' and resid 53 through 55 No H-bonds generated for 'chain 'u' and resid 53 through 55' Processing helix chain 'u' and resid 57 through 77 Processing helix chain 'u' and resid 79 through 91 Processing helix chain 'u' and resid 97 through 99 No H-bonds generated for 'chain 'u' and resid 97 through 99' Processing helix chain 'u' and resid 101 through 115 Processing helix chain 'v' and resid 3 through 9 Processing helix chain 'v' and resid 43 through 49 Processing helix chain 'v' and resid 60 through 72 Processing helix chain 'v' and resid 81 through 123 Processing helix chain 'w' and resid 40 through 44 Processing helix chain 'w' and resid 70 through 81 Processing helix chain 'w' and resid 93 through 97 removed outlier: 3.707A pdb=" N THR w 97 " --> pdb=" O TYR w 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 93 through 97' Processing helix chain 'w' and resid 114 through 119 Processing helix chain 'w' and resid 127 through 153 Processing helix chain 'w' and resid 166 through 175 removed outlier: 3.960A pdb=" N ARG w 175 " --> pdb=" O ALA w 172 " (cutoff:3.500A) Processing helix chain 'w' and resid 181 through 197 removed outlier: 4.184A pdb=" N CYS w 196 " --> pdb=" O LYS w 192 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N GLU w 197 " --> pdb=" O VAL w 193 " (cutoff:3.500A) Processing helix chain 'w' and resid 211 through 221 Processing helix chain 'w' and resid 226 through 228 No H-bonds generated for 'chain 'w' and resid 226 through 228' Processing helix chain 'w' and resid 231 through 252 removed outlier: 5.475A pdb=" N LEU w 246 " --> pdb=" O LYS w 242 " (cutoff:3.500A) Proline residue: w 247 - end of helix removed outlier: 4.065A pdb=" N GLU w 251 " --> pdb=" O PRO w 247 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LYS w 252 " --> pdb=" O GLU w 248 " (cutoff:3.500A) Processing helix chain 'w' and resid 261 through 263 No H-bonds generated for 'chain 'w' and resid 261 through 263' Processing helix chain 'w' and resid 266 through 275 removed outlier: 3.754A pdb=" N TYR w 275 " --> pdb=" O GLU w 271 " (cutoff:3.500A) Processing helix chain 'w' and resid 283 through 285 No H-bonds generated for 'chain 'w' and resid 283 through 285' Processing helix chain 'w' and resid 288 through 298 Processing helix chain 'w' and resid 301 through 309 removed outlier: 5.220A pdb=" N TYR w 307 " --> pdb=" O GLU w 303 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N THR w 308 " --> pdb=" O VAL w 304 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N THR w 309 " --> pdb=" O LEU w 305 " (cutoff:3.500A) Processing helix chain 'w' and resid 321 through 333 removed outlier: 3.510A pdb=" N GLU w 333 " --> pdb=" O GLN w 329 " (cutoff:3.500A) Processing helix chain 'w' and resid 345 through 347 No H-bonds generated for 'chain 'w' and resid 345 through 347' Processing helix chain 'w' and resid 352 through 354 No H-bonds generated for 'chain 'w' and resid 352 through 354' Processing sheet with id= A, first strand: chain 'A' and resid 240 through 244 removed outlier: 7.389A pdb=" N TYR A 112 " --> pdb=" O THR A 241 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ALA A 243 " --> pdb=" O TYR A 112 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N VAL A 114 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N ALA A 153 " --> pdb=" O LEU A 113 " (cutoff:3.500A) removed outlier: 7.867A pdb=" N VAL A 115 " --> pdb=" O ALA A 153 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N TYR A 155 " --> pdb=" O VAL A 115 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N ALA A 117 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N TYR A 157 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N ASP A 194 " --> pdb=" O ALA A 154 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N ILE A 156 " --> pdb=" O ASP A 194 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N PHE A 196 " --> pdb=" O ILE A 156 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N ILE A 158 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N VAL A 198 " --> pdb=" O ILE A 158 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'A' and resid 286 through 291 Processing sheet with id= C, first strand: chain 'B' and resid 101 through 103 Processing sheet with id= D, first strand: chain 'B' and resid 128 through 134 removed outlier: 6.076A pdb=" N GLU B 133 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N THR B 142 " --> pdb=" O GLU B 133 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 102 through 106 removed outlier: 6.600A pdb=" N TYR C 129 " --> pdb=" O MET C 103 " (cutoff:3.500A) removed outlier: 7.698A pdb=" N VAL C 105 " --> pdb=" O TYR C 129 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL C 131 " --> pdb=" O VAL C 105 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ILE C 161 " --> pdb=" O SER C 132 " (cutoff:3.500A) No H-bonds generated for sheet with id= E Processing sheet with id= F, first strand: chain 'F' and resid 52 through 57 removed outlier: 3.624A pdb=" N GLU F 18 " --> pdb=" O ARG F 68 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'J' and resid 262 through 265 removed outlier: 6.586A pdb=" N ILE J 200 " --> pdb=" O PHE J 263 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N PHE J 265 " --> pdb=" O ILE J 200 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LYS J 202 " --> pdb=" O PHE J 265 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ILE J 167 " --> pdb=" O ASN J 128 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N GLN J 79 " --> pdb=" O ALA J 56 " (cutoff:3.500A) removed outlier: 7.514A pdb=" N VAL J 58 " --> pdb=" O GLN J 79 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N ILE J 81 " --> pdb=" O VAL J 58 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'J' and resid 226 through 228 Processing sheet with id= I, first strand: chain 'L' and resid 144 through 147 Processing sheet with id= J, first strand: chain 'L' and resid 106 through 108 Processing sheet with id= K, first strand: chain 'M' and resid 32 through 36 Processing sheet with id= L, first strand: chain 'M' and resid 169 through 171 Processing sheet with id= M, first strand: chain 'M' and resid 196 through 198 Processing sheet with id= N, first strand: chain 'M' and resid 246 through 251 removed outlier: 6.327A pdb=" N ARG M 266 " --> pdb=" O VAL M 270 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N VAL M 270 " --> pdb=" O ARG M 266 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'M' and resid 306 through 308 Processing sheet with id= P, first strand: chain 'M' and resid 366 through 368 removed outlier: 8.462A pdb=" N CYS M 367 " --> pdb=" O VAL M 338 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N ALA M 340 " --> pdb=" O CYS M 367 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N VAL M 544 " --> pdb=" O ALA M 339 " (cutoff:3.500A) removed outlier: 7.838A pdb=" N ILE M 341 " --> pdb=" O VAL M 544 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N PHE M 546 " --> pdb=" O ILE M 341 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N PHE M 565 " --> pdb=" O LEU M 545 " (cutoff:3.500A) removed outlier: 7.634A pdb=" N LEU M 547 " --> pdb=" O PHE M 565 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ILE M 567 " --> pdb=" O LEU M 547 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N VAL M 582 " --> pdb=" O TYR M 568 " (cutoff:3.500A) removed outlier: 7.957A pdb=" N GLY M 570 " --> pdb=" O VAL M 582 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N LEU M 584 " --> pdb=" O GLY M 570 " (cutoff:3.500A) No H-bonds generated for sheet with id= P Processing sheet with id= Q, first strand: chain 'M' and resid 513 through 516 removed outlier: 8.254A pdb=" N ASN M 514 " --> pdb=" O PRO M 472 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N VAL M 474 " --> pdb=" O ASN M 514 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N LEU M 516 " --> pdb=" O VAL M 474 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LEU M 476 " --> pdb=" O LEU M 516 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N VAL M 399 " --> pdb=" O MET M 473 " (cutoff:3.500A) removed outlier: 7.693A pdb=" N VAL M 475 " --> pdb=" O VAL M 399 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N LEU M 401 " --> pdb=" O VAL M 475 " (cutoff:3.500A) removed outlier: 7.523A pdb=" N GLY M 477 " --> pdb=" O LEU M 401 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N VAL M 403 " --> pdb=" O GLY M 477 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N LYS M 428 " --> pdb=" O ILE M 400 " (cutoff:3.500A) removed outlier: 7.811A pdb=" N LEU M 402 " --> pdb=" O LYS M 428 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N ALA M 430 " --> pdb=" O LEU M 402 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ASP M 443 " --> pdb=" O LEU M 431 " (cutoff:3.500A) No H-bonds generated for sheet with id= Q Processing sheet with id= R, first strand: chain 'M' and resid 595 through 597 Processing sheet with id= S, first strand: chain 'N' and resid 60 through 63 removed outlier: 3.511A pdb=" N GLY N 40 " --> pdb=" O TYR N 48 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N GLU N 50 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N LEU N 38 " --> pdb=" O GLU N 50 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'O' and resid 169 through 174 removed outlier: 6.612A pdb=" N TYR O 130 " --> pdb=" O THR O 170 " (cutoff:3.500A) removed outlier: 7.955A pdb=" N ILE O 172 " --> pdb=" O TYR O 130 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE O 132 " --> pdb=" O ILE O 172 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N VAL O 174 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N VAL O 134 " --> pdb=" O VAL O 174 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'P' and resid 110 through 118 removed outlier: 6.830A pdb=" N ASN P 131 " --> pdb=" O ALA P 112 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LEU P 114 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N VAL P 129 " --> pdb=" O LEU P 114 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA P 116 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N GLU P 127 " --> pdb=" O ALA P 116 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N LEU P 84 " --> pdb=" O ARG P 140 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N TYR P 146 " --> pdb=" O ILE P 88 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'P' and resid 208 through 213 Processing sheet with id= W, first strand: chain 'Q' and resid 80 through 84 removed outlier: 6.329A pdb=" N SER Q 102 " --> pdb=" O VAL Q 106 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N VAL Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'Q' and resid 394 through 402 removed outlier: 3.509A pdb=" N ARG Q 421 " --> pdb=" O VAL Q 412 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'T' and resid 77 through 79 Processing sheet with id= Z, first strand: chain 'T' and resid 83 through 86 Processing sheet with id= AA, first strand: chain 'l' and resid 62 through 67 removed outlier: 6.626A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.502A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'w' and resid 84 through 86 2932 hydrogen bonds defined for protein. 8292 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: 23.77 Time building geometry restraints manager: 22.22 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: 27796 1.40 - 1.62: 41132 1.62 - 1.84: 874 1.84 - 2.06: 0 2.06 - 2.28: 80 Bond restraints: 69882 Sorted by residual: bond pdb=" C3D NAI A 503 " pdb=" C4D NAI A 503 " ideal model delta sigma weight residual 1.524 1.261 0.263 2.00e-02 2.50e+03 1.73e+02 bond pdb=" C1D NAI A 503 " pdb=" C2D NAI A 503 " ideal model delta sigma weight residual 1.528 1.288 0.240 2.00e-02 2.50e+03 1.44e+02 bond pdb=" C1B NAI A 503 " pdb=" O4B NAI A 503 " ideal model delta sigma weight residual 1.397 1.629 -0.232 2.00e-02 2.50e+03 1.35e+02 bond pdb=" C1B NAI A 503 " pdb=" C2B NAI A 503 " ideal model delta sigma weight residual 1.528 1.300 0.228 2.00e-02 2.50e+03 1.30e+02 bond pdb=" C3' ADP w 401 " pdb=" C4' ADP w 401 " ideal model delta sigma weight residual 1.524 1.298 0.226 2.00e-02 2.50e+03 1.28e+02 ... (remaining 69877 not shown) Histogram of bond angle deviations from ideal: 73.54 - 85.96: 76 85.96 - 98.37: 1 98.37 - 110.78: 23834 110.78 - 123.19: 67633 123.19 - 135.61: 2929 Bond angle restraints: 94473 Sorted by residual: angle pdb=" PA NDP J 401 " pdb=" O3 NDP J 401 " pdb=" PN NDP J 401 " ideal model delta sigma weight residual 107.74 124.91 -17.17 1.95e+00 2.62e-01 7.72e+01 angle pdb=" C11 CDL l 702 " pdb=" CA5 CDL l 702 " pdb=" OA6 CDL l 702 " ideal model delta sigma weight residual 111.33 121.83 -10.50 1.32e+00 5.72e-01 6.31e+01 angle pdb=" N MET r 257 " pdb=" CA MET r 257 " pdb=" C MET r 257 " ideal model delta sigma weight residual 111.36 119.40 -8.04 1.09e+00 8.42e-01 5.43e+01 angle pdb=" C51 CDL l 702 " pdb=" CB5 CDL l 702 " pdb=" OB6 CDL l 702 " ideal model delta sigma weight residual 111.33 120.83 -9.50 1.32e+00 5.72e-01 5.16e+01 angle pdb=" C THR p 144 " pdb=" N PRO p 145 " pdb=" CA PRO p 145 " ideal model delta sigma weight residual 120.38 127.69 -7.31 1.03e+00 9.43e-01 5.04e+01 ... (remaining 94468 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.48: 40485 35.48 - 70.96: 1911 70.96 - 106.44: 128 106.44 - 141.92: 22 141.92 - 177.40: 12 Dihedral angle restraints: 42558 sinusoidal: 18463 harmonic: 24095 Sorted by residual: dihedral pdb=" C10 FMN A 502 " pdb=" C1' FMN A 502 " pdb=" N10 FMN A 502 " pdb=" C2' FMN A 502 " ideal model delta sinusoidal sigma weight residual -102.41 72.15 -174.56 1 2.00e+01 2.50e-03 4.79e+01 dihedral pdb=" C5' ADP w 401 " pdb=" O5' ADP w 401 " pdb=" PA ADP w 401 " pdb=" O2A ADP w 401 " ideal model delta sinusoidal sigma weight residual -60.00 83.92 -143.92 1 2.00e+01 2.50e-03 4.34e+01 dihedral pdb=" CB CYS F 24 " pdb=" SG CYS F 24 " pdb=" SG CYS F 58 " pdb=" CB CYS F 58 " ideal model delta sinusoidal sigma weight residual -86.00 -140.84 54.84 1 1.00e+01 1.00e-02 4.07e+01 ... (remaining 42555 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.074: 9258 0.074 - 0.149: 897 0.149 - 0.223: 25 0.223 - 0.298: 6 0.298 - 0.372: 4 Chirality restraints: 10190 Sorted by residual: chirality pdb=" CA THR l 507 " pdb=" N THR l 507 " pdb=" C THR l 507 " pdb=" CB THR l 507 " both_signs ideal model delta sigma weight residual False 2.53 2.15 0.37 2.00e-01 2.50e+01 3.47e+00 chirality pdb=" C3B NDP J 401 " pdb=" C2B NDP J 401 " pdb=" C4B NDP J 401 " pdb=" O3B NDP J 401 " both_signs ideal model delta sigma weight residual False -2.75 -2.38 -0.37 2.00e-01 2.50e+01 3.43e+00 chirality pdb=" CA MET r 257 " pdb=" N MET r 257 " pdb=" C MET r 257 " pdb=" CB MET r 257 " both_signs ideal model delta sigma weight residual False 2.51 2.17 0.34 2.00e-01 2.50e+01 2.89e+00 ... (remaining 10187 not shown) Planarity restraints: 11776 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C17 UQ s 403 " 0.407 2.00e-02 2.50e+03 3.62e-01 1.63e+03 pdb=" C18 UQ s 403 " -0.417 2.00e-02 2.50e+03 pdb=" C19 UQ s 403 " -0.393 2.00e-02 2.50e+03 pdb=" C20 UQ s 403 " 0.003 2.00e-02 2.50e+03 pdb=" C21 UQ s 403 " 0.400 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 UQ J 402 " 0.372 2.00e-02 2.50e+03 3.33e-01 1.39e+03 pdb=" C11 UQ J 402 " 0.001 2.00e-02 2.50e+03 pdb=" C7 UQ J 402 " 0.372 2.00e-02 2.50e+03 pdb=" C8 UQ J 402 " -0.376 2.00e-02 2.50e+03 pdb=" C9 UQ J 402 " -0.370 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 UQ1 Q 501 " -0.370 2.00e-02 2.50e+03 3.25e-01 1.32e+03 pdb=" C11 UQ1 Q 501 " -0.009 2.00e-02 2.50e+03 pdb=" C7 UQ1 Q 501 " -0.352 2.00e-02 2.50e+03 pdb=" C8 UQ1 Q 501 " 0.348 2.00e-02 2.50e+03 pdb=" C9 UQ1 Q 501 " 0.383 2.00e-02 2.50e+03 ... (remaining 11773 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 6073 2.74 - 3.28: 65649 3.28 - 3.82: 117143 3.82 - 4.36: 145830 4.36 - 4.90: 242787 Nonbonded interactions: 577482 Sorted by model distance: nonbonded pdb=" O ALA s 18 " pdb=" OG1 THR s 21 " model vdw 2.201 2.440 nonbonded pdb=" O LEU i 128 " pdb=" OG1 THR i 132 " model vdw 2.206 2.440 nonbonded pdb=" OE2 GLU c 85 " pdb=" OG1 THR c 119 " model vdw 2.206 2.440 nonbonded pdb=" O LEU j 71 " pdb=" OH TYR m 147 " model vdw 2.212 2.440 nonbonded pdb=" OH TYR J 271 " pdb=" OE2 GLU J 346 " model vdw 2.214 2.440 ... (remaining 577477 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 'G' and (resid 69 through 95 or (resid 96 and (name N or name CA or name \ C or name O or name CB )) or resid 97 through 156 or resid 201)) selection = (chain 'X' and (resid 69 through 149 or (resid 150 through 153 and (name N or na \ me CA or name C or name O or name CB )) or resid 154 through 156 or resid 201)) } 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=0.61 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: 2.180 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 8.410 Check model and map are aligned: 0.770 Set scattering table: 0.470 Process input model: 157.430 Find NCS groups from input model: 2.220 Set up NCS constraints: 0.240 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: 0.010 Load rotamer database and sin/cos tables:11.610 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 183.410 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8731 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 : 0.008 0.316 69882 Z= 0.496 Angle : 0.822 17.166 94473 Z= 0.412 Chirality : 0.044 0.372 10190 Planarity : 0.010 0.362 11776 Dihedral : 19.005 177.401 26999 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 6.62 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.77 % Favored : 96.17 % Rotamer: Outliers : 1.59 % Allowed : 18.54 % Favored : 79.86 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 3.19 % 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: 0.96 (0.09), residues: 8173 helix: 1.63 (0.08), residues: 4253 sheet: 0.22 (0.25), residues: 419 loop : -0.51 (0.10), residues: 3501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP w 353 HIS 0.008 0.001 HIS X 103 PHE 0.034 0.001 PHE i 292 TYR 0.021 0.001 TYR l 422 ARG 0.017 0.000 ARG N 131 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1209 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 1095 time to evaluate : 5.879 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: A 38 GLU cc_start: 0.7158 (pp20) cc_final: 0.6718 (pm20) REVERT: E 117 ASP cc_start: 0.9067 (p0) cc_final: 0.8757 (p0) REVERT: M 244 GLU cc_start: 0.8886 (mt-10) cc_final: 0.8679 (pt0) REVERT: N 8 ARG cc_start: 0.6269 (mmm160) cc_final: 0.5487 (mmm-85) REVERT: O 150 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7133 (pp20) REVERT: V 92 ILE cc_start: 0.9052 (OUTLIER) cc_final: 0.8810 (mt) REVERT: V 140 LYS cc_start: 0.8403 (mttp) cc_final: 0.7989 (ptmt) REVERT: Y 97 LEU cc_start: 0.8024 (mp) cc_final: 0.7796 (mp) REVERT: b 24 LYS cc_start: 0.8979 (tptt) cc_final: 0.8700 (tppt) REVERT: g 108 LYS cc_start: 0.7439 (mmmt) cc_final: 0.7232 (tppt) REVERT: l 1 MET cc_start: 0.7097 (tmt) cc_final: 0.5939 (tmt) REVERT: l 503 GLU cc_start: 0.7628 (tp30) cc_final: 0.7138 (tp30) REVERT: m 1 MET cc_start: 0.3535 (tmm) cc_final: 0.3299 (mpt) REVERT: s 24 GLU cc_start: 0.8730 (tt0) cc_final: 0.8407 (tt0) REVERT: s 227 GLU cc_start: 0.8571 (OUTLIER) cc_final: 0.8166 (tm-30) outliers start: 114 outliers final: 86 residues processed: 1186 average time/residue: 1.6269 time to fit residues: 2464.7571 Evaluate side-chains 1148 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 1059 time to evaluate : 5.800 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 271 SER Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 435 VAL Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 192 ILE Chi-restraints excluded: chain E residue 17 VAL Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain E residue 68 MET Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain E residue 127 ASP Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 107 SER Chi-restraints excluded: chain L residue 144 SER Chi-restraints excluded: chain M residue 352 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 467 LYS Chi-restraints excluded: chain M residue 478 SER Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 619 ASP Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain N residue 4 VAL Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 167 LYS Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain T residue 69 ASP Chi-restraints excluded: chain T residue 70 LEU Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 74 SER Chi-restraints excluded: chain V residue 92 ILE Chi-restraints excluded: chain Y residue 77 SER Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 116 VAL Chi-restraints excluded: chain c residue 120 SER Chi-restraints excluded: chain d residue 12 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain h residue 6 VAL Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 13 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain l residue 9 LEU Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 132 VAL Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 185 SER Chi-restraints excluded: chain l residue 306 THR Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain m residue 50 SER Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 38 SER Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 205 VAL Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 305 THR Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 100 LEU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 288 ASP Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 679 optimal weight: 0.6980 chunk 610 optimal weight: 2.9990 chunk 338 optimal weight: 3.9990 chunk 208 optimal weight: 7.9990 chunk 411 optimal weight: 3.9990 chunk 325 optimal weight: 6.9990 chunk 630 optimal weight: 0.2980 chunk 244 optimal weight: 8.9990 chunk 383 optimal weight: 7.9990 chunk 469 optimal weight: 5.9990 chunk 731 optimal weight: 0.9990 overall best weight: 1.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 277 ASN ** A 456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 GLN F 80 ASN F 93 ASN I 29 GLN J 278 GLN ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 116 ASN P 247 GLN V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 127 ASN d 54 GLN j 26 GLN u 65 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8733 moved from start: 0.0372 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 69882 Z= 0.209 Angle : 0.548 11.115 94473 Z= 0.275 Chirality : 0.042 0.268 10190 Planarity : 0.005 0.052 11776 Dihedral : 15.269 178.569 10940 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 5.91 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.54 % Favored : 96.42 % Rotamer: Outliers : 2.96 % Allowed : 17.22 % Favored : 79.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.06 (0.09), residues: 8173 helix: 1.71 (0.08), residues: 4267 sheet: 0.31 (0.25), residues: 426 loop : -0.49 (0.10), residues: 3480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.006 0.001 HIS J 37 PHE 0.033 0.001 PHE i 292 TYR 0.021 0.001 TYR l 587 ARG 0.010 0.000 ARG N 131 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1302 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1090 time to evaluate : 5.896 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: A 38 GLU cc_start: 0.7142 (pp20) cc_final: 0.6734 (pm20) REVERT: C 86 MET cc_start: 0.9107 (OUTLIER) cc_final: 0.8864 (ptt) REVERT: E 117 ASP cc_start: 0.9043 (p0) cc_final: 0.8729 (p0) REVERT: I 27 ARG cc_start: 0.8818 (OUTLIER) cc_final: 0.7410 (ptt90) REVERT: M 39 GLN cc_start: 0.7801 (OUTLIER) cc_final: 0.7381 (tp40) REVERT: M 244 GLU cc_start: 0.8889 (mt-10) cc_final: 0.8569 (pt0) REVERT: M 329 MET cc_start: 0.7991 (OUTLIER) cc_final: 0.7626 (tpt) REVERT: M 347 ASP cc_start: 0.8721 (OUTLIER) cc_final: 0.8260 (p0) REVERT: M 513 MET cc_start: 0.8304 (tpt) cc_final: 0.7880 (tpt) REVERT: M 666 GLN cc_start: 0.7719 (mm110) cc_final: 0.7480 (mm-40) REVERT: N 133 LYS cc_start: 0.8767 (OUTLIER) cc_final: 0.8299 (mptt) REVERT: P 173 MET cc_start: 0.9523 (mmm) cc_final: 0.9296 (mmm) REVERT: Q 94 VAL cc_start: 0.9086 (OUTLIER) cc_final: 0.8875 (m) REVERT: V 115 CYS cc_start: 0.8177 (OUTLIER) cc_final: 0.7799 (t) REVERT: V 140 LYS cc_start: 0.8428 (mttp) cc_final: 0.8057 (ptmt) REVERT: W 5 LYS cc_start: 0.7696 (OUTLIER) cc_final: 0.6946 (mtpm) REVERT: W 23 ARG cc_start: 0.8861 (ttm170) cc_final: 0.8630 (ttm170) REVERT: X 117 GLU cc_start: 0.8579 (OUTLIER) cc_final: 0.8223 (mt-10) REVERT: Z 85 GLU cc_start: 0.6365 (OUTLIER) cc_final: 0.5730 (mt-10) REVERT: c 63 GLU cc_start: 0.8564 (OUTLIER) cc_final: 0.8122 (tm-30) REVERT: d 172 GLU cc_start: 0.6315 (OUTLIER) cc_final: 0.5455 (tt0) REVERT: e 81 ILE cc_start: 0.8946 (OUTLIER) cc_final: 0.8730 (mp) REVERT: g 101 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7241 (mp0) REVERT: j 44 MET cc_start: 0.8398 (OUTLIER) cc_final: 0.7454 (tmt) REVERT: l 503 GLU cc_start: 0.7577 (tp30) cc_final: 0.7111 (tp30) REVERT: m 1 MET cc_start: 0.3781 (OUTLIER) cc_final: 0.3564 (mpt) REVERT: m 77 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8062 (pm20) REVERT: m 87 LYS cc_start: 0.7642 (OUTLIER) cc_final: 0.7324 (mttp) REVERT: n 15 ILE cc_start: 0.9095 (OUTLIER) cc_final: 0.8858 (pp) REVERT: r 114 GLU cc_start: 0.8414 (OUTLIER) cc_final: 0.8097 (mm-30) REVERT: r 396 MET cc_start: 0.9268 (OUTLIER) cc_final: 0.7303 (mmt) REVERT: s 99 ASN cc_start: 0.9183 (OUTLIER) cc_final: 0.8725 (t0) outliers start: 212 outliers final: 98 residues processed: 1208 average time/residue: 1.6304 time to fit residues: 2523.6553 Evaluate side-chains 1180 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 121 poor density : 1059 time to evaluate : 6.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 271 SER Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain E residue 17 VAL Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 48 ASN Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain G residue 123 GLU Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain I residue 27 ARG Chi-restraints excluded: chain J residue 174 ILE Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 329 MET Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 443 ASP Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 509 ASP Chi-restraints excluded: chain M residue 619 ASP Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 50 ASP Chi-restraints excluded: chain O residue 153 GLN Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 272 THR Chi-restraints excluded: chain Q residue 370 GLU Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 34 SER Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 117 GLU Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain Z residue 85 GLU Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 108 ASP Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 68 ASP Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 81 ILE Chi-restraints excluded: chain e residue 139 SER Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 87 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 185 SER Chi-restraints excluded: chain l residue 203 MET Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 477 VAL Chi-restraints excluded: chain l residue 480 THR Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 55 MET Chi-restraints excluded: chain m residue 77 GLU Chi-restraints excluded: chain m residue 87 LYS Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 113 GLU Chi-restraints excluded: chain p residue 114 MET Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 205 VAL Chi-restraints excluded: chain r residue 396 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 99 ASN Chi-restraints excluded: chain s residue 100 LEU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 18 VAL Chi-restraints excluded: chain v residue 14 SER Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 259 SER Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 406 optimal weight: 10.0000 chunk 226 optimal weight: 1.9990 chunk 608 optimal weight: 6.9990 chunk 497 optimal weight: 5.9990 chunk 201 optimal weight: 9.9990 chunk 732 optimal weight: 5.9990 chunk 791 optimal weight: 10.0000 chunk 652 optimal weight: 1.9990 chunk 726 optimal weight: 3.9990 chunk 249 optimal weight: 6.9990 chunk 587 optimal weight: 5.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 59 GLN F 80 ASN J 278 GLN ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 12 GLN N 116 ASN O 187 GLN V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 57 GLN c 127 ASN d 54 GLN i 322 GLN j 26 GLN l 518 GLN p 12 HIS r 180 HIS s 304 HIS u 65 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8785 moved from start: 0.0844 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.059 69882 Z= 0.379 Angle : 0.645 10.941 94473 Z= 0.327 Chirality : 0.047 0.243 10190 Planarity : 0.005 0.055 11776 Dihedral : 14.745 174.981 10846 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.11 % Favored : 95.83 % Rotamer: Outliers : 3.94 % Allowed : 16.59 % Favored : 79.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 0.76 (0.09), residues: 8173 helix: 1.42 (0.08), residues: 4272 sheet: 0.31 (0.25), residues: 413 loop : -0.59 (0.10), residues: 3488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP l 144 HIS 0.009 0.001 HIS C 144 PHE 0.032 0.002 PHE i 292 TYR 0.028 0.002 TYR l 587 ARG 0.012 0.001 ARG N 131 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1361 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 282 poor density : 1079 time to evaluate : 6.007 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: A 38 GLU cc_start: 0.7195 (pp20) cc_final: 0.6743 (pm20) REVERT: A 301 GLU cc_start: 0.7882 (OUTLIER) cc_final: 0.6628 (mp0) REVERT: C 86 MET cc_start: 0.9194 (OUTLIER) cc_final: 0.8962 (ptt) REVERT: E 117 ASP cc_start: 0.9048 (p0) cc_final: 0.8728 (p0) REVERT: G 105 MET cc_start: 0.7398 (OUTLIER) cc_final: 0.6708 (mmp) REVERT: G 139 MET cc_start: 0.7669 (OUTLIER) cc_final: 0.7327 (mmt) REVERT: H 70 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7502 (mm-30) REVERT: I 103 ARG cc_start: 0.8079 (OUTLIER) cc_final: 0.7870 (ttp-170) REVERT: K 94 SER cc_start: 0.8715 (p) cc_final: 0.8377 (t) REVERT: M 39 GLN cc_start: 0.7856 (OUTLIER) cc_final: 0.7459 (tp40) REVERT: M 244 GLU cc_start: 0.8970 (OUTLIER) cc_final: 0.8689 (pt0) REVERT: M 307 ILE cc_start: 0.9026 (OUTLIER) cc_final: 0.8752 (pp) REVERT: M 311 LYS cc_start: 0.7656 (mppt) cc_final: 0.7143 (mppt) REVERT: M 329 MET cc_start: 0.8102 (OUTLIER) cc_final: 0.7697 (tpt) REVERT: M 347 ASP cc_start: 0.8836 (OUTLIER) cc_final: 0.8351 (p0) REVERT: M 513 MET cc_start: 0.8652 (tpt) cc_final: 0.8080 (tpt) REVERT: M 558 GLN cc_start: 0.8353 (OUTLIER) cc_final: 0.7627 (mm-40) REVERT: N 8 ARG cc_start: 0.6460 (mmm160) cc_final: 0.5670 (mmm-85) REVERT: N 133 LYS cc_start: 0.8756 (OUTLIER) cc_final: 0.8320 (mptt) REVERT: N 136 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7717 (mt-10) REVERT: O 130 TYR cc_start: 0.8786 (m-80) cc_final: 0.8540 (m-80) REVERT: O 143 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.7656 (mtt-85) REVERT: O 150 GLU cc_start: 0.7940 (OUTLIER) cc_final: 0.7260 (pp20) REVERT: S 59 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.7981 (mtp180) REVERT: U 68 SER cc_start: 0.8948 (m) cc_final: 0.8643 (p) REVERT: V 115 CYS cc_start: 0.8241 (OUTLIER) cc_final: 0.7855 (t) REVERT: V 140 LYS cc_start: 0.8385 (mttp) cc_final: 0.8039 (ptmt) REVERT: X 117 GLU cc_start: 0.8596 (OUTLIER) cc_final: 0.8257 (mt-10) REVERT: Y 96 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.6734 (mt-10) REVERT: a 153 GLU cc_start: 0.8593 (OUTLIER) cc_final: 0.8337 (tt0) REVERT: b 21 ARG cc_start: 0.7901 (ttp80) cc_final: 0.7335 (ttt180) REVERT: c 63 GLU cc_start: 0.8591 (OUTLIER) cc_final: 0.8130 (tm-30) REVERT: c 85 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8524 (mt-10) REVERT: d 172 GLU cc_start: 0.6637 (OUTLIER) cc_final: 0.5805 (tt0) REVERT: e 81 ILE cc_start: 0.8971 (OUTLIER) cc_final: 0.8758 (mp) REVERT: e 125 LEU cc_start: 0.9088 (mt) cc_final: 0.8599 (mp) REVERT: e 146 LYS cc_start: 0.8514 (OUTLIER) cc_final: 0.8301 (mtpt) REVERT: g 101 GLU cc_start: 0.8179 (OUTLIER) cc_final: 0.7278 (mp0) REVERT: h 102 GLU cc_start: 0.7117 (OUTLIER) cc_final: 0.6749 (pt0) REVERT: i 149 ILE cc_start: 0.8271 (OUTLIER) cc_final: 0.7995 (tp) REVERT: j 44 MET cc_start: 0.8462 (OUTLIER) cc_final: 0.7487 (tmt) REVERT: k 3 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8740 (mm) REVERT: l 503 GLU cc_start: 0.7618 (tp30) cc_final: 0.7228 (tp30) REVERT: m 87 LYS cc_start: 0.7728 (OUTLIER) cc_final: 0.7392 (mttp) REVERT: m 135 PHE cc_start: 0.8823 (OUTLIER) cc_final: 0.8293 (m-80) REVERT: m 139 GLU cc_start: 0.8437 (OUTLIER) cc_final: 0.8083 (tt0) REVERT: n 15 ILE cc_start: 0.9118 (OUTLIER) cc_final: 0.8892 (pp) REVERT: o 85 LYS cc_start: 0.8637 (OUTLIER) cc_final: 0.8189 (ttmt) REVERT: p 49 ASP cc_start: 0.8420 (p0) cc_final: 0.8198 (p0) REVERT: r 114 GLU cc_start: 0.8466 (OUTLIER) cc_final: 0.8061 (mm-30) REVERT: r 144 ASN cc_start: 0.9118 (OUTLIER) cc_final: 0.8854 (t0) REVERT: r 396 MET cc_start: 0.9355 (OUTLIER) cc_final: 0.7422 (mmt) REVERT: s 99 ASN cc_start: 0.9201 (OUTLIER) cc_final: 0.8697 (t0) REVERT: v 37 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.6547 (ttp-170) REVERT: v 45 GLU cc_start: 0.8594 (mt-10) cc_final: 0.8356 (mt-10) REVERT: w 303 GLU cc_start: 0.8389 (tp30) cc_final: 0.7870 (tp30) outliers start: 282 outliers final: 141 residues processed: 1241 average time/residue: 1.6294 time to fit residues: 2589.2790 Evaluate side-chains 1233 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 1052 time to evaluate : 5.813 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 271 SER Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 301 GLU Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 188 LYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 48 ASN Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain G residue 105 MET Chi-restraints excluded: chain G residue 123 GLU Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain G residue 139 MET Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain I residue 103 ARG Chi-restraints excluded: chain J residue 174 ILE Chi-restraints excluded: chain J residue 220 MET Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 97 MET Chi-restraints excluded: chain M residue 244 GLU Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 329 MET Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 443 ASP Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 509 ASP Chi-restraints excluded: chain M residue 558 GLN Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 619 ASP Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 50 ASP Chi-restraints excluded: chain O residue 143 ARG Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 153 GLN Chi-restraints excluded: chain O residue 167 LYS Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 74 ASP Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain T residue 69 ASP Chi-restraints excluded: chain T residue 70 LEU Chi-restraints excluded: chain U residue 34 SER Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 63 SER Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 52 LYS Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain X residue 117 GLU Chi-restraints excluded: chain Y residue 96 GLU Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain a residue 153 GLU Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 108 ASP Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 68 ASP Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 81 ILE Chi-restraints excluded: chain e residue 139 SER Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 85 LYS Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 97 MET Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 147 GLN Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 215 MET Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 13 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain k residue 3 LEU Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 87 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 185 SER Chi-restraints excluded: chain l residue 306 THR Chi-restraints excluded: chain l residue 477 VAL Chi-restraints excluded: chain l residue 480 THR Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 87 LYS Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain n residue 4 VAL Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain n residue 43 LEU Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 85 LYS Chi-restraints excluded: chain o residue 113 GLU Chi-restraints excluded: chain p residue 57 MET Chi-restraints excluded: chain p residue 114 MET Chi-restraints excluded: chain r residue 8 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 205 VAL Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 396 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 99 ASN Chi-restraints excluded: chain s residue 100 LEU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 139 GLU Chi-restraints excluded: chain v residue 14 SER Chi-restraints excluded: chain v residue 35 LYS Chi-restraints excluded: chain v residue 37 ARG Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 44 VAL Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 124 ASN Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 259 SER Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 723 optimal weight: 2.9990 chunk 550 optimal weight: 4.9990 chunk 380 optimal weight: 7.9990 chunk 81 optimal weight: 2.9990 chunk 349 optimal weight: 6.9990 chunk 491 optimal weight: 6.9990 chunk 734 optimal weight: 0.6980 chunk 778 optimal weight: 10.0000 chunk 383 optimal weight: 6.9990 chunk 696 optimal weight: 5.9990 chunk 209 optimal weight: 9.9990 overall best weight: 3.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 GLN E 26 ASN F 80 ASN J 278 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN N 116 ASN V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 57 GLN c 127 ASN d 54 GLN i 322 GLN j 26 GLN l 579 ASN r 180 HIS ** s 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 65 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8780 moved from start: 0.0966 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 69882 Z= 0.341 Angle : 0.614 11.101 94473 Z= 0.312 Chirality : 0.046 0.248 10190 Planarity : 0.005 0.053 11776 Dihedral : 14.365 173.300 10844 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 5.92 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.87 % Favored : 96.07 % Rotamer: Outliers : 3.97 % Allowed : 16.92 % Favored : 79.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 0.73 (0.09), residues: 8173 helix: 1.40 (0.08), residues: 4273 sheet: 0.28 (0.25), residues: 418 loop : -0.62 (0.10), residues: 3482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP l 144 HIS 0.009 0.001 HIS l 109 PHE 0.032 0.002 PHE i 292 TYR 0.024 0.002 TYR l 587 ARG 0.011 0.001 ARG N 131 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1365 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 1081 time to evaluate : 5.913 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: A 121 GLU cc_start: 0.8726 (OUTLIER) cc_final: 0.8207 (tp30) REVERT: B 65 GLU cc_start: 0.8988 (pm20) cc_final: 0.8480 (pm20) REVERT: E 68 MET cc_start: 0.9159 (tpp) cc_final: 0.8902 (mmm) REVERT: E 117 ASP cc_start: 0.9037 (p0) cc_final: 0.8725 (p0) REVERT: G 105 MET cc_start: 0.7363 (OUTLIER) cc_final: 0.6669 (mmp) REVERT: G 111 ASP cc_start: 0.7716 (OUTLIER) cc_final: 0.7507 (p0) REVERT: G 120 MET cc_start: 0.8706 (mtm) cc_final: 0.8476 (mtm) REVERT: G 136 GLU cc_start: 0.7616 (OUTLIER) cc_final: 0.6543 (tp30) REVERT: H 70 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7510 (mm-30) REVERT: I 27 ARG cc_start: 0.8851 (OUTLIER) cc_final: 0.7375 (ptt90) REVERT: I 103 ARG cc_start: 0.8017 (OUTLIER) cc_final: 0.7797 (ttp-170) REVERT: K 94 SER cc_start: 0.8746 (p) cc_final: 0.8471 (t) REVERT: M 39 GLN cc_start: 0.7847 (OUTLIER) cc_final: 0.7460 (tp40) REVERT: M 244 GLU cc_start: 0.8949 (OUTLIER) cc_final: 0.8672 (pt0) REVERT: M 307 ILE cc_start: 0.9008 (OUTLIER) cc_final: 0.8757 (pp) REVERT: M 329 MET cc_start: 0.7979 (OUTLIER) cc_final: 0.7615 (tpt) REVERT: M 347 ASP cc_start: 0.8807 (OUTLIER) cc_final: 0.8317 (p0) REVERT: M 513 MET cc_start: 0.8663 (tpt) cc_final: 0.7991 (tpt) REVERT: M 558 GLN cc_start: 0.8432 (OUTLIER) cc_final: 0.7814 (mm-40) REVERT: N 8 ARG cc_start: 0.6563 (mmm160) cc_final: 0.5728 (mmm-85) REVERT: N 133 LYS cc_start: 0.8736 (OUTLIER) cc_final: 0.8338 (mptt) REVERT: N 136 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7771 (mt-10) REVERT: O 106 GLN cc_start: 0.9087 (OUTLIER) cc_final: 0.8318 (mp10) REVERT: O 130 TYR cc_start: 0.8747 (m-80) cc_final: 0.8471 (m-80) REVERT: O 150 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7278 (pp20) REVERT: S 59 ARG cc_start: 0.8492 (OUTLIER) cc_final: 0.7993 (mtp180) REVERT: S 64 LYS cc_start: 0.8756 (mmtt) cc_final: 0.8507 (mmpt) REVERT: U 68 SER cc_start: 0.8936 (m) cc_final: 0.8688 (p) REVERT: V 115 CYS cc_start: 0.8261 (OUTLIER) cc_final: 0.7864 (t) REVERT: X 117 GLU cc_start: 0.8578 (OUTLIER) cc_final: 0.8234 (mt-10) REVERT: Z 42 ARG cc_start: 0.7702 (ptm-80) cc_final: 0.7316 (ptm-80) REVERT: a 153 GLU cc_start: 0.8589 (OUTLIER) cc_final: 0.8330 (tt0) REVERT: b 21 ARG cc_start: 0.7853 (ttp80) cc_final: 0.7294 (ttt180) REVERT: b 103 ARG cc_start: 0.8690 (mtt-85) cc_final: 0.8424 (mtt180) REVERT: d 172 GLU cc_start: 0.6628 (OUTLIER) cc_final: 0.5776 (tt0) REVERT: e 81 ILE cc_start: 0.8956 (OUTLIER) cc_final: 0.8748 (mp) REVERT: e 125 LEU cc_start: 0.9100 (mt) cc_final: 0.8642 (mp) REVERT: e 146 LYS cc_start: 0.8513 (OUTLIER) cc_final: 0.8281 (mtpt) REVERT: f 54 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8849 (mp) REVERT: g 101 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7347 (mp0) REVERT: h 102 GLU cc_start: 0.7082 (OUTLIER) cc_final: 0.6742 (pt0) REVERT: i 149 ILE cc_start: 0.8347 (OUTLIER) cc_final: 0.8072 (tp) REVERT: i 187 MET cc_start: 0.9436 (mmp) cc_final: 0.9144 (mmp) REVERT: i 269 GLU cc_start: 0.8416 (tp30) cc_final: 0.8029 (tp30) REVERT: j 44 MET cc_start: 0.8470 (OUTLIER) cc_final: 0.7482 (tmt) REVERT: l 503 GLU cc_start: 0.7639 (tp30) cc_final: 0.7260 (tp30) REVERT: m 33 LEU cc_start: 0.9332 (OUTLIER) cc_final: 0.9102 (tp) REVERT: m 77 GLU cc_start: 0.8797 (OUTLIER) cc_final: 0.8017 (pm20) REVERT: m 87 LYS cc_start: 0.7726 (OUTLIER) cc_final: 0.7396 (mttp) REVERT: m 135 PHE cc_start: 0.8892 (OUTLIER) cc_final: 0.8376 (m-80) REVERT: m 139 GLU cc_start: 0.8408 (OUTLIER) cc_final: 0.8054 (tt0) REVERT: n 30 ARG cc_start: 0.8317 (mmm160) cc_final: 0.8108 (mmm160) REVERT: n 49 LEU cc_start: 0.8463 (mt) cc_final: 0.8145 (mp) REVERT: o 85 LYS cc_start: 0.8650 (OUTLIER) cc_final: 0.8261 (ttmt) REVERT: p 4 SER cc_start: 0.9002 (m) cc_final: 0.8588 (m) REVERT: p 48 PHE cc_start: 0.8332 (OUTLIER) cc_final: 0.7451 (t80) REVERT: r 103 GLN cc_start: 0.9053 (OUTLIER) cc_final: 0.8658 (tt0) REVERT: r 114 GLU cc_start: 0.8462 (OUTLIER) cc_final: 0.8053 (mm-30) REVERT: r 144 ASN cc_start: 0.9104 (OUTLIER) cc_final: 0.8832 (t0) REVERT: r 396 MET cc_start: 0.9317 (OUTLIER) cc_final: 0.7390 (mmt) REVERT: s 99 ASN cc_start: 0.9194 (OUTLIER) cc_final: 0.8722 (t0) REVERT: u 119 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.8614 (ttt-90) REVERT: v 35 LYS cc_start: 0.7758 (OUTLIER) cc_final: 0.7472 (mtmt) REVERT: v 37 ARG cc_start: 0.7731 (OUTLIER) cc_final: 0.6540 (ttp-170) REVERT: v 45 GLU cc_start: 0.8629 (mt-10) cc_final: 0.8391 (mt-10) REVERT: w 303 GLU cc_start: 0.8416 (tp30) cc_final: 0.7903 (tp30) outliers start: 284 outliers final: 154 residues processed: 1243 average time/residue: 1.6243 time to fit residues: 2585.8028 Evaluate side-chains 1254 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 1056 time to evaluate : 5.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 GLU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 271 SER Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 335 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 171 GLU Chi-restraints excluded: chain C residue 188 LYS Chi-restraints excluded: chain E residue 17 VAL Chi-restraints excluded: chain F residue 26 ARG Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain G residue 102 SER Chi-restraints excluded: chain G residue 105 MET Chi-restraints excluded: chain G residue 111 ASP Chi-restraints excluded: chain G residue 123 GLU Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain G residue 136 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain I residue 27 ARG Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 103 ARG Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain J residue 174 ILE Chi-restraints excluded: chain J residue 220 MET Chi-restraints excluded: chain J residue 374 THR Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 97 MET Chi-restraints excluded: chain M residue 244 GLU Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 329 MET Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 379 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 443 ASP Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 509 ASP Chi-restraints excluded: chain M residue 558 GLN Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 619 ASP Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 50 ASP Chi-restraints excluded: chain O residue 106 GLN Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 153 GLN Chi-restraints excluded: chain O residue 167 LYS Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain O residue 249 LEU Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain T residue 70 LEU Chi-restraints excluded: chain U residue 34 SER Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 63 SER Chi-restraints excluded: chain V residue 74 SER Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 52 LYS Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain X residue 117 GLU Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain Z residue 85 GLU Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 153 GLU Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 108 ASP Chi-restraints excluded: chain b residue 116 VAL Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 68 ASP Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 81 ILE Chi-restraints excluded: chain e residue 139 SER Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 85 LYS Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 97 MET Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 147 GLN Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 278 MET Chi-restraints excluded: chain i residue 308 THR Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 13 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 87 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 132 VAL Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 185 SER Chi-restraints excluded: chain l residue 203 MET Chi-restraints excluded: chain l residue 306 THR Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 477 VAL Chi-restraints excluded: chain l residue 480 THR Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 77 GLU Chi-restraints excluded: chain m residue 87 LYS Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain n residue 43 LEU Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 85 LYS Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 57 MET Chi-restraints excluded: chain p residue 114 MET Chi-restraints excluded: chain r residue 8 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 205 VAL Chi-restraints excluded: chain r residue 243 MET Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 396 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 99 ASN Chi-restraints excluded: chain s residue 100 LEU Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain s residue 318 SER Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 100 CYS Chi-restraints excluded: chain u residue 119 ARG Chi-restraints excluded: chain u residue 139 GLU Chi-restraints excluded: chain v residue 14 SER Chi-restraints excluded: chain v residue 35 LYS Chi-restraints excluded: chain v residue 37 ARG Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 45 LEU Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 124 ASN Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 259 SER Chi-restraints excluded: chain w residue 352 ILE 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: 0.9990 chunk 11 optimal weight: 8.9990 chunk 579 optimal weight: 8.9990 chunk 321 optimal weight: 6.9990 chunk 664 optimal weight: 0.8980 chunk 537 optimal weight: 6.9990 chunk 0 optimal weight: 20.0000 chunk 397 optimal weight: 0.6980 chunk 698 optimal weight: 3.9990 chunk 196 optimal weight: 5.9990 overall best weight: 2.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 59 GLN E 26 ASN F 80 ASN J 278 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 12 GLN N 52 ASN N 116 ASN Q 60 HIS V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 57 GLN c 127 ASN d 54 GLN i 322 GLN j 26 GLN p 66 GLN r 180 HIS r 255 ASN r 304 GLN ** s 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 188 ASN w 300 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8766 moved from start: 0.0968 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 69882 Z= 0.264 Angle : 0.574 10.946 94473 Z= 0.292 Chirality : 0.043 0.244 10190 Planarity : 0.005 0.052 11776 Dihedral : 13.866 173.945 10844 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 5.98 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.04 % Favored : 95.90 % Rotamer: Outliers : 3.77 % Allowed : 17.31 % Favored : 78.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.85 (0.09), residues: 8173 helix: 1.53 (0.08), residues: 4275 sheet: 0.27 (0.24), residues: 433 loop : -0.59 (0.10), residues: 3465 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP u 86 HIS 0.008 0.001 HIS l 109 PHE 0.033 0.002 PHE i 292 TYR 0.022 0.002 TYR l 587 ARG 0.015 0.000 ARG N 131 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1350 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 1080 time to evaluate : 6.919 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: A 38 GLU cc_start: 0.7140 (pp20) cc_final: 0.6648 (pm20) REVERT: A 262 PHE cc_start: 0.8269 (t80) cc_final: 0.7642 (t80) REVERT: B 65 GLU cc_start: 0.8948 (pm20) cc_final: 0.8473 (pm20) REVERT: E 23 ARG cc_start: 0.8052 (mmm160) cc_final: 0.7764 (mmm160) REVERT: E 68 MET cc_start: 0.9131 (tpp) cc_final: 0.8888 (mmm) REVERT: E 75 ASP cc_start: 0.9094 (t0) cc_final: 0.8870 (t0) REVERT: E 117 ASP cc_start: 0.8995 (p0) cc_final: 0.8676 (p0) REVERT: G 120 MET cc_start: 0.8677 (mtm) cc_final: 0.8440 (mtm) REVERT: G 136 GLU cc_start: 0.7620 (OUTLIER) cc_final: 0.6524 (tp30) REVERT: H 41 ASN cc_start: 0.8226 (p0) cc_final: 0.8014 (p0) REVERT: H 70 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.7525 (mm-30) REVERT: I 27 ARG cc_start: 0.8853 (OUTLIER) cc_final: 0.7414 (ptt90) REVERT: K 94 SER cc_start: 0.8715 (p) cc_final: 0.8478 (t) REVERT: M 39 GLN cc_start: 0.7842 (OUTLIER) cc_final: 0.7452 (tp40) REVERT: M 244 GLU cc_start: 0.8946 (OUTLIER) cc_final: 0.8682 (pt0) REVERT: M 307 ILE cc_start: 0.8995 (OUTLIER) cc_final: 0.8741 (pp) REVERT: M 329 MET cc_start: 0.7984 (OUTLIER) cc_final: 0.7617 (tpt) REVERT: M 347 ASP cc_start: 0.8769 (OUTLIER) cc_final: 0.8282 (p0) REVERT: M 513 MET cc_start: 0.8696 (tpt) cc_final: 0.7963 (tpt) REVERT: M 558 GLN cc_start: 0.8432 (OUTLIER) cc_final: 0.7810 (mm-40) REVERT: M 666 GLN cc_start: 0.7780 (mm110) cc_final: 0.7533 (mm-40) REVERT: N 8 ARG cc_start: 0.6412 (OUTLIER) cc_final: 0.5642 (mmm-85) REVERT: N 67 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.8157 (tm-30) REVERT: N 133 LYS cc_start: 0.8686 (OUTLIER) cc_final: 0.8298 (mptt) REVERT: O 106 GLN cc_start: 0.9065 (OUTLIER) cc_final: 0.8287 (mp10) REVERT: O 130 TYR cc_start: 0.8765 (m-80) cc_final: 0.8486 (m-80) REVERT: S 59 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.8000 (mtp180) REVERT: S 64 LYS cc_start: 0.8768 (mmtt) cc_final: 0.8536 (mmpt) REVERT: U 68 SER cc_start: 0.8906 (m) cc_final: 0.8688 (p) REVERT: V 115 CYS cc_start: 0.8228 (OUTLIER) cc_final: 0.7826 (t) REVERT: X 117 GLU cc_start: 0.8561 (OUTLIER) cc_final: 0.8190 (mt-10) REVERT: a 153 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.8304 (tt0) REVERT: b 21 ARG cc_start: 0.7870 (ttp80) cc_final: 0.7312 (ttt180) REVERT: b 103 ARG cc_start: 0.8671 (mtt-85) cc_final: 0.8395 (mtt180) REVERT: d 172 GLU cc_start: 0.6627 (OUTLIER) cc_final: 0.5972 (tt0) REVERT: e 81 ILE cc_start: 0.8958 (OUTLIER) cc_final: 0.8735 (mp) REVERT: e 125 LEU cc_start: 0.9097 (mt) cc_final: 0.8638 (mp) REVERT: g 101 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7280 (mp0) REVERT: h 102 GLU cc_start: 0.7086 (OUTLIER) cc_final: 0.6726 (pt0) REVERT: i 187 MET cc_start: 0.9434 (mmp) cc_final: 0.9217 (mmp) REVERT: i 269 GLU cc_start: 0.8432 (tp30) cc_final: 0.8043 (tp30) REVERT: j 44 MET cc_start: 0.8471 (OUTLIER) cc_final: 0.7473 (tmt) REVERT: j 60 ILE cc_start: 0.9137 (mt) cc_final: 0.8876 (mt) REVERT: k 3 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8714 (mm) REVERT: l 1 MET cc_start: 0.7303 (tmt) cc_final: 0.6504 (tmt) REVERT: l 503 GLU cc_start: 0.7609 (tp30) cc_final: 0.7343 (tp30) REVERT: m 33 LEU cc_start: 0.9338 (OUTLIER) cc_final: 0.9087 (tp) REVERT: m 87 LYS cc_start: 0.7699 (OUTLIER) cc_final: 0.7373 (mttp) REVERT: m 135 PHE cc_start: 0.8889 (OUTLIER) cc_final: 0.8311 (m-80) REVERT: m 139 GLU cc_start: 0.8405 (OUTLIER) cc_final: 0.8052 (tt0) REVERT: n 15 ILE cc_start: 0.9083 (OUTLIER) cc_final: 0.8874 (pp) REVERT: o 5 LYS cc_start: 0.8473 (OUTLIER) cc_final: 0.8270 (tttp) REVERT: p 4 SER cc_start: 0.8968 (m) cc_final: 0.8529 (m) REVERT: p 48 PHE cc_start: 0.8307 (OUTLIER) cc_final: 0.7482 (t80) REVERT: r 114 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.8007 (mm-30) REVERT: r 144 ASN cc_start: 0.9079 (OUTLIER) cc_final: 0.8810 (t0) REVERT: r 396 MET cc_start: 0.9302 (OUTLIER) cc_final: 0.7381 (mmt) REVERT: s 99 ASN cc_start: 0.9184 (OUTLIER) cc_final: 0.8702 (t0) REVERT: u 119 ARG cc_start: 0.8862 (OUTLIER) cc_final: 0.8628 (ttt-90) REVERT: u 140 ASN cc_start: 0.9056 (t0) cc_final: 0.8831 (t0) REVERT: v 35 LYS cc_start: 0.7756 (OUTLIER) cc_final: 0.7479 (mtmt) REVERT: v 37 ARG cc_start: 0.7724 (OUTLIER) cc_final: 0.6512 (ttp-170) REVERT: v 45 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8426 (mt-10) REVERT: w 303 GLU cc_start: 0.8447 (tp30) cc_final: 0.7901 (tp30) outliers start: 270 outliers final: 147 residues processed: 1241 average time/residue: 1.6458 time to fit residues: 2609.7749 Evaluate side-chains 1236 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1052 time to evaluate : 5.791 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 171 GLU Chi-restraints excluded: chain C residue 188 LYS Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain F residue 26 ARG Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 48 ASN Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain G residue 123 GLU Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain G residue 136 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain I residue 27 ARG Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 97 MET Chi-restraints excluded: chain M residue 244 GLU Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 329 MET Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 443 ASP Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 509 ASP Chi-restraints excluded: chain M residue 558 GLN Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 619 ASP Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 67 GLU Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 50 ASP Chi-restraints excluded: chain O residue 106 GLN Chi-restraints excluded: chain O residue 153 GLN Chi-restraints excluded: chain O residue 167 LYS Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain O residue 249 LEU Chi-restraints excluded: chain P residue 43 THR Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain Q residue 74 ASP Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain T residue 70 LEU Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 80 VAL Chi-restraints excluded: chain V residue 85 ASP Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 52 LYS Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain X residue 117 GLU Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain Z residue 85 GLU Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 153 GLU Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 108 ASP Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 68 ASP Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 81 ILE Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 147 GLN Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 304 MET Chi-restraints excluded: chain i residue 308 THR Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 13 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 3 LEU Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 87 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 185 SER Chi-restraints excluded: chain l residue 203 MET Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 477 VAL Chi-restraints excluded: chain l residue 480 THR Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 87 LYS Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain n residue 43 LEU Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 113 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 114 MET Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 8 THR Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 205 VAL Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 396 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 99 ASN Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain s residue 318 SER Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 100 CYS Chi-restraints excluded: chain u residue 119 ARG Chi-restraints excluded: chain u residue 139 GLU Chi-restraints excluded: chain v residue 14 SER Chi-restraints excluded: chain v residue 35 LYS Chi-restraints excluded: chain v residue 37 ARG Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 44 VAL Chi-restraints excluded: chain w residue 45 LEU Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 124 ASN Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 259 SER Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 261 optimal weight: 0.8980 chunk 700 optimal weight: 2.9990 chunk 153 optimal weight: 6.9990 chunk 456 optimal weight: 6.9990 chunk 192 optimal weight: 0.9980 chunk 778 optimal weight: 0.9980 chunk 646 optimal weight: 0.7980 chunk 360 optimal weight: 0.0770 chunk 64 optimal weight: 4.9990 chunk 257 optimal weight: 4.9990 chunk 408 optimal weight: 10.0000 overall best weight: 0.7538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 59 GLN F 80 ASN H 71 GLN H 76 GLN J 278 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 304 GLN ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 12 GLN N 52 ASN N 116 ASN V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 127 ASN d 54 GLN d 149 HIS g 18 ASN g 90 HIS i 322 GLN j 26 GLN r 255 ASN r 304 GLN v 54 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8709 moved from start: 0.1017 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 69882 Z= 0.146 Angle : 0.505 10.832 94473 Z= 0.256 Chirality : 0.040 0.203 10190 Planarity : 0.004 0.052 11776 Dihedral : 12.989 176.388 10841 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 6.05 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.25 % Favored : 96.68 % Rotamer: Outliers : 2.64 % Allowed : 18.59 % Favored : 78.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.19 (0.09), residues: 8173 helix: 1.83 (0.08), residues: 4268 sheet: 0.36 (0.25), residues: 421 loop : -0.44 (0.11), residues: 3484 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.008 0.001 HIS l 109 PHE 0.032 0.001 PHE i 292 TYR 0.021 0.001 TYR l 422 ARG 0.016 0.000 ARG N 131 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1296 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1107 time to evaluate : 5.896 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: A 262 PHE cc_start: 0.8191 (t80) cc_final: 0.7645 (t80) REVERT: B 65 GLU cc_start: 0.8831 (pm20) cc_final: 0.8330 (pm20) REVERT: B 76 TYR cc_start: 0.9101 (OUTLIER) cc_final: 0.7134 (t80) REVERT: C 65 MET cc_start: 0.9238 (ttm) cc_final: 0.9001 (ttm) REVERT: E 23 ARG cc_start: 0.7996 (mmm160) cc_final: 0.7780 (mmm160) REVERT: E 68 MET cc_start: 0.9107 (tpp) cc_final: 0.8859 (mmm) REVERT: E 116 THR cc_start: 0.8654 (m) cc_final: 0.8426 (m) REVERT: E 117 ASP cc_start: 0.8964 (p0) cc_final: 0.8648 (p0) REVERT: F 26 ARG cc_start: 0.7957 (OUTLIER) cc_final: 0.7742 (mpp80) REVERT: G 89 LEU cc_start: 0.7954 (mt) cc_final: 0.7719 (mt) REVERT: G 120 MET cc_start: 0.8607 (mtm) cc_final: 0.8366 (mtm) REVERT: G 136 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.6437 (tp30) REVERT: H 41 ASN cc_start: 0.8234 (p0) cc_final: 0.8028 (p0) REVERT: H 70 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7501 (mm-30) REVERT: H 94 MET cc_start: 0.8837 (mmm) cc_final: 0.8538 (mtp) REVERT: I 27 ARG cc_start: 0.8762 (OUTLIER) cc_final: 0.7340 (ptt90) REVERT: J 370 LYS cc_start: 0.7636 (tppt) cc_final: 0.7332 (ttpp) REVERT: K 94 SER cc_start: 0.8652 (p) cc_final: 0.8422 (t) REVERT: M 311 LYS cc_start: 0.8102 (mtpt) cc_final: 0.7788 (mppt) REVERT: M 347 ASP cc_start: 0.8631 (OUTLIER) cc_final: 0.8124 (p0) REVERT: M 513 MET cc_start: 0.8580 (tpt) cc_final: 0.7905 (tpt) REVERT: M 666 GLN cc_start: 0.7762 (mm110) cc_final: 0.7510 (mm-40) REVERT: N 8 ARG cc_start: 0.6259 (mmm160) cc_final: 0.5615 (mmm-85) REVERT: N 133 LYS cc_start: 0.8710 (OUTLIER) cc_final: 0.8290 (mptt) REVERT: N 144 TYR cc_start: 0.7352 (OUTLIER) cc_final: 0.7098 (p90) REVERT: O 130 TYR cc_start: 0.8730 (m-80) cc_final: 0.8485 (m-80) REVERT: O 150 GLU cc_start: 0.7819 (OUTLIER) cc_final: 0.7167 (pp20) REVERT: Q 94 VAL cc_start: 0.8935 (OUTLIER) cc_final: 0.8682 (m) REVERT: S 64 LYS cc_start: 0.8740 (mmtt) cc_final: 0.8507 (mmpt) REVERT: V 115 CYS cc_start: 0.8147 (OUTLIER) cc_final: 0.7742 (t) REVERT: W 5 LYS cc_start: 0.7609 (OUTLIER) cc_final: 0.6904 (mtpm) REVERT: a 153 GLU cc_start: 0.8571 (OUTLIER) cc_final: 0.8322 (tt0) REVERT: b 21 ARG cc_start: 0.7884 (ttp80) cc_final: 0.7434 (ttt180) REVERT: d 172 GLU cc_start: 0.6635 (OUTLIER) cc_final: 0.5787 (tt0) REVERT: e 81 ILE cc_start: 0.8923 (OUTLIER) cc_final: 0.8699 (mp) REVERT: g 101 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7295 (mp0) REVERT: g 108 LYS cc_start: 0.7346 (tptt) cc_final: 0.7114 (tppt) REVERT: h 102 GLU cc_start: 0.7017 (OUTLIER) cc_final: 0.6710 (pt0) REVERT: i 149 ILE cc_start: 0.8409 (OUTLIER) cc_final: 0.8124 (tp) REVERT: i 187 MET cc_start: 0.9355 (mmp) cc_final: 0.9084 (mmp) REVERT: i 269 GLU cc_start: 0.8489 (tp30) cc_final: 0.8121 (tp30) REVERT: j 44 MET cc_start: 0.8357 (OUTLIER) cc_final: 0.7405 (tmt) REVERT: l 1 MET cc_start: 0.7099 (tmt) cc_final: 0.6478 (tmt) REVERT: l 82 MET cc_start: 0.9011 (mmt) cc_final: 0.8797 (mmt) REVERT: l 314 MET cc_start: 0.9452 (OUTLIER) cc_final: 0.9185 (mmt) REVERT: l 496 MET cc_start: 0.7844 (OUTLIER) cc_final: 0.7567 (mpm) REVERT: l 503 GLU cc_start: 0.7593 (tp30) cc_final: 0.7228 (tp30) REVERT: m 1 MET cc_start: 0.2730 (mpt) cc_final: 0.2104 (tmm) REVERT: m 135 PHE cc_start: 0.8819 (OUTLIER) cc_final: 0.8304 (m-80) REVERT: n 15 ILE cc_start: 0.9048 (OUTLIER) cc_final: 0.8840 (pp) REVERT: o 5 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8221 (tttp) REVERT: p 4 SER cc_start: 0.9026 (m) cc_final: 0.8662 (m) REVERT: p 48 PHE cc_start: 0.8217 (OUTLIER) cc_final: 0.7561 (t80) REVERT: p 124 GLN cc_start: 0.7983 (tp40) cc_final: 0.7632 (mt0) REVERT: r 114 GLU cc_start: 0.8353 (OUTLIER) cc_final: 0.7956 (mm-30) REVERT: r 396 MET cc_start: 0.9240 (OUTLIER) cc_final: 0.7310 (mmt) REVERT: s 99 ASN cc_start: 0.9137 (OUTLIER) cc_final: 0.8685 (t0) REVERT: u 132 LYS cc_start: 0.8565 (ttpp) cc_final: 0.8011 (ttpt) REVERT: v 35 LYS cc_start: 0.7747 (mmtm) cc_final: 0.7454 (mtmt) REVERT: v 45 GLU cc_start: 0.8630 (mt-10) cc_final: 0.8382 (mt-10) REVERT: w 303 GLU cc_start: 0.8355 (tp30) cc_final: 0.7802 (tp30) outliers start: 189 outliers final: 82 residues processed: 1218 average time/residue: 1.6390 time to fit residues: 2552.6426 Evaluate side-chains 1167 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 1057 time to evaluate : 5.777 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 171 GLU Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain F residue 26 ARG Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 48 ASN Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain G residue 136 GLU Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain I residue 27 ARG Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 509 ASP Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain Z residue 85 GLU Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 153 GLU Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain c residue 68 ASP Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 81 ILE Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 147 GLN Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 278 MET Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 304 MET Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 87 THR Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 314 MET Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 496 MET Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 113 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 114 MET Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 396 MET Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 99 ASN Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 133 THR Chi-restraints excluded: chain u residue 139 GLU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 248 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 750 optimal weight: 7.9990 chunk 87 optimal weight: 4.9990 chunk 443 optimal weight: 5.9990 chunk 568 optimal weight: 4.9990 chunk 440 optimal weight: 4.9990 chunk 655 optimal weight: 7.9990 chunk 434 optimal weight: 8.9990 chunk 775 optimal weight: 6.9990 chunk 485 optimal weight: 9.9990 chunk 473 optimal weight: 10.0000 chunk 358 optimal weight: 0.0070 overall best weight: 4.2006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 456 GLN B 59 GLN F 80 ASN H 71 GLN J 278 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 453 GLN ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 12 GLN N 52 ASN N 116 ASN P 138 ASN V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 57 GLN c 115 ASN c 127 ASN d 54 GLN d 149 HIS h 98 HIS i 322 GLN j 26 GLN j 108 GLN l 2 ASN m 46 ASN r 180 HIS r 304 GLN ** s 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 54 GLN ** w 202 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8787 moved from start: 0.1167 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.061 69882 Z= 0.401 Angle : 0.650 11.695 94473 Z= 0.328 Chirality : 0.047 0.274 10190 Planarity : 0.005 0.056 11776 Dihedral : 13.433 175.119 10832 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.17 % Favored : 95.77 % Rotamer: Outliers : 3.27 % Allowed : 18.31 % Favored : 78.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 0.83 (0.09), residues: 8173 helix: 1.48 (0.08), residues: 4267 sheet: 0.34 (0.25), residues: 418 loop : -0.55 (0.10), residues: 3488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP u 86 HIS 0.009 0.001 HIS l 109 PHE 0.029 0.002 PHE i 292 TYR 0.028 0.002 TYR l 587 ARG 0.016 0.001 ARG N 131 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1292 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1058 time to evaluate : 6.043 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 65 GLU cc_start: 0.9050 (pm20) cc_final: 0.8547 (pm20) REVERT: E 23 ARG cc_start: 0.8090 (mmm160) cc_final: 0.7808 (mmm160) REVERT: E 117 ASP cc_start: 0.8984 (p0) cc_final: 0.8684 (p0) REVERT: G 120 MET cc_start: 0.8613 (mtm) cc_final: 0.8384 (mtm) REVERT: H 41 ASN cc_start: 0.8243 (p0) cc_final: 0.8012 (p0) REVERT: H 70 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7563 (mm-30) REVERT: H 94 MET cc_start: 0.8949 (mmm) cc_final: 0.8704 (mtp) REVERT: I 27 ARG cc_start: 0.8870 (OUTLIER) cc_final: 0.7383 (ptt90) REVERT: K 94 SER cc_start: 0.8741 (p) cc_final: 0.8508 (t) REVERT: L 148 GLU cc_start: 0.8700 (OUTLIER) cc_final: 0.7811 (mp0) REVERT: M 347 ASP cc_start: 0.8806 (OUTLIER) cc_final: 0.8297 (p0) REVERT: M 513 MET cc_start: 0.8716 (tpt) cc_final: 0.8153 (tpt) REVERT: M 558 GLN cc_start: 0.8419 (OUTLIER) cc_final: 0.7686 (mm-40) REVERT: N 8 ARG cc_start: 0.6415 (OUTLIER) cc_final: 0.5690 (mmm-85) REVERT: N 67 GLU cc_start: 0.8424 (OUTLIER) cc_final: 0.8171 (tm-30) REVERT: N 133 LYS cc_start: 0.8723 (OUTLIER) cc_final: 0.8378 (mptt) REVERT: O 130 TYR cc_start: 0.8712 (m-80) cc_final: 0.8462 (m-80) REVERT: O 150 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7291 (pp20) REVERT: S 59 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.8011 (mtp180) REVERT: S 64 LYS cc_start: 0.8802 (mmtt) cc_final: 0.8589 (mmpt) REVERT: V 115 CYS cc_start: 0.8266 (OUTLIER) cc_final: 0.7884 (t) REVERT: a 153 GLU cc_start: 0.8628 (OUTLIER) cc_final: 0.8390 (tt0) REVERT: b 21 ARG cc_start: 0.7913 (ttp80) cc_final: 0.7386 (ttt180) REVERT: b 103 ARG cc_start: 0.8754 (mtt180) cc_final: 0.8486 (mtt180) REVERT: d 172 GLU cc_start: 0.6644 (OUTLIER) cc_final: 0.6077 (tt0) REVERT: e 81 ILE cc_start: 0.8965 (OUTLIER) cc_final: 0.8740 (mp) REVERT: e 125 LEU cc_start: 0.9086 (mt) cc_final: 0.8620 (mp) REVERT: f 54 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8801 (mp) REVERT: g 101 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7318 (mp0) REVERT: g 108 LYS cc_start: 0.7424 (tptt) cc_final: 0.7207 (tppt) REVERT: h 102 GLU cc_start: 0.7099 (OUTLIER) cc_final: 0.6735 (pt0) REVERT: i 149 ILE cc_start: 0.8423 (OUTLIER) cc_final: 0.8123 (tp) REVERT: i 269 GLU cc_start: 0.8440 (tp30) cc_final: 0.8058 (tp30) REVERT: j 44 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.7446 (tmt) REVERT: k 3 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8742 (mm) REVERT: l 496 MET cc_start: 0.7931 (OUTLIER) cc_final: 0.7042 (mpm) REVERT: l 503 GLU cc_start: 0.7658 (tp30) cc_final: 0.7321 (tp30) REVERT: m 33 LEU cc_start: 0.9332 (OUTLIER) cc_final: 0.9048 (tp) REVERT: m 87 LYS cc_start: 0.7720 (OUTLIER) cc_final: 0.7384 (mttp) REVERT: m 135 PHE cc_start: 0.8885 (OUTLIER) cc_final: 0.8334 (m-80) REVERT: m 139 GLU cc_start: 0.8414 (OUTLIER) cc_final: 0.8064 (tt0) REVERT: n 15 ILE cc_start: 0.9107 (OUTLIER) cc_final: 0.8897 (pp) REVERT: o 5 LYS cc_start: 0.8468 (OUTLIER) cc_final: 0.8263 (tttp) REVERT: o 81 ARG cc_start: 0.8933 (OUTLIER) cc_final: 0.8578 (ttm110) REVERT: o 85 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.8200 (ttmt) REVERT: p 4 SER cc_start: 0.9012 (m) cc_final: 0.8572 (m) REVERT: p 18 ARG cc_start: 0.9106 (OUTLIER) cc_final: 0.7945 (mtt-85) REVERT: p 48 PHE cc_start: 0.8356 (OUTLIER) cc_final: 0.7483 (t80) REVERT: p 106 ASP cc_start: 0.8670 (m-30) cc_final: 0.8358 (m-30) REVERT: p 150 ARG cc_start: 0.7707 (mmp-170) cc_final: 0.7431 (mmm160) REVERT: r 103 GLN cc_start: 0.9057 (OUTLIER) cc_final: 0.8646 (tt0) REVERT: r 114 GLU cc_start: 0.8461 (OUTLIER) cc_final: 0.8031 (mm-30) REVERT: r 396 MET cc_start: 0.9350 (OUTLIER) cc_final: 0.7430 (mmt) REVERT: s 99 ASN cc_start: 0.9205 (OUTLIER) cc_final: 0.8701 (t0) REVERT: u 109 GLU cc_start: 0.6917 (OUTLIER) cc_final: 0.6644 (mp0) REVERT: v 35 LYS cc_start: 0.7761 (mmtm) cc_final: 0.7487 (mtmt) REVERT: v 37 ARG cc_start: 0.7713 (OUTLIER) cc_final: 0.6488 (ttp-170) REVERT: v 45 GLU cc_start: 0.8677 (mt-10) cc_final: 0.8432 (mt-10) REVERT: w 303 GLU cc_start: 0.8492 (tp30) cc_final: 0.7978 (tp30) outliers start: 234 outliers final: 136 residues processed: 1201 average time/residue: 1.6728 time to fit residues: 2569.2180 Evaluate side-chains 1211 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 1038 time to evaluate : 5.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 271 SER Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 335 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 171 GLU Chi-restraints excluded: chain E residue 17 VAL Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain F residue 26 ARG Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 100 VAL Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain I residue 27 ARG Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain J residue 220 MET Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain L residue 144 SER Chi-restraints excluded: chain L residue 148 GLU Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 443 ASP Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 509 ASP Chi-restraints excluded: chain M residue 555 ILE Chi-restraints excluded: chain M residue 558 GLN Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 67 GLU Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 167 LYS Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 69 ILE Chi-restraints excluded: chain V residue 74 SER Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 52 LYS Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain Y residue 53 SER Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain Z residue 85 GLU Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain a residue 153 GLU Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 68 ASP Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 81 ILE Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 139 SER Chi-restraints excluded: chain e residue 141 CYS Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 85 LYS Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 147 GLN Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 304 MET Chi-restraints excluded: chain i residue 308 THR Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 13 LEU Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain k residue 3 LEU Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 87 THR Chi-restraints excluded: chain l residue 8 THR Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 132 VAL Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 306 THR Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 496 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 87 LYS Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain n residue 43 LEU Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 81 ARG Chi-restraints excluded: chain o residue 85 LYS Chi-restraints excluded: chain o residue 113 GLU Chi-restraints excluded: chain p residue 18 ARG Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 114 MET Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 396 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 99 ASN Chi-restraints excluded: chain s residue 100 LEU Chi-restraints excluded: chain s residue 109 SER Chi-restraints excluded: chain s residue 172 ILE Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 289 LEU Chi-restraints excluded: chain s residue 296 LEU Chi-restraints excluded: chain s residue 318 SER Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 109 GLU Chi-restraints excluded: chain u residue 133 THR Chi-restraints excluded: chain u residue 139 GLU Chi-restraints excluded: chain v residue 14 SER Chi-restraints excluded: chain v residue 37 ARG Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 90 CYS Chi-restraints excluded: chain w residue 44 VAL Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 259 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 480 optimal weight: 4.9990 chunk 309 optimal weight: 0.9990 chunk 463 optimal weight: 2.9990 chunk 233 optimal weight: 4.9990 chunk 152 optimal weight: 0.8980 chunk 150 optimal weight: 1.9990 chunk 493 optimal weight: 4.9990 chunk 528 optimal weight: 0.9990 chunk 383 optimal weight: 7.9990 chunk 72 optimal weight: 0.9990 chunk 609 optimal weight: 4.9990 overall best weight: 1.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 59 GLN E 26 ASN F 80 ASN H 71 GLN H 76 GLN J 278 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 304 GLN ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 666 GLN N 52 ASN N 116 ASN P 138 ASN V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 127 ASN d 54 GLN h 27 HIS i 322 GLN m 46 ASN r 180 HIS r 255 ASN r 304 GLN v 54 GLN ** w 202 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8731 moved from start: 0.1097 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 69882 Z= 0.172 Angle : 0.528 10.797 94473 Z= 0.267 Chirality : 0.041 0.257 10190 Planarity : 0.004 0.061 11776 Dihedral : 12.817 176.877 10832 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 6.23 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.39 % Favored : 96.55 % Rotamer: Outliers : 2.49 % Allowed : 19.19 % Favored : 78.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.09 (0.09), residues: 8173 helix: 1.72 (0.08), residues: 4284 sheet: 0.36 (0.25), residues: 421 loop : -0.47 (0.11), residues: 3468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP l 144 HIS 0.008 0.001 HIS l 109 PHE 0.031 0.001 PHE i 292 TYR 0.020 0.001 TYR l 422 ARG 0.015 0.000 ARG N 131 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1254 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 178 poor density : 1076 time to evaluate : 6.301 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 65 GLU cc_start: 0.8892 (pm20) cc_final: 0.8590 (pm20) REVERT: C 65 MET cc_start: 0.9250 (ttm) cc_final: 0.9017 (ttm) REVERT: E 23 ARG cc_start: 0.8093 (mmm160) cc_final: 0.7855 (mmm160) REVERT: E 117 ASP cc_start: 0.8952 (p0) cc_final: 0.8653 (p0) REVERT: F 26 ARG cc_start: 0.8089 (OUTLIER) cc_final: 0.7885 (mpp80) REVERT: G 105 MET cc_start: 0.7315 (OUTLIER) cc_final: 0.6663 (mmp) REVERT: G 120 MET cc_start: 0.8605 (mtm) cc_final: 0.8306 (mtm) REVERT: H 41 ASN cc_start: 0.8255 (p0) cc_final: 0.8025 (p0) REVERT: H 70 GLU cc_start: 0.7930 (OUTLIER) cc_final: 0.7572 (mm-30) REVERT: H 94 MET cc_start: 0.8833 (mmm) cc_final: 0.8546 (mtp) REVERT: I 27 ARG cc_start: 0.8792 (OUTLIER) cc_final: 0.7355 (ptt90) REVERT: I 102 LYS cc_start: 0.8077 (OUTLIER) cc_final: 0.7620 (tppp) REVERT: K 94 SER cc_start: 0.8677 (p) cc_final: 0.8473 (t) REVERT: M 347 ASP cc_start: 0.8648 (OUTLIER) cc_final: 0.8124 (p0) REVERT: N 8 ARG cc_start: 0.6315 (OUTLIER) cc_final: 0.5619 (mmm-85) REVERT: N 133 LYS cc_start: 0.8678 (OUTLIER) cc_final: 0.8286 (mptt) REVERT: N 144 TYR cc_start: 0.7362 (OUTLIER) cc_final: 0.6192 (p90) REVERT: O 130 TYR cc_start: 0.8712 (m-80) cc_final: 0.8462 (m-80) REVERT: O 150 GLU cc_start: 0.7923 (OUTLIER) cc_final: 0.7280 (pp20) REVERT: S 59 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.8011 (mtp180) REVERT: S 64 LYS cc_start: 0.8754 (mmtt) cc_final: 0.8543 (mmpt) REVERT: T 64 GLU cc_start: 0.8060 (mm-30) cc_final: 0.7854 (mm-30) REVERT: V 44 LYS cc_start: 0.8573 (OUTLIER) cc_final: 0.7353 (mptt) REVERT: V 115 CYS cc_start: 0.8192 (OUTLIER) cc_final: 0.7799 (t) REVERT: a 153 GLU cc_start: 0.8575 (OUTLIER) cc_final: 0.8317 (tt0) REVERT: b 21 ARG cc_start: 0.7911 (ttp80) cc_final: 0.7398 (ttt180) REVERT: d 172 GLU cc_start: 0.6643 (OUTLIER) cc_final: 0.5795 (tt0) REVERT: e 81 ILE cc_start: 0.8929 (OUTLIER) cc_final: 0.8703 (mp) REVERT: g 101 GLU cc_start: 0.8231 (OUTLIER) cc_final: 0.7367 (mp0) REVERT: g 108 LYS cc_start: 0.7282 (tptt) cc_final: 0.7073 (tppt) REVERT: i 149 ILE cc_start: 0.8407 (OUTLIER) cc_final: 0.8133 (tp) REVERT: i 187 MET cc_start: 0.9409 (mmp) cc_final: 0.9126 (mmp) REVERT: i 269 GLU cc_start: 0.8463 (tp30) cc_final: 0.8072 (tp30) REVERT: j 44 MET cc_start: 0.8371 (OUTLIER) cc_final: 0.7380 (tmt) REVERT: k 3 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8689 (mm) REVERT: l 1 MET cc_start: 0.7110 (tmt) cc_final: 0.6431 (tmt) REVERT: l 496 MET cc_start: 0.7934 (OUTLIER) cc_final: 0.7030 (mpm) REVERT: l 503 GLU cc_start: 0.7599 (tp30) cc_final: 0.7274 (tp30) REVERT: m 1 MET cc_start: 0.2742 (mpt) cc_final: 0.2136 (tmm) REVERT: m 33 LEU cc_start: 0.9314 (OUTLIER) cc_final: 0.9030 (tp) REVERT: m 87 LYS cc_start: 0.7644 (OUTLIER) cc_final: 0.7304 (mttp) REVERT: m 135 PHE cc_start: 0.8847 (OUTLIER) cc_final: 0.8254 (m-80) REVERT: m 139 GLU cc_start: 0.8403 (OUTLIER) cc_final: 0.8055 (tt0) REVERT: n 15 ILE cc_start: 0.9048 (OUTLIER) cc_final: 0.8839 (pp) REVERT: o 5 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.8221 (tttp) REVERT: p 4 SER cc_start: 0.9007 (m) cc_final: 0.8635 (m) REVERT: p 48 PHE cc_start: 0.8252 (OUTLIER) cc_final: 0.7511 (t80) REVERT: p 106 ASP cc_start: 0.8525 (m-30) cc_final: 0.8214 (m-30) REVERT: r 114 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.7958 (mm-30) REVERT: r 144 ASN cc_start: 0.9057 (OUTLIER) cc_final: 0.8765 (t0) REVERT: r 396 MET cc_start: 0.9262 (OUTLIER) cc_final: 0.7379 (mmt) REVERT: s 99 ASN cc_start: 0.9164 (OUTLIER) cc_final: 0.8704 (t0) REVERT: u 132 LYS cc_start: 0.8562 (ttpp) cc_final: 0.8064 (ttpt) REVERT: v 35 LYS cc_start: 0.7747 (mmtm) cc_final: 0.7479 (mtmt) REVERT: v 45 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8560 (mt-10) REVERT: w 303 GLU cc_start: 0.8414 (tp30) cc_final: 0.7877 (tp30) outliers start: 178 outliers final: 101 residues processed: 1183 average time/residue: 1.6485 time to fit residues: 2493.7690 Evaluate side-chains 1184 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 1051 time to evaluate : 5.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 335 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 171 GLU Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain F residue 26 ARG Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 105 MET Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain I residue 27 ARG Chi-restraints excluded: chain I residue 102 LYS Chi-restraints excluded: chain J residue 374 THR Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 509 ASP Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 44 LYS Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 74 SER Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain Y residue 53 SER Chi-restraints excluded: chain Z residue 85 GLU Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain a residue 153 GLU Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain c residue 68 ASP Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 81 ILE Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 147 GLN Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 304 MET Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain k residue 3 LEU Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 87 THR Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 472 ILE Chi-restraints excluded: chain l residue 496 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 87 LYS Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain n residue 43 LEU Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 113 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 205 VAL Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 396 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 99 ASN Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 100 CYS Chi-restraints excluded: chain u residue 133 THR Chi-restraints excluded: chain u residue 139 GLU Chi-restraints excluded: chain v residue 14 SER Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 90 CYS Chi-restraints excluded: chain w residue 44 VAL Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 259 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 705 optimal weight: 3.9990 chunk 743 optimal weight: 0.3980 chunk 678 optimal weight: 0.9990 chunk 723 optimal weight: 3.9990 chunk 435 optimal weight: 0.9980 chunk 314 optimal weight: 4.9990 chunk 567 optimal weight: 0.8980 chunk 221 optimal weight: 8.9990 chunk 653 optimal weight: 3.9990 chunk 683 optimal weight: 3.9990 chunk 720 optimal weight: 4.9990 overall best weight: 1.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 456 GLN B 59 GLN F 80 ASN H 71 GLN J 278 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 304 GLN ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 12 GLN N 52 ASN N 116 ASN V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 127 ASN d 54 GLN d 149 HIS i 322 GLN m 46 ASN p 62 GLN r 304 GLN v 54 GLN ** w 202 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8735 moved from start: 0.1098 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 69882 Z= 0.189 Angle : 0.539 11.902 94473 Z= 0.271 Chirality : 0.041 0.292 10190 Planarity : 0.004 0.069 11776 Dihedral : 12.574 175.190 10832 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.60 % Favored : 96.34 % Rotamer: Outliers : 2.36 % Allowed : 19.38 % Favored : 78.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.15 (0.09), residues: 8173 helix: 1.77 (0.08), residues: 4278 sheet: 0.39 (0.25), residues: 431 loop : -0.44 (0.11), residues: 3464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.008 0.001 HIS l 109 PHE 0.033 0.001 PHE i 292 TYR 0.020 0.001 TYR l 587 ARG 0.016 0.000 ARG N 131 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1228 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 1059 time to evaluate : 5.894 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 65 GLU cc_start: 0.8935 (pm20) cc_final: 0.8476 (pm20) REVERT: E 23 ARG cc_start: 0.8072 (mmm160) cc_final: 0.7810 (mmm160) REVERT: E 117 ASP cc_start: 0.8944 (p0) cc_final: 0.8643 (p0) REVERT: F 26 ARG cc_start: 0.8089 (OUTLIER) cc_final: 0.7868 (mpp80) REVERT: G 105 MET cc_start: 0.7372 (OUTLIER) cc_final: 0.6694 (mmp) REVERT: G 120 MET cc_start: 0.8596 (mtm) cc_final: 0.8295 (mtm) REVERT: H 41 ASN cc_start: 0.8231 (p0) cc_final: 0.8002 (p0) REVERT: H 70 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7571 (mm-30) REVERT: H 94 MET cc_start: 0.8830 (mmm) cc_final: 0.8457 (mtp) REVERT: I 27 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.7456 (ptt90) REVERT: I 102 LYS cc_start: 0.8064 (OUTLIER) cc_final: 0.7585 (tppp) REVERT: J 370 LYS cc_start: 0.7575 (tppt) cc_final: 0.7372 (ttpp) REVERT: K 94 SER cc_start: 0.8678 (p) cc_final: 0.8470 (t) REVERT: M 329 MET cc_start: 0.7996 (OUTLIER) cc_final: 0.7627 (tpt) REVERT: M 347 ASP cc_start: 0.8647 (OUTLIER) cc_final: 0.8121 (p0) REVERT: M 558 GLN cc_start: 0.8444 (OUTLIER) cc_final: 0.7659 (mm-40) REVERT: N 8 ARG cc_start: 0.6236 (mmm160) cc_final: 0.5672 (mmm-85) REVERT: O 130 TYR cc_start: 0.8707 (m-80) cc_final: 0.8471 (m-80) REVERT: O 150 GLU cc_start: 0.7886 (OUTLIER) cc_final: 0.7225 (pp20) REVERT: S 59 ARG cc_start: 0.8499 (OUTLIER) cc_final: 0.8015 (mtp180) REVERT: S 64 LYS cc_start: 0.8754 (mmtt) cc_final: 0.8550 (mmpt) REVERT: T 64 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7893 (mm-30) REVERT: V 44 LYS cc_start: 0.8557 (OUTLIER) cc_final: 0.7339 (mptt) REVERT: V 92 ILE cc_start: 0.9085 (OUTLIER) cc_final: 0.8819 (mt) REVERT: V 115 CYS cc_start: 0.8209 (OUTLIER) cc_final: 0.7807 (t) REVERT: W 5 LYS cc_start: 0.7697 (OUTLIER) cc_final: 0.7047 (mtpm) REVERT: a 153 GLU cc_start: 0.8581 (OUTLIER) cc_final: 0.8326 (tt0) REVERT: b 21 ARG cc_start: 0.7915 (ttp80) cc_final: 0.7399 (ttt180) REVERT: d 172 GLU cc_start: 0.6696 (OUTLIER) cc_final: 0.5861 (tt0) REVERT: e 81 ILE cc_start: 0.8946 (OUTLIER) cc_final: 0.8717 (mp) REVERT: g 101 GLU cc_start: 0.8152 (OUTLIER) cc_final: 0.7286 (mp0) REVERT: h 70 GLN cc_start: 0.8714 (OUTLIER) cc_final: 0.7936 (mt0) REVERT: h 102 GLU cc_start: 0.7229 (pt0) cc_final: 0.6958 (pt0) REVERT: i 190 MET cc_start: 0.8517 (mtp) cc_final: 0.8171 (mtp) REVERT: i 269 GLU cc_start: 0.8471 (tp30) cc_final: 0.8143 (tp30) REVERT: j 44 MET cc_start: 0.8367 (OUTLIER) cc_final: 0.7413 (tmt) REVERT: k 3 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8706 (mm) REVERT: l 1 MET cc_start: 0.7007 (tmt) cc_final: 0.6438 (tmt) REVERT: l 314 MET cc_start: 0.9476 (OUTLIER) cc_final: 0.9192 (mmt) REVERT: l 496 MET cc_start: 0.7946 (OUTLIER) cc_final: 0.7684 (mpm) REVERT: l 503 GLU cc_start: 0.7609 (tp30) cc_final: 0.7289 (tp30) REVERT: m 1 MET cc_start: 0.2721 (mpt) cc_final: 0.2135 (tmm) REVERT: m 33 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.9058 (tp) REVERT: m 87 LYS cc_start: 0.7651 (OUTLIER) cc_final: 0.7317 (mttp) REVERT: m 135 PHE cc_start: 0.8852 (OUTLIER) cc_final: 0.8314 (m-80) REVERT: m 139 GLU cc_start: 0.8408 (OUTLIER) cc_final: 0.8055 (tt0) REVERT: o 5 LYS cc_start: 0.8496 (OUTLIER) cc_final: 0.8267 (tttp) REVERT: p 4 SER cc_start: 0.9005 (m) cc_final: 0.8633 (m) REVERT: p 48 PHE cc_start: 0.8252 (OUTLIER) cc_final: 0.7439 (t80) REVERT: p 106 ASP cc_start: 0.8540 (m-30) cc_final: 0.8223 (m-30) REVERT: r 114 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.7987 (mm-30) REVERT: r 144 ASN cc_start: 0.9064 (OUTLIER) cc_final: 0.8771 (t0) REVERT: r 396 MET cc_start: 0.9258 (OUTLIER) cc_final: 0.7330 (mmt) REVERT: s 99 ASN cc_start: 0.9174 (OUTLIER) cc_final: 0.8709 (t0) REVERT: u 132 LYS cc_start: 0.8574 (ttpp) cc_final: 0.8066 (ttpt) REVERT: v 37 ARG cc_start: 0.7656 (OUTLIER) cc_final: 0.6492 (ttp-170) REVERT: v 45 GLU cc_start: 0.8731 (mt-10) cc_final: 0.8494 (mt-10) REVERT: w 303 GLU cc_start: 0.8394 (tp30) cc_final: 0.7867 (tp30) outliers start: 169 outliers final: 108 residues processed: 1165 average time/residue: 1.6656 time to fit residues: 2481.2628 Evaluate side-chains 1179 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 1037 time to evaluate : 5.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 271 SER Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 335 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 171 GLU Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain E residue 89 GLU Chi-restraints excluded: chain F residue 26 ARG Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 105 MET Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain I residue 27 ARG Chi-restraints excluded: chain I residue 102 LYS Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 97 MET Chi-restraints excluded: chain M residue 329 MET Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 509 ASP Chi-restraints excluded: chain M residue 558 GLN Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 50 ASP Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 44 LYS Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 74 SER Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain V residue 92 ILE Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain W residue 98 MET Chi-restraints excluded: chain Y residue 53 SER Chi-restraints excluded: chain Z residue 85 GLU Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 153 GLU Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain c residue 68 ASP Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 81 ILE Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 70 GLN Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 147 GLN Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 304 MET Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 3 LEU Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 87 THR Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 314 MET Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 480 THR Chi-restraints excluded: chain l residue 488 MET Chi-restraints excluded: chain l residue 496 MET Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 87 LYS Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain n residue 43 LEU Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 113 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 57 MET Chi-restraints excluded: chain p residue 114 MET Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 8 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 205 VAL Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 396 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 99 ASN Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 139 GLU Chi-restraints excluded: chain v residue 37 ARG Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 90 CYS Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 259 SER 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: 3.9990 chunk 466 optimal weight: 6.9990 chunk 362 optimal weight: 2.9990 chunk 531 optimal weight: 0.9980 chunk 801 optimal weight: 3.9990 chunk 738 optimal weight: 2.9990 chunk 638 optimal weight: 0.9990 chunk 66 optimal weight: 1.9990 chunk 493 optimal weight: 2.9990 chunk 391 optimal weight: 4.9990 overall best weight: 1.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 59 GLN F 80 ASN H 71 GLN J 278 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 304 GLN ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 12 GLN N 52 ASN N 116 ASN V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 127 ASN d 54 GLN i 322 GLN m 46 ASN r 304 GLN v 54 GLN ** w 202 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8745 moved from start: 0.1128 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 69882 Z= 0.225 Angle : 0.564 14.824 94473 Z= 0.284 Chirality : 0.042 0.318 10190 Planarity : 0.005 0.075 11776 Dihedral : 12.532 174.472 10831 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.62 % Favored : 96.32 % Rotamer: Outliers : 2.38 % Allowed : 19.58 % Favored : 78.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.08 (0.09), residues: 8173 helix: 1.72 (0.08), residues: 4270 sheet: 0.36 (0.25), residues: 431 loop : -0.47 (0.11), residues: 3472 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP u 86 HIS 0.008 0.001 HIS l 109 PHE 0.033 0.001 PHE i 292 TYR 0.022 0.001 TYR o 77 ARG 0.017 0.000 ARG N 131 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1218 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 1048 time to evaluate : 5.915 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. REVERT: B 65 GLU cc_start: 0.8962 (pm20) cc_final: 0.8499 (pm20) REVERT: E 23 ARG cc_start: 0.8001 (mmm160) cc_final: 0.7719 (mmm160) REVERT: E 117 ASP cc_start: 0.8947 (p0) cc_final: 0.8652 (p0) REVERT: F 26 ARG cc_start: 0.8101 (OUTLIER) cc_final: 0.7875 (mpp80) REVERT: G 105 MET cc_start: 0.7378 (OUTLIER) cc_final: 0.6675 (mmp) REVERT: G 120 MET cc_start: 0.8591 (mtm) cc_final: 0.8297 (mtm) REVERT: H 41 ASN cc_start: 0.8230 (p0) cc_final: 0.8006 (p0) REVERT: H 70 GLU cc_start: 0.7942 (OUTLIER) cc_final: 0.7559 (mm-30) REVERT: H 94 MET cc_start: 0.8856 (mmm) cc_final: 0.8618 (mtp) REVERT: I 27 ARG cc_start: 0.8814 (OUTLIER) cc_final: 0.7396 (ptt90) REVERT: I 102 LYS cc_start: 0.8058 (OUTLIER) cc_final: 0.7576 (tppp) REVERT: K 94 SER cc_start: 0.8699 (p) cc_final: 0.8481 (t) REVERT: M 329 MET cc_start: 0.8030 (OUTLIER) cc_final: 0.7665 (tpt) REVERT: M 347 ASP cc_start: 0.8671 (OUTLIER) cc_final: 0.8153 (p0) REVERT: M 558 GLN cc_start: 0.8416 (OUTLIER) cc_final: 0.7653 (mm-40) REVERT: M 598 ASN cc_start: 0.8101 (m-40) cc_final: 0.7899 (m-40) REVERT: N 8 ARG cc_start: 0.6231 (mmm160) cc_final: 0.5681 (mmm-85) REVERT: O 130 TYR cc_start: 0.8699 (m-80) cc_final: 0.8463 (m-80) REVERT: O 150 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7248 (pp20) REVERT: S 59 ARG cc_start: 0.8502 (OUTLIER) cc_final: 0.8013 (mtp180) REVERT: T 64 GLU cc_start: 0.8108 (mm-30) cc_final: 0.7877 (mm-30) REVERT: V 44 LYS cc_start: 0.8572 (OUTLIER) cc_final: 0.7450 (mptt) REVERT: V 115 CYS cc_start: 0.8238 (OUTLIER) cc_final: 0.7845 (t) REVERT: W 5 LYS cc_start: 0.7691 (OUTLIER) cc_final: 0.7054 (mtpm) REVERT: a 153 GLU cc_start: 0.8586 (OUTLIER) cc_final: 0.8363 (tt0) REVERT: b 21 ARG cc_start: 0.7881 (ttp80) cc_final: 0.7320 (ttt180) REVERT: b 119 LEU cc_start: 0.8043 (OUTLIER) cc_final: 0.7819 (mt) REVERT: d 172 GLU cc_start: 0.6695 (OUTLIER) cc_final: 0.6038 (tt0) REVERT: e 81 ILE cc_start: 0.8960 (OUTLIER) cc_final: 0.8732 (mp) REVERT: g 101 GLU cc_start: 0.8207 (OUTLIER) cc_final: 0.7323 (mp0) REVERT: h 70 GLN cc_start: 0.8733 (OUTLIER) cc_final: 0.7968 (mt0) REVERT: h 102 GLU cc_start: 0.7211 (pt0) cc_final: 0.6858 (pt0) REVERT: i 190 MET cc_start: 0.8459 (mtp) cc_final: 0.8195 (mtp) REVERT: i 269 GLU cc_start: 0.8472 (tp30) cc_final: 0.8186 (tp30) REVERT: j 44 MET cc_start: 0.8371 (OUTLIER) cc_final: 0.7379 (tmt) REVERT: k 3 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8720 (mm) REVERT: l 1 MET cc_start: 0.7046 (tmt) cc_final: 0.6173 (tmt) REVERT: l 314 MET cc_start: 0.9488 (OUTLIER) cc_final: 0.9191 (mmt) REVERT: l 496 MET cc_start: 0.7959 (OUTLIER) cc_final: 0.7019 (mpm) REVERT: l 503 GLU cc_start: 0.7615 (tp30) cc_final: 0.7297 (tp30) REVERT: m 1 MET cc_start: 0.2747 (mpt) cc_final: 0.2169 (tmm) REVERT: m 33 LEU cc_start: 0.9341 (OUTLIER) cc_final: 0.9086 (tp) REVERT: m 87 LYS cc_start: 0.7661 (OUTLIER) cc_final: 0.7328 (mttp) REVERT: m 135 PHE cc_start: 0.8867 (OUTLIER) cc_final: 0.8334 (m-80) REVERT: m 139 GLU cc_start: 0.8408 (OUTLIER) cc_final: 0.8058 (tt0) REVERT: n 30 ARG cc_start: 0.8362 (mmm160) cc_final: 0.8066 (mmm160) REVERT: o 5 LYS cc_start: 0.8494 (OUTLIER) cc_final: 0.8269 (tttp) REVERT: p 4 SER cc_start: 0.9006 (m) cc_final: 0.8624 (m) REVERT: p 48 PHE cc_start: 0.8252 (OUTLIER) cc_final: 0.7299 (t80) REVERT: p 106 ASP cc_start: 0.8611 (m-30) cc_final: 0.8299 (m-30) REVERT: r 114 GLU cc_start: 0.8401 (OUTLIER) cc_final: 0.7991 (mm-30) REVERT: r 144 ASN cc_start: 0.9081 (OUTLIER) cc_final: 0.8790 (t0) REVERT: r 243 MET cc_start: 0.9439 (OUTLIER) cc_final: 0.9237 (ttp) REVERT: r 396 MET cc_start: 0.9273 (OUTLIER) cc_final: 0.7343 (mmt) REVERT: s 99 ASN cc_start: 0.9170 (OUTLIER) cc_final: 0.8696 (t0) REVERT: u 132 LYS cc_start: 0.8589 (ttpp) cc_final: 0.8067 (ttpt) REVERT: v 37 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.6572 (ttp-170) REVERT: v 45 GLU cc_start: 0.8779 (mt-10) cc_final: 0.8562 (mt-10) REVERT: w 303 GLU cc_start: 0.8398 (tp30) cc_final: 0.7878 (tp30) outliers start: 170 outliers final: 119 residues processed: 1152 average time/residue: 1.6607 time to fit residues: 2449.2178 Evaluate side-chains 1191 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 154 poor density : 1037 time to evaluate : 5.847 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 271 SER Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 335 VAL Chi-restraints excluded: chain A residue 343 VAL Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 142 TYR Chi-restraints excluded: chain C residue 171 GLU Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain F residue 26 ARG Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 48 ASN Chi-restraints excluded: chain F residue 85 ASP Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 105 MET Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain I residue 27 ARG Chi-restraints excluded: chain I residue 102 LYS Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain J residue 231 LEU Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 97 MET Chi-restraints excluded: chain M residue 329 MET Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 509 ASP Chi-restraints excluded: chain M residue 555 ILE Chi-restraints excluded: chain M residue 558 GLN Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain N residue 4 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 150 GLU Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain Q residue 261 MET Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 44 LYS Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 74 SER Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain Y residue 53 SER Chi-restraints excluded: chain Z residue 85 GLU Chi-restraints excluded: chain a residue 56 ILE Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 153 GLU Chi-restraints excluded: chain b residue 12 LEU Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain c residue 68 ASP Chi-restraints excluded: chain c residue 113 ILE Chi-restraints excluded: chain c residue 152 SER Chi-restraints excluded: chain d residue 30 VAL Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 172 GLU Chi-restraints excluded: chain e residue 55 LEU Chi-restraints excluded: chain e residue 81 ILE Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain g residue 101 GLU Chi-restraints excluded: chain h residue 70 GLN Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 147 GLN Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 304 MET Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 3 LEU Chi-restraints excluded: chain k residue 4 VAL Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 87 THR Chi-restraints excluded: chain l residue 61 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 314 MET Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 480 THR Chi-restraints excluded: chain l residue 496 MET Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 87 LYS Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain n residue 43 LEU Chi-restraints excluded: chain n residue 46 LYS Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 113 GLU Chi-restraints excluded: chain p residue 48 PHE Chi-restraints excluded: chain p residue 57 MET Chi-restraints excluded: chain p residue 114 MET Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 8 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 205 VAL Chi-restraints excluded: chain r residue 243 MET Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 396 MET Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 99 ASN Chi-restraints excluded: chain s residue 100 LEU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 139 GLU Chi-restraints excluded: chain v residue 37 ARG Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 90 CYS Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 62 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 259 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 507 optimal weight: 2.9990 chunk 680 optimal weight: 0.5980 chunk 195 optimal weight: 1.9990 chunk 588 optimal weight: 3.9990 chunk 94 optimal weight: 0.9980 chunk 177 optimal weight: 7.9990 chunk 639 optimal weight: 6.9990 chunk 267 optimal weight: 10.0000 chunk 656 optimal weight: 10.0000 chunk 80 optimal weight: 4.9990 chunk 117 optimal weight: 0.7980 overall best weight: 1.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 456 GLN B 59 GLN F 80 ASN ** H 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 278 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 304 GLN ** M 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 12 GLN N 52 ASN N 116 ASN V 134 GLN ** W 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 127 ASN d 54 GLN i 322 GLN l 534 HIS m 46 ASN r 255 ASN r 304 GLN v 54 GLN ** w 202 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3366 r_free = 0.3366 target = 0.118929 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3034 r_free = 0.3034 target = 0.095150 restraints weight = 88853.928| |-----------------------------------------------------------------------------| r_work (start): 0.3023 rms_B_bonded: 1.35 r_work: 0.2916 rms_B_bonded: 1.77 restraints_weight: 0.5000 r_work: 0.2817 rms_B_bonded: 2.95 restraints_weight: 0.2500 r_work (final): 0.2817 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2781 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2781 r_free = 0.2781 target_work(ls_wunit_k1) = 0.079 | | occupancies: max = 1.00 min = 0.61 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2781 r_free = 0.2781 target_work(ls_wunit_k1) = 0.079 | | occupancies: max = 1.00 min = 0.70 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2781 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8695 moved from start: 0.1150 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 69882 Z= 0.187 Angle : 0.541 16.263 94473 Z= 0.271 Chirality : 0.041 0.335 10190 Planarity : 0.004 0.069 11776 Dihedral : 12.302 175.296 10831 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 6.09 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.60 % Favored : 96.34 % Rotamer: Outliers : 2.25 % Allowed : 19.72 % Favored : 78.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.15 (0.09), residues: 8173 helix: 1.78 (0.08), residues: 4272 sheet: 0.38 (0.25), residues: 433 loop : -0.44 (0.11), residues: 3468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP w 353 HIS 0.008 0.001 HIS l 109 PHE 0.033 0.001 PHE i 292 TYR 0.022 0.001 TYR l 587 ARG 0.017 0.000 ARG N 131 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 32517.98 seconds wall clock time: 561 minutes 43.52 seconds (33703.52 seconds total)