Starting phenix.real_space_refine on Tue Mar 19 03:26:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qx9_4665/03_2024/6qx9_4665_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qx9_4665/03_2024/6qx9_4665.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qx9_4665/03_2024/6qx9_4665_neut_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.28 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qx9_4665/03_2024/6qx9_4665_neut_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qx9_4665/03_2024/6qx9_4665_neut_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qx9_4665/03_2024/6qx9_4665.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qx9_4665/03_2024/6qx9_4665.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qx9_4665/03_2024/6qx9_4665_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qx9_4665/03_2024/6qx9_4665_neut_updated.pdb" } resolution = 3.28 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= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 6 6.06 5 P 573 5.49 5 Mg 1 5.21 5 S 687 5.16 5 C 85176 2.51 5 N 23985 2.21 5 O 27066 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "5O ARG 52": "NH1" <-> "NH2" Residue "5O GLU 114": "OE1" <-> "OE2" Residue "5O GLU 142": "OE1" <-> "OE2" Residue "5O ARG 162": "NH1" <-> "NH2" Residue "5O GLU 246": "OE1" <-> "OE2" Residue "5O GLU 285": "OE1" <-> "OE2" Residue "5O GLU 355": "OE1" <-> "OE2" Residue "B4 ASP 12": "OD1" <-> "OD2" Residue "B4 GLU 22": "OE1" <-> "OE2" Residue "B4 PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 ARG 48": "NH1" <-> "NH2" Residue "B4 ARG 85": "NH1" <-> "NH2" Residue "13 ARG 51": "NH1" <-> "NH2" Residue "13 TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B GLU 201": "OE1" <-> "OE2" Residue "4B ARG 207": "NH1" <-> "NH2" Residue "4B ASP 231": "OD1" <-> "OD2" Residue "4B ARG 232": "NH1" <-> "NH2" Residue "4B TYR 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B ARG 270": "NH1" <-> "NH2" Residue "4B ASP 293": "OD1" <-> "OD2" Residue "4B ARG 325": "NH1" <-> "NH2" Residue "4B ARG 328": "NH1" <-> "NH2" Residue "4B PHE 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B ARG 345": "NH1" <-> "NH2" Residue "4B ARG 348": "NH1" <-> "NH2" Residue "4B ASP 351": "OD1" <-> "OD2" Residue "4B GLU 353": "OE1" <-> "OE2" Residue "4B PHE 373": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B ASP 376": "OD1" <-> "OD2" Residue "4B PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B ARG 390": "NH1" <-> "NH2" Residue "4B ARG 395": "NH1" <-> "NH2" Residue "4B ARG 398": "NH1" <-> "NH2" Residue "4B ARG 437": "NH1" <-> "NH2" Residue "4B ARG 439": "NH1" <-> "NH2" Residue "4B ARG 440": "NH1" <-> "NH2" Residue "4B GLU 458": "OE1" <-> "OE2" Residue "4B PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4B GLU 492": "OE1" <-> "OE2" Residue "4B PHE 516": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5e TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5e GLU 44": "OE1" <-> "OE2" Residue "5e GLU 52": "OE1" <-> "OE2" Residue "5e ASP 59": "OD1" <-> "OD2" Residue "5e GLU 63": "OE1" <-> "OE2" Residue "5e ARG 76": "NH1" <-> "NH2" Residue "1K GLU 26": "OE1" <-> "OE2" Residue "1K GLU 65": "OE1" <-> "OE2" Residue "1K GLU 83": "OE1" <-> "OE2" Residue "4C PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C GLU 126": "OE1" <-> "OE2" Residue "4C ASP 147": "OD1" <-> "OD2" Residue "4C ARG 186": "NH1" <-> "NH2" Residue "4C TYR 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C PHE 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C ASP 306": "OD1" <-> "OD2" Residue "4C PHE 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4C ASP 322": "OD1" <-> "OD2" Residue "4C ARG 351": "NH1" <-> "NH2" Residue "4C ARG 357": "NH1" <-> "NH2" Residue "4C ARG 360": "NH1" <-> "NH2" Residue "4C ARG 365": "NH1" <-> "NH2" Residue "4C ASP 386": "OD1" <-> "OD2" Residue "4C GLU 390": "OE1" <-> "OE2" Residue "41 GLU 56": "OE1" <-> "OE2" Residue "41 ARG 61": "NH1" <-> "NH2" Residue "R ASP 379": "OD1" <-> "OD2" Residue "R ARG 382": "NH1" <-> "NH2" Residue "R ASP 387": "OD1" <-> "OD2" Residue "R ARG 399": "NH1" <-> "NH2" Residue "R ARG 437": "NH1" <-> "NH2" Residue "R TYR 446": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 455": "NH1" <-> "NH2" Residue "R ARG 468": "NH1" <-> "NH2" Residue "1f GLU 28": "OE1" <-> "OE2" Residue "1f ARG 73": "NH1" <-> "NH2" Residue "4e ASP 59": "OD1" <-> "OD2" Residue "4e ARG 76": "NH1" <-> "NH2" Residue "66 ARG 18": "NH1" <-> "NH2" Residue "66 ARG 31": "NH1" <-> "NH2" Residue "66 TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "66 TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "66 TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "66 PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 102": "OE1" <-> "OE2" Residue "X ASP 121": "OD1" <-> "OD2" Residue "X TYR 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 135": "NH1" <-> "NH2" Residue "X ARG 138": "NH1" <-> "NH2" Residue "X TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 143": "NH1" <-> "NH2" Residue "X ARG 149": "NH1" <-> "NH2" Residue "22 GLU 21": "OE1" <-> "OE2" Residue "22 GLU 22": "OE1" <-> "OE2" Residue "22 ARG 61": "NH1" <-> "NH2" Residue "22 GLU 68": "OE1" <-> "OE2" Residue "22 PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "22 ARG 102": "NH1" <-> "NH2" Residue "67 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "67 ARG 31": "NH1" <-> "NH2" Residue "67 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "67 ARG 56": "NH1" <-> "NH2" Residue "67 TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "62 TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "62 TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2B TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2B GLU 21": "OE1" <-> "OE2" Residue "2B GLU 22": "OE1" <-> "OE2" Residue "2B PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2B ASP 39": "OD1" <-> "OD2" Residue "2B ASP 87": "OD1" <-> "OD2" Residue "53 GLU 21": "OE1" <-> "OE2" Residue "53 TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "53 TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 ASP 43": "OD1" <-> "OD2" Residue "A2 ARG 85": "NH1" <-> "NH2" Residue "A2 ARG 148": "NH1" <-> "NH2" Residue "A2 ARG 158": "NH1" <-> "NH2" Residue "A2 ARG 164": "NH1" <-> "NH2" Residue "A2 ARG 165": "NH1" <-> "NH2" Residue "A2 ARG 186": "NH1" <-> "NH2" Residue "A2 ASP 189": "OD1" <-> "OD2" Residue "A2 ARG 201": "NH1" <-> "NH2" Residue "B2 PHE 460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 ASP 473": "OD1" <-> "OD2" Residue "B2 ASP 484": "OD1" <-> "OD2" Residue "B2 ARG 515": "NH1" <-> "NH2" Residue "B2 GLU 518": "OE1" <-> "OE2" Residue "B2 GLU 538": "OE1" <-> "OE2" Residue "B2 GLU 542": "OE1" <-> "OE2" Residue "B2 ARG 554": "NH1" <-> "NH2" Residue "B2 GLU 555": "OE1" <-> "OE2" Residue "B2 PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 ASP 589": "OD1" <-> "OD2" Residue "B2 TYR 592": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 ASP 608": "OD1" <-> "OD2" Residue "B2 ARG 638": "NH1" <-> "NH2" Residue "B2 GLU 659": "OE1" <-> "OE2" Residue "2f TYR 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2f ARG 73": "NH1" <-> "NH2" Residue "5C GLU 106": "OE1" <-> "OE2" Residue "5C TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 147": "OD1" <-> "OD2" Residue "5C ASP 162": "OD1" <-> "OD2" Residue "5C TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 192": "OD1" <-> "OD2" Residue "5C PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C GLU 240": "OE1" <-> "OE2" Residue "5C PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 372": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 427": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C GLU 450": "OE1" <-> "OE2" Residue "5C ASP 458": "OD1" <-> "OD2" Residue "5C ASP 467": "OD1" <-> "OD2" Residue "5C ASP 471": "OD1" <-> "OD2" Residue "5C ASP 486": "OD1" <-> "OD2" Residue "5C PHE 493": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C TYR 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 518": "OD1" <-> "OD2" Residue "5C TYR 537": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C GLU 540": "OE1" <-> "OE2" Residue "5C GLU 553": "OE1" <-> "OE2" Residue "5C ARG 569": "NH1" <-> "NH2" Residue "5C GLU 622": "OE1" <-> "OE2" Residue "5C TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 675": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C GLU 716": "OE1" <-> "OE2" Residue "5C PHE 717": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ARG 730": "NH1" <-> "NH2" Residue "5C GLU 753": "OE1" <-> "OE2" Residue "5C PHE 789": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 793": "OD1" <-> "OD2" Residue "5C GLU 799": "OE1" <-> "OE2" Residue "5C ARG 814": "NH1" <-> "NH2" Residue "5C TYR 817": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C PHE 820": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 841": "OD1" <-> "OD2" Residue "5C TYR 847": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5C ASP 860": "OD1" <-> "OD2" Residue "5C ARG 940": "NH1" <-> "NH2" Residue "5C ASP 946": "OD1" <-> "OD2" Residue "5X GLU 168": "OE1" <-> "OE2" Residue "5X GLU 172": "OE1" <-> "OE2" Residue "5X ARG 177": "NH1" <-> "NH2" Residue "5X GLU 191": "OE1" <-> "OE2" Residue "5X ARG 195": "NH1" <-> "NH2" Residue "5X PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X GLU 246": "OE1" <-> "OE2" Residue "5X PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X PHE 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X GLU 275": "OE1" <-> "OE2" Residue "5X ASP 277": "OD1" <-> "OD2" Residue "5X ASP 281": "OD1" <-> "OD2" Residue "5X TYR 290": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X GLU 334": "OE1" <-> "OE2" Residue "5X GLU 337": "OE1" <-> "OE2" Residue "5X ARG 339": "NH1" <-> "NH2" Residue "5X GLU 347": "OE1" <-> "OE2" Residue "5X ASP 354": "OD1" <-> "OD2" Residue "5X PHE 373": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X TYR 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X TYR 411": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X ARG 461": "NH1" <-> "NH2" Residue "5X TYR 470": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X GLU 479": "OE1" <-> "OE2" Residue "5X GLU 485": "OE1" <-> "OE2" Residue "5X GLU 486": "OE1" <-> "OE2" Residue "5X ARG 498": "NH1" <-> "NH2" Residue "5X GLU 509": "OE1" <-> "OE2" Residue "5X ASP 510": "OD1" <-> "OD2" Residue "5X ASP 556": "OD1" <-> "OD2" Residue "5X GLU 560": "OE1" <-> "OE2" Residue "5X GLU 568": "OE1" <-> "OE2" Residue "5X GLU 583": "OE1" <-> "OE2" Residue "5X GLU 586": "OE1" <-> "OE2" Residue "5X PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X GLU 593": "OE1" <-> "OE2" Residue "5X TYR 599": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X TYR 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X GLU 637": "OE1" <-> "OE2" Residue "5X GLU 640": "OE1" <-> "OE2" Residue "5X GLU 650": "OE1" <-> "OE2" Residue "5X GLU 660": "OE1" <-> "OE2" Residue "5X PHE 670": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X ASP 678": "OD1" <-> "OD2" Residue "5X TYR 689": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X ARG 703": "NH1" <-> "NH2" Residue "5X ASP 722": "OD1" <-> "OD2" Residue "5X ASP 729": "OD1" <-> "OD2" Residue "5X GLU 746": "OE1" <-> "OE2" Residue "5X ARG 751": "NH1" <-> "NH2" Residue "5X ARG 754": "NH1" <-> "NH2" Residue "5X ASP 772": "OD1" <-> "OD2" Residue "5X TYR 777": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5X GLU 778": "OE1" <-> "OE2" Residue "11 GLU 18": "OE1" <-> "OE2" Residue "11 ARG 61": "NH1" <-> "NH2" Residue "11 ARG 66": "NH1" <-> "NH2" Residue "42 GLU 23": "OE1" <-> "OE2" Residue "42 PHE 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "42 ARG 61": "NH1" <-> "NH2" Residue "42 GLU 68": "OE1" <-> "OE2" Residue "42 ARG 102": "NH1" <-> "NH2" Residue "42 ASP 104": "OD1" <-> "OD2" Residue "1b GLU 63": "OE1" <-> "OE2" Residue "B5 TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1A PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1A GLU 61": "OE1" <-> "OE2" Residue "S PHE 553": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 565": "OE1" <-> "OE2" Residue "S TYR 569": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 636": "NH1" <-> "NH2" Residue "S ASP 707": "OD1" <-> "OD2" Residue "S ASP 751": "OD1" <-> "OD2" Residue "S GLU 753": "OE1" <-> "OE2" Residue "5f TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5f ARG 73": "NH1" <-> "NH2" Residue "5J ARG 23": "NH1" <-> "NH2" Residue "5J PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5J ASP 72": "OD1" <-> "OD2" Residue "5J TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5J ASP 97": "OD1" <-> "OD2" Residue "5J ASP 102": "OD1" <-> "OD2" Residue "5J GLU 114": "OE1" <-> "OE2" Residue "5J ARG 116": "NH1" <-> "NH2" Residue "5J GLU 118": "OE1" <-> "OE2" Residue "5J ARG 123": "NH1" <-> "NH2" Residue "5J ARG 132": "NH1" <-> "NH2" Residue "5J PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5J ASP 144": "OD1" <-> "OD2" Residue "5J GLU 156": "OE1" <-> "OE2" Residue "5J ASP 239": "OD1" <-> "OD2" Residue "5J GLU 348": "OE1" <-> "OE2" Residue "5J ARG 367": "NH1" <-> "NH2" Residue "5J ARG 374": "NH1" <-> "NH2" Residue "5J ARG 378": "NH1" <-> "NH2" Residue "5J ARG 391": "NH1" <-> "NH2" Residue "5J GLU 398": "OE1" <-> "OE2" Residue "5J ARG 405": "NH1" <-> "NH2" Residue "5J ARG 420": "NH1" <-> "NH2" Residue "5J ASP 463": "OD1" <-> "OD2" Residue "5J GLU 474": "OE1" <-> "OE2" Residue "5J GLU 484": "OE1" <-> "OE2" Residue "5J PHE 570": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5J ARG 628": "NH1" <-> "NH2" Residue "5J ASP 656": "OD1" <-> "OD2" Residue "5J ARG 660": "NH1" <-> "NH2" Residue "5J ARG 662": "NH1" <-> "NH2" Residue "5J ARG 669": "NH1" <-> "NH2" Residue "5J ARG 676": "NH1" <-> "NH2" Residue "5J ARG 703": "NH1" <-> "NH2" Residue "5J ARG 729": "NH1" <-> "NH2" Residue "5J GLU 754": "OE1" <-> "OE2" Residue "5J ARG 770": "NH1" <-> "NH2" Residue "5J GLU 782": "OE1" <-> "OE2" Residue "5J GLU 806": "OE1" <-> "OE2" Residue "5J GLU 838": "OE1" <-> "OE2" Residue "5J ASP 840": "OD1" <-> "OD2" Residue "5J ARG 855": "NH1" <-> "NH2" Residue "5J ASP 873": "OD1" <-> "OD2" Residue "5J TYR 882": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5J GLU 885": "OE1" <-> "OE2" Residue "5J GLU 896": "OE1" <-> "OE2" Residue "5J ARG 907": "NH1" <-> "NH2" Residue "5J GLU 910": "OE1" <-> "OE2" Residue "51 GLU 56": "OE1" <-> "OE2" Residue "51 ARG 61": "NH1" <-> "NH2" Residue "4D ASP 24": "OD1" <-> "OD2" Residue "4D PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D ASP 75": "OD1" <-> "OD2" Residue "4D TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4D PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "63 ARG 22": "NH1" <-> "NH2" Residue "63 ARG 40": "NH1" <-> "NH2" Residue "63 ARG 42": "NH1" <-> "NH2" Residue "63 TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "63 ASP 67": "OD1" <-> "OD2" Residue "63 TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "63 TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2b PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2b GLU 62": "OE1" <-> "OE2" Residue "2b GLU 63": "OE1" <-> "OE2" Residue "2b GLU 83": "OE1" <-> "OE2" Residue "4f TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4f ARG 73": "NH1" <-> "NH2" Residue "B3 PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ARG 151": "NH1" <-> "NH2" Residue "B3 TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ASP 263": "OD1" <-> "OD2" Residue "B3 ARG 274": "NH1" <-> "NH2" Residue "B3 GLU 282": "OE1" <-> "OE2" Residue "B3 ARG 326": "NH1" <-> "NH2" Residue "B3 TYR 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 GLU 381": "OE1" <-> "OE2" Residue "B3 PHE 386": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ARG 429": "NH1" <-> "NH2" Residue "B3 GLU 451": "OE1" <-> "OE2" Residue "B3 ARG 464": "NH1" <-> "NH2" Residue "B3 GLU 469": "OE1" <-> "OE2" Residue "B3 GLU 489": "OE1" <-> "OE2" Residue "B3 PHE 499": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ASP 513": "OD1" <-> "OD2" Residue "B3 ARG 528": "NH1" <-> "NH2" Residue "B3 ASP 530": "OD1" <-> "OD2" Residue "B3 TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 PHE 566": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ARG 690": "NH1" <-> "NH2" Residue "B3 GLU 710": "OE1" <-> "OE2" Residue "B3 ARG 718": "NH1" <-> "NH2" Residue "B3 GLU 737": "OE1" <-> "OE2" Residue "B3 PHE 741": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ARG 815": "NH1" <-> "NH2" Residue "B3 PHE 852": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ASP 878": "OD1" <-> "OD2" Residue "B3 PHE 889": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ARG 895": "NH1" <-> "NH2" Residue "B3 TYR 928": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 TYR 970": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ARG 1013": "NH1" <-> "NH2" Residue "B3 ASP 1067": "OD1" <-> "OD2" Residue "B3 GLU 1068": "OE1" <-> "OE2" Residue "B3 ARG 1079": "NH1" <-> "NH2" Residue "B3 TYR 1119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 GLU 1151": "OE1" <-> "OE2" Residue "B3 TYR 1166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1g ARG 32": "NH1" <-> "NH2" Residue "23 TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "23 ASP 37": "OD1" <-> "OD2" Residue "23 TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "23 PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "23 ASP 75": "OD1" <-> "OD2" Residue "5b ASP 23": "OD1" <-> "OD2" Residue "5b PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5b GLU 62": "OE1" <-> "OE2" Residue "68 ARG 11": "NH1" <-> "NH2" Residue "68 ARG 21": "NH1" <-> "NH2" Residue "68 PHE 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "68 ARG 44": "NH1" <-> "NH2" Residue "68 PHE 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "68 TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "68 ARG 87": "NH1" <-> "NH2" Residue "43 TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "43 GLU 59": "OE1" <-> "OE2" Residue "43 ASP 75": "OD1" <-> "OD2" Residue "1e GLU 44": "OE1" <-> "OE2" Residue "1e ARG 76": "NH1" <-> "NH2" Residue "5A GLU 32": "OE1" <-> "OE2" Residue "5A GLU 47": "OE1" <-> "OE2" Residue "5A GLU 59": "OE1" <-> "OE2" Residue "5A ARG 86": "NH1" <-> "NH2" Residue "5A ARG 114": "NH1" <-> "NH2" Residue "5A TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 158": "NH1" <-> "NH2" Residue "5A PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 163": "NH1" <-> "NH2" Residue "5A ARG 165": "NH1" <-> "NH2" Residue "5A ASP 170": "OD1" <-> "OD2" Residue "5A ASP 171": "OD1" <-> "OD2" Residue "5A TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 189": "OE1" <-> "OE2" Residue "5A GLU 194": "OE1" <-> "OE2" Residue "5A ASP 205": "OD1" <-> "OD2" Residue "5A ASP 209": "OD1" <-> "OD2" Residue "5A ASP 215": "OD1" <-> "OD2" Residue "5A ARG 217": "NH1" <-> "NH2" Residue "5A ARG 227": "NH1" <-> "NH2" Residue "5A ASP 290": "OD1" <-> "OD2" Residue "5A PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 305": "NH1" <-> "NH2" Residue "5A TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 362": "NH1" <-> "NH2" Residue "5A GLU 376": "OE1" <-> "OE2" Residue "5A GLU 382": "OE1" <-> "OE2" Residue "5A GLU 385": "OE1" <-> "OE2" Residue "5A TYR 394": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 419": "NH1" <-> "NH2" Residue "5A PHE 473": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 474": "NH1" <-> "NH2" Residue "5A PHE 482": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 515": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 520": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 522": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 539": "NH1" <-> "NH2" Residue "5A PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 548": "NH1" <-> "NH2" Residue "5A ARG 552": "NH1" <-> "NH2" Residue "5A ASP 559": "OD1" <-> "OD2" Residue "5A ASP 570": "OD1" <-> "OD2" Residue "5A PHE 572": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 614": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 629": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 681": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 686": "NH1" <-> "NH2" Residue "5A GLU 699": "OE1" <-> "OE2" Residue "5A GLU 715": "OE1" <-> "OE2" Residue "5A ARG 762": "NH1" <-> "NH2" Residue "5A TYR 794": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 827": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 835": "OD1" <-> "OD2" Residue "5A ARG 845": "NH1" <-> "NH2" Residue "5A ASP 872": "OD1" <-> "OD2" Residue "5A GLU 876": "OE1" <-> "OE2" Residue "5A ARG 883": "NH1" <-> "NH2" Residue "5A PHE 891": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 931": "OD1" <-> "OD2" Residue "5A ASP 944": "OD1" <-> "OD2" Residue "5A GLU 970": "OE1" <-> "OE2" Residue "5A ASP 989": "OD1" <-> "OD2" Residue "5A ARG 995": "NH1" <-> "NH2" Residue "5A PHE 1074": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 1076": "OD1" <-> "OD2" Residue "5A GLU 1080": "OE1" <-> "OE2" Residue "5A TYR 1128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 1136": "NH1" <-> "NH2" Residue "5A PHE 1154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 1163": "NH1" <-> "NH2" Residue "5A TYR 1178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 1204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 1205": "OE1" <-> "OE2" Residue "5A PHE 1207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 1311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 1321": "OE1" <-> "OE2" Residue "5A TYR 1369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 1370": "NH1" <-> "NH2" Residue "5A TYR 1371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 1401": "NH1" <-> "NH2" Residue "5A GLU 1409": "OE1" <-> "OE2" Residue "5A ARG 1414": "NH1" <-> "NH2" Residue "5A PHE 1423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ARG 1471": "NH1" <-> "NH2" Residue "5A GLU 1486": "OE1" <-> "OE2" Residue "5A PHE 1502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 1504": "OE1" <-> "OE2" Residue "5A ARG 1533": "NH1" <-> "NH2" Residue "5A PHE 1577": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 1632": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 1635": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 1650": "OD1" <-> "OD2" Residue "5A ASP 1672": "OD1" <-> "OD2" Residue "5A ASP 1686": "OD1" <-> "OD2" Residue "5A TYR 1709": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A PHE 1719": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 1754": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 1762": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 1782": "OD1" <-> "OD2" Residue "5A GLU 1856": "OE1" <-> "OE2" Residue "5A ARG 1865": "NH1" <-> "NH2" Residue "5A ASP 1878": "OD1" <-> "OD2" Residue "5A PHE 1902": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 1921": "OD1" <-> "OD2" Residue "5A ASP 1948": "OD1" <-> "OD2" Residue "5A GLU 1963": "OE1" <-> "OE2" Residue "5A GLU 1975": "OE1" <-> "OE2" Residue "5A ARG 2008": "NH1" <-> "NH2" Residue "5A TYR 2102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 2141": "OE1" <-> "OE2" Residue "5A GLU 2167": "OE1" <-> "OE2" Residue "5A GLU 2209": "OE1" <-> "OE2" Residue "5A TYR 2228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A TYR 2256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A ASP 2265": "OD1" <-> "OD2" Residue "5A PHE 2270": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5A GLU 2307": "OE1" <-> "OE2" Residue "5A TYR 2326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 ARG 10": "NH1" <-> "NH2" Residue "A3 GLU 16": "OE1" <-> "OE2" Residue "A3 ARG 17": "NH1" <-> "NH2" Residue "A3 GLU 25": "OE1" <-> "OE2" Residue "A3 ARG 34": "NH1" <-> "NH2" Residue "A3 ARG 42": "NH1" <-> "NH2" Residue "A3 ARG 44": "NH1" <-> "NH2" Residue "A3 ARG 49": "NH1" <-> "NH2" Residue "A3 ARG 58": "NH1" <-> "NH2" Residue "A3 ASP 62": "OD1" <-> "OD2" Residue "A3 ARG 68": "NH1" <-> "NH2" Residue "A3 GLU 83": "OE1" <-> "OE2" Residue "A3 PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 ARG 87": "NH1" <-> "NH2" Residue "A3 PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 ARG 96": "NH1" <-> "NH2" Residue "A3 GLU 111": "OE1" <-> "OE2" Residue "A3 ARG 117": "NH1" <-> "NH2" Residue "A3 GLU 123": "OE1" <-> "OE2" Residue "A3 ARG 138": "NH1" <-> "NH2" Residue "A3 GLU 156": "OE1" <-> "OE2" Residue "A3 ASP 159": "OD1" <-> "OD2" Residue "A3 PHE 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 ASP 172": "OD1" <-> "OD2" Residue "A3 ARG 177": "NH1" <-> "NH2" Residue "A3 TYR 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 ARG 184": "NH1" <-> "NH2" Residue "A3 TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 GLU 191": "OE1" <-> "OE2" Residue "A3 ARG 199": "NH1" <-> "NH2" Residue "A3 GLU 208": "OE1" <-> "OE2" Residue "A3 PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 GLU 222": "OE1" <-> "OE2" Residue "A3 ARG 281": "NH1" <-> "NH2" Residue "A3 ARG 284": "NH1" <-> "NH2" Residue "A3 PHE 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 ASP 297": "OD1" <-> "OD2" Residue "A3 ARG 312": "NH1" <-> "NH2" Residue "A3 GLU 315": "OE1" <-> "OE2" Residue "A3 ARG 316": "NH1" <-> "NH2" Residue "A3 GLU 324": "OE1" <-> "OE2" Residue "A3 TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 ARG 338": "NH1" <-> "NH2" Residue "A3 GLU 343": "OE1" <-> "OE2" Residue "A3 ARG 347": "NH1" <-> "NH2" Residue "A3 ARG 351": "NH1" <-> "NH2" Residue "A3 GLU 360": "OE1" <-> "OE2" Residue "A3 GLU 361": "OE1" <-> "OE2" Residue "A3 TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 ARG 417": "NH1" <-> "NH2" Residue "A3 ARG 430": "NH1" <-> "NH2" Residue "U ARG 100": "NH1" <-> "NH2" Residue "U PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 207": "OD1" <-> "OD2" Residue "U ARG 214": "NH1" <-> "NH2" Residue "U GLU 256": "OE1" <-> "OE2" Residue "U ARG 265": "NH1" <-> "NH2" Residue "U PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 280": "OE1" <-> "OE2" Residue "U ARG 283": "NH1" <-> "NH2" Residue "U ARG 289": "NH1" <-> "NH2" Residue "U ASP 319": "OD1" <-> "OD2" Residue "U ASP 348": "OD1" <-> "OD2" Residue "U PHE 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 355": "NH1" <-> "NH2" Residue "U ASP 365": "OD1" <-> "OD2" Residue "U GLU 372": "OE1" <-> "OE2" Residue "U ASP 378": "OD1" <-> "OD2" Residue "U PHE 389": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 395": "OD1" <-> "OD2" Residue "U ASP 404": "OD1" <-> "OD2" Residue "U GLU 430": "OE1" <-> "OE2" Residue "U PHE 438": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 441": "NH1" <-> "NH2" Residue "U PHE 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 488": "OE1" <-> "OE2" Residue "U ARG 516": "NH1" <-> "NH2" Residue "U TYR 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 555": "NH1" <-> "NH2" Residue "U ARG 556": "NH1" <-> "NH2" Residue "2g GLU 8": "OE1" <-> "OE2" Residue "2g ARG 32": "NH1" <-> "NH2" Residue "2g PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2g ASP 43": "OD1" <-> "OD2" Residue "2g ARG 75": "NH1" <-> "NH2" Residue "5D TYR 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D ASP 23": "OD1" <-> "OD2" Residue "5D PHE 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D GLU 65": "OE1" <-> "OE2" Residue "5D PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5D ASP 93": "OD1" <-> "OD2" Residue "5D GLU 107": "OE1" <-> "OE2" Residue "5D ASP 114": "OD1" <-> "OD2" Residue "5D ARG 121": "NH1" <-> "NH2" Residue "5D ARG 141": "NH1" <-> "NH2" Residue "5D TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "52 PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "52 GLU 76": "OE1" <-> "OE2" Residue "52 ARG 102": "NH1" <-> "NH2" Residue "12 ARG 61": "NH1" <-> "NH2" Residue "12 GLU 68": "OE1" <-> "OE2" Residue "12 ARG 102": "NH1" <-> "NH2" Residue "64 ARG 41": "NH1" <-> "NH2" Residue "64 ARG 48": "NH1" <-> "NH2" Residue "64 PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "64 ARG 55": "NH1" <-> "NH2" Residue "64 TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "64 ARG 70": "NH1" <-> "NH2" Residue "2e ARG 23": "NH1" <-> "NH2" Residue "2e GLU 52": "OE1" <-> "OE2" Residue "2e TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2e ARG 76": "NH1" <-> "NH2" Residue "BP PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BP ARG 21": "NH1" <-> "NH2" Residue "BP ASP 83": "OD1" <-> "OD2" Residue "1C ARG 21": "NH1" <-> "NH2" Residue "1C GLU 44": "OE1" <-> "OE2" Residue "5g GLU 8": "OE1" <-> "OE2" Residue "5g PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5g ARG 32": "NH1" <-> "NH2" Residue "5g GLU 44": "OE1" <-> "OE2" Residue "K TYR 690": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 698": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 709": "NH1" <-> "NH2" Residue "K GLU 723": "OE1" <-> "OE2" Residue "K PHE 757": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 781": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 793": "NH1" <-> "NH2" Residue "K TYR 795": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 815": "OD1" <-> "OD2" Residue "K PHE 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 843": "OD1" <-> "OD2" Residue "K TYR 849": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 853": "NH1" <-> "NH2" Residue "K ARG 856": "NH1" <-> "NH2" Residue "K ASP 867": "OD1" <-> "OD2" Residue "K TYR 880": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 881": "OE1" <-> "OE2" Residue "K TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 920": "OD1" <-> "OD2" Residue "K ASP 924": "OD1" <-> "OD2" Residue "K GLU 933": "OE1" <-> "OE2" Residue "K ASP 968": "OD1" <-> "OD2" Residue "K ASP 978": "OD1" <-> "OD2" Residue "K ASP 987": "OD1" <-> "OD2" Residue "K GLU 1005": "OE1" <-> "OE2" Residue "4b ASP 35": "OD1" <-> "OD2" Residue "4b GLU 47": "OE1" <-> "OE2" Residue "4b GLU 60": "OE1" <-> "OE2" Residue "4A GLU 386": "OE1" <-> "OE2" Residue "4A TYR 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A PHE 412": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A GLU 444": "OE1" <-> "OE2" Residue "4A GLU 462": "OE1" <-> "OE2" Residue "4A ARG 507": "NH1" <-> "NH2" Residue "4A ARG 518": "NH1" <-> "NH2" Residue "4A ARG 525": "NH1" <-> "NH2" Residue "4A ARG 547": "NH1" <-> "NH2" Residue "4A ARG 549": "NH1" <-> "NH2" Residue "4A TYR 568": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4A ASP 578": "OD1" <-> "OD2" Residue "4A ARG 596": "NH1" <-> "NH2" Residue "4A GLU 645": "OE1" <-> "OE2" Residue "4A GLU 659": "OE1" <-> "OE2" Residue "4A GLU 676": "OE1" <-> "OE2" Residue "21 GLU 18": "OE1" <-> "OE2" Residue "21 ARG 61": "NH1" <-> "NH2" Residue "4g GLU 8": "OE1" <-> "OE2" Residue "4g PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4g ARG 32": "NH1" <-> "NH2" Residue "4g GLU 44": "OE1" <-> "OE2" Residue "2A TYR 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2A ASP 21": "OD1" <-> "OD2" Residue "2A PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2A ASP 51": "OD1" <-> "OD2" Residue "2A ASP 58": "OD1" <-> "OD2" Residue "2A GLU 81": "OE1" <-> "OE2" Residue "2A GLU 92": "OE1" <-> "OE2" Residue "2A TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2A TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2A ASP 146": "OD1" <-> "OD2" Residue "2A GLU 157": "OE1" <-> "OE2" Residue "A1 PHE 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 ASP 163": "OD1" <-> "OD2" Residue "A1 ARG 176": "NH1" <-> "NH2" Residue "A1 ARG 179": "NH1" <-> "NH2" Residue "A1 ARG 191": "NH1" <-> "NH2" Residue "A1 ARG 199": "NH1" <-> "NH2" Residue "A1 PHE 205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 TYR 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 GLU 213": "OE1" <-> "OE2" Residue "A1 PHE 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 GLU 234": "OE1" <-> "OE2" Residue "A1 GLU 238": "OE1" <-> "OE2" Residue "A1 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 GLU 248": "OE1" <-> "OE2" Residue "A1 GLU 254": "OE1" <-> "OE2" Residue "A1 ARG 255": "NH1" <-> "NH2" Residue "A1 ARG 257": "NH1" <-> "NH2" Residue "A1 GLU 260": "OE1" <-> "OE2" Residue "A1 GLU 261": "OE1" <-> "OE2" Residue "A1 GLU 263": "OE1" <-> "OE2" Residue "A1 ARG 268": "NH1" <-> "NH2" Residue "A1 ASP 278": "OD1" <-> "OD2" Residue "A1 ASP 461": "OD1" <-> "OD2" Residue "A1 GLU 471": "OE1" <-> "OE2" Residue "A1 ARG 472": "NH1" <-> "NH2" Residue "A1 ARG 473": "NH1" <-> "NH2" Residue "65 ARG 25": "NH1" <-> "NH2" Residue "65 PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "65 GLU 52": "OE1" <-> "OE2" Residue "65 PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "65 ARG 64": "NH1" <-> "NH2" Residue "65 ARG 65": "NH1" <-> "NH2" Residue "5B ARG 51": "NH1" <-> "NH2" Residue "5B ARG 74": "NH1" <-> "NH2" Residue "5B ARG 78": "NH1" <-> "NH2" Residue "5B TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 95": "OD1" <-> "OD2" Residue "5B TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 149": "NH1" <-> "NH2" Residue "5B ARG 154": "NH1" <-> "NH2" Residue "5B ASP 165": "OD1" <-> "OD2" Residue "5B TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 287": "OD1" <-> "OD2" Residue "5B GLU 288": "OE1" <-> "OE2" Residue "5B ASP 298": "OD1" <-> "OD2" Residue "5B PHE 312": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 322": "NH1" <-> "NH2" Residue "5B ARG 325": "NH1" <-> "NH2" Residue "5B TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 342": "OE1" <-> "OE2" Residue "5B ARG 345": "NH1" <-> "NH2" Residue "5B ASP 353": "OD1" <-> "OD2" Residue "5B ASP 413": "OD1" <-> "OD2" Residue "5B PHE 416": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 435": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 436": "NH1" <-> "NH2" Residue "5B ARG 437": "NH1" <-> "NH2" Residue "5B TYR 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 476": "OE1" <-> "OE2" Residue "5B PHE 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 483": "NH1" <-> "NH2" Residue "5B ARG 490": "NH1" <-> "NH2" Residue "5B ARG 519": "NH1" <-> "NH2" Residue "5B ASP 535": "OD1" <-> "OD2" Residue "5B TYR 540": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 558": "NH1" <-> "NH2" Residue "5B TYR 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 572": "OD1" <-> "OD2" Residue "5B ASP 594": "OD1" <-> "OD2" Residue "5B ASP 615": "OD1" <-> "OD2" Residue "5B ASP 660": "OD1" <-> "OD2" Residue "5B ARG 666": "NH1" <-> "NH2" Residue "5B ASP 668": "OD1" <-> "OD2" Residue "5B PHE 676": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 686": "OE1" <-> "OE2" Residue "5B GLU 694": "OE1" <-> "OE2" Residue "5B ARG 700": "NH1" <-> "NH2" Residue "5B PHE 701": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 714": "OE1" <-> "OE2" Residue "5B ARG 728": "NH1" <-> "NH2" Residue "5B ARG 739": "NH1" <-> "NH2" Residue "5B ASP 740": "OD1" <-> "OD2" Residue "5B ASP 746": "OD1" <-> "OD2" Residue "5B ARG 753": "NH1" <-> "NH2" Residue "5B ARG 763": "NH1" <-> "NH2" Residue "5B GLU 767": "OE1" <-> "OE2" Residue "5B GLU 773": "OE1" <-> "OE2" Residue "5B ASP 793": "OD1" <-> "OD2" Residue "5B GLU 798": "OE1" <-> "OE2" Residue "5B GLU 843": "OE1" <-> "OE2" Residue "5B ASP 848": "OD1" <-> "OD2" Residue "5B TYR 861": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 862": "OD1" <-> "OD2" Residue "5B TYR 879": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 904": "OE1" <-> "OE2" Residue "5B TYR 922": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 924": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 926": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 931": "NH1" <-> "NH2" Residue "5B TYR 936": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 952": "NH1" <-> "NH2" Residue "5B GLU 983": "OE1" <-> "OE2" Residue "5B ARG 986": "NH1" <-> "NH2" Residue "5B TYR 991": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 1015": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 1024": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 1066": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 1073": "OE1" <-> "OE2" Residue "5B PHE 1075": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 1083": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 1090": "NH1" <-> "NH2" Residue "5B ARG 1093": "NH1" <-> "NH2" Residue "5B ASP 1109": "OD1" <-> "OD2" Residue "5B ASP 1119": "OD1" <-> "OD2" Residue "5B ARG 1121": "NH1" <-> "NH2" Residue "5B PHE 1148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 1152": "NH1" <-> "NH2" Residue "5B ARG 1166": "NH1" <-> "NH2" Residue "5B PHE 1181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 1207": "OD1" <-> "OD2" Residue "5B GLU 1219": "OE1" <-> "OE2" Residue "5B PHE 1221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 1239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 1255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 1273": "OD1" <-> "OD2" Residue "5B ARG 1274": "NH1" <-> "NH2" Residue "5B PHE 1286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 1295": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 1300": "OE1" <-> "OE2" Residue "5B TYR 1321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 1325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 1328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 1336": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 1340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 1366": "NH1" <-> "NH2" Residue "5B GLU 1395": "OE1" <-> "OE2" Residue "5B ASP 1399": "OD1" <-> "OD2" Residue "5B ASP 1415": "OD1" <-> "OD2" Residue "5B GLU 1430": "OE1" <-> "OE2" Residue "5B ASP 1433": "OD1" <-> "OD2" Residue "5B ARG 1442": "NH1" <-> "NH2" Residue "5B GLU 1468": "OE1" <-> "OE2" Residue "5B PHE 1530": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 1547": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 1570": "NH1" <-> "NH2" Residue "5B ASP 1575": "OD1" <-> "OD2" Residue "5B ARG 1588": "NH1" <-> "NH2" Residue "5B PHE 1589": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 1606": "OD1" <-> "OD2" Residue "5B TYR 1619": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 1633": "OE1" <-> "OE2" Residue "5B ARG 1648": "NH1" <-> "NH2" Residue "5B ASP 1665": "OD1" <-> "OD2" Residue "5B TYR 1668": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 1669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 1693": "NH1" <-> "NH2" Residue "5B ASP 1697": "OD1" <-> "OD2" Residue "5B ASP 1712": "OD1" <-> "OD2" Residue "5B PHE 1714": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 1725": "OE1" <-> "OE2" Residue "5B ASP 1734": "OD1" <-> "OD2" Residue "5B PHE 1736": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B TYR 1761": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 1762": "NH1" <-> "NH2" Residue "5B TYR 1770": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 1783": "OD1" <-> "OD2" Residue "5B ASP 1795": "OD1" <-> "OD2" Residue "5B GLU 1805": "OE1" <-> "OE2" Residue "5B TYR 1822": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B PHE 1884": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 1886": "OD1" <-> "OD2" Residue "5B GLU 1907": "OE1" <-> "OE2" Residue "5B PHE 1966": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 1969": "OE1" <-> "OE2" Residue "5B PHE 1983": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B GLU 1987": "OE1" <-> "OE2" Residue "5B GLU 1991": "OE1" <-> "OE2" Residue "5B ARG 1993": "NH1" <-> "NH2" Residue "5B ASP 2001": "OD1" <-> "OD2" Residue "5B PHE 2010": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ARG 2030": "NH1" <-> "NH2" Residue "5B GLU 2042": "OE1" <-> "OE2" Residue "5B ARG 2081": "NH1" <-> "NH2" Residue "5B PHE 2094": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5B ASP 2111": "OD1" <-> "OD2" Residue "5B ASP 2125": "OD1" <-> "OD2" Residue "B1 ASP 471": "OD1" <-> "OD2" Residue "B1 GLU 484": "OE1" <-> "OE2" Residue "B1 GLU 491": "OE1" <-> "OE2" Residue "B1 ARG 495": "NH1" <-> "NH2" Residue "B1 ARG 517": "NH1" <-> "NH2" Residue "B1 ARG 524": "NH1" <-> "NH2" Residue "B1 ASP 564": "OD1" <-> "OD2" Residue "B1 GLU 585": "OE1" <-> "OE2" Residue "B1 ARG 590": "NH1" <-> "NH2" Residue "B1 ARG 614": "NH1" <-> "NH2" Residue "B1 ASP 616": "OD1" <-> "OD2" Residue "B1 ASP 618": "OD1" <-> "OD2" Residue "B1 ASP 621": "OD1" <-> "OD2" Residue "B1 ARG 684": "NH1" <-> "NH2" Residue "B1 GLU 697": "OE1" <-> "OE2" Residue "B1 GLU 722": "OE1" <-> "OE2" Residue "B1 ARG 736": "NH1" <-> "NH2" Residue "B1 ARG 739": "NH1" <-> "NH2" Residue "B1 ARG 767": "NH1" <-> "NH2" Residue "B1 ASP 781": "OD1" <-> "OD2" Residue "B1 GLU 809": "OE1" <-> "OE2" Residue "B1 ARG 822": "NH1" <-> "NH2" Residue "B1 ASP 826": "OD1" <-> "OD2" Residue "B1 TYR 830": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 GLU 873": "OE1" <-> "OE2" Residue "B1 ASP 883": "OD1" <-> "OD2" Residue "B1 GLU 890": "OE1" <-> "OE2" Residue "B1 PHE 914": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 ARG 939": "NH1" <-> "NH2" Residue "B1 TYR 981": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 TYR 986": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 ARG 1019": "NH1" <-> "NH2" Residue "B1 ARG 1027": "NH1" <-> "NH2" Residue "B1 ASP 1044": "OD1" <-> "OD2" Residue "B1 ARG 1045": "NH1" <-> "NH2" Residue "B1 ARG 1106": "NH1" <-> "NH2" Residue "B1 PHE 1126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 ASP 1181": "OD1" <-> "OD2" Residue "B1 GLU 1221": "OE1" <-> "OE2" Residue "B1 ARG 1245": "NH1" <-> "NH2" Residue "B1 ASP 1263": "OD1" <-> "OD2" Residue "B1 TYR 1302": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.32s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 137494 Number of models: 1 Model: "" Number of chains: 77 Chain: "1" Number of atoms: 3485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 3485 Classifications: {'RNA': 164} Modifications used: {'rna2p_pur': 11, 'rna2p_pyr': 13, 'rna3p_pur': 68, 'rna3p_pyr': 72} Link IDs: {'rna2p': 24, 'rna3p': 139} Chain: "6" Number of atoms: 1133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 1133 Classifications: {'RNA': 53} Modifications used: {'rna2p_pur': 4, 'rna2p_pyr': 3, 'rna3p_pur': 25, 'rna3p_pyr': 21} Link IDs: {'rna2p': 7, 'rna3p': 45} Chain breaks: 3 Chain: "5O" Number of atoms: 2394 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2394 Classifications: {'peptide': 306} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 295} Chain: "B4" Number of atoms: 618 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 618 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 4, 'TRANS': 73} Chain: "13" Number of atoms: 637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 637 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 3, 'TRANS': 77} Chain: "4B" Number of atoms: 2842 Number of conformers: 1 Conformer: "" Number of residues, atoms: 359, 2842 Classifications: {'peptide': 359} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 13, 'TRANS': 343} Chain: "5e" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 638 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 1, 'TRANS': 75} Chain: "I" Number of atoms: 530 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 530 Classifications: {'RNA': 25} Modifications used: {'5*END': 1, 'rna2p_pur': 1, 'rna3p_pur': 11, 'rna3p_pyr': 13} Link IDs: {'rna2p': 1, 'rna3p': 23} Chain breaks: 1 Chain: "1K" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1649 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 19, 'TRANS': 181} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 18 Chain: "4C" Number of atoms: 2375 Number of conformers: 1 Conformer: "" Number of residues, atoms: 301, 2375 Classifications: {'peptide': 301} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 10, 'TRANS': 290} Chain breaks: 3 Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 31 Unresolved non-hydrogen dihedrals: 19 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "41" Number of atoms: 641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 641 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 3, 'TRANS': 77} Chain: "R" Number of atoms: 874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 874 Classifications: {'peptide': 106} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 101} Chain: "1f" Number of atoms: 576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 576 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 4, 'TRANS': 69} Chain: "4e" Number of atoms: 631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 631 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 1, 'TRANS': 74} Chain: "66" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 567 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 2, 'TRANS': 69} Chain: "X" Number of atoms: 394 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 394 Classifications: {'peptide': 49} Link IDs: {'PTRANS': 1, 'TRANS': 47} Chain breaks: 1 Chain: "22" Number of atoms: 774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 774 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 4, 'TRANS': 90} Chain breaks: 1 Chain: "5" Number of atoms: 2192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 2192 Classifications: {'RNA': 104} Modifications used: {'5*END': 1, 'rna2p_pur': 8, 'rna2p_pyr': 14, 'rna3p_pur': 38, 'rna3p_pyr': 43} Link IDs: {'rna2p': 22, 'rna3p': 81} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "67" Number of atoms: 604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 604 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 3, 'TRANS': 73} Chain: "62" Number of atoms: 761 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 761 Classifications: {'peptide': 95} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 91} Chain: "2B" Number of atoms: 745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 745 Classifications: {'peptide': 92} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 3, 'TRANS': 88} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "53" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 657 Classifications: {'peptide': 84} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 3, 'TRANS': 80} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "A2" Number of atoms: 1221 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1221 Classifications: {'peptide': 144} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 135} Chain breaks: 2 Chain: "B2" Number of atoms: 1699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1699 Classifications: {'peptide': 208} Link IDs: {'PTRANS': 22, 'TRANS': 185} Chain breaks: 1 Chain: "2f" Number of atoms: 562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 562 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 3, 'TRANS': 68} Chain: "5C" Number of atoms: 6727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 852, 6727 Classifications: {'peptide': 852} Link IDs: {'PCIS': 1, 'PTRANS': 49, 'TRANS': 801} Chain: "5X" Number of atoms: 4780 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 583, 4725 Classifications: {'peptide': 583} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 552} Chain breaks: 7 Conformer: "B" Number of residues, atoms: 583, 4725 Classifications: {'peptide': 583} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 552} Chain breaks: 7 bond proxies already assigned to first conformer: 4742 Chain: "11" Number of atoms: 641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 641 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 3, 'TRANS': 77} Chain: "42" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 737 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 4, 'TRANS': 87} Chain: "1b" Number of atoms: 692 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 692 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 4, 'TRANS': 81} Chain: "B5" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 567 Classifications: {'peptide': 69} Link IDs: {'PTRANS': 3, 'TRANS': 65} Chain: "1A" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 94} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 8 Unresolved non-hydrogen chiralities: 1 Chain: "S" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 917 Classifications: {'peptide': 120} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain breaks: 4 Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 37 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "5f" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 567 Classifications: {'peptide': 73} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 68} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "5J" Number of atoms: 6316 Number of conformers: 1 Conformer: "" Number of residues, atoms: 803, 6316 Classifications: {'peptide': 803} Incomplete info: {'truncation_to_alanine': 41} Link IDs: {'PCIS': 2, 'PTRANS': 28, 'TRANS': 772} Chain breaks: 4 Unresolved non-hydrogen bonds: 136 Unresolved non-hydrogen angles: 171 Unresolved non-hydrogen dihedrals: 107 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 4, 'ASN:plan1': 1, 'HIS:plan': 3, 'GLU:plan': 5, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 83 Chain: "51" Number of atoms: 641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 641 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 3, 'TRANS': 77} Chain: "4D" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 116} Chain: "63" Number of atoms: 699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 699 Classifications: {'peptide': 85} Link IDs: {'PTRANS': 4, 'TRANS': 80} Chain: "2b" Number of atoms: 664 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 664 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 4, 'TRANS': 77} Chain: "2" Number of atoms: 1984 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 1984 Classifications: {'RNA': 94} Modifications used: {'rna2p_pur': 5, 'rna2p_pyr': 10, 'rna3p_pur': 36, 'rna3p_pyr': 43} Link IDs: {'rna2p': 15, 'rna3p': 78} Chain breaks: 3 Chain: "4f" Number of atoms: 562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 562 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 3, 'TRANS': 68} Chain: "B3" Number of atoms: 9296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1186, 9296 Classifications: {'peptide': 1186} Link IDs: {'PCIS': 2, 'PTRANS': 58, 'TRANS': 1125} Chain breaks: 4 Chain: "1g" Number of atoms: 568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 568 Classifications: {'peptide': 73} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 69} Chain: "23" Number of atoms: 652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 652 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Chain: "5b" Number of atoms: 594 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 594 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 3, 'TRANS': 69} Chain breaks: 1 Chain: "68" Number of atoms: 722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 722 Classifications: {'peptide': 95} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 93} Chain: "43" Number of atoms: 652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 652 Classifications: {'peptide': 83} Link IDs: {'PCIS': 1, 'PTRANS': 2, 'TRANS': 79} Chain: "1e" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 638 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 1, 'TRANS': 75} Chain: "5A" Number of atoms: 18366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2212, 18366 Classifications: {'peptide': 2212} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 123, 'TRANS': 2085} Chain breaks: 6 Chain: "A3" Number of atoms: 3227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 3227 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 11, 'TRANS': 371} Chain breaks: 2 Chain: "U" Number of atoms: 3750 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3750 Classifications: {'peptide': 456} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 432} Chain: "2g" Number of atoms: 568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 568 Classifications: {'peptide': 73} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 69} Chain: "5D" Number of atoms: 1169 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1169 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "52" Number of atoms: 796 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 796 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 4, 'TRANS': 93} Chain breaks: 1 Chain: "12" Number of atoms: 777 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 777 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 4, 'TRANS': 90} Chain breaks: 1 Chain: "64" Number of atoms: 596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 596 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 4, 'TRANS': 68} Chain: "2e" Number of atoms: 669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 669 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain: "BP" Number of atoms: 766 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 766 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "1C" Number of atoms: 425 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 425 Classifications: {'peptide': 50} Link IDs: {'PTRANS': 1, 'TRANS': 48} Chain: "5g" Number of atoms: 577 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 577 Classifications: {'peptide': 74} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "K" Number of atoms: 2626 Number of conformers: 1 Conformer: "" Number of residues, atoms: 322, 2626 Classifications: {'peptide': 322} Link IDs: {'PTRANS': 10, 'TRANS': 311} Chain breaks: 2 Chain: "4b" Number of atoms: 669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 669 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 4, 'TRANS': 77} Chain: "4A" Number of atoms: 1946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1946 Classifications: {'peptide': 239} Link IDs: {'PTRANS': 11, 'TRANS': 227} Chain breaks: 4 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "21" Number of atoms: 634 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 634 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 3, 'TRANS': 76} Chain: "4g" Number of atoms: 577 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 577 Classifications: {'peptide': 74} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "4" Number of atoms: 2690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 2690 Unusual residues: {'M7M': 1} Inner-chain residues flagged as termini: ['pdbres=" G 4 85 "'] Classifications: {'RNA': 125, 'undetermined': 1} Modifications used: {'5*END': 1, 'rna2p_pur': 10, 'rna2p_pyr': 11, 'rna3p_pur': 54, 'rna3p_pyr': 50} Link IDs: {'rna2p': 21, 'rna3p': 103, None: 1} Not linked: pdbres="M7M 4 0 " pdbres=" A 4 1 " Chain breaks: 4 Chain: "2A" Number of atoms: 1282 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1282 Classifications: {'peptide': 162} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 155} Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 28 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "A1" Number of atoms: 1339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1339 Classifications: {'peptide': 168} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 5, 'TRANS': 162} Chain breaks: 2 Unresolved non-hydrogen bonds: 52 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 26 Planarities with less than four sites: {'UNK:plan-1': 26} Unresolved non-hydrogen planarities: 26 Chain: "65" Number of atoms: 587 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 587 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 3, 'TRANS': 72} Chain: "5B" Number of atoms: 16077 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2001, 16077 Classifications: {'peptide': 2001} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 83, 'TRANS': 1917} Chain breaks: 5 Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 32 Chain: "B1" Number of atoms: 6749 Number of conformers: 1 Conformer: "" Number of residues, atoms: 848, 6749 Classifications: {'peptide': 848} Link IDs: {'PCIS': 1, 'PTRANS': 37, 'TRANS': 809} Chain: "A2" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "5C" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "5A" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'IHP': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "BP" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "1C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 25844 SG CYSA2 56 310.836 193.218 208.563 1.00 83.30 S ATOM 25867 SG CYSA2 59 314.564 193.613 208.831 1.00 85.26 S ATOM 92453 SG CYS U 136 91.056 153.210 137.230 1.00 25.65 S ATOM 92474 SG CYS U 139 94.147 151.269 138.108 1.00 16.97 S ATOM A00FH SG CYSBP 11 315.686 166.381 256.995 1.00 52.62 S ATOM A00MS SG CYSBP 46 314.421 164.994 260.260 1.00 59.04 S ATOM A00NF SG CYSBP 49 314.024 168.642 259.473 1.00 67.87 S ATOM A00UY SG CYSBP 85 311.986 166.077 257.603 1.00 54.70 S ATOM A00HW SG CYSBP 23 301.502 178.679 257.620 1.00 62.56 S ATOM A00IK SG CYSBP 26 302.563 177.580 254.183 1.00 59.06 S ATOM A00PF SG CYSBP 58 304.272 176.150 257.246 1.00 65.32 S ATOM A00Q0 SG CYSBP 61 304.809 179.772 256.202 1.00 65.75 S ATOM A00JB SG CYSBP 30 302.215 168.276 247.123 1.00 44.15 S ATOM A00JW SG CYSBP 33 302.751 168.209 243.380 1.00 48.78 S ATOM A00S3 SG CYSBP 72 300.127 166.036 244.932 1.00 42.81 S ATOM A00SR SG CYSBP 75 303.777 165.306 245.453 1.00 41.86 S ATOM A00ZQ SG CYS1C 6 209.615 80.432 114.770 1.00175.75 S ATOM A010G SG CYS1C 9 207.408 82.838 115.315 1.00127.41 S Residues with excluded nonbonded symmetry interactions: 8 residue: pdb=" N GLU5X 464 " occ=0.88 ... (7 atoms not shown) pdb=" OE2 GLU5X 464 " occ=0.51 residue: pdb=" N AGLU5X 479 " occ=0.33 ... (16 atoms not shown) pdb=" OE2BGLU5X 479 " occ=0.67 residue: pdb=" N AGLU5X 581 " occ=0.44 ... (16 atoms not shown) pdb=" OE2BGLU5X 581 " occ=0.56 residue: pdb=" N ASER5X 594 " occ=0.77 ... (10 atoms not shown) pdb=" OG BSER5X 594 " occ=0.23 residue: pdb=" N AGLN5X 601 " occ=0.52 ... (16 atoms not shown) pdb=" NE2BGLN5X 601 " occ=0.48 residue: pdb=" N ATHR5X 606 " occ=0.24 ... (12 atoms not shown) pdb=" CG2BTHR5X 606 " occ=0.76 residue: pdb=" N AILE5X 629 " occ=0.23 ... (14 atoms not shown) pdb=" CD1BILE5X 629 " occ=0.77 residue: pdb=" N AVAL5X 733 " occ=0.50 ... (12 atoms not shown) pdb=" CG2BVAL5X 733 " occ=0.50 Time building chain proxies: 51.55, per 1000 atoms: 0.37 Number of scatterers: 137494 At special positions: 0 Unit cell: (445.592, 267.764, 310.688, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 6 29.99 S 687 16.00 P 573 15.00 Mg 1 11.99 O 27066 8.00 N 23985 7.00 C 85176 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS67 85 " - pdb=" SG CYS64 59 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Atom "ATOM 2600 O4' A 1 123 .*. O " rejected from bonding due to valence issues. Atom "ATOM 190 O5' U 1 10 .*. O " rejected from bonding due to valence issues. Atom "ATOM 170 O5' C 1 9 .*. O " rejected from bonding due to valence issues. Atom "ATOM 170 O5' C 1 9 .*. O " rejected from bonding due to valence issues. Atom "ATOM 607 O4' A 1 29 .*. O " rejected from bonding due to valence issues. Atom "ATOM 607 O4' A 1 29 .*. O " rejected from bonding due to valence issues. Atom "ATOM 2600 O4' A 1 123 .*. O " rejected from bonding due to valence issues. Atom "ATOM 607 O4' A 1 29 .*. O " rejected from bonding due to valence issues. Atom "ATOM 190 O5' U 1 10 .*. O " rejected from bonding due to valence issues. Atom "ATOM 20840 O5' U 5 7 .*. O " rejected from bonding due to valence issues. Atom "ATOM 22218 O4' G 5 77 .*. O " rejected from bonding due to valence issues. Atom "ATOM 669 O4' A 1 32 .*. O " rejected from bonding due to valence issues. Atom "ATOM 649 O4' C 1 31 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 44.51 Conformation dependent library (CDL) restraints added in 18.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN U 601 " pdb="ZN ZN U 601 " - pdb=" NE2 HIS U 155 " pdb="ZN ZN U 601 " - pdb=" ND1 HIS U 161 " pdb="ZN ZN U 601 " - pdb=" SG CYS U 136 " pdb="ZN ZN U 601 " - pdb=" SG CYS U 139 " pdb=" ZN1C 201 " pdb="ZN ZN1C 201 " - pdb=" NE2 HIS1C 24 " pdb="ZN ZN1C 201 " - pdb=" ND1 HIS1C 30 " pdb="ZN ZN1C 201 " - pdb=" SG CYS1C 9 " pdb="ZN ZN1C 201 " - pdb=" SG CYS1C 6 " pdb=" ZNA2 500 " pdb="ZN ZNA2 500 " - pdb=" SG CYSA2 56 " pdb="ZN ZNA2 500 " - pdb=" NE2 HISA2 72 " pdb="ZN ZNA2 500 " - pdb=" ND1 HISA2 78 " pdb="ZN ZNA2 500 " - pdb=" SG CYSA2 59 " pdb=" ZNBP 201 " pdb="ZN ZNBP 201 " - pdb=" SG CYSBP 49 " pdb="ZN ZNBP 201 " - pdb=" SG CYSBP 11 " pdb="ZN ZNBP 201 " - pdb=" SG CYSBP 46 " pdb="ZN ZNBP 201 " - pdb=" SG CYSBP 85 " pdb=" ZNBP 202 " pdb="ZN ZNBP 202 " - pdb=" SG CYSBP 26 " pdb="ZN ZNBP 202 " - pdb=" SG CYSBP 23 " pdb="ZN ZNBP 202 " - pdb=" SG CYSBP 61 " pdb="ZN ZNBP 202 " - pdb=" SG CYSBP 58 " pdb=" ZNBP 203 " pdb="ZN ZNBP 203 " - pdb=" SG CYSBP 75 " pdb="ZN ZNBP 203 " - pdb=" SG CYSBP 33 " pdb="ZN ZNBP 203 " - pdb=" SG CYSBP 72 " pdb="ZN ZNBP 203 " - pdb=" SG CYSBP 30 " Number of angles added : 21 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29444 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 546 helices and 169 sheets defined 45.3% alpha, 18.1% beta 166 base pairs and 290 stacking pairs defined. Time for finding SS restraints: 96.40 Creating SS restraints... Processing helix chain 'B4' and resid 25 through 37 removed outlier: 3.777A pdb=" N GLNB4 35 " --> pdb=" O GLUB4 31 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ALAB4 36 " --> pdb=" O LEUB4 32 " (cutoff:3.500A) Processing helix chain 'B4' and resid 63 through 74 Processing helix chain '13' and resid 4 through 15 removed outlier: 3.545A pdb=" N GLU13 14 " --> pdb=" O LEU13 10 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N GLY13 15 " --> pdb=" O HIS13 11 " (cutoff:3.500A) Processing helix chain '13' and resid 64 through 69 removed outlier: 3.762A pdb=" N ILE13 68 " --> pdb=" O ARG13 64 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N ARG13 69 " --> pdb=" O GLY13 65 " (cutoff:3.500A) No H-bonds generated for 'chain '13' and resid 64 through 69' Processing helix chain '13' and resid 74 through 80 removed outlier: 4.534A pdb=" N LYS13 78 " --> pdb=" O PRO13 74 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ASN13 79 " --> pdb=" O ASP13 75 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ALA13 80 " --> pdb=" O MET13 76 " (cutoff:3.500A) No H-bonds generated for 'chain '13' and resid 74 through 80' Processing helix chain '4B' and resid 171 through 202 removed outlier: 3.662A pdb=" N LYS4B 175 " --> pdb=" O PRO4B 171 " (cutoff:3.500A) Proline residue: 4B 187 - end of helix removed outlier: 3.817A pdb=" N ILE4B 202 " --> pdb=" O LEU4B 198 " (cutoff:3.500A) Processing helix chain '4B' and resid 203 through 221 removed outlier: 3.676A pdb=" N SER4B 220 " --> pdb=" O LYS4B 216 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU4B 221 " --> pdb=" O SER4B 217 " (cutoff:3.500A) Processing helix chain '5e' and resid 16 through 28 Processing helix chain '5e' and resid 80 through 85 removed outlier: 3.772A pdb=" N ILE5e 84 " --> pdb=" O LYS5e 80 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N THR5e 85 " --> pdb=" O GLY5e 81 " (cutoff:3.500A) No H-bonds generated for 'chain '5e' and resid 80 through 85' Processing helix chain '1e' and resid 16 through 28 Processing helix chain '1e' and resid 80 through 85 removed outlier: 4.398A pdb=" N ILE1e 84 " --> pdb=" O LYS1e 80 " (cutoff:3.500A) removed outlier: 5.962A pdb=" N THR1e 85 " --> pdb=" O GLY1e 81 " (cutoff:3.500A) No H-bonds generated for 'chain '1e' and resid 80 through 85' Processing helix chain '1K' and resid 6 through 14 removed outlier: 4.933A pdb=" N LEU1K 12 " --> pdb=" O ASN1K 8 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N PHE1K 13 " --> pdb=" O LEU1K 9 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ALA1K 14 " --> pdb=" O LEU1K 10 " (cutoff:3.500A) Processing helix chain '1K' and resid 49 through 54 removed outlier: 4.484A pdb=" N ASP1K 53 " --> pdb=" O GLU1K 49 " (cutoff:3.500A) removed outlier: 5.591A pdb=" N ALA1K 54 " --> pdb=" O ASP1K 50 " (cutoff:3.500A) No H-bonds generated for 'chain '1K' and resid 49 through 54' Processing helix chain '1K' and resid 62 through 95 removed outlier: 4.854A pdb=" N ARG1K 66 " --> pdb=" O THR1K 62 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS1K 87 " --> pdb=" O GLU1K 83 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N MET1K 88 " --> pdb=" O THR1K 84 " (cutoff:3.500A) removed outlier: 5.383A pdb=" N ASP1K 90 " --> pdb=" O LEU1K 86 " (cutoff:3.500A) Proline residue: 1K 91 - end of helix removed outlier: 3.537A pdb=" N ASP1K 94 " --> pdb=" O ASP1K 90 " (cutoff:3.500A) Proline residue: 1K 95 - end of helix Processing helix chain '1K' and resid 100 through 105 removed outlier: 5.404A pdb=" N LEU1K 105 " --> pdb=" O ALA1K 101 " (cutoff:3.500A) Processing helix chain '1K' and resid 115 through 125 removed outlier: 4.035A pdb=" N VAL1K 125 " --> pdb=" O ARG1K 121 " (cutoff:3.500A) Processing helix chain '1K' and resid 153 through 164 Processing helix chain '4C' and resid 59 through 74 removed outlier: 3.937A pdb=" N LYS4C 66 " --> pdb=" O GLU4C 62 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLN4C 74 " --> pdb=" O TYR4C 70 " (cutoff:3.500A) Processing helix chain '4C' and resid 89 through 118 removed outlier: 4.966A pdb=" N ILE4C 93 " --> pdb=" O GLU4C 89 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N ASN4C 105 " --> pdb=" O VAL4C 101 " (cutoff:3.500A) Processing helix chain '4C' and resid 124 through 129 Processing helix chain '4C' and resid 131 through 143 removed outlier: 3.515A pdb=" N GLY4C 143 " --> pdb=" O VAL4C 139 " (cutoff:3.500A) Processing helix chain '4C' and resid 152 through 159 removed outlier: 4.034A pdb=" N ILE4C 158 " --> pdb=" O ASN4C 154 " (cutoff:3.500A) Processing helix chain '4C' and resid 160 through 174 removed outlier: 3.693A pdb=" N THR4C 173 " --> pdb=" O VAL4C 169 " (cutoff:3.500A) Processing helix chain '4C' and resid 180 through 216 Processing helix chain '4C' and resid 217 through 223 Processing helix chain '4C' and resid 224 through 236 removed outlier: 3.604A pdb=" N ALA4C 235 " --> pdb=" O ILE4C 231 " (cutoff:3.500A) Processing helix chain '4C' and resid 237 through 245 removed outlier: 4.436A pdb=" N LYS4C 243 " --> pdb=" O THR4C 239 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N MET4C 244 " --> pdb=" O ASN4C 240 " (cutoff:3.500A) Proline residue: 4C 245 - end of helix Processing helix chain '4C' and resid 246 through 252 removed outlier: 4.247A pdb=" N LEU4C 251 " --> pdb=" O CYS4C 247 " (cutoff:3.500A) Processing helix chain '4C' and resid 272 through 277 removed outlier: 3.840A pdb=" N HIS4C 276 " --> pdb=" O GLY4C 272 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N SER4C 277 " --> pdb=" O TYR4C 273 " (cutoff:3.500A) No H-bonds generated for 'chain '4C' and resid 272 through 277' Processing helix chain '4C' and resid 278 through 283 removed outlier: 5.870A pdb=" N LEU4C 283 " --> pdb=" O ILE4C 279 " (cutoff:3.500A) Processing helix chain '4C' and resid 284 through 309 removed outlier: 3.794A pdb=" N ARG4C 288 " --> pdb=" O PRO4C 284 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N ARG4C 289 " --> pdb=" O PRO4C 285 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N LYS4C 290 " --> pdb=" O ASP4C 286 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ALA4C 291 " --> pdb=" O LEU4C 287 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS4C 298 " --> pdb=" O LEU4C 294 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N PHE4C 308 " --> pdb=" O ARG4C 304 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N HIS4C 309 " --> pdb=" O VAL4C 305 " (cutoff:3.500A) Processing helix chain '4C' and resid 314 through 333 removed outlier: 5.023A pdb=" N GLU4C 333 " --> pdb=" O ASP4C 329 " (cutoff:3.500A) Processing helix chain '4C' and resid 357 through 367 removed outlier: 3.636A pdb=" N LYS4C 361 " --> pdb=" O ARG4C 357 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N LEU4C 366 " --> pdb=" O MET4C 362 " (cutoff:3.500A) Processing helix chain '4C' and resid 373 through 378 removed outlier: 6.362A pdb=" N ARG4C 377 " --> pdb=" O LYS4C 373 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N MET4C 378 " --> pdb=" O GLN4C 374 " (cutoff:3.500A) No H-bonds generated for 'chain '4C' and resid 373 through 378' Processing helix chain '4C' and resid 145 through 151 removed outlier: 3.897A pdb=" N LYS4C 148 " --> pdb=" O SER4C 145 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N CYS4C 149 " --> pdb=" O LEU4C 146 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N ASN4C 151 " --> pdb=" O LYS4C 148 " (cutoff:3.500A) Processing helix chain '41' and resid 2 through 11 removed outlier: 4.138A pdb=" N PHE41 6 " --> pdb=" O LYS41 2 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU41 7 " --> pdb=" O LEU41 3 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU41 10 " --> pdb=" O PHE41 6 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N SER41 11 " --> pdb=" O LEU41 7 " (cutoff:3.500A) Processing helix chain '41' and resid 75 through 81 removed outlier: 4.972A pdb=" N VAL41 81 " --> pdb=" O ASP41 77 " (cutoff:3.500A) Processing helix chain '11' and resid 2 through 11 removed outlier: 4.878A pdb=" N PHE11 6 " --> pdb=" O LYS11 2 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU11 7 " --> pdb=" O LEU11 3 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS11 9 " --> pdb=" O ARG11 5 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU11 10 " --> pdb=" O PHE11 6 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N SER11 11 " --> pdb=" O LEU11 7 " (cutoff:3.500A) Processing helix chain '11' and resid 75 through 81 Processing helix chain '51' and resid 2 through 11 removed outlier: 4.139A pdb=" N PHE51 6 " --> pdb=" O LYS51 2 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU51 7 " --> pdb=" O LEU51 3 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU51 10 " --> pdb=" O PHE51 6 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N SER51 11 " --> pdb=" O LEU51 7 " (cutoff:3.500A) Processing helix chain '51' and resid 75 through 81 removed outlier: 4.971A pdb=" N VAL51 81 " --> pdb=" O ASP51 77 " (cutoff:3.500A) Processing helix chain 'R' and resid 395 through 406 removed outlier: 4.422A pdb=" N ARG R 403 " --> pdb=" O ARG R 399 " (cutoff:3.500A) removed outlier: 5.268A pdb=" N PHE R 404 " --> pdb=" O ALA R 400 " (cutoff:3.500A) Proline residue: R 405 - end of helix Processing helix chain 'R' and resid 431 through 443 removed outlier: 3.914A pdb=" N VAL R 436 " --> pdb=" O PRO R 432 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG R 437 " --> pdb=" O SER R 433 " (cutoff:3.500A) Processing helix chain 'R' and resid 461 through 474 removed outlier: 4.408A pdb=" N VAL R 467 " --> pdb=" O ASN R 463 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU R 473 " --> pdb=" O LYS R 469 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LYS R 474 " --> pdb=" O LYS R 470 " (cutoff:3.500A) Processing helix chain 'R' and resid 370 through 376 removed outlier: 4.089A pdb=" N LEU R 373 " --> pdb=" O ASP R 370 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N LEU R 374 " --> pdb=" O PRO R 371 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLU R 375 " --> pdb=" O SER R 372 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N TRP R 376 " --> pdb=" O LEU R 373 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 370 through 376' Processing helix chain '1f' and resid 6 through 16 removed outlier: 5.828A pdb=" N GLY1f 16 " --> pdb=" O ASN1f 12 " (cutoff:3.500A) Processing helix chain '4e' and resid 16 through 28 Processing helix chain '66' and resid 6 through 16 removed outlier: 3.599A pdb=" N ILE66 16 " --> pdb=" O LEU66 12 " (cutoff:3.500A) Processing helix chain '66' and resid 66 through 71 removed outlier: 5.783A pdb=" N LEU66 71 " --> pdb=" O GLY66 67 " (cutoff:3.500A) Processing helix chain 'X' and resid 101 through 107 removed outlier: 4.221A pdb=" N MET X 107 " --> pdb=" O MET X 103 " (cutoff:3.500A) Processing helix chain '22' and resid 13 through 27 Processing helix chain '22' and resid 29 through 39 removed outlier: 3.536A pdb=" N ASN22 39 " --> pdb=" O SER22 35 " (cutoff:3.500A) Processing helix chain '22' and resid 102 through 107 removed outlier: 4.211A pdb=" N VAL22 106 " --> pdb=" O ARG22 102 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N ILE22 107 " --> pdb=" O GLY22 103 " (cutoff:3.500A) No H-bonds generated for 'chain '22' and resid 102 through 107' Processing helix chain '67' and resid 14 through 19 removed outlier: 4.781A pdb=" N TYR67 18 " --> pdb=" O ASP67 14 " (cutoff:3.500A) Processing helix chain '67' and resid 77 through 82 removed outlier: 3.777A pdb=" N VAL67 81 " --> pdb=" O ARG67 77 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N VAL67 82 " --> pdb=" O GLY67 78 " (cutoff:3.500A) No H-bonds generated for 'chain '67' and resid 77 through 82' Processing helix chain '62' and resid 1 through 11 removed outlier: 3.631A pdb=" N LEU62 10 " --> pdb=" O PHE62 6 " (cutoff:3.500A) Processing helix chain '62' and resid 73 through 78 removed outlier: 4.515A pdb=" N VAL62 77 " --> pdb=" O PRO62 73 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N ASP62 78 " --> pdb=" O ALA62 74 " (cutoff:3.500A) No H-bonds generated for 'chain '62' and resid 73 through 78' Processing helix chain '62' and resid 79 through 95 removed outlier: 3.641A pdb=" N LEU62 91 " --> pdb=" O ARG62 87 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LYS62 94 " --> pdb=" O ALA62 90 " (cutoff:3.500A) Processing helix chain '2B' and resid 19 through 32 Processing helix chain '2B' and resid 58 through 69 removed outlier: 3.891A pdb=" N SER2B 62 " --> pdb=" O GLU2B 58 " (cutoff:3.500A) Processing helix chain '2B' and resid 88 through 94 removed outlier: 3.727A pdb=" N SER2B 92 " --> pdb=" O SER2B 88 " (cutoff:3.500A) Processing helix chain '53' and resid 4 through 14 removed outlier: 3.691A pdb=" N GLU53 14 " --> pdb=" O LEU53 10 " (cutoff:3.500A) Processing helix chain '53' and resid 64 through 69 removed outlier: 3.870A pdb=" N ILE53 68 " --> pdb=" O ARG53 64 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ARG53 69 " --> pdb=" O GLY53 65 " (cutoff:3.500A) No H-bonds generated for 'chain '53' and resid 64 through 69' Processing helix chain '53' and resid 74 through 81 removed outlier: 4.379A pdb=" N LYS53 78 " --> pdb=" O PRO53 74 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ASN53 79 " --> pdb=" O ASP53 75 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ALA53 80 " --> pdb=" O MET53 76 " (cutoff:3.500A) Proline residue: 53 81 - end of helix No H-bonds generated for 'chain '53' and resid 74 through 81' Processing helix chain 'A2' and resid 65 through 76 removed outlier: 3.841A pdb=" N TYRA2 69 " --> pdb=" O ASNA2 65 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEUA2 70 " --> pdb=" O GLUA2 66 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALAA2 71 " --> pdb=" O GLYA2 67 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HISA2 72 " --> pdb=" O SERA2 68 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N GLNA2 74 " --> pdb=" O LEUA2 70 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N GLYA2 75 " --> pdb=" O ALAA2 71 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N LYSA2 76 " --> pdb=" O HISA2 72 " (cutoff:3.500A) Processing helix chain 'A2' and resid 77 through 85 Processing helix chain 'A2' and resid 104 through 110 removed outlier: 3.502A pdb=" N VALA2 110 " --> pdb=" O VALA2 106 " (cutoff:3.500A) Processing helix chain 'B2' and resid 461 through 470 removed outlier: 5.896A pdb=" N ALAB2 470 " --> pdb=" O LYSB2 466 " (cutoff:3.500A) Processing helix chain 'B2' and resid 478 through 483 removed outlier: 3.696A pdb=" N ALAB2 482 " --> pdb=" O HISB2 478 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N GLNB2 483 " --> pdb=" O ASPB2 479 " (cutoff:3.500A) No H-bonds generated for 'chain 'B2' and resid 478 through 483' Processing helix chain 'B2' and resid 484 through 494 Processing helix chain 'B2' and resid 525 through 532 removed outlier: 4.206A pdb=" N THRB2 531 " --> pdb=" O PHEB2 527 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N GLYB2 532 " --> pdb=" O ILEB2 528 " (cutoff:3.500A) Processing helix chain 'B2' and resid 533 through 548 removed outlier: 4.063A pdb=" N GLNB2 546 " --> pdb=" O GLUB2 542 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYSB2 547 " --> pdb=" O LYSB2 543 " (cutoff:3.500A) removed outlier: 6.022A pdb=" N THRB2 548 " --> pdb=" O GLUB2 544 " (cutoff:3.500A) Processing helix chain 'B2' and resid 549 through 559 removed outlier: 3.729A pdb=" N LYSB2 556 " --> pdb=" O LYSB2 552 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VALB2 557 " --> pdb=" O METB2 553 " (cutoff:3.500A) Proline residue: B2 559 - end of helix Processing helix chain 'B2' and resid 567 through 576 removed outlier: 4.432A pdb=" N LEUB2 571 " --> pdb=" O ASPB2 567 " (cutoff:3.500A) Processing helix chain 'B2' and resid 594 through 599 removed outlier: 4.916A pdb=" N THRB2 599 " --> pdb=" O LYSB2 595 " (cutoff:3.500A) Processing helix chain 'B2' and resid 610 through 618 Processing helix chain 'B2' and resid 624 through 629 Proline residue: B2 629 - end of helix Processing helix chain 'B2' and resid 632 through 640 Processing helix chain '2f' and resid 6 through 15 Processing helix chain '4f' and resid 6 through 15 Processing helix chain '5C' and resid 115 through 126 removed outlier: 3.848A pdb=" N ASP5C 124 " --> pdb=" O ALA5C 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASN5C 125 " --> pdb=" O ASP5C 121 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N SER5C 126 " --> pdb=" O LEU5C 122 " (cutoff:3.500A) Processing helix chain '5C' and resid 141 through 154 Processing helix chain '5C' and resid 171 through 178 Processing helix chain '5C' and resid 208 through 222 removed outlier: 3.655A pdb=" N SER5C 212 " --> pdb=" O HIS5C 208 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N ASP5C 213 " --> pdb=" O VAL5C 209 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N GLU5C 214 " --> pdb=" O ASN5C 210 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL5C 215 " --> pdb=" O PHE5C 211 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ILE5C 221 " --> pdb=" O ALA5C 217 " (cutoff:3.500A) Processing helix chain '5C' and resid 236 through 250 removed outlier: 3.594A pdb=" N ARG5C 250 " --> pdb=" O ALA5C 246 " (cutoff:3.500A) Processing helix chain '5C' and resid 259 through 265 removed outlier: 4.155A pdb=" N LEU5C 263 " --> pdb=" O LYS5C 259 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE5C 264 " --> pdb=" O ILE5C 260 " (cutoff:3.500A) Processing helix chain '5C' and resid 270 through 293 Processing helix chain '5C' and resid 319 through 331 removed outlier: 3.540A pdb=" N TYR5C 327 " --> pdb=" O PHE5C 323 " (cutoff:3.500A) Processing helix chain '5C' and resid 335 through 344 removed outlier: 4.692A pdb=" N TRP5C 344 " --> pdb=" O ALA5C 340 " (cutoff:3.500A) Processing helix chain '5C' and resid 367 through 386 removed outlier: 3.673A pdb=" N LEU5C 374 " --> pdb=" O VAL5C 370 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLU5C 375 " --> pdb=" O GLU5C 371 " (cutoff:3.500A) Proline residue: 5C 376 - end of helix Processing helix chain '5C' and resid 391 through 400 removed outlier: 3.771A pdb=" N THR5C 395 " --> pdb=" O SER5C 391 " (cutoff:3.500A) Processing helix chain '5C' and resid 404 through 410 removed outlier: 3.623A pdb=" N LYS5C 409 " --> pdb=" O LYS5C 405 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LEU5C 410 " --> pdb=" O GLU5C 406 " (cutoff:3.500A) Processing helix chain '5C' and resid 411 through 425 Processing helix chain '5C' and resid 427 through 437 removed outlier: 3.510A pdb=" N VAL5C 431 " --> pdb=" O PHE5C 427 " (cutoff:3.500A) Processing helix chain '5C' and resid 440 through 452 removed outlier: 6.567A pdb=" N GLY5C 444 " --> pdb=" O SER5C 440 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N LYS5C 446 " --> pdb=" O LYS5C 442 " (cutoff:3.500A) Proline residue: 5C 447 - end of helix Processing helix chain '5C' and resid 459 through 468 removed outlier: 3.733A pdb=" N ALA5C 464 " --> pdb=" O ASP5C 460 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N CYS5C 468 " --> pdb=" O ALA5C 464 " (cutoff:3.500A) Processing helix chain '5C' and resid 555 through 560 removed outlier: 4.660A pdb=" N ILE5C 559 " --> pdb=" O VAL5C 555 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N VAL5C 560 " --> pdb=" O ASP5C 556 " (cutoff:3.500A) No H-bonds generated for 'chain '5C' and resid 555 through 560' Processing helix chain '5C' and resid 596 through 615 removed outlier: 4.064A pdb=" N LEU5C 600 " --> pdb=" O ASN5C 596 " (cutoff:3.500A) Proline residue: 5C 601 - end of helix Proline residue: 5C 615 - end of helix Processing helix chain '5C' and resid 633 through 646 Processing helix chain '5C' and resid 695 through 703 Processing helix chain '5C' and resid 710 through 721 Processing helix chain '5C' and resid 725 through 732 removed outlier: 3.916A pdb=" N SER5C 731 " --> pdb=" O LEU5C 727 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE5C 732 " --> pdb=" O ALA5C 728 " (cutoff:3.500A) Processing helix chain '5C' and resid 755 through 777 removed outlier: 3.954A pdb=" N VAL5C 762 " --> pdb=" O LEU5C 758 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N ASP5C 764 " --> pdb=" O GLY5C 760 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N SER5C 765 " --> pdb=" O SER5C 761 " (cutoff:3.500A) Processing helix chain '5C' and resid 799 through 804 removed outlier: 3.606A pdb=" N ARG5C 803 " --> pdb=" O GLU5C 799 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLY5C 804 " --> pdb=" O PRO5C 800 " (cutoff:3.500A) No H-bonds generated for 'chain '5C' and resid 799 through 804' Processing helix chain '5C' and resid 806 through 824 Proline residue: 5C 810 - end of helix removed outlier: 4.614A pdb=" N THR5C 824 " --> pdb=" O PHE5C 820 " (cutoff:3.500A) Processing helix chain '5C' and resid 842 through 854 removed outlier: 3.647A pdb=" N ARG5C 852 " --> pdb=" O THR5C 848 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ARG5C 853 " --> pdb=" O VAL5C 849 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG5C 854 " --> pdb=" O LEU5C 850 " (cutoff:3.500A) Processing helix chain '5C' and resid 876 through 881 removed outlier: 4.680A pdb=" N PHE5C 881 " --> pdb=" O ALA5C 877 " (cutoff:3.500A) Processing helix chain '5C' and resid 882 through 892 Processing helix chain '5C' and resid 928 through 942 removed outlier: 3.535A pdb=" N ILE5C 935 " --> pdb=" O ARG5C 931 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N THR5C 937 " --> pdb=" O PHE5C 933 " (cutoff:3.500A) Processing helix chain '5X' and resid 165 through 203 removed outlier: 4.138A pdb=" N GLY5X 202 " --> pdb=" O PHE5X 198 " (cutoff:3.500A) Processing helix chain '5X' and resid 241 through 255 Processing helix chain '5X' and resid 277 through 282 removed outlier: 4.167A pdb=" N ASP5X 281 " --> pdb=" O ASP5X 277 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N THR5X 282 " --> pdb=" O ALA5X 278 " (cutoff:3.500A) No H-bonds generated for 'chain '5X' and resid 277 through 282' Processing helix chain '5X' and resid 287 through 293 removed outlier: 3.591A pdb=" N GLU5X 292 " --> pdb=" O PRO5X 288 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ARG5X 293 " --> pdb=" O LEU5X 289 " (cutoff:3.500A) Processing helix chain '5X' and resid 308 through 316 Processing helix chain '5X' and resid 318 through 328 Processing helix chain '5X' and resid 329 through 355 removed outlier: 3.748A pdb=" N ARG5X 355 " --> pdb=" O ARG5X 351 " (cutoff:3.500A) Processing helix chain '5X' and resid 356 through 361 removed outlier: 3.869A pdb=" N LYS5X 360 " --> pdb=" O HIS5X 356 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N LYS5X 361 " --> pdb=" O TRP5X 357 " (cutoff:3.500A) No H-bonds generated for 'chain '5X' and resid 356 through 361' Processing helix chain '5X' and resid 366 through 378 Processing helix chain '5X' and resid 392 through 397 removed outlier: 5.104A pdb=" N SER5X 397 " --> pdb=" O TRP5X 393 " (cutoff:3.500A) Processing helix chain '5X' and resid 399 through 410 Processing helix chain '5X' and resid 415 through 428 Proline residue: 5X 423 - end of helix removed outlier: 3.610A pdb=" N ASN5X 428 " --> pdb=" O ILE5X 424 " (cutoff:3.500A) Processing helix chain '5X' and resid 440 through 456 Proline residue: 5X 448 - end of helix Processing helix chain '5X' and resid 457 through 463 removed outlier: 5.826A pdb=" N GLU5X 463 " --> pdb=" O ILE5X 459 " (cutoff:3.500A) Processing helix chain '5X' and resid 477 through 493 Processing helix chain '5X' and resid 507 through 518 removed outlier: 3.621A pdb=" N ARG5X 516 " --> pdb=" O GLY5X 512 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N MET5X 517 " --> pdb=" O PHE5X 513 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N GLY5X 518 " --> pdb=" O ARG5X 514 " (cutoff:3.500A) Processing helix chain '5X' and resid 525 through 536 Processing helix chain '5X' and resid 550 through 558 Processing helix chain '5X' and resid 559 through 571 removed outlier: 3.796A pdb=" N HIS5X 569 " --> pdb=" O LYS5X 565 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N MET5X 570 " --> pdb=" O ILE5X 566 " (cutoff:3.500A) Proline residue: 5X 571 - end of helix Processing helix chain '5X' and resid 579 through 585 removed outlier: 4.573A pdb=" N GLU5X 583 " --> pdb=" O THR5X 579 " (cutoff:3.500A) Proline residue: 5X 585 - end of helix Processing helix chain '5X' and resid 586 through 595 removed outlier: 4.337A pdb=" N GLY5X 595 " --> pdb=" O ASN5X 591 " (cutoff:3.500A) Processing helix chain '5X' and resid 610 through 621 Processing helix chain '5X' and resid 634 through 639 removed outlier: 3.991A pdb=" N ARG5X 638 " --> pdb=" O LYS5X 634 " (cutoff:3.500A) Processing helix chain '5X' and resid 647 through 662 removed outlier: 3.889A pdb=" N LYS5X 651 " --> pdb=" O SER5X 647 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ARG5X 652 " --> pdb=" O GLU5X 648 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N LYS5X 653 " --> pdb=" O SER5X 649 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLY5X 662 " --> pdb=" O ILE5X 658 " (cutoff:3.500A) Processing helix chain '5X' and resid 673 through 688 Processing helix chain '5X' and resid 703 through 713 removed outlier: 3.723A pdb=" N LEU5X 707 " --> pdb=" O ARG5X 703 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASN5X 709 " --> pdb=" O PHE5X 705 " (cutoff:3.500A) Processing helix chain '5X' and resid 744 through 756 removed outlier: 3.833A pdb=" N ARG5X 754 " --> pdb=" O HIS5X 750 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N THR5X 755 " --> pdb=" O ARG5X 751 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N GLY5X 756 " --> pdb=" O ILE5X 752 " (cutoff:3.500A) Processing helix chain '5X' and resid 772 through 787 removed outlier: 3.611A pdb=" N PHE5X 776 " --> pdb=" O ASP5X 772 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N TYR5X 777 " --> pdb=" O SER5X 773 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N GLU5X 778 " --> pdb=" O ALA5X 774 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N SER5X 786 " --> pdb=" O ALA5X 782 " (cutoff:3.500A) Proline residue: 5X 787 - end of helix Processing helix chain '5X' and resid 792 through 798 removed outlier: 3.728A pdb=" N HIS5X 798 " --> pdb=" O GLU5X 794 " (cutoff:3.500A) Processing helix chain '42' and resid 22 through 27 removed outlier: 4.392A pdb=" N THR42 26 " --> pdb=" O GLU42 22 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLY42 27 " --> pdb=" O GLU42 23 " (cutoff:3.500A) No H-bonds generated for 'chain '42' and resid 22 through 27' Processing helix chain '42' and resid 29 through 39 removed outlier: 3.739A pdb=" N LYS42 37 " --> pdb=" O THR42 33 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ASN42 38 " --> pdb=" O GLN42 34 " (cutoff:3.500A) Processing helix chain '42' and resid 102 through 107 removed outlier: 4.396A pdb=" N VAL42 106 " --> pdb=" O ARG42 102 " (cutoff:3.500A) removed outlier: 6.138A pdb=" N ILE42 107 " --> pdb=" O GLY42 103 " (cutoff:3.500A) No H-bonds generated for 'chain '42' and resid 102 through 107' Processing helix chain '1b' and resid 6 through 13 removed outlier: 3.634A pdb=" N LEU1b 10 " --> pdb=" O SER1b 6 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N HIS1b 12 " --> pdb=" O LYS1b 8 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE1b 13 " --> pdb=" O MET1b 9 " (cutoff:3.500A) Processing helix chain '1b' and resid 73 through 78 removed outlier: 3.835A pdb=" N LEU1b 77 " --> pdb=" O ARG1b 73 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N VAL1b 78 " --> pdb=" O GLY1b 74 " (cutoff:3.500A) No H-bonds generated for 'chain '1b' and resid 73 through 78' Processing helix chain 'B5' and resid 12 through 18 Processing helix chain 'B5' and resid 27 through 47 removed outlier: 5.129A pdb=" N PHEB5 47 " --> pdb=" O TYRB5 43 " (cutoff:3.500A) Processing helix chain 'B5' and resid 48 through 58 removed outlier: 3.826A pdb=" N GLUB5 57 " --> pdb=" O PHEB5 53 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ASNB5 58 " --> pdb=" O ALAB5 54 " (cutoff:3.500A) Processing helix chain 'B5' and resid 60 through 73 removed outlier: 3.516A pdb=" N LYSB5 71 " --> pdb=" O ASNB5 67 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N LEUB5 73 " --> pdb=" O METB5 69 " (cutoff:3.500A) Processing helix chain '1A' and resid 22 through 35 Processing helix chain '1A' and resid 61 through 73 Processing helix chain '1A' and resid 91 through 99 Processing helix chain 'S' and resid 554 through 564 removed outlier: 5.455A pdb=" N GLY S 564 " --> pdb=" O CYS S 560 " (cutoff:3.500A) Processing helix chain 'S' and resid 565 through 570 removed outlier: 6.997A pdb=" N TYR S 569 " --> pdb=" O GLU S 565 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N GLY S 570 " --> pdb=" O ILE S 566 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 565 through 570' Processing helix chain 'S' and resid 637 through 649 removed outlier: 5.293A pdb=" N ALA S 641 " --> pdb=" O GLY S 637 " (cutoff:3.500A) Processing helix chain 'S' and resid 721 through 735 Processing helix chain 'S' and resid 739 through 759 removed outlier: 4.263A pdb=" N MET S 759 " --> pdb=" O LEU S 755 " (cutoff:3.500A) Processing helix chain 'S' and resid 766 through 774 Processing helix chain '5f' and resid 6 through 15 removed outlier: 3.575A pdb=" N THR5f 15 " --> pdb=" O LEU5f 11 " (cutoff:3.500A) Processing helix chain '5J' and resid 19 through 24 removed outlier: 4.723A pdb=" N ARG5J 23 " --> pdb=" O PRO5J 19 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N GLY5J 24 " --> pdb=" O GLY5J 20 " (cutoff:3.500A) No H-bonds generated for 'chain '5J' and resid 19 through 24' Processing helix chain '5J' and resid 74 through 79 removed outlier: 5.256A pdb=" N ASP5J 79 " --> pdb=" O ASP5J 75 " (cutoff:3.500A) Processing helix chain '5J' and resid 95 through 115 removed outlier: 4.149A pdb=" N ARG5J 115 " --> pdb=" O ARG5J 111 " (cutoff:3.500A) Processing helix chain '5J' and resid 116 through 135 Processing helix chain '5J' and resid 137 through 152 removed outlier: 5.791A pdb=" N ASP5J 144 " --> pdb=" O GLN5J 140 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N LEU5J 145 " --> pdb=" O GLN5J 141 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLU5J 151 " --> pdb=" O ARG5J 147 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N VAL5J 152 " --> pdb=" O LYS5J 148 " (cutoff:3.500A) Processing helix chain '5J' and resid 153 through 160 removed outlier: 3.670A pdb=" N TRP5J 157 " --> pdb=" O THR5J 153 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N LEU5J 158 " --> pdb=" O GLU5J 154 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N SER5J 159 " --> pdb=" O GLU5J 155 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ILE5J 160 " --> pdb=" O GLU5J 156 " (cutoff:3.500A) No H-bonds generated for 'chain '5J' and resid 153 through 160' Processing helix chain '5J' and resid 239 through 261 removed outlier: 4.268A pdb=" N ILE5J 243 " --> pdb=" O ASP5J 239 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLY5J 244 " --> pdb=" O MET5J 240 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N SER5J 261 " --> pdb=" O GLN5J 257 " (cutoff:3.500A) Processing helix chain '5J' and resid 269 through 281 removed outlier: 3.676A pdb=" N ILE5J 281 " --> pdb=" O LEU5J 277 " (cutoff:3.500A) Processing helix chain '5J' and resid 287 through 306 Proline residue: 5J 306 - end of helix Processing helix chain '5J' and resid 308 through 323 removed outlier: 3.757A pdb=" N TRP5J 312 " --> pdb=" O HIS5J 308 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N GLY5J 323 " --> pdb=" O GLU5J 319 " (cutoff:3.500A) Processing helix chain '5J' and resid 324 through 340 removed outlier: 4.246A pdb=" N ALA5J 328 " --> pdb=" O LYS5J 324 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLU5J 337 " --> pdb=" O MET5J 333 " (cutoff:3.500A) Proline residue: 5J 340 - end of helix Processing helix chain '5J' and resid 342 through 354 Proline residue: 5J 354 - end of helix Processing helix chain '5J' and resid 355 through 369 removed outlier: 4.007A pdb=" N ALA5J 360 " --> pdb=" O ASP5J 356 " (cutoff:3.500A) Processing helix chain '5J' and resid 372 through 383 removed outlier: 4.213A pdb=" N GLU5J 383 " --> pdb=" O ALA5J 379 " (cutoff:3.500A) Processing helix chain '5J' and resid 385 through 401 Proline residue: 5J 401 - end of helix Processing helix chain '5J' and resid 403 through 415 removed outlier: 4.233A pdb=" N LEU5J 413 " --> pdb=" O ALA5J 409 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLU5J 414 " --> pdb=" O ALA5J 410 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N GLU5J 415 " --> pdb=" O VAL5J 411 " (cutoff:3.500A) Processing helix chain '5J' and resid 416 through 430 removed outlier: 3.627A pdb=" N ARG5J 425 " --> pdb=" O ILE5J 421 " (cutoff:3.500A) Processing helix chain '5J' and resid 433 through 445 removed outlier: 3.776A pdb=" N TRP5J 437 " --> pdb=" O SER5J 433 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N THR5J 445 " --> pdb=" O ALA5J 441 " (cutoff:3.500A) Processing helix chain '5J' and resid 446 through 460 removed outlier: 4.143A pdb=" N LYS5J 451 " --> pdb=" O GLU5J 447 " (cutoff:3.500A) Processing helix chain '5J' and resid 463 through 478 removed outlier: 4.754A pdb=" N TRP5J 467 " --> pdb=" O ASP5J 463 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N GLY5J 478 " --> pdb=" O GLU5J 474 " (cutoff:3.500A) Processing helix chain '5J' and resid 481 through 498 removed outlier: 4.354A pdb=" N LYS5J 485 " --> pdb=" O GLN5J 481 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR5J 492 " --> pdb=" O ASP5J 488 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N SER5J 493 " --> pdb=" O ARG5J 489 " (cutoff:3.500A) Processing helix chain '5J' and resid 502 through 517 removed outlier: 6.344A pdb=" N TRP5J 506 " --> pdb=" O ASN5J 502 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N ILE5J 507 " --> pdb=" O ARG5J 503 " (cutoff:3.500A) Processing helix chain '5J' and resid 518 through 533 removed outlier: 3.590A pdb=" N CYS5J 522 " --> pdb=" O SER5J 518 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY5J 533 " --> pdb=" O VAL5J 529 " (cutoff:3.500A) Processing helix chain '5J' and resid 536 through 554 Processing helix chain '5J' and resid 555 through 571 removed outlier: 5.043A pdb=" N ALA5J 559 " --> pdb=" O ALA5J 555 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N PHE5J 570 " --> pdb=" O ALA5J 566 " (cutoff:3.500A) Proline residue: 5J 571 - end of helix Processing helix chain '5J' and resid 573 through 587 removed outlier: 3.932A pdb=" N TRP5J 577 " --> pdb=" O LYS5J 573 " (cutoff:3.500A) Processing helix chain '5J' and resid 590 through 604 removed outlier: 3.739A pdb=" N GLU5J 594 " --> pdb=" O ARG5J 590 " (cutoff:3.500A) Processing helix chain '5J' and resid 607 through 621 Processing helix chain '5J' and resid 624 through 638 removed outlier: 3.777A pdb=" N ARG5J 628 " --> pdb=" O VAL5J 624 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N SER5J 629 " --> pdb=" O PRO5J 625 " (cutoff:3.500A) Processing helix chain '5J' and resid 642 through 656 removed outlier: 5.147A pdb=" N LEU5J 646 " --> pdb=" O GLU5J 642 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASN5J 655 " --> pdb=" O LEU5J 651 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ASP5J 656 " --> pdb=" O GLU5J 652 " (cutoff:3.500A) Processing helix chain '5J' and resid 657 through 672 removed outlier: 4.152A pdb=" N ALA5J 661 " --> pdb=" O GLU5J 657 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU5J 665 " --> pdb=" O ALA5J 661 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ALA5J 672 " --> pdb=" O ALA5J 668 " (cutoff:3.500A) Processing helix chain '5J' and resid 674 through 689 removed outlier: 4.186A pdb=" N PHE5J 678 " --> pdb=" O THR5J 674 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N GLN5J 688 " --> pdb=" O LEU5J 684 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ASP5J 689 " --> pdb=" O GLU5J 685 " (cutoff:3.500A) Processing helix chain '5J' and resid 691 through 706 removed outlier: 3.728A pdb=" N CYS5J 698 " --> pdb=" O ALA5J 694 " (cutoff:3.500A) Processing helix chain '5J' and resid 708 through 723 removed outlier: 3.972A pdb=" N TRP5J 712 " --> pdb=" O PHE5J 708 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N GLU5J 723 " --> pdb=" O GLU5J 719 " (cutoff:3.500A) Processing helix chain '5J' and resid 725 through 739 Processing helix chain '5J' and resid 742 through 757 removed outlier: 3.552A pdb=" N TRP5J 746 " --> pdb=" O SER5J 742 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N GLY5J 757 " --> pdb=" O GLU5J 753 " (cutoff:3.500A) Processing helix chain '5J' and resid 758 through 774 Proline residue: 5J 774 - end of helix Processing helix chain '5J' and resid 776 through 791 removed outlier: 3.662A pdb=" N TRP5J 780 " --> pdb=" O ASN5J 776 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU5J 782 " --> pdb=" O GLY5J 778 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLY5J 791 " --> pdb=" O GLU5J 787 " (cutoff:3.500A) Processing helix chain '5J' and resid 792 through 808 removed outlier: 3.683A pdb=" N GLU5J 806 " --> pdb=" O LYS5J 802 " (cutoff:3.500A) Proline residue: 5J 808 - end of helix Processing helix chain '5J' and resid 810 through 821 removed outlier: 3.572A pdb=" N TRP5J 814 " --> pdb=" O SER5J 810 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N PHE5J 819 " --> pdb=" O SER5J 815 " (cutoff:3.500A) Processing helix chain '5J' and resid 822 through 837 removed outlier: 5.062A pdb=" N ARG5J 827 " --> pdb=" O ARG5J 823 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N THR5J 828 " --> pdb=" O PRO5J 824 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N VAL5J 831 " --> pdb=" O ARG5J 827 " (cutoff:3.500A) Processing helix chain '5J' and resid 840 through 855 Processing helix chain '5J' and resid 856 through 872 removed outlier: 4.015A pdb=" N GLU5J 862 " --> pdb=" O THR5J 858 " (cutoff:3.500A) Processing helix chain '5J' and resid 874 through 888 removed outlier: 3.975A pdb=" N TRP5J 878 " --> pdb=" O LEU5J 874 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N PHE5J 881 " --> pdb=" O ALA5J 877 " (cutoff:3.500A) Processing helix chain '5J' and resid 890 through 905 removed outlier: 3.570A pdb=" N GLN5J 894 " --> pdb=" O THR5J 890 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N CYS5J 901 " --> pdb=" O VAL5J 897 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLU5J 902 " --> pdb=" O ARG5J 898 " (cutoff:3.500A) Processing helix chain '5J' and resid 909 through 919 removed outlier: 3.649A pdb=" N ASP5J 918 " --> pdb=" O ALA5J 914 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N ILE5J 919 " --> pdb=" O VAL5J 915 " (cutoff:3.500A) Processing helix chain '5J' and resid 925 through 937 removed outlier: 3.821A pdb=" N ILE5J 937 " --> pdb=" O VAL5J 933 " (cutoff:3.500A) Processing helix chain '4D' and resid 15 through 33 Processing helix chain '4D' and resid 38 through 49 Processing helix chain '4D' and resid 63 through 77 removed outlier: 3.902A pdb=" N HIS4D 68 " --> pdb=" O GLU4D 64 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N LEU4D 69 " --> pdb=" O ILE4D 65 " (cutoff:3.500A) Proline residue: 4D 70 - end of helix removed outlier: 3.674A pdb=" N ASN4D 77 " --> pdb=" O CYS4D 73 " (cutoff:3.500A) Processing helix chain '4D' and resid 85 through 94 Processing helix chain '4D' and resid 112 through 128 removed outlier: 3.810A pdb=" N ARG4D 125 " --> pdb=" O GLN4D 121 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU4D 126 " --> pdb=" O SER4D 122 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N LEU4D 127 " --> pdb=" O ILE4D 123 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N VAL4D 128 " --> pdb=" O GLU4D 124 " (cutoff:3.500A) Processing helix chain '63' and resid 16 through 26 removed outlier: 3.532A pdb=" N LEU63 23 " --> pdb=" O ASP63 19 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N SER63 24 " --> pdb=" O LEU63 20 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LEU63 25 " --> pdb=" O ILE63 21 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N ASP63 26 " --> pdb=" O ARG63 22 " (cutoff:3.500A) Processing helix chain '63' and resid 88 through 93 removed outlier: 4.187A pdb=" N VAL63 92 " --> pdb=" O ARG63 88 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N VAL63 93 " --> pdb=" O GLY63 89 " (cutoff:3.500A) No H-bonds generated for 'chain '63' and resid 88 through 93' Processing helix chain '2b' and resid 7 through 13 removed outlier: 4.218A pdb=" N GLN2b 11 " --> pdb=" O SER2b 7 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N HIS2b 12 " --> pdb=" O LYS2b 8 " (cutoff:3.500A) Processing helix chain '2b' and resid 73 through 78 removed outlier: 3.912A pdb=" N LEU2b 77 " --> pdb=" O ARG2b 73 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N VAL2b 78 " --> pdb=" O GLY2b 74 " (cutoff:3.500A) No H-bonds generated for 'chain '2b' and resid 73 through 78' Processing helix chain 'B3' and resid 189 through 196 removed outlier: 3.563A pdb=" N ASPB3 195 " --> pdb=" O GLUB3 191 " (cutoff:3.500A) Proline residue: B3 196 - end of helix Processing helix chain 'B3' and resid 198 through 204 removed outlier: 4.087A pdb=" N ALAB3 202 " --> pdb=" O GLYB3 198 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N THRB3 204 " --> pdb=" O ALAB3 200 " (cutoff:3.500A) Processing helix chain 'B3' and resid 808 through 828 removed outlier: 6.064A pdb=" N ALAB3 827 " --> pdb=" O METB3 823 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLYB3 828 " --> pdb=" O VALB3 824 " (cutoff:3.500A) Processing helix chain 'B3' and resid 835 through 845 removed outlier: 4.637A pdb=" N ALAB3 839 " --> pdb=" O ALAB3 835 " (cutoff:3.500A) Processing helix chain 'B3' and resid 848 through 853 Processing helix chain 'B3' and resid 1134 through 1152 removed outlier: 4.116A pdb=" N SERB31150 " --> pdb=" O METB31146 " (cutoff:3.500A) Processing helix chain 'B3' and resid 1159 through 1166 removed outlier: 4.449A pdb=" N TYRB31166 " --> pdb=" O SERB31162 " (cutoff:3.500A) Processing helix chain 'B3' and resid 1175 through 1185 removed outlier: 3.806A pdb=" N GLNB31181 " --> pdb=" O ASPB31177 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N PHEB31182 " --> pdb=" O LEUB31178 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N ASNB31183 " --> pdb=" O CYSB31179 " (cutoff:3.500A) removed outlier: 5.097A pdb=" N SERB31184 " --> pdb=" O GLUB31180 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N METB31185 " --> pdb=" O GLNB31181 " (cutoff:3.500A) Processing helix chain 'B3' and resid 1186 through 1198 Processing helix chain 'B3' and resid 1200 through 1214 removed outlier: 4.004A pdb=" N ILEB31211 " --> pdb=" O LYSB31207 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ARGB31212 " --> pdb=" O LEUB31208 " (cutoff:3.500A) Processing helix chain '1g' and resid 63 through 68 removed outlier: 3.883A pdb=" N ILE1g 67 " --> pdb=" O ARG1g 63 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N ILE1g 68 " --> pdb=" O GLY1g 64 " (cutoff:3.500A) No H-bonds generated for 'chain '1g' and resid 63 through 68' Processing helix chain '2g' and resid 63 through 68 removed outlier: 3.974A pdb=" N ILE2g 67 " --> pdb=" O ARG2g 63 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N ILE2g 68 " --> pdb=" O GLY2g 64 " (cutoff:3.500A) No H-bonds generated for 'chain '2g' and resid 63 through 68' Processing helix chain '23' and resid 4 through 14 Processing helix chain '23' and resid 64 through 69 removed outlier: 3.633A pdb=" N ILE23 68 " --> pdb=" O ARG23 64 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N ARG23 69 " --> pdb=" O GLY23 65 " (cutoff:3.500A) No H-bonds generated for 'chain '23' and resid 64 through 69' Processing helix chain '23' and resid 74 through 79 removed outlier: 4.602A pdb=" N LYS23 78 " --> pdb=" O PRO23 74 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N ASN23 79 " --> pdb=" O ASP23 75 " (cutoff:3.500A) No H-bonds generated for 'chain '23' and resid 74 through 79' Processing helix chain '5b' and resid 6 through 13 removed outlier: 3.939A pdb=" N LEU5b 10 " --> pdb=" O SER5b 6 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N HIS5b 12 " --> pdb=" O LYS5b 8 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE5b 13 " --> pdb=" O MET5b 9 " (cutoff:3.500A) Processing helix chain '5b' and resid 73 through 78 removed outlier: 4.003A pdb=" N LEU5b 77 " --> pdb=" O ARG5b 73 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N VAL5b 78 " --> pdb=" O GLY5b 74 " (cutoff:3.500A) No H-bonds generated for 'chain '5b' and resid 73 through 78' Processing helix chain '68' and resid 43 through 48 removed outlier: 6.345A pdb=" N SER68 47 " --> pdb=" O GLU68 43 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N SER68 48 " --> pdb=" O ARG68 44 " (cutoff:3.500A) No H-bonds generated for 'chain '68' and resid 43 through 48' Processing helix chain '68' and resid 50 through 55 removed outlier: 4.212A pdb=" N VAL68 55 " --> pdb=" O GLY68 51 " (cutoff:3.500A) Processing helix chain '68' and resid 63 through 68 removed outlier: 5.682A pdb=" N ALA68 68 " --> pdb=" O GLY68 64 " (cutoff:3.500A) Processing helix chain '43' and resid 4 through 14 removed outlier: 3.782A pdb=" N GLU43 14 " --> pdb=" O LEU43 10 " (cutoff:3.500A) Processing helix chain '43' and resid 64 through 69 removed outlier: 5.758A pdb=" N ARG43 69 " --> pdb=" O GLY43 65 " (cutoff:3.500A) Processing helix chain '43' and resid 74 through 79 removed outlier: 4.472A pdb=" N LYS43 78 " --> pdb=" O PRO43 74 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ASN43 79 " --> pdb=" O ASP43 75 " (cutoff:3.500A) No H-bonds generated for 'chain '43' and resid 74 through 79' Processing helix chain '5A' and resid 26 through 45 removed outlier: 3.910A pdb=" N LEU5A 30 " --> pdb=" O SER5A 26 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LYS5A 33 " --> pdb=" O LYS5A 29 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA5A 34 " --> pdb=" O LEU5A 30 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N LYS5A 43 " --> pdb=" O GLN5A 39 " (cutoff:3.500A) Processing helix chain '5A' and resid 62 through 73 removed outlier: 4.133A pdb=" N VAL5A 66 " --> pdb=" O PRO5A 62 " (cutoff:3.500A) Processing helix chain '5A' and resid 84 through 106 removed outlier: 4.209A pdb=" N TYR5A 88 " --> pdb=" O ASP5A 84 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS5A 93 " --> pdb=" O LEU5A 89 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N TYR5A 94 " --> pdb=" O GLY5A 90 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N MET5A 95 " --> pdb=" O ALA5A 91 " (cutoff:3.500A) Proline residue: 5A 96 - end of helix removed outlier: 3.668A pdb=" N MET5A 106 " --> pdb=" O LEU5A 102 " (cutoff:3.500A) Processing helix chain '5A' and resid 136 through 159 removed outlier: 4.790A pdb=" N ARG5A 159 " --> pdb=" O LYS5A 155 " (cutoff:3.500A) Processing helix chain '5A' and resid 231 through 247 removed outlier: 5.324A pdb=" N GLN5A 244 " --> pdb=" O ARG5A 240 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N LEU5A 245 " --> pdb=" O LEU5A 241 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU5A 246 " --> pdb=" O ALA5A 242 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N THR5A 247 " --> pdb=" O ASN5A 243 " (cutoff:3.500A) Processing helix chain '5A' and resid 259 through 270 Processing helix chain '5A' and resid 287 through 292 removed outlier: 6.769A pdb=" N ASP5A 292 " --> pdb=" O LEU5A 288 " (cutoff:3.500A) Processing helix chain '5A' and resid 298 through 303 removed outlier: 3.808A pdb=" N ILE5A 302 " --> pdb=" O ASP5A 298 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ILE5A 303 " --> pdb=" O ILE5A 299 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 298 through 303' Processing helix chain '5A' and resid 309 through 317 removed outlier: 3.580A pdb=" N LYS5A 313 " --> pdb=" O ARG5A 309 " (cutoff:3.500A) Proline residue: 5A 317 - end of helix Processing helix chain '5A' and resid 397 through 407 removed outlier: 3.676A pdb=" N GLY5A 401 " --> pdb=" O ASN5A 397 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TRP5A 406 " --> pdb=" O ILE5A 402 " (cutoff:3.500A) Processing helix chain '5A' and resid 409 through 414 removed outlier: 7.752A pdb=" N LEU5A 413 " --> pdb=" O ARG5A 409 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N ARG5A 414 " --> pdb=" O PRO5A 410 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 409 through 414' Processing helix chain '5A' and resid 420 through 425 Proline residue: 5A 425 - end of helix Processing helix chain '5A' and resid 427 through 434 removed outlier: 3.707A pdb=" N TYR5A 431 " --> pdb=" O VAL5A 427 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLU5A 433 " --> pdb=" O ASN5A 429 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N HIS5A 434 " --> pdb=" O TRP5A 430 " (cutoff:3.500A) Processing helix chain '5A' and resid 440 through 461 Processing helix chain '5A' and resid 471 through 480 removed outlier: 3.588A pdb=" N THR5A 479 " --> pdb=" O SER5A 475 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N LYS5A 480 " --> pdb=" O PHE5A 476 " (cutoff:3.500A) Processing helix chain '5A' and resid 488 through 512 removed outlier: 3.550A pdb=" N LYS5A 511 " --> pdb=" O LEU5A 507 " (cutoff:3.500A) Processing helix chain '5A' and resid 531 through 540 removed outlier: 5.676A pdb=" N PHE5A 540 " --> pdb=" O LYS5A 536 " (cutoff:3.500A) Processing helix chain '5A' and resid 541 through 567 removed outlier: 3.670A pdb=" N HIS5A 545 " --> pdb=" O GLY5A 541 " (cutoff:3.500A) Processing helix chain '5A' and resid 570 through 585 removed outlier: 3.613A pdb=" N VAL5A 585 " --> pdb=" O ILE5A 581 " (cutoff:3.500A) Processing helix chain '5A' and resid 590 through 596 removed outlier: 4.953A pdb=" N TYR5A 594 " --> pdb=" O GLY5A 590 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N TYR5A 596 " --> pdb=" O TYR5A 592 " (cutoff:3.500A) Processing helix chain '5A' and resid 597 through 617 removed outlier: 4.317A pdb=" N GLN5A 601 " --> pdb=" O LYS5A 597 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TYR5A 614 " --> pdb=" O HIS5A 610 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG5A 615 " --> pdb=" O LEU5A 611 " (cutoff:3.500A) Processing helix chain '5A' and resid 630 through 657 removed outlier: 3.698A pdb=" N GLY5A 643 " --> pdb=" O PHE5A 639 " (cutoff:3.500A) Proline residue: 5A 646 - end of helix removed outlier: 4.080A pdb=" N ALA5A 657 " --> pdb=" O GLY5A 653 " (cutoff:3.500A) Processing helix chain '5A' and resid 680 through 698 removed outlier: 4.158A pdb=" N MET5A 696 " --> pdb=" O ASP5A 692 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET5A 697 " --> pdb=" O ILE5A 693 " (cutoff:3.500A) Proline residue: 5A 698 - end of helix Processing helix chain '5A' and resid 699 through 723 removed outlier: 3.927A pdb=" N GLN5A 703 " --> pdb=" O GLU5A 699 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N ASN5A 704 " --> pdb=" O GLY5A 700 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA5A 706 " --> pdb=" O LYS5A 702 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ARG5A 707 " --> pdb=" O GLN5A 703 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N THR5A 708 " --> pdb=" O ASN5A 704 " (cutoff:3.500A) Processing helix chain '5A' and resid 732 through 764 Processing helix chain '5A' and resid 768 through 798 Processing helix chain '5A' and resid 802 through 821 Processing helix chain '5A' and resid 834 through 851 removed outlier: 3.664A pdb=" N ALA5A 849 " --> pdb=" O ARG5A 845 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N TYR5A 850 " --> pdb=" O LEU5A 846 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N SER5A 851 " --> pdb=" O LYS5A 847 " (cutoff:3.500A) Processing helix chain '5A' and resid 857 through 874 Proline residue: 5A 874 - end of helix Processing helix chain '5A' and resid 875 through 887 Processing helix chain '5A' and resid 912 through 934 Processing helix chain '5A' and resid 947 through 962 removed outlier: 3.597A pdb=" N LEU5A 962 " --> pdb=" O GLY5A 958 " (cutoff:3.500A) Processing helix chain '5A' and resid 983 through 988 removed outlier: 3.691A pdb=" N ILE5A 988 " --> pdb=" O MET5A 984 " (cutoff:3.500A) Processing helix chain '5A' and resid 989 through 1001 removed outlier: 3.605A pdb=" N LEU5A 999 " --> pdb=" O ARG5A 995 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE5A1000 " --> pdb=" O LEU5A 996 " (cutoff:3.500A) Processing helix chain '5A' and resid 1002 through 1015 removed outlier: 3.612A pdb=" N ASN5A1013 " --> pdb=" O MET5A1009 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL5A1015 " --> pdb=" O ALA5A1011 " (cutoff:3.500A) Processing helix chain '5A' and resid 1036 through 1053 Processing helix chain '5A' and resid 1054 through 1063 Processing helix chain '5A' and resid 1076 through 1083 removed outlier: 4.996A pdb=" N HIS5A1083 " --> pdb=" O THR5A1079 " (cutoff:3.500A) Processing helix chain '5A' and resid 1102 through 1117 Processing helix chain '5A' and resid 1123 through 1128 removed outlier: 5.253A pdb=" N GLY5A1127 " --> pdb=" O GLU5A1123 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N TYR5A1128 " --> pdb=" O ASN5A1124 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 1123 through 1128' Processing helix chain '5A' and resid 1135 through 1140 removed outlier: 5.455A pdb=" N MET5A1140 " --> pdb=" O ARG5A1136 " (cutoff:3.500A) Processing helix chain '5A' and resid 1143 through 1162 removed outlier: 3.682A pdb=" N ARG5A1160 " --> pdb=" O ASP5A1156 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU5A1161 " --> pdb=" O ILE5A1157 " (cutoff:3.500A) Proline residue: 5A1162 - end of helix Processing helix chain '5A' and resid 1233 through 1251 Processing helix chain '5A' and resid 1255 through 1275 removed outlier: 3.733A pdb=" N ARG5A1275 " --> pdb=" O MET5A1271 " (cutoff:3.500A) Processing helix chain '5A' and resid 1276 through 1282 removed outlier: 4.736A pdb=" N GLN5A1282 " --> pdb=" O VAL5A1278 " (cutoff:3.500A) Processing helix chain '5A' and resid 1283 through 1304 Processing helix chain '5A' and resid 1312 through 1318 removed outlier: 4.780A pdb=" N PHE5A1316 " --> pdb=" O PRO5A1312 " (cutoff:3.500A) Processing helix chain '5A' and resid 1336 through 1341 removed outlier: 3.918A pdb=" N LEU5A1340 " --> pdb=" O PRO5A1336 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N ARG5A1341 " --> pdb=" O GLN5A1337 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 1336 through 1341' Processing helix chain '5A' and resid 1367 through 1373 removed outlier: 4.154A pdb=" N TYR5A1371 " --> pdb=" O ASN5A1367 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N GLN5A1373 " --> pdb=" O TYR5A1369 " (cutoff:3.500A) Processing helix chain '5A' and resid 1374 through 1400 Processing helix chain '5A' and resid 1404 through 1409 removed outlier: 4.832A pdb=" N LEU5A1408 " --> pdb=" O THR5A1404 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU5A1409 " --> pdb=" O LEU5A1405 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 1404 through 1409' Processing helix chain '5A' and resid 1418 through 1424 removed outlier: 4.137A pdb=" N LEU5A1422 " --> pdb=" O ARG5A1418 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N PHE5A1423 " --> pdb=" O ILE5A1419 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLN5A1424 " --> pdb=" O ASN5A1420 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 1418 through 1424' Processing helix chain '5A' and resid 1426 through 1434 removed outlier: 3.996A pdb=" N TYR5A1432 " --> pdb=" O HIS5A1428 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASP5A1433 " --> pdb=" O THR5A1429 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N LYS5A1434 " --> pdb=" O LEU5A1430 " (cutoff:3.500A) Processing helix chain '5A' and resid 1435 through 1447 removed outlier: 4.543A pdb=" N GLN5A1444 " --> pdb=" O THR5A1440 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N TYR5A1445 " --> pdb=" O ASP5A1441 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLN5A1446 " --> pdb=" O PHE5A1442 " (cutoff:3.500A) Processing helix chain '5A' and resid 1467 through 1479 Processing helix chain '5A' and resid 1480 through 1489 removed outlier: 4.546A pdb=" N HIS5A1487 " --> pdb=" O GLY5A1483 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N THR5A1488 " --> pdb=" O ILE5A1484 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N LEU5A1489 " --> pdb=" O LEU5A1485 " (cutoff:3.500A) Processing helix chain '5A' and resid 1519 through 1539 Proline residue: 5A1530 - end of helix Processing helix chain '5A' and resid 1544 through 1549 removed outlier: 3.922A pdb=" N VAL5A1549 " --> pdb=" O ALA5A1545 " (cutoff:3.500A) Processing helix chain '5A' and resid 1566 through 1578 Processing helix chain '5A' and resid 1580 through 1605 removed outlier: 6.068A pdb=" N ASP5A1602 " --> pdb=" O ASP5A1598 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ALA5A1603 " --> pdb=" O GLN5A1599 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LEU5A1604 " --> pdb=" O GLU5A1600 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU5A1605 " --> pdb=" O LEU5A1601 " (cutoff:3.500A) Processing helix chain '5A' and resid 1675 through 1690 removed outlier: 4.087A pdb=" N THR5A1689 " --> pdb=" O LEU5A1685 " (cutoff:3.500A) Processing helix chain '5A' and resid 1721 through 1736 Processing helix chain '5A' and resid 1737 through 1752 Processing helix chain '5A' and resid 1764 through 1773 removed outlier: 5.851A pdb=" N GLY5A1769 " --> pdb=" O SER5A1765 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLU5A1770 " --> pdb=" O GLN5A1766 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N LEU5A1771 " --> pdb=" O ASN5A1767 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N PHE5A1772 " --> pdb=" O TYR5A1768 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N SER5A1773 " --> pdb=" O GLY5A1769 " (cutoff:3.500A) Processing helix chain '5A' and resid 1823 through 1830 removed outlier: 4.434A pdb=" N TRP5A1827 " --> pdb=" O HIS5A1823 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N GLY5A1829 " --> pdb=" O SER5A1825 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N GLN5A1830 " --> pdb=" O VAL5A1826 " (cutoff:3.500A) Processing helix chain '5A' and resid 1833 through 1853 removed outlier: 3.759A pdb=" N ALA5A1837 " --> pdb=" O LEU5A1833 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N TRP5A1839 " --> pdb=" O GLN5A1835 " (cutoff:3.500A) Proline residue: 5A1853 - end of helix Processing helix chain '5A' and resid 1867 through 1876 Proline residue: 5A1871 - end of helix removed outlier: 3.599A pdb=" N VAL5A1874 " --> pdb=" O ASP5A1870 " (cutoff:3.500A) Processing helix chain '5A' and resid 1892 through 1900 removed outlier: 4.347A pdb=" N CYS5A1896 " --> pdb=" O PRO5A1892 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU5A1897 " --> pdb=" O PHE5A1893 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N GLU5A1900 " --> pdb=" O CYS5A1896 " (cutoff:3.500A) Processing helix chain '5A' and resid 1901 through 1909 Processing helix chain '5A' and resid 1922 through 1927 removed outlier: 4.480A pdb=" N THR5A1926 " --> pdb=" O ASP5A1922 " (cutoff:3.500A) Processing helix chain '5A' and resid 1928 through 1947 removed outlier: 3.715A pdb=" N ALA5A1932 " --> pdb=" O SER5A1928 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ASN5A1947 " --> pdb=" O LEU5A1943 " (cutoff:3.500A) Processing helix chain '5A' and resid 1948 through 1956 Proline residue: 5A1956 - end of helix Processing helix chain '5A' and resid 1972 through 1996 removed outlier: 3.917A pdb=" N ASN5A1996 " --> pdb=" O GLY5A1992 " (cutoff:3.500A) Processing helix chain '5A' and resid 2003 through 2013 Processing helix chain '5A' and resid 2070 through 2090 removed outlier: 5.388A pdb=" N ARG5A2074 " --> pdb=" O LYS5A2070 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASN5A2082 " --> pdb=" O ILE5A2078 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU5A2083 " --> pdb=" O SER5A2079 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N HIS5A2084 " --> pdb=" O ALA5A2080 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N LEU5A2085 " --> pdb=" O ALA5A2081 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ARG5A2086 " --> pdb=" O ASN5A2082 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N THR5A2087 " --> pdb=" O LEU5A2083 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N ASN5A2088 " --> pdb=" O HIS5A2084 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N HIS5A2089 " --> pdb=" O LEU5A2085 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N ILE5A2090 " --> pdb=" O ARG5A2086 " (cutoff:3.500A) Processing helix chain '5A' and resid 2107 through 2118 removed outlier: 3.635A pdb=" N SER5A2118 " --> pdb=" O PHE5A2114 " (cutoff:3.500A) Processing helix chain '5A' and resid 2166 through 2173 removed outlier: 3.511A pdb=" N LYS5A2170 " --> pdb=" O HIS5A2166 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLU5A2171 " --> pdb=" O GLU5A2167 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N MET5A2172 " --> pdb=" O TYR5A2168 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N GLU5A2173 " --> pdb=" O LEU5A2169 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 2166 through 2173' Processing helix chain '5A' and resid 2189 through 2203 Processing helix chain '5A' and resid 2231 through 2241 Processing helix chain '5A' and resid 2252 through 2257 removed outlier: 4.913A pdb=" N TYR5A2256 " --> pdb=" O LEU5A2252 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N GLU5A2257 " --> pdb=" O PRO5A2253 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 2252 through 2257' Processing helix chain '5A' and resid 2284 through 2289 removed outlier: 3.666A pdb=" N HIS5A2288 " --> pdb=" O MET5A2284 " (cutoff:3.500A) removed outlier: 5.735A pdb=" N ASP5A2289 " --> pdb=" O GLY5A2285 " (cutoff:3.500A) No H-bonds generated for 'chain '5A' and resid 2284 through 2289' Processing helix chain '5A' and resid 2306 through 2311 removed outlier: 3.599A pdb=" N ARG5A2310 " --> pdb=" O HIS5A2306 " (cutoff:3.500A) Proline residue: 5A2311 - end of helix No H-bonds generated for 'chain '5A' and resid 2306 through 2311' Processing helix chain '5A' and resid 1615 through 1620 removed outlier: 4.629A pdb=" N SER5A1619 " --> pdb=" O PRO5A1616 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N TYR5A1620 " --> pdb=" O ARG5A1617 " (cutoff:3.500A) Processing helix chain 'A3' and resid 5 through 29 removed outlier: 5.378A pdb=" N LYSA3 29 " --> pdb=" O GLUA3 25 " (cutoff:3.500A) Processing helix chain 'A3' and resid 32 through 68 removed outlier: 4.840A pdb=" N TYRA3 61 " --> pdb=" O LEUA3 57 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N ASPA3 62 " --> pdb=" O ARGA3 58 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N ASPA3 63 " --> pdb=" O ASPA3 59 " (cutoff:3.500A) removed outlier: 5.827A pdb=" N LYSA3 64 " --> pdb=" O LEUA3 60 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLYA3 66 " --> pdb=" O ASPA3 62 " (cutoff:3.500A) Processing helix chain 'A3' and resid 69 through 74 removed outlier: 5.219A pdb=" N ALAA3 74 " --> pdb=" O GLUA3 70 " (cutoff:3.500A) Processing helix chain 'A3' and resid 75 through 90 removed outlier: 7.397A pdb=" N ASNA3 79 " --> pdb=" O ILEA3 75 " (cutoff:3.500A) removed outlier: 8.313A pdb=" N GLUA3 80 " --> pdb=" O SERA3 76 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N PHEA3 81 " --> pdb=" O GLYA3 77 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAA3 82 " --> pdb=" O PROA3 78 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N GLNA3 90 " --> pdb=" O ASNA3 86 " (cutoff:3.500A) Processing helix chain 'A3' and resid 101 through 111 Proline residue: A3 105 - end of helix removed outlier: 3.693A pdb=" N PHEA3 110 " --> pdb=" O META3 106 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N GLUA3 111 " --> pdb=" O SERA3 107 " (cutoff:3.500A) Processing helix chain 'A3' and resid 125 through 130 removed outlier: 3.863A pdb=" N GLUA3 129 " --> pdb=" O GLNA3 125 " (cutoff:3.500A) Processing helix chain 'A3' and resid 142 through 154 Processing helix chain 'A3' and resid 159 through 169 removed outlier: 3.664A pdb=" N GLNA3 169 " --> pdb=" O SERA3 165 " (cutoff:3.500A) Processing helix chain 'A3' and resid 181 through 202 removed outlier: 4.046A pdb=" N TYRA3 185 " --> pdb=" O GLUA3 181 " (cutoff:3.500A) Proline residue: A3 202 - end of helix Processing helix chain 'A3' and resid 205 through 220 Processing helix chain 'A3' and resid 293 through 304 removed outlier: 4.037A pdb=" N ALAA3 302 " --> pdb=" O THRA3 298 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N LYSA3 303 " --> pdb=" O SERA3 299 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N ASNA3 304 " --> pdb=" O LEUA3 300 " (cutoff:3.500A) Processing helix chain 'A3' and resid 317 through 335 Processing helix chain 'A3' and resid 336 through 351 removed outlier: 3.757A pdb=" N ARGA3 351 " --> pdb=" O ARGA3 347 " (cutoff:3.500A) Processing helix chain 'A3' and resid 352 through 362 removed outlier: 3.509A pdb=" N ARGA3 356 " --> pdb=" O THRA3 352 " (cutoff:3.500A) Processing helix chain 'A3' and resid 393 through 401 removed outlier: 3.611A pdb=" N TYRA3 397 " --> pdb=" O PROA3 393 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N HISA3 400 " --> pdb=" O LEUA3 396 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLYA3 401 " --> pdb=" O TYRA3 397 " (cutoff:3.500A) Processing helix chain 'A3' and resid 418 through 429 removed outlier: 4.661A pdb=" N ALAA3 427 " --> pdb=" O GLNA3 423 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N GLUA3 428 " --> pdb=" O ARGA3 424 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N TRPA3 429 " --> pdb=" O HISA3 425 " (cutoff:3.500A) Processing helix chain 'A3' and resid 430 through 439 removed outlier: 3.920A pdb=" N LEUA3 438 " --> pdb=" O GLYA3 434 " (cutoff:3.500A) Processing helix chain 'A3' and resid 443 through 448 removed outlier: 4.959A pdb=" N ALAA3 447 " --> pdb=" O THRA3 443 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N ASNA3 448 " --> pdb=" O ALAA3 444 " (cutoff:3.500A) No H-bonds generated for 'chain 'A3' and resid 443 through 448' Processing helix chain 'A3' and resid 451 through 462 removed outlier: 3.619A pdb=" N SERA3 457 " --> pdb=" O GLUA3 453 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEUA3 462 " --> pdb=" O LEUA3 458 " (cutoff:3.500A) Processing helix chain 'U' and resid 112 through 117 removed outlier: 4.235A pdb=" N LEU U 116 " --> pdb=" O ASN U 112 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N ASP U 117 " --> pdb=" O ARG U 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 112 through 117' Processing helix chain 'U' and resid 150 through 160 Processing helix chain 'U' and resid 183 through 194 removed outlier: 4.187A pdb=" N GLU U 187 " --> pdb=" O ASP U 183 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ASP U 188 " --> pdb=" O SER U 184 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N ILE U 189 " --> pdb=" O SER U 185 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR U 190 " --> pdb=" O LEU U 186 " (cutoff:3.500A) Processing helix chain 'U' and resid 234 through 248 removed outlier: 4.541A pdb=" N ASN U 246 " --> pdb=" O GLN U 242 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N VAL U 247 " --> pdb=" O ALA U 243 " (cutoff:3.500A) Proline residue: U 248 - end of helix Processing helix chain 'U' and resid 249 through 257 removed outlier: 4.047A pdb=" N GLU U 256 " --> pdb=" O ASN U 252 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLU U 257 " --> pdb=" O TYR U 253 " (cutoff:3.500A) Processing helix chain 'U' and resid 270 through 287 removed outlier: 4.408A pdb=" N LEU U 274 " --> pdb=" O ILE U 270 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL U 275 " --> pdb=" O MET U 271 " (cutoff:3.500A) Processing helix chain 'U' and resid 297 through 309 Processing helix chain 'U' and resid 319 through 337 removed outlier: 3.625A pdb=" N GLY U 336 " --> pdb=" O HIS U 332 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N GLY U 337 " --> pdb=" O SER U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 344 through 350 Processing helix chain 'U' and resid 367 through 378 removed outlier: 4.142A pdb=" N LEU U 375 " --> pdb=" O LYS U 371 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N HIS U 376 " --> pdb=" O GLU U 372 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N ASN U 377 " --> pdb=" O GLN U 373 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N ASP U 378 " --> pdb=" O LEU U 374 " (cutoff:3.500A) Processing helix chain 'U' and resid 415 through 421 removed outlier: 3.801A pdb=" N ILE U 419 " --> pdb=" O PRO U 415 " (cutoff:3.500A) Processing helix chain 'U' and resid 486 through 494 removed outlier: 4.425A pdb=" N ALA U 491 " --> pdb=" O GLU U 487 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N VAL U 492 " --> pdb=" O GLU U 488 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N LYS U 494 " --> pdb=" O GLN U 490 " (cutoff:3.500A) Processing helix chain 'U' and resid 539 through 546 removed outlier: 3.740A pdb=" N ILE U 543 " --> pdb=" O LEU U 539 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N THR U 544 " --> pdb=" O PRO U 540 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N LEU U 545 " --> pdb=" O GLN U 541 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N SER U 546 " --> pdb=" O MET U 542 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 539 through 546' Processing helix chain 'U' and resid 105 through 110 removed outlier: 4.125A pdb=" N LEU U 108 " --> pdb=" O CYS U 105 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ASP U 109 " --> pdb=" O PRO U 106 " (cutoff:3.500A) Processing helix chain '5D' and resid 10 through 21 removed outlier: 4.212A pdb=" N GLU5D 21 " --> pdb=" O ALA5D 17 " (cutoff:3.500A) Processing helix chain '5D' and resid 35 through 53 removed outlier: 4.808A pdb=" N GLU5D 50 " --> pdb=" O TYR5D 46 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N LYS5D 51 " --> pdb=" O SER5D 47 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS5D 53 " --> pdb=" O ALA5D 49 " (cutoff:3.500A) Processing helix chain '5D' and resid 62 through 67 Proline residue: 5D 67 - end of helix Processing helix chain '5D' and resid 108 through 126 Processing helix chain '5D' and resid 69 through 74 removed outlier: 4.004A pdb=" N GLU5D 74 " --> pdb=" O PHE5D 69 " (cutoff:3.500A) No H-bonds generated for 'chain '5D' and resid 69 through 74' Processing helix chain '52' and resid 18 through 26 removed outlier: 3.535A pdb=" N PHE52 24 " --> pdb=" O GLU52 20 " (cutoff:3.500A) Processing helix chain '52' and resid 29 through 38 removed outlier: 3.711A pdb=" N THR52 33 " --> pdb=" O LEU52 29 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER52 35 " --> pdb=" O VAL52 31 " (cutoff:3.500A) Processing helix chain '12' and resid 17 through 27 removed outlier: 5.266A pdb=" N GLU12 21 " --> pdb=" O GLN12 17 " (cutoff:3.500A) Processing helix chain '12' and resid 29 through 39 Processing helix chain '64' and resid 2 through 11 Processing helix chain '64' and resid 62 through 67 removed outlier: 3.955A pdb=" N ILE64 66 " --> pdb=" O ARG64 62 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N LYS64 67 " --> pdb=" O GLY64 63 " (cutoff:3.500A) No H-bonds generated for 'chain '64' and resid 62 through 67' Processing helix chain '2e' and resid 16 through 28 removed outlier: 3.609A pdb=" N LEU2e 20 " --> pdb=" O GLN2e 16 " (cutoff:3.500A) Processing helix chain 'BP' and resid 46 through 51 removed outlier: 3.805A pdb=" N TYRBP 51 " --> pdb=" O ASPBP 47 " (cutoff:3.500A) Processing helix chain 'BP' and resid 72 through 79 removed outlier: 3.883A pdb=" N GLNBP 78 " --> pdb=" O GLUBP 74 " (cutoff:3.500A) Processing helix chain 'BP' and resid 94 through 101 removed outlier: 6.412A pdb=" N LEUBP 98 " --> pdb=" O SERBP 94 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHEBP 99 " --> pdb=" O LYSBP 95 " (cutoff:3.500A) Processing helix chain '1C' and resid 17 through 27 removed outlier: 3.650A pdb=" N GLY1C 27 " --> pdb=" O THR1C 23 " (cutoff:3.500A) Processing helix chain '1C' and resid 28 through 51 removed outlier: 3.630A pdb=" N GLN1C 45 " --> pdb=" O TRP1C 41 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA1C 46 " --> pdb=" O MET1C 42 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER1C 48 " --> pdb=" O GLU1C 44 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU1C 49 " --> pdb=" O GLN1C 45 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ASP1C 51 " --> pdb=" O GLN1C 47 " (cutoff:3.500A) Processing helix chain '5g' and resid 63 through 68 removed outlier: 3.828A pdb=" N ILE5g 67 " --> pdb=" O ARG5g 63 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N ILE5g 68 " --> pdb=" O GLY5g 64 " (cutoff:3.500A) No H-bonds generated for 'chain '5g' and resid 63 through 68' Processing helix chain '4g' and resid 63 through 68 removed outlier: 3.828A pdb=" N ILE4g 67 " --> pdb=" O ARG4g 63 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N ILE4g 68 " --> pdb=" O GLY4g 64 " (cutoff:3.500A) No H-bonds generated for 'chain '4g' and resid 63 through 68' Processing helix chain 'K' and resid 722 through 744 removed outlier: 3.579A pdb=" N LYS K 727 " --> pdb=" O GLU K 723 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N THR K 728 " --> pdb=" O LEU K 724 " (cutoff:3.500A) Proline residue: K 744 - end of helix Processing helix chain 'K' and resid 773 through 782 removed outlier: 3.697A pdb=" N GLY K 782 " --> pdb=" O LEU K 778 " (cutoff:3.500A) Processing helix chain 'K' and resid 788 through 810 Processing helix chain 'K' and resid 817 through 822 removed outlier: 3.591A pdb=" N ILE K 821 " --> pdb=" O LYS K 817 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N LEU K 822 " --> pdb=" O PRO K 818 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 817 through 822' Processing helix chain 'K' and resid 857 through 863 Processing helix chain 'K' and resid 867 through 885 removed outlier: 4.605A pdb=" N ASP K 871 " --> pdb=" O ASP K 867 " (cutoff:3.500A) Processing helix chain 'K' and resid 893 through 906 removed outlier: 3.591A pdb=" N LEU K 904 " --> pdb=" O LEU K 900 " (cutoff:3.500A) Processing helix chain 'K' and resid 909 through 917 removed outlier: 3.757A pdb=" N LYS K 915 " --> pdb=" O LYS K 911 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY K 916 " --> pdb=" O MET K 912 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N VAL K 917 " --> pdb=" O ILE K 913 " (cutoff:3.500A) Processing helix chain 'K' and resid 918 through 923 removed outlier: 4.155A pdb=" N HIS K 922 " --> pdb=" O PHE K 918 " (cutoff:3.500A) Processing helix chain 'K' and resid 954 through 960 removed outlier: 3.909A pdb=" N LEU K 959 " --> pdb=" O LEU K 955 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ILE K 960 " --> pdb=" O LEU K 956 " (cutoff:3.500A) Processing helix chain 'K' and resid 966 through 985 removed outlier: 3.816A pdb=" N MET K 985 " --> pdb=" O ASP K 981 " (cutoff:3.500A) Processing helix chain 'K' and resid 987 through 992 removed outlier: 5.493A pdb=" N ILE K 992 " --> pdb=" O PRO K 988 " (cutoff:3.500A) Processing helix chain 'K' and resid 993 through 1000 Processing helix chain '4b' and resid 8 through 13 removed outlier: 4.280A pdb=" N HIS4b 12 " --> pdb=" O LYS4b 8 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ILE4b 13 " --> pdb=" O MET4b 9 " (cutoff:3.500A) No H-bonds generated for 'chain '4b' and resid 8 through 13' Processing helix chain '4b' and resid 73 through 78 removed outlier: 4.014A pdb=" N LEU4b 77 " --> pdb=" O ARG4b 73 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N VAL4b 78 " --> pdb=" O GLY4b 74 " (cutoff:3.500A) No H-bonds generated for 'chain '4b' and resid 73 through 78' Processing helix chain '4A' and resid 388 through 395 Processing helix chain '4A' and resid 441 through 467 Processing helix chain '4A' and resid 495 through 519 removed outlier: 4.848A pdb=" N ARG4A 518 " --> pdb=" O ALA4A 514 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N LYS4A 519 " --> pdb=" O ASN4A 515 " (cutoff:3.500A) Processing helix chain '4A' and resid 521 through 534 removed outlier: 6.546A pdb=" N ARG4A 525 " --> pdb=" O THR4A 521 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N LYS4A 526 " --> pdb=" O ALA4A 522 " (cutoff:3.500A) Processing helix chain '4A' and resid 553 through 568 removed outlier: 3.552A pdb=" N TYR4A 568 " --> pdb=" O ALA4A 564 " (cutoff:3.500A) Processing helix chain '4A' and resid 587 through 600 removed outlier: 3.567A pdb=" N LYS4A 593 " --> pdb=" O LYS4A 589 " (cutoff:3.500A) Processing helix chain '4A' and resid 653 through 665 removed outlier: 3.728A pdb=" N ALA4A 657 " --> pdb=" O THR4A 653 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N HIS4A 664 " --> pdb=" O HIS4A 660 " (cutoff:3.500A) Processing helix chain '4A' and resid 666 through 683 removed outlier: 4.140A pdb=" N TRP4A 670 " --> pdb=" O ALA4A 666 " (cutoff:3.500A) Processing helix chain '21' and resid 2 through 10 removed outlier: 4.175A pdb=" N PHE21 6 " --> pdb=" O LYS21 2 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LYS21 9 " --> pdb=" O ARG21 5 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LEU21 10 " --> pdb=" O PHE21 6 " (cutoff:3.500A) Processing helix chain '21' and resid 75 through 80 Processing helix chain '2A' and resid 5 through 12 removed outlier: 3.800A pdb=" N ILE2A 9 " --> pdb=" O THR2A 5 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA2A 12 " --> pdb=" O LEU2A 8 " (cutoff:3.500A) Processing helix chain '2A' and resid 82 through 88 removed outlier: 4.428A pdb=" N ALA2A 86 " --> pdb=" O GLY2A 82 " (cutoff:3.500A) Proline residue: 2A 88 - end of helix Processing helix chain '2A' and resid 102 through 108 removed outlier: 4.046A pdb=" N LEU2A 106 " --> pdb=" O GLU2A 102 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP2A 107 " --> pdb=" O LEU2A 103 " (cutoff:3.500A) Proline residue: 2A 108 - end of helix No H-bonds generated for 'chain '2A' and resid 102 through 108' Processing helix chain '2A' and resid 123 through 128 removed outlier: 3.956A pdb=" N ASN2A 127 " --> pdb=" O ASN2A 123 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS2A 128 " --> pdb=" O PRO2A 124 " (cutoff:3.500A) No H-bonds generated for 'chain '2A' and resid 123 through 128' Processing helix chain '2A' and resid 130 through 139 removed outlier: 3.589A pdb=" N TYR2A 134 " --> pdb=" O HIS2A 130 " (cutoff:3.500A) Processing helix chain '2A' and resid 151 through 162 removed outlier: 3.724A pdb=" N MET2A 161 " --> pdb=" O GLU2A 157 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N PHE2A 162 " --> pdb=" O ALA2A 158 " (cutoff:3.500A) Processing helix chain '2A' and resid 36 through 41 removed outlier: 4.312A pdb=" N ALA2A 39 " --> pdb=" O ASN2A 36 " (cutoff:3.500A) Processing helix chain 'A1' and resid 160 through 177 removed outlier: 4.095A pdb=" N ARGA1 176 " --> pdb=" O GLNA1 172 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N ASNA1 177 " --> pdb=" O PHEA1 173 " (cutoff:3.500A) Processing helix chain 'A1' and resid 183 through 192 removed outlier: 3.992A pdb=" N GLNA1 187 " --> pdb=" O THRA1 183 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N LYSA1 188 " --> pdb=" O GLNA1 184 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLNA1 190 " --> pdb=" O META1 186 " (cutoff:3.500A) Processing helix chain 'A1' and resid 202 through 221 removed outlier: 4.538A pdb=" N ASNA1 206 " --> pdb=" O HISA1 202 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N TYRA1 207 " --> pdb=" O SERA1 203 " (cutoff:3.500A) Proline residue: A1 221 - end of helix Processing helix chain 'A1' and resid 235 through 274 Processing helix chain 'A1' and resid 458 through 473 removed outlier: 4.307A pdb=" N GLUA1 463 " --> pdb=" O GLYA1 459 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SERA1 464 " --> pdb=" O LEUA1 460 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLNA1 468 " --> pdb=" O SERA1 464 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ARGA1 472 " --> pdb=" O GLNA1 468 " (cutoff:3.500A) Processing helix chain 'A1' and resid 195 through 200 removed outlier: 3.708A pdb=" N ARGA1 199 " --> pdb=" O ASPA1 196 " (cutoff:3.500A) Proline residue: A1 200 - end of helix Processing helix chain '65' and resid 13 through 22 removed outlier: 3.568A pdb=" N ILE65 22 " --> pdb=" O VAL65 18 " (cutoff:3.500A) Processing helix chain '65' and resid 75 through 80 removed outlier: 4.320A pdb=" N ILE65 79 " --> pdb=" O ASN65 75 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N THR65 80 " --> pdb=" O GLY65 76 " (cutoff:3.500A) No H-bonds generated for 'chain '65' and resid 75 through 80' Processing helix chain '5B' and resid 63 through 85 removed outlier: 4.013A pdb=" N HIS5B 79 " --> pdb=" O ASP5B 75 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ASP5B 80 " --> pdb=" O GLU5B 76 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ILE5B 81 " --> pdb=" O ASP5B 77 " (cutoff:3.500A) Processing helix chain '5B' and resid 107 through 124 removed outlier: 4.271A pdb=" N GLU5B 111 " --> pdb=" O LYS5B 107 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N THR5B 112 " --> pdb=" O GLU5B 108 " (cutoff:3.500A) Processing helix chain '5B' and resid 128 through 146 removed outlier: 3.754A pdb=" N ASN5B 145 " --> pdb=" O ALA5B 141 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU5B 146 " --> pdb=" O VAL5B 142 " (cutoff:3.500A) Processing helix chain '5B' and resid 149 through 162 removed outlier: 5.154A pdb=" N ARG5B 153 " --> pdb=" O ARG5B 149 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ARG5B 154 " --> pdb=" O ASP5B 150 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N LYS5B 155 " --> pdb=" O LYS5B 151 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU5B 156 " --> pdb=" O GLU5B 152 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N LEU5B 159 " --> pdb=" O LYS5B 155 " (cutoff:3.500A) Processing helix chain '5B' and resid 165 through 180 removed outlier: 4.602A pdb=" N ASN5B 174 " --> pdb=" O HIS5B 170 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU5B 175 " --> pdb=" O VAL5B 171 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLY5B 176 " --> pdb=" O LEU5B 172 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N THR5B 180 " --> pdb=" O GLY5B 176 " (cutoff:3.500A) Processing helix chain '5B' and resid 259 through 264 removed outlier: 3.555A pdb=" N ILE5B 263 " --> pdb=" O HIS5B 259 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N ASP5B 264 " --> pdb=" O PRO5B 260 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 259 through 264' Processing helix chain '5B' and resid 266 through 276 removed outlier: 3.903A pdb=" N ARG5B 274 " --> pdb=" O ARG5B 270 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N PHE5B 275 " --> pdb=" O GLN5B 271 " (cutoff:3.500A) Processing helix chain '5B' and resid 278 through 296 removed outlier: 3.675A pdb=" N SER5B 282 " --> pdb=" O ASP5B 278 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ALA5B 296 " --> pdb=" O ILE5B 292 " (cutoff:3.500A) Processing helix chain '5B' and resid 298 through 311 Processing helix chain '5B' and resid 314 through 325 removed outlier: 3.506A pdb=" N ARG5B 325 " --> pdb=" O LEU5B 321 " (cutoff:3.500A) Processing helix chain '5B' and resid 326 through 337 Processing helix chain '5B' and resid 339 through 354 removed outlier: 3.588A pdb=" N ALA5B 352 " --> pdb=" O GLY5B 348 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ASP5B 353 " --> pdb=" O LYS5B 349 " (cutoff:3.500A) Proline residue: 5B 354 - end of helix Processing helix chain '5B' and resid 355 through 365 removed outlier: 3.526A pdb=" N HIS5B 364 " --> pdb=" O LEU5B 360 " (cutoff:3.500A) Processing helix chain '5B' and resid 410 through 416 removed outlier: 4.015A pdb=" N VAL5B 415 " --> pdb=" O LEU5B 411 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N PHE5B 416 " --> pdb=" O GLU5B 412 " (cutoff:3.500A) Processing helix chain '5B' and resid 463 through 468 removed outlier: 4.041A pdb=" N LEU5B 467 " --> pdb=" O PRO5B 463 " (cutoff:3.500A) Proline residue: 5B 468 - end of helix No H-bonds generated for 'chain '5B' and resid 463 through 468' Processing helix chain '5B' and resid 469 through 476 removed outlier: 4.430A pdb=" N ALA5B 473 " --> pdb=" O LYS5B 469 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N GLY5B 474 " --> pdb=" O TYR5B 470 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N PHE5B 475 " --> pdb=" O ALA5B 471 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N GLU5B 476 " --> pdb=" O GLN5B 472 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 469 through 476' Processing helix chain '5B' and resid 482 through 493 removed outlier: 3.513A pdb=" N LEU5B 488 " --> pdb=" O ILE5B 484 " (cutoff:3.500A) removed outlier: 5.519A pdb=" N ARG5B 490 " --> pdb=" O SER5B 486 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N ALA5B 491 " --> pdb=" O LYS5B 487 " (cutoff:3.500A) Processing helix chain '5B' and resid 508 through 525 removed outlier: 4.094A pdb=" N VAL5B 512 " --> pdb=" O GLY5B 508 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N HIS5B 524 " --> pdb=" O GLU5B 520 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N ILE5B 525 " --> pdb=" O ILE5B 521 " (cutoff:3.500A) Processing helix chain '5B' and resid 544 through 560 removed outlier: 3.873A pdb=" N GLY5B 553 " --> pdb=" O GLN5B 549 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA5B 560 " --> pdb=" O GLY5B 556 " (cutoff:3.500A) Processing helix chain '5B' and resid 572 through 583 Processing helix chain '5B' and resid 589 through 600 Processing helix chain '5B' and resid 605 through 610 removed outlier: 5.413A pdb=" N ARG5B 610 " --> pdb=" O THR5B 606 " (cutoff:3.500A) Processing helix chain '5B' and resid 617 through 623 removed outlier: 5.000A pdb=" N HIS5B 621 " --> pdb=" O ILE5B 617 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ASP5B 622 " --> pdb=" O HIS5B 618 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N ASP5B 623 " --> pdb=" O LEU5B 619 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 617 through 623' Processing helix chain '5B' and resid 624 through 642 removed outlier: 3.759A pdb=" N LEU5B 628 " --> pdb=" O ARG5B 624 " (cutoff:3.500A) Processing helix chain '5B' and resid 657 through 666 Processing helix chain '5B' and resid 677 through 682 removed outlier: 4.134A pdb=" N ARG5B 681 " --> pdb=" O ASP5B 677 " (cutoff:3.500A) Proline residue: 5B 682 - end of helix No H-bonds generated for 'chain '5B' and resid 677 through 682' Processing helix chain '5B' and resid 696 through 716 removed outlier: 3.687A pdb=" N HIS5B 715 " --> pdb=" O LYS5B 711 " (cutoff:3.500A) Processing helix chain '5B' and resid 727 through 746 removed outlier: 3.842A pdb=" N GLY5B 732 " --> pdb=" O ARG5B 728 " (cutoff:3.500A) Processing helix chain '5B' and resid 747 through 753 removed outlier: 4.910A pdb=" N PHE5B 751 " --> pdb=" O THR5B 747 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU5B 752 " --> pdb=" O LEU5B 748 " (cutoff:3.500A) Processing helix chain '5B' and resid 755 through 769 removed outlier: 3.656A pdb=" N THR5B 759 " --> pdb=" O GLY5B 755 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N CYS5B 769 " --> pdb=" O GLU5B 765 " (cutoff:3.500A) Processing helix chain '5B' and resid 771 through 779 removed outlier: 3.599A pdb=" N ASP5B 776 " --> pdb=" O LEU5B 772 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LEU5B 777 " --> pdb=" O GLU5B 773 " (cutoff:3.500A) Proline residue: 5B 779 - end of helix Processing helix chain '5B' and resid 790 through 804 removed outlier: 3.794A pdb=" N LYS5B 804 " --> pdb=" O LEU5B 800 " (cutoff:3.500A) Processing helix chain '5B' and resid 812 through 819 removed outlier: 4.492A pdb=" N ALA5B 816 " --> pdb=" O THR5B 812 " (cutoff:3.500A) Processing helix chain '5B' and resid 845 through 856 removed outlier: 3.764A pdb=" N ARG5B 855 " --> pdb=" O GLN5B 851 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N ALA5B 856 " --> pdb=" O MET5B 852 " (cutoff:3.500A) Processing helix chain '5B' and resid 872 through 885 removed outlier: 3.518A pdb=" N LEU5B 876 " --> pdb=" O SER5B 872 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N GLN5B 877 " --> pdb=" O HIS5B 873 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N TYR5B 878 " --> pdb=" O GLY5B 874 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N TYR5B 879 " --> pdb=" O GLU5B 875 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLN5B 885 " --> pdb=" O SER5B 881 " (cutoff:3.500A) Processing helix chain '5B' and resid 892 through 908 removed outlier: 4.102A pdb=" N LYS5B 896 " --> pdb=" O GLN5B 892 " (cutoff:3.500A) Proline residue: 5B 898 - end of helix Processing helix chain '5B' and resid 912 through 924 removed outlier: 3.651A pdb=" N TYR5B 922 " --> pdb=" O ASN5B 918 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA5B 923 " --> pdb=" O TRP5B 919 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N TYR5B 924 " --> pdb=" O LEU5B 920 " (cutoff:3.500A) Processing helix chain '5B' and resid 925 through 932 Processing helix chain '5B' and resid 939 through 947 Proline residue: 5B 947 - end of helix Processing helix chain '5B' and resid 949 through 968 removed outlier: 3.706A pdb=" N ARG5B 953 " --> pdb=" O LEU5B 949 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASN5B 967 " --> pdb=" O MET5B 963 " (cutoff:3.500A) Processing helix chain '5B' and resid 982 through 992 Processing helix chain '5B' and resid 994 through 1005 Processing helix chain '5B' and resid 1010 through 1021 removed outlier: 3.545A pdb=" N PHE5B1015 " --> pdb=" O GLU5B1011 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG5B1016 " --> pdb=" O ILE5B1012 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N SER5B1021 " --> pdb=" O VAL5B1017 " (cutoff:3.500A) Processing helix chain '5B' and resid 1030 through 1044 removed outlier: 3.677A pdb=" N LYS5B1034 " --> pdb=" O ARG5B1030 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N LEU5B1035 " --> pdb=" O GLU5B1031 " (cutoff:3.500A) removed outlier: 5.882A pdb=" N GLU5B1036 " --> pdb=" O GLU5B1032 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ARG5B1043 " --> pdb=" O LYS5B1039 " (cutoff:3.500A) Processing helix chain '5B' and resid 1054 through 1069 removed outlier: 3.512A pdb=" N LYS5B1058 " --> pdb=" O GLU5B1054 " (cutoff:3.500A) Processing helix chain '5B' and resid 1074 through 1103 removed outlier: 4.665A pdb=" N ARG5B1090 " --> pdb=" O GLN5B1086 " (cutoff:3.500A) Processing helix chain '5B' and resid 1104 through 1121 Processing helix chain '5B' and resid 1127 through 1133 removed outlier: 4.831A pdb=" N GLN5B1131 " --> pdb=" O CYS5B1127 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N PHE5B1132 " --> pdb=" O PRO5B1128 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N ARG5B1133 " --> pdb=" O LEU5B1129 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 1127 through 1133' Processing helix chain '5B' and resid 1136 through 1147 removed outlier: 3.957A pdb=" N ASN5B1147 " --> pdb=" O ILE5B1143 " (cutoff:3.500A) Processing helix chain '5B' and resid 1149 through 1157 removed outlier: 4.279A pdb=" N LEU5B1153 " --> pdb=" O PRO5B1149 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N TYR5B1154 " --> pdb=" O PHE5B1150 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ASP5B1155 " --> pdb=" O GLU5B1151 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LEU5B1156 " --> pdb=" O ARG5B1152 " (cutoff:3.500A) removed outlier: 5.872A pdb=" N ASN5B1157 " --> pdb=" O LEU5B1153 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 1149 through 1157' Processing helix chain '5B' and resid 1158 through 1166 removed outlier: 3.565A pdb=" N GLY5B1162 " --> pdb=" O HIS5B1158 " (cutoff:3.500A) Processing helix chain '5B' and resid 1167 through 1182 removed outlier: 5.044A pdb=" N LYS5B1172 " --> pdb=" O PRO5B1168 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N THR5B1173 " --> pdb=" O LYS5B1169 " (cutoff:3.500A) Proline residue: 5B1182 - end of helix Processing helix chain '5B' and resid 1308 through 1313 removed outlier: 4.358A pdb=" N LEU5B1312 " --> pdb=" O PRO5B1308 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N ARG5B1313 " --> pdb=" O VAL5B1309 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 1308 through 1313' Processing helix chain '5B' and resid 1314 through 1322 removed outlier: 3.983A pdb=" N LEU5B1320 " --> pdb=" O ALA5B1316 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N TYR5B1321 " --> pdb=" O PHE5B1317 " (cutoff:3.500A) Processing helix chain '5B' and resid 1329 through 1340 removed outlier: 4.601A pdb=" N ASN5B1337 " --> pdb=" O THR5B1333 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N THR5B1338 " --> pdb=" O GLN5B1334 " (cutoff:3.500A) Processing helix chain '5B' and resid 1355 through 1371 removed outlier: 3.729A pdb=" N CYS5B1359 " --> pdb=" O GLY5B1355 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER5B1371 " --> pdb=" O MET5B1367 " (cutoff:3.500A) Processing helix chain '5B' and resid 1382 through 1397 removed outlier: 3.737A pdb=" N GLU5B1395 " --> pdb=" O MET5B1391 " (cutoff:3.500A) Processing helix chain '5B' and resid 1411 through 1422 removed outlier: 3.626A pdb=" N LEU5B1416 " --> pdb=" O THR5B1412 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LYS5B1417 " --> pdb=" O SER5B1413 " (cutoff:3.500A) Processing helix chain '5B' and resid 1428 through 1437 removed outlier: 3.674A pdb=" N ILE5B1434 " --> pdb=" O GLU5B1430 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N LEU5B1435 " --> pdb=" O LYS5B1431 " (cutoff:3.500A) Processing helix chain '5B' and resid 1438 through 1443 removed outlier: 4.901A pdb=" N LYS5B1443 " --> pdb=" O TRP5B1439 " (cutoff:3.500A) Processing helix chain '5B' and resid 1455 through 1460 removed outlier: 4.846A pdb=" N ILE5B1459 " --> pdb=" O GLU5B1455 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N GLY5B1460 " --> pdb=" O VAL5B1456 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 1455 through 1460' Processing helix chain '5B' and resid 1463 through 1482 removed outlier: 4.426A pdb=" N LEU5B1467 " --> pdb=" O ASN5B1463 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER5B1478 " --> pdb=" O MET5B1474 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN5B1480 " --> pdb=" O TYR5B1476 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N GLU5B1482 " --> pdb=" O SER5B1478 " (cutoff:3.500A) Processing helix chain '5B' and resid 1496 through 1505 removed outlier: 3.623A pdb=" N VAL5B1500 " --> pdb=" O ASN5B1496 " (cutoff:3.500A) Processing helix chain '5B' and resid 1507 through 1512 removed outlier: 3.601A pdb=" N THR5B1511 " --> pdb=" O SER5B1507 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N PHE5B1512 " --> pdb=" O ALA5B1508 " (cutoff:3.500A) No H-bonds generated for 'chain '5B' and resid 1507 through 1512' Processing helix chain '5B' and resid 1535 through 1553 removed outlier: 4.143A pdb=" N ALA5B1543 " --> pdb=" O LEU5B1539 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N LYS5B1544 " --> pdb=" O LEU5B1540 " (cutoff:3.500A) Proline residue: 5B1545 - end of helix Processing helix chain '5B' and resid 1565 through 1584 removed outlier: 3.633A pdb=" N THR5B1569 " --> pdb=" O SER5B1565 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ARG5B1570 " --> pdb=" O ARG5B1566 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LEU5B1571 " --> pdb=" O LYS5B1567 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU5B1577 " --> pdb=" O ALA5B1573 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N ILE5B1584 " --> pdb=" O CYS5B1580 " (cutoff:3.500A) Processing helix chain '5B' and resid 1593 through 1604 removed outlier: 3.549A pdb=" N LEU5B1597 " --> pdb=" O THR5B1593 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ILE5B1598 " --> pdb=" O GLU5B1594 " (cutoff:3.500A) Proline residue: 5B1599 - end of helix removed outlier: 4.234A pdb=" N LYS5B1603 " --> pdb=" O PRO5B1599 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N LEU5B1604 " --> pdb=" O TYR5B1600 " (cutoff:3.500A) Processing helix chain '5B' and resid 1606 through 1616 removed outlier: 3.901A pdb=" N ASN5B1615 " --> pdb=" O GLU5B1611 " (cutoff:3.500A) Processing helix chain '5B' and resid 1625 through 1639 removed outlier: 3.704A pdb=" N GLY5B1639 " --> pdb=" O LEU5B1635 " (cutoff:3.500A) Processing helix chain '5B' and resid 1680 through 1692 removed outlier: 4.017A pdb=" N ALA5B1691 " --> pdb=" O MET5B1687 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ASN5B1692 " --> pdb=" O VAL5B1688 " (cutoff:3.500A) Processing helix chain '5B' and resid 1707 through 1718 removed outlier: 4.753A pdb=" N ASP5B1712 " --> pdb=" O GLY5B1708 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N PHE5B1713 " --> pdb=" O SER5B1709 " (cutoff:3.500A) Processing helix chain '5B' and resid 1727 through 1732 removed outlier: 3.776A pdb=" N CYS5B1731 " --> pdb=" O HIS5B1727 " (cutoff:3.500A) Processing helix chain '5B' and resid 1733 through 1743 Processing helix chain '5B' and resid 1747 through 1759 removed outlier: 4.114A pdb=" N TRP5B1757 " --> pdb=" O ASP5B1753 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N THR5B1758 " --> pdb=" O TYR5B1754 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N PHE5B1759 " --> pdb=" O LEU5B1755 " (cutoff:3.500A) Processing helix chain '5B' and resid 1760 through 1767 removed outlier: 3.871A pdb=" N THR5B1765 " --> pdb=" O TYR5B1761 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N GLN5B1766 " --> pdb=" O ARG5B1762 " (cutoff:3.500A) Processing helix chain '5B' and resid 1777 through 1800 Processing helix chain '5B' and resid 1813 through 1823 removed outlier: 3.527A pdb=" N TYR5B1823 " --> pdb=" O ALA5B1819 " (cutoff:3.500A) Processing helix chain '5B' and resid 1825 through 1835 removed outlier: 3.553A pdb=" N ILE5B1829 " --> pdb=" O ASN5B1825 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET5B1834 " --> pdb=" O GLU5B1830 " (cutoff:3.500A) Processing helix chain '5B' and resid 1842 through 1852 removed outlier: 4.413A pdb=" N GLU5B1847 " --> pdb=" O ARG5B1843 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALA5B1852 " --> pdb=" O ILE5B1848 " (cutoff:3.500A) Processing helix chain '5B' and resid 1863 through 1875 removed outlier: 5.279A pdb=" N LEU5B1867 " --> pdb=" O HIS5B1863 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU5B1868 " --> pdb=" O GLU5B1864 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN5B1873 " --> pdb=" O ARG5B1869 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LYS5B1874 " --> pdb=" O GLN5B1870 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N VAL5B1875 " --> pdb=" O LEU5B1871 " (cutoff:3.500A) Processing helix chain '5B' and resid 1886 through 1901 removed outlier: 3.692A pdb=" N LYS5B1890 " --> pdb=" O ASP5B1886 " (cutoff:3.500A) Processing helix chain '5B' and resid 1905 through 1934 removed outlier: 3.614A pdb=" N ASP5B1911 " --> pdb=" O GLU5B1907 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLU5B1914 " --> pdb=" O SER5B1910 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER5B1917 " --> pdb=" O GLU5B1913 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LYS5B1918 " --> pdb=" O GLU5B1914 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ILE5B1920 " --> pdb=" O LEU5B1916 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N ARG5B1921 " --> pdb=" O SER5B1917 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU5B1922 " --> pdb=" O LYS5B1918 " (cutoff:3.500A) Processing helix chain '5B' and resid 1935 through 1952 Processing helix chain '5B' and resid 1967 through 1978 removed outlier: 3.646A pdb=" N ILE5B1971 " --> pdb=" O THR5B1967 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LYS5B1977 " --> pdb=" O ARG5B1973 " (cutoff:3.500A) Processing helix chain '5B' and resid 1981 through 1988 removed outlier: 3.577A pdb=" N ILE5B1985 " --> pdb=" O SER5B1981 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU5B1987 " --> pdb=" O PHE5B1983 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N MET5B1988 " --> pdb=" O ASP5B1984 " (cutoff:3.500A) Processing helix chain '5B' and resid 1989 through 1998 removed outlier: 3.617A pdb=" N LEU5B1996 " --> pdb=" O GLU5B1992 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N LEU5B1997 " --> pdb=" O ARG5B1993 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLN5B1998 " --> pdb=" O ASN5B1994 " (cutoff:3.500A) Processing helix chain '5B' and resid 2000 through 2014 removed outlier: 3.957A pdb=" N ALA5B2005 " --> pdb=" O ASP5B2001 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA5B2008 " --> pdb=" O ILE5B2004 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ARG5B2009 " --> pdb=" O ALA5B2005 " (cutoff:3.500A) Processing helix chain '5B' and resid 1958 through 1964 removed outlier: 3.939A pdb=" N LYS5B1961 " --> pdb=" O SER5B1958 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N GLN5B1962 " --> pdb=" O TYR5B1959 " (cutoff:3.500A) Proline residue: 5B1964 - end of helix Processing helix chain '5B' and resid 668 through 673 Processing helix chain 'B1' and resid 468 through 476 removed outlier: 3.706A pdb=" N ILEB1 472 " --> pdb=" O LYSB1 468 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N GLNB1 473 " --> pdb=" O PROB1 469 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N TYRB1 474 " --> pdb=" O ASPB1 470 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHEB1 475 " --> pdb=" O ASPB1 471 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ASPB1 476 " --> pdb=" O ILEB1 472 " (cutoff:3.500A) No H-bonds generated for 'chain 'B1' and resid 468 through 476' Processing helix chain 'B1' and resid 489 through 506 removed outlier: 4.122A pdb=" N LYSB1 493 " --> pdb=" O PROB1 489 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LYSB1 496 " --> pdb=" O GLNB1 492 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LEUB1 501 " --> pdb=" O ILEB1 497 " (cutoff:3.500A) Processing helix chain 'B1' and resid 508 through 527 removed outlier: 3.753A pdb=" N LYSB1 522 " --> pdb=" O GLNB1 518 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALAB1 523 " --> pdb=" O ILEB1 519 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N ARGB1 524 " --> pdb=" O THRB1 520 " (cutoff:3.500A) removed outlier: 5.761A pdb=" N GLUB1 525 " --> pdb=" O ASPB1 521 " (cutoff:3.500A) Processing helix chain 'B1' and resid 528 through 541 Proline residue: B1 537 - end of helix removed outlier: 3.611A pdb=" N SERB1 541 " --> pdb=" O PROB1 537 " (cutoff:3.500A) Processing helix chain 'B1' and resid 545 through 563 removed outlier: 3.917A pdb=" N TYRB1 561 " --> pdb=" O ASPB1 557 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N LYSB1 562 " --> pdb=" O ARGB1 558 " (cutoff:3.500A) Processing helix chain 'B1' and resid 570 through 584 removed outlier: 4.073A pdb=" N VALB1 577 " --> pdb=" O LYSB1 573 " (cutoff:3.500A) Proline residue: B1 580 - end of helix removed outlier: 4.244A pdb=" N ILEB1 583 " --> pdb=" O GLUB1 579 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASPB1 584 " --> pdb=" O PROB1 580 " (cutoff:3.500A) Processing helix chain 'B1' and resid 586 through 605 Processing helix chain 'B1' and resid 606 through 618 Proline residue: B1 615 - end of helix removed outlier: 4.560A pdb=" N ASPB1 618 " --> pdb=" O ARGB1 614 " (cutoff:3.500A) Processing helix chain 'B1' and resid 621 through 640 Processing helix chain 'B1' and resid 641 through 654 Proline residue: B1 646 - end of helix removed outlier: 3.651A pdb=" N LYSB1 653 " --> pdb=" O LYSB1 649 " (cutoff:3.500A) Processing helix chain 'B1' and resid 657 through 676 removed outlier: 3.961A pdb=" N ARGB1 661 " --> pdb=" O SERB1 657 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLYB1 676 " --> pdb=" O ALAB1 672 " (cutoff:3.500A) Processing helix chain 'B1' and resid 682 through 694 removed outlier: 3.956A pdb=" N ILEB1 689 " --> pdb=" O SERB1 685 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N HISB1 692 " --> pdb=" O GLUB1 688 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N GLYB1 693 " --> pdb=" O ILEB1 689 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N LEUB1 694 " --> pdb=" O ILEB1 690 " (cutoff:3.500A) Processing helix chain 'B1' and resid 698 through 717 removed outlier: 4.162A pdb=" N THRB1 717 " --> pdb=" O ALAB1 713 " (cutoff:3.500A) Processing helix chain 'B1' and resid 720 through 729 removed outlier: 3.764A pdb=" N ASPB1 725 " --> pdb=" O ILEB1 721 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N SERB1 726 " --> pdb=" O GLUB1 722 " (cutoff:3.500A) removed outlier: 5.962A pdb=" N VALB1 727 " --> pdb=" O SERB1 723 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEUB1 728 " --> pdb=" O PHEB1 724 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N LYSB1 729 " --> pdb=" O ASPB1 725 " (cutoff:3.500A) Processing helix chain 'B1' and resid 730 through 737 Processing helix chain 'B1' and resid 740 through 757 removed outlier: 3.735A pdb=" N ALAB1 744 " --> pdb=" O GLYB1 740 " (cutoff:3.500A) Proline residue: B1 755 - end of helix Processing helix chain 'B1' and resid 759 through 777 removed outlier: 3.586A pdb=" N GLUB1 768 " --> pdb=" O TYRB1 764 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N LEUB1 771 " --> pdb=" O ARGB1 767 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N ILEB1 772 " --> pdb=" O GLUB1 768 " (cutoff:3.500A) Processing helix chain 'B1' and resid 781 through 798 removed outlier: 4.076A pdb=" N LYSB1 793 " --> pdb=" O LEUB1 789 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLNB1 794 " --> pdb=" O LYSB1 790 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLYB1 797 " --> pdb=" O LYSB1 793 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N THRB1 798 " --> pdb=" O GLNB1 794 " (cutoff:3.500A) Processing helix chain 'B1' and resid 802 through 818 removed outlier: 5.420A pdb=" N LEUB1 811 " --> pdb=" O LYSB1 807 " (cutoff:3.500A) Proline residue: B1 812 - end of helix Processing helix chain 'B1' and resid 820 through 827 removed outlier: 4.604A pdb=" N ALAB1 824 " --> pdb=" O GLNB1 820 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEUB1 825 " --> pdb=" O HISB1 821 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ASPB1 826 " --> pdb=" O ARGB1 822 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N ARGB1 827 " --> pdb=" O METB1 823 " (cutoff:3.500A) No H-bonds generated for 'chain 'B1' and resid 820 through 827' Processing helix chain 'B1' and resid 828 through 845 removed outlier: 3.762A pdb=" N GLNB1 832 " --> pdb=" O ARGB1 828 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEUB1 833 " --> pdb=" O ASNB1 829 " (cutoff:3.500A) Processing helix chain 'B1' and resid 846 through 860 removed outlier: 3.762A pdb=" N ARGB1 852 " --> pdb=" O GLUB1 848 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ASPB1 855 " --> pdb=" O SERB1 851 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ASPB1 856 " --> pdb=" O ARGB1 852 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N LEUB1 857 " --> pdb=" O ILEB1 853 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N LYSB1 858 " --> pdb=" O VALB1 854 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N ASPB1 859 " --> pdb=" O ASPB1 855 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N GLUB1 860 " --> pdb=" O ASPB1 856 " (cutoff:3.500A) Processing helix chain 'B1' and resid 861 through 879 Processing helix chain 'B1' and resid 885 through 903 removed outlier: 4.274A pdb=" N GLUB1 890 " --> pdb=" O HISB1 886 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N GLNB1 891 " --> pdb=" O LYSB1 887 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLNB1 903 " --> pdb=" O ALAB1 899 " (cutoff:3.500A) Processing helix chain 'B1' and resid 908 through 922 removed outlier: 3.552A pdb=" N GLYB1 922 " --> pdb=" O VALB1 918 " (cutoff:3.500A) Processing helix chain 'B1' and resid 926 through 942 Proline residue: B1 930 - end of helix removed outlier: 3.577A pdb=" N GLYB1 934 " --> pdb=" O PROB1 930 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TRPB1 938 " --> pdb=" O GLYB1 934 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASNB1 941 " --> pdb=" O LEUB1 937 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N ASNB1 942 " --> pdb=" O TRPB1 938 " (cutoff:3.500A) Processing helix chain 'B1' and resid 944 through 966 removed outlier: 4.610A pdb=" N ARGB1 948 " --> pdb=" O SERB1 944 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLNB1 949 " --> pdb=" O ALAB1 945 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N VALB1 960 " --> pdb=" O SERB1 956 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N VALB1 961 " --> pdb=" O ARGB1 957 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N METB1 962 " --> pdb=" O THRB1 958 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LYSB1 963 " --> pdb=" O ALAB1 959 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N THRB1 964 " --> pdb=" O VALB1 960 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N CYSB1 965 " --> pdb=" O VALB1 961 " (cutoff:3.500A) Processing helix chain 'B1' and resid 967 through 982 removed outlier: 4.308A pdb=" N METB1 971 " --> pdb=" O GLUB1 967 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N VALB1 976 " --> pdb=" O GLYB1 972 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N GLUB1 980 " --> pdb=" O VALB1 976 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N TYRB1 981 " --> pdb=" O VALB1 977 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEUB1 982 " --> pdb=" O LEUB1 978 " (cutoff:3.500A) Processing helix chain 'B1' and resid 986 through 1005 removed outlier: 3.615A pdb=" N SERB1 992 " --> pdb=" O GLUB1 988 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLYB11005 " --> pdb=" O VALB11001 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1013 through 1025 removed outlier: 3.601A pdb=" N LEUB11017 " --> pdb=" O ILEB11013 " (cutoff:3.500A) Proline residue: B11018 - end of helix Proline residue: B11022 - end of helix removed outlier: 4.439A pdb=" N LYSB11025 " --> pdb=" O THRB11021 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1028 through 1045 Processing helix chain 'B1' and resid 1051 through 1067 removed outlier: 6.375A pdb=" N TRPB11055 " --> pdb=" O SERB11051 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N METB11056 " --> pdb=" O ALAB11052 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N GLUB11061 " --> pdb=" O ARGB11057 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LEUB11063 " --> pdb=" O CYSB11059 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N GLUB11064 " --> pdb=" O PHEB11060 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEUB11066 " --> pdb=" O LEUB11062 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N LYSB11067 " --> pdb=" O LEUB11063 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1070 through 1089 removed outlier: 5.913A pdb=" N ARGB11074 " --> pdb=" O LYSB11070 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARGB11075 " --> pdb=" O LYSB11071 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N VALB11078 " --> pdb=" O ARGB11074 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ASNB11079 " --> pdb=" O ARGB11075 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1090 through 1102 removed outlier: 4.768A pdb=" N LEUB11094 " --> pdb=" O PROB11090 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ALAB11095 " --> pdb=" O HISB11091 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEUB11101 " --> pdb=" O LEUB11097 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N LYSB11102 " --> pdb=" O LEUB11098 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1105 through 1124 removed outlier: 6.367A pdb=" N VALB11110 " --> pdb=" O ARGB11106 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N CYSB11111 " --> pdb=" O GLNB11107 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N THRB11112 " --> pdb=" O ASNB11108 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALAB11115 " --> pdb=" O CYSB11111 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N SERB11124 " --> pdb=" O ALAB11120 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1125 through 1139 Proline residue: B11130 - end of helix removed outlier: 4.236A pdb=" N TYRB11136 " --> pdb=" O LEUB11132 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ARGB11137 " --> pdb=" O METB11133 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N VALB11138 " --> pdb=" O ASNB11134 " (cutoff:3.500A) Proline residue: B11139 - end of helix Processing helix chain 'B1' and resid 1140 through 1159 Processing helix chain 'B1' and resid 1161 through 1166 removed outlier: 4.415A pdb=" N TYRB11165 " --> pdb=" O METB11161 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEB11166 " --> pdb=" O GLYB11162 " (cutoff:3.500A) No H-bonds generated for 'chain 'B1' and resid 1161 through 1166' Processing helix chain 'B1' and resid 1167 through 1180 Proline residue: B11171 - end of helix removed outlier: 3.707A pdb=" N ASPB11175 " --> pdb=" O PROB11171 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N METB11178 " --> pdb=" O GLUB11174 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASPB11179 " --> pdb=" O ASPB11175 " (cutoff:3.500A) removed outlier: 5.902A pdb=" N ARGB11180 " --> pdb=" O ALAB11176 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1181 through 1200 removed outlier: 3.801A pdb=" N ARGB11185 " --> pdb=" O ASPB11181 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N TYRB11200 " --> pdb=" O SERB11196 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1204 through 1216 removed outlier: 3.776A pdb=" N LEUB11208 " --> pdb=" O CYSB11204 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASNB11209 " --> pdb=" O GLUB11205 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASNB11213 " --> pdb=" O ASNB11209 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N TYRB11214 " --> pdb=" O HISB11210 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1223 through 1241 removed outlier: 4.591A pdb=" N VALB11239 " --> pdb=" O GLUB11235 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALAB11240 " --> pdb=" O GLYB11236 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1242 through 1256 removed outlier: 3.602A pdb=" N METB11246 " --> pdb=" O GLYB11242 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N GLNB11252 " --> pdb=" O GLNB11248 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N GLYB11253 " --> pdb=" O TYRB11249 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LEUB11254 " --> pdb=" O CYSB11250 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N PHEB11255 " --> pdb=" O LEUB11251 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N HISB11256 " --> pdb=" O GLNB11252 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1258 through 1276 removed outlier: 4.182A pdb=" N VALB11264 " --> pdb=" O LYSB11260 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1277 through 1284 removed outlier: 4.280A pdb=" N ILEB11281 " --> pdb=" O GLNB11277 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N ALAB11282 " --> pdb=" O ASPB11278 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N HISB11283 " --> pdb=" O ALAB11279 " (cutoff:3.500A) Processing helix chain 'B1' and resid 1297 through 1302 removed outlier: 3.820A pdb=" N ASPB11301 " --> pdb=" O ARGB11297 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYRB11302 " --> pdb=" O TYRB11298 " (cutoff:3.500A) No H-bonds generated for 'chain 'B1' and resid 1297 through 1302' Processing sheet with id= 1, first strand: chain '5O' and resid 59 through 63 removed outlier: 3.843A pdb=" N MET5O 60 " --> pdb=" O MET5O 353 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N ILE5O 341 " --> pdb=" O HIS5O 336 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain '5O' and resid 70 through 75 removed outlier: 5.477A pdb=" N THR5O 80 " --> pdb=" O HIS5O 75 " (cutoff:3.500A) removed outlier: 7.881A pdb=" N SER5O 79 " --> pdb=" O VAL5O 95 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N GLY5O 85 " --> pdb=" O LEU5O 89 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N LEU5O 89 " --> pdb=" O GLY5O 85 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA5O 103 " --> pdb=" O LEU5O 92 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain '5O' and resid 113 through 117 removed outlier: 4.514A pdb=" N THR5O 132 " --> pdb=" O SER5O 128 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain '5O' and resid 156 through 160 removed outlier: 4.388A pdb=" N LEU5O 166 " --> pdb=" O ALA5O 160 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N GLY5O 174 " --> pdb=" O ASN5O 192 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N GLN5O 188 " --> pdb=" O LEU5O 178 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain '5O' and resid 197 through 202 removed outlier: 6.476A pdb=" N GLN5O 207 " --> pdb=" O ASN5O 202 " (cutoff:3.500A) removed outlier: 8.418A pdb=" N ASP5O 206 " --> pdb=" O LEU5O 222 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain '5O' and resid 239 through 244 removed outlier: 6.510A pdb=" N TYR5O 249 " --> pdb=" O SER5O 244 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N SER5O 248 " --> pdb=" O VAL5O 264 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA5O 254 " --> pdb=" O THR5O 258 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N THR5O 258 " --> pdb=" O ALA5O 254 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS5O 275 " --> pdb=" O VAL5O 261 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain '5O' and resid 290 through 294 removed outlier: 4.864A pdb=" N ARG5O 290 " --> pdb=" O GLY5O 303 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N LYS5O 299 " --> pdb=" O SER5O 294 " (cutoff:3.500A) removed outlier: 8.493A pdb=" N SER5O 298 " --> pdb=" O THR5O 314 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA5O 302 " --> pdb=" O TYR5O 310 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N TYR5O 310 " --> pdb=" O ALA5O 302 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N VAL5O 311 " --> pdb=" O LEU5O 320 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ARG5O 318 " --> pdb=" O ASP5O 313 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain '5O' and resid 308 through 311 Processing sheet with id= 9, first strand: chain 'B4' and resid 40 through 44 removed outlier: 5.661A pdb=" N ALAB4 13 " --> pdb=" O PHEB4 61 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain '13' and resid 41 through 44 Processing sheet with id= 11, first strand: chain '13' and resid 54 through 59 removed outlier: 4.598A pdb=" N ARG13 54 " --> pdb=" O TYR13 50 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N ASN13 45 " --> pdb=" O LYS13 31 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LYS13 31 " --> pdb=" O ASN13 45 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N HIS13 16 " --> pdb=" O LEU13 32 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N PHE13 70 " --> pdb=" O GLU13 21 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain '4B' and resid 225 through 228 removed outlier: 4.972A pdb=" N CYS4B 225 " --> pdb=" O LEU4B 518 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU4B 518 " --> pdb=" O CYS4B 225 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N THR4B 515 " --> pdb=" O SER4B 511 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N THR4B 509 " --> pdb=" O LYS4B 517 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N LEU4B 506 " --> pdb=" O SER4B 501 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N GLY4B 497 " --> pdb=" O CYS4B 510 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain '4B' and resid 236 through 240 removed outlier: 3.710A pdb=" N TYR4B 236 " --> pdb=" O ALA4B 249 " (cutoff:3.500A) removed outlier: 5.814A pdb=" N MET4B 245 " --> pdb=" O SER4B 240 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N LEU4B 254 " --> pdb=" O CYS4B 250 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain '4B' and resid 278 through 282 removed outlier: 3.983A pdb=" N ALA4B 278 " --> pdb=" O CYS4B 299 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N ASN4B 295 " --> pdb=" O HIS4B 282 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain '4B' and resid 328 through 332 removed outlier: 3.965A pdb=" N ARG4B 328 " --> pdb=" O THR4B 341 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N PHE4B 337 " --> pdb=" O HIS4B 332 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N ARG4B 336 " --> pdb=" O LEU4B 352 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N SER4B 346 " --> pdb=" O CYS4B 342 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU4B 359 " --> pdb=" O LEU4B 349 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain '4B' and resid 370 through 374 removed outlier: 5.238A pdb=" N LEU4B 379 " --> pdb=" O HIS4B 374 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL4B 391 " --> pdb=" O MET4B 401 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain '4B' and resid 412 through 416 removed outlier: 5.568A pdb=" N HIS4B 421 " --> pdb=" O SER4B 416 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N TYR4B 420 " --> pdb=" O LEU4B 436 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain '4B' and resid 454 through 458 removed outlier: 4.882A pdb=" N GLY4B 454 " --> pdb=" O GLY4B 468 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N PHE4B 464 " --> pdb=" O GLU4B 458 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA4B 469 " --> pdb=" O THR4B 473 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N THR4B 473 " --> pdb=" O ALA4B 469 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA4B 474 " --> pdb=" O LEU4B 488 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain '5e' and resid 56 through 59 Processing sheet with id= 20, first strand: chain '5e' and resid 69 through 73 removed outlier: 8.443A pdb=" N ASN5e 40 " --> pdb=" O SER5e 66 " (cutoff:3.500A) removed outlier: 7.069A pdb=" N ARG5e 30 " --> pdb=" O VAL5e 90 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N LEU5e 86 " --> pdb=" O TRP5e 34 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain '1e' and resid 56 through 59 Processing sheet with id= 22, first strand: chain '1e' and resid 69 through 73 removed outlier: 8.854A pdb=" N ASN1e 40 " --> pdb=" O SER1e 66 " (cutoff:3.500A) removed outlier: 7.034A pdb=" N ARG1e 30 " --> pdb=" O VAL1e 90 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU1e 86 " --> pdb=" O TRP1e 34 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain '1K' and resid 131 through 135 removed outlier: 4.929A pdb=" N TYR1K 146 " --> pdb=" O VAL1K 135 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain '41' and resid 52 through 55 removed outlier: 4.555A pdb=" N THR41 23 " --> pdb=" O LEU41 19 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain '11' and resid 52 through 55 removed outlier: 4.456A pdb=" N THR11 23 " --> pdb=" O LEU11 19 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain '51' and resid 52 through 55 removed outlier: 4.554A pdb=" N THR51 23 " --> pdb=" O LEU51 19 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'R' and resid 424 through 430 Processing sheet with id= 28, first strand: chain '1f' and resid 56 through 60 removed outlier: 6.028A pdb=" N THR1f 47 " --> pdb=" O LEU1f 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ASN1f 46 " --> pdb=" O TYR1f 32 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N TYR1f 32 " --> pdb=" O ASN1f 46 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain '4e' and resid 54 through 58 removed outlier: 6.284A pdb=" N MET4e 54 " --> pdb=" O GLY4e 81 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLY4e 81 " --> pdb=" O MET4e 54 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain '4e' and resid 70 through 74 removed outlier: 5.837A pdb=" N ALA4e 61 " --> pdb=" O LEU4e 74 " (cutoff:3.500A) removed outlier: 7.528A pdb=" N MET4e 41 " --> pdb=" O LEU4e 35 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LEU4e 35 " --> pdb=" O MET4e 41 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain '66' and resid 43 through 46 Processing sheet with id= 32, first strand: chain '66' and resid 56 through 59 removed outlier: 3.911A pdb=" N THR66 48 " --> pdb=" O LYS66 59 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ARG66 18 " --> pdb=" O LEU66 34 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain '22' and resid 89 through 96 removed outlier: 5.095A pdb=" N THR22 75 " --> pdb=" O ASN22 49 " (cutoff:3.500A) removed outlier: 8.445A pdb=" N ASN22 49 " --> pdb=" O THR22 75 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL22 108 " --> pdb=" O ASN22 45 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain '67' and resid 67 through 71 removed outlier: 5.972A pdb=" N ASP67 67 " --> pdb=" O MET67 55 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N THR67 51 " --> pdb=" O LEU67 71 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG67 31 " --> pdb=" O PHE67 27 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain '62' and resid 37 through 41 Processing sheet with id= 36, first strand: chain '62' and resid 43 through 46 removed outlier: 4.904A pdb=" N SER62 24 " --> pdb=" O THR62 46 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N LEU62 23 " --> pdb=" O LEU62 19 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain '2B' and resid 39 through 42 removed outlier: 3.600A pdb=" N ASP2B 39 " --> pdb=" O ILE2B 55 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N THR2B 8 " --> pdb=" O ALA2B 84 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N PHE2B 72 " --> pdb=" O MET2B 79 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain '53' and resid 41 through 44 Processing sheet with id= 39, first strand: chain '53' and resid 54 through 59 removed outlier: 4.757A pdb=" N ARG53 54 " --> pdb=" O TYR53 50 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N ASN53 45 " --> pdb=" O LYS53 31 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LYS53 31 " --> pdb=" O ASN53 45 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N HIS53 16 " --> pdb=" O LEU53 32 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'A2' and resid 53 through 56 Processing sheet with id= 41, first strand: chain 'A2' and resid 118 through 122 removed outlier: 4.260A pdb=" N LYSA2 118 " --> pdb=" O ASPA2 137 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLNA2 135 " --> pdb=" O THRA2 120 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHEA2 134 " --> pdb=" O LEUA2 208 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N LEUA2 208 " --> pdb=" O PHEA2 134 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N LYSA2 204 " --> pdb=" O TYRA2 138 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLNA2 205 " --> pdb=" O ASNA2 200 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N TRPA2 196 " --> pdb=" O GLNA2 209 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'A2' and resid 147 through 153 removed outlier: 3.663A pdb=" N GLNA2 167 " --> pdb=" O VALA2 183 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'B2' and resid 647 through 650 removed outlier: 5.525A pdb=" N ASNB2 647 " --> pdb=" O ALAB2 667 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain '2f' and resid 40 through 45 removed outlier: 7.522A pdb=" N MET2f 40 " --> pdb=" O CYS2f 66 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N CYS2f 66 " --> pdb=" O MET2f 40 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain '2f' and resid 57 through 60 removed outlier: 5.673A pdb=" N THR2f 47 " --> pdb=" O LEU2f 59 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N ASN2f 46 " --> pdb=" O TYR2f 32 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N TYR2f 32 " --> pdb=" O ASN2f 46 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain '4f' and resid 40 through 45 removed outlier: 6.883A pdb=" N MET4f 40 " --> pdb=" O CYS4f 66 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N CYS4f 66 " --> pdb=" O MET4f 40 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain '4f' and resid 57 through 60 removed outlier: 3.942A pdb=" N GLY4f 57 " --> pdb=" O GLU4f 49 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N THR4f 47 " --> pdb=" O LEU4f 59 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ASN4f 46 " --> pdb=" O TYR4f 32 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N TYR4f 32 " --> pdb=" O ASN4f 46 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL4f 75 " --> pdb=" O PRO4f 18 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain '5C' and resid 183 through 189 removed outlier: 5.613A pdb=" N GLY5C 136 " --> pdb=" O THR5C 205 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA5C 252 " --> pdb=" O ASP5C 223 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N ASN5C 306 " --> pdb=" O VAL5C 253 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain '5C' and resid 347 through 351 Processing sheet with id= 50, first strand: chain '5C' and resid 474 through 479 removed outlier: 7.068A pdb=" N LEU5C 474 " --> pdb=" O GLU5C 567 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU5C 567 " --> pdb=" O LEU5C 474 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N ASP5C 521 " --> pdb=" O GLY5C 511 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain '5C' and resid 480 through 483 Processing sheet with id= 52, first strand: chain '5C' and resid 499 through 502 removed outlier: 7.163A pdb=" N GLY5C 499 " --> pdb=" O ALA5C 546 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain '5C' and resid 617 through 622 removed outlier: 3.557A pdb=" N THR5C 618 " --> pdb=" O LEU5C 630 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU5C 626 " --> pdb=" O GLU5C 622 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N HIS5C 627 " --> pdb=" O VAL5C 592 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N ALA5C 591 " --> pdb=" O ALA5C 656 " (cutoff:3.500A) removed outlier: 8.040A pdb=" N ASP5C 652 " --> pdb=" O VAL5C 595 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain '5C' and resid 662 through 666 removed outlier: 6.586A pdb=" N LYS5C 872 " --> pdb=" O THR5C 858 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain '5C' and resid 673 through 678 removed outlier: 3.541A pdb=" N THR5C 678 " --> pdb=" O ASN5C 683 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ASN5C 683 " --> pdb=" O THR5C 678 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR5C 686 " --> pdb=" O LEU5C 792 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N ASN5C 743 " --> pdb=" O GLY5C 736 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA5C 734 " --> pdb=" O LEU5C 745 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain '5C' and resid 682 through 686 removed outlier: 9.321A pdb=" N LYS5C 682 " --> pdb=" O ALA5C 797 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N ALA5C 797 " --> pdb=" O LYS5C 682 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain '5C' and resid 827 through 838 No H-bonds generated for sheet with id= 57 Processing sheet with id= 58, first strand: chain '5C' and resid 859 through 863 removed outlier: 5.029A pdb=" N LEU5C 868 " --> pdb=" O ILE5C 863 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain '5X' and resid 379 through 382 removed outlier: 3.519A pdb=" N ALA5X 435 " --> pdb=" O BTHR5X 606 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain '5X' and resid 640 through 646 removed outlier: 4.875A pdb=" N THR5X 721 " --> pdb=" O LEU5X 694 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain '42' and resid 65 through 68 Processing sheet with id= 62, first strand: chain '42' and resid 89 through 97 removed outlier: 4.926A pdb=" N LYS42 50 " --> pdb=" O CYS42 46 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain '1b' and resid 40 through 43 Processing sheet with id= 64, first strand: chain '1b' and resid 60 through 68 removed outlier: 5.898A pdb=" N CYS1b 45 " --> pdb=" O LEU1b 67 " (cutoff:3.500A) removed outlier: 5.853A pdb=" N ASP1b 44 " --> pdb=" O THR1b 30 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N THR1b 30 " --> pdb=" O ASP1b 44 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N TYR1b 15 " --> pdb=" O PHE1b 31 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain '1A' and resid 42 through 45 removed outlier: 4.242A pdb=" N PHE1A 75 " --> pdb=" O MET1A 82 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain '5f' and resid 40 through 45 removed outlier: 7.621A pdb=" N MET5f 40 " --> pdb=" O CYS5f 66 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N CYS5f 66 " --> pdb=" O MET5f 40 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain '5f' and resid 47 through 51 removed outlier: 4.858A pdb=" N MET5f 27 " --> pdb=" O LEU5f 23 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain '4D' and resid 34 through 37 removed outlier: 5.945A pdb=" N GLN4D 34 " --> pdb=" O THR4D 105 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain '63' and resid 52 through 55 Processing sheet with id= 70, first strand: chain '63' and resid 71 through 83 removed outlier: 4.139A pdb=" N GLU63 72 " --> pdb=" O ASP63 67 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ASP63 56 " --> pdb=" O ARG63 42 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ARG63 42 " --> pdb=" O ASP63 56 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ARG63 37 " --> pdb=" O MET63 33 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLU63 27 " --> pdb=" O LEU63 43 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '2b' and resid 40 through 43 Processing sheet with id= 72, first strand: chain '2b' and resid 59 through 68 removed outlier: 5.924A pdb=" N ALA2b 59 " --> pdb=" O PRO2b 53 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ARG2b 61 " --> pdb=" O ILE2b 51 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N CYS2b 45 " --> pdb=" O LEU2b 67 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N ASP2b 44 " --> pdb=" O THR2b 30 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N THR2b 30 " --> pdb=" O ASP2b 44 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N TYR2b 15 " --> pdb=" O PHE2b 31 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ARG2b 16 " --> pdb=" O GLU2b 83 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N SER2b 79 " --> pdb=" O ILE2b 20 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'B3' and resid 2 through 8 removed outlier: 5.754A pdb=" N PHEB3 2 " --> pdb=" O PHEB31132 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N ILEB31126 " --> pdb=" O LEUB3 8 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N GLYB31125 " --> pdb=" O THRB31121 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'B3' and resid 16 through 20 removed outlier: 3.905A pdb=" N LYSB3 49 " --> pdb=" O ASPB3 44 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'B3' and resid 64 through 69 removed outlier: 7.905A pdb=" N ASPB3 76 " --> pdb=" O TYRB3 92 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N TYRB3 92 " --> pdb=" O ASPB3 76 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ILEB3 89 " --> pdb=" O ILEB3 102 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'B3' and resid 119 through 124 removed outlier: 5.592A pdb=" N ALAB3 129 " --> pdb=" O ASPB3 124 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N ARGB3 128 " --> pdb=" O LEUB3 144 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N GLNB3 138 " --> pdb=" O ALAB3 134 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ILEB3 143 " --> pdb=" O SERB3 155 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'B3' and resid 169 through 173 removed outlier: 4.375A pdb=" N HISB3 169 " --> pdb=" O LEUB3 185 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N METB3 181 " --> pdb=" O VALB3 173 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'B3' and resid 247 through 252 removed outlier: 6.960A pdb=" N VALB3 248 " --> pdb=" O LYSB3 259 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LYSB3 259 " --> pdb=" O VALB3 248 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N ASNB3 254 " --> pdb=" O ILEB3 271 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'B3' and resid 289 through 295 removed outlier: 3.839A pdb=" N CYSB3 289 " --> pdb=" O GLNB3 304 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLNB3 304 " --> pdb=" O CYSB3 289 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALAB3 291 " --> pdb=" O LEUB3 302 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N METB3 298 " --> pdb=" O THRB3 295 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N PHEB3 299 " --> pdb=" O LEUB3 315 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N LEUB3 315 " --> pdb=" O PHEB3 299 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ASPB3 309 " --> pdb=" O THRB3 305 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N ILEB3 325 " --> pdb=" O SERB3 375 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'B3' and resid 337 through 343 removed outlier: 7.271A pdb=" N ALAB3 338 " --> pdb=" O VALB3 349 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N VALB3 349 " --> pdb=" O ALAB3 338 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N CYSB3 340 " --> pdb=" O LEUB3 347 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEUB3 347 " --> pdb=" O CYSB3 340 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N LEUB3 342 " --> pdb=" O GLYB3 345 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N GLYB3 345 " --> pdb=" O ILEB3 361 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N LEUB3 358 " --> pdb=" O VALB3 398 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'B3' and resid 409 through 414 removed outlier: 4.318A pdb=" N PHEB3 409 " --> pdb=" O ALAB3 426 " (cutoff:3.500A) removed outlier: 5.518A pdb=" N HISB3 440 " --> pdb=" O PROB3 421 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N SERB3 433 " --> pdb=" O LEUB3 781 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARGB3 439 " --> pdb=" O ASNB3 775 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'B3' and resid 444 through 447 removed outlier: 6.864A pdb=" N ILEB3 764 " --> pdb=" O METB3 447 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N ASNB3 760 " --> pdb=" O LEUB3 452 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'B3' and resid 458 through 462 removed outlier: 4.591A pdb=" N ALAB3 481 " --> pdb=" O PHEB3 478 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N VALB3 484 " --> pdb=" O GLUB3 493 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N GLUB3 493 " --> pdb=" O VALB3 484 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N SERB3 486 " --> pdb=" O VALB3 491 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N VALB3 491 " --> pdb=" O SERB3 486 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N GLYB3 488 " --> pdb=" O GLUB3 489 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'B3' and resid 507 through 510 removed outlier: 3.562A pdb=" N ARGB3 528 " --> pdb=" O ARGB3 532 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ARGB3 532 " --> pdb=" O ARGB3 528 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'B3' and resid 546 through 550 removed outlier: 4.904A pdb=" N GLNB3 553 " --> pdb=" O ASNB3 550 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N ARGB3 552 " --> pdb=" O METB3 568 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N METB3 568 " --> pdb=" O ARGB3 552 " (cutoff:3.500A) removed outlier: 5.396A pdb=" N TYRB3 565 " --> pdb=" O TYRB3 577 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N GLNB3 573 " --> pdb=" O ASPB3 569 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'B3' and resid 589 through 592 removed outlier: 3.506A pdb=" N CYSB3 589 " --> pdb=" O GLYB3 608 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THRB3 613 " --> pdb=" O LEUB3 609 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N ASNB3 612 " --> pdb=" O LEUB3 633 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N SERB3 629 " --> pdb=" O ILEB3 616 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'B3' and resid 639 through 644 removed outlier: 7.088A pdb=" N GLYB3 672 " --> pdb=" O THRB3 691 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'B3' and resid 700 through 705 removed outlier: 7.665A pdb=" N GLUB3 710 " --> pdb=" O SERB3 724 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N SERB3 724 " --> pdb=" O GLUB3 710 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N SERB3 719 " --> pdb=" O LEUB3 734 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'B3' and resid 741 through 747 removed outlier: 4.066A pdb=" N SERB3 747 " --> pdb=" O PROB3 751 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'B3' and resid 788 through 792 removed outlier: 3.732A pdb=" N ASNB3 796 " --> pdb=" O HISB3 791 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N SERB3 864 " --> pdb=" O LEUB3 882 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'B3' and resid 886 through 889 removed outlier: 6.438A pdb=" N GLYB3 908 " --> pdb=" O PHEB3 889 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N SERB3 890 " --> pdb=" O GLYB3 908 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'B3' and resid 941 through 945 Processing sheet with id= 93, first strand: chain 'B3' and resid 951 through 954 removed outlier: 3.896A pdb=" N ALAB3 951 " --> pdb=" O GLYB3 962 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N VALB3 969 " --> pdb=" O LYSB3 980 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'B3' and resid 992 through 995 removed outlier: 3.554A pdb=" N GLYB3 992 " --> pdb=" O SERB31003 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYSB31015 " --> pdb=" O GLNB31020 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N GLNB31020 " --> pdb=" O LYSB31015 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'B3' and resid 1035 through 1039 removed outlier: 3.814A pdb=" N THRB31035 " --> pdb=" O ALAB31047 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N THRB31043 " --> pdb=" O LEUB31039 " (cutoff:3.500A) removed outlier: 7.152A pdb=" N ASPB31042 " --> pdb=" O LEUB31058 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N LEUB31058 " --> pdb=" O ASPB31042 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASPB31048 " --> pdb=" O ASNB31052 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N ASNB31052 " --> pdb=" O ASPB31048 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N VALB31055 " --> pdb=" O ILEB31092 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'B3' and resid 37 through 41 removed outlier: 3.682A pdb=" N LEUB3 54 " --> pdb=" O LEUB3 40 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'B3' and resid 85 through 89 removed outlier: 7.375A pdb=" N GLYB3 85 " --> pdb=" O PHEB3 107 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'B3' and resid 137 through 142 removed outlier: 4.068A pdb=" N LYSB3 137 " --> pdb=" O LYSB3 162 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LYSB3 139 " --> pdb=" O ALAB3 160 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'B3' and resid 308 through 311 No H-bonds generated for sheet with id= 99 Processing sheet with id=100, first strand: chain 'B3' and resid 354 through 358 removed outlier: 5.889A pdb=" N GLYB3 354 " --> pdb=" O SERB3 403 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N SERB3 403 " --> pdb=" O GLYB3 354 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'B3' and resid 561 through 564 removed outlier: 5.748A pdb=" N GLYB3 561 " --> pdb=" O METB3 583 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYSB3 581 " --> pdb=" O LEUB3 563 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'B3' and resid 753 through 758 Processing sheet with id=103, first strand: chain 'B3' and resid 904 through 910 Processing sheet with id=104, first strand: chain 'B3' and resid 966 through 969 removed outlier: 3.679A pdb=" N VALB3 969 " --> pdb=" O CYSB3 981 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N CYSB3 981 " --> pdb=" O VALB3 969 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'B3' and resid 1052 through 1055 removed outlier: 3.692A pdb=" N METB31093 " --> pdb=" O VALB31055 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '1g' and resid 40 through 43 Processing sheet with id=107, first strand: chain '1g' and resid 54 through 58 removed outlier: 5.820A pdb=" N ASN1g 55 " --> pdb=" O GLU1g 47 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N CYS1g 45 " --> pdb=" O ILE1g 57 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N GLU1g 44 " --> pdb=" O ILE1g 30 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N ILE1g 30 " --> pdb=" O GLU1g 44 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N MET1g 48 " --> pdb=" O HIS1g 26 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N HIS1g 26 " --> pdb=" O MET1g 48 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG1g 25 " --> pdb=" O LEU1g 21 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N LYS1g 15 " --> pdb=" O LEU1g 31 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N LYS1g 16 " --> pdb=" O LEU1g 73 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N MET1g 69 " --> pdb=" O LYS1g 20 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '2g' and resid 40 through 43 Processing sheet with id=109, first strand: chain '2g' and resid 54 through 58 removed outlier: 5.765A pdb=" N CYS2g 45 " --> pdb=" O ILE2g 57 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N GLU2g 44 " --> pdb=" O ILE2g 30 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N ILE2g 30 " --> pdb=" O GLU2g 44 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N HIS2g 26 " --> pdb=" O MET2g 48 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL2g 27 " --> pdb=" O LEU2g 19 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LYS2g 15 " --> pdb=" O LEU2g 31 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N LYS2g 16 " --> pdb=" O LEU2g 73 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N MET2g 69 " --> pdb=" O LYS2g 20 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '23' and resid 41 through 44 Processing sheet with id=111, first strand: chain '23' and resid 54 through 59 removed outlier: 5.209A pdb=" N ARG23 54 " --> pdb=" O TYR23 50 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N TYR23 50 " --> pdb=" O ARG23 54 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N ASN23 45 " --> pdb=" O LYS23 31 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LYS23 31 " --> pdb=" O ASN23 45 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N VAL23 27 " --> pdb=" O THR23 49 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N HIS23 16 " --> pdb=" O LEU23 32 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '5b' and resid 40 through 43 Processing sheet with id=113, first strand: chain '5b' and resid 64 through 68 removed outlier: 6.156A pdb=" N CYS5b 45 " --> pdb=" O LEU5b 67 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N ASP5b 44 " --> pdb=" O THR5b 30 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N THR5b 30 " --> pdb=" O ASP5b 44 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N TYR5b 15 " --> pdb=" O PHE5b 31 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N ARG5b 16 " --> pdb=" O GLU5b 83 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '68' and resid 21 through 25 removed outlier: 3.579A pdb=" N ARG68 21 " --> pdb=" O THR68 17 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '68' and resid 28 through 31 removed outlier: 3.565A pdb=" N ASP68 31 " --> pdb=" O ASN68 35 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ASN68 35 " --> pdb=" O ASP68 31 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '43' and resid 55 through 58 removed outlier: 4.431A pdb=" N GLU43 26 " --> pdb=" O THR43 22 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain '5A' and resid 226 through 229 removed outlier: 6.340A pdb=" N GLN5A 226 " --> pdb=" O THR5A 418 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '5A' and resid 894 through 900 Processing sheet with id=119, first strand: chain '5A' and resid 1086 through 1090 Processing sheet with id=120, first strand: chain '5A' and resid 1184 through 1188 Processing sheet with id=121, first strand: chain '5A' and resid 1342 through 1346 Processing sheet with id=122, first strand: chain '5A' and resid 1500 through 1503 removed outlier: 7.382A pdb=" N GLY5A1500 " --> pdb=" O SER5A1756 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '5A' and resid 1608 through 1611 removed outlier: 5.549A pdb=" N THR5A1699 " --> pdb=" O LYS5A1659 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TRP5A1661 " --> pdb=" O THR5A1699 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N GLY5A1700 " --> pdb=" O ASN5A1717 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N LEU5A1702 " --> pdb=" O TYR5A1715 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '5A' and resid 1883 through 1887 removed outlier: 7.640A pdb=" N ASP5A1782 " --> pdb=" O THR5A1864 " (cutoff:3.500A) removed outlier: 8.457A pdb=" N ILE5A1777 " --> pdb=" O PRO5A1812 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N GLN5A1816 " --> pdb=" O ASN5A1811 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN5A1913 " --> pdb=" O ILE5A1821 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain '5A' and resid 2175 through 2181 removed outlier: 3.605A pdb=" N GLY5A2176 " --> pdb=" O LEU5A2128 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N ILE5A2124 " --> pdb=" O THR5A2180 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N TYR5A2129 " --> pdb=" O ARG5A2143 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N GLN5A2260 " --> pdb=" O TYR5A2102 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5A' and resid 2212 through 2219 Processing sheet with id=127, first strand: chain '5A' and resid 2270 through 2274 Processing sheet with id=128, first strand: chain '5A' and resid 2126 through 2129 Processing sheet with id=129, first strand: chain 'A3' and resid 405 through 409 Processing sheet with id=130, first strand: chain 'U' and resid 140 through 143 removed outlier: 3.990A pdb=" N LYS U 141 " --> pdb=" O CYS U 136 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N ALA U 133 " --> pdb=" O LEU U 167 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N VAL U 163 " --> pdb=" O LEU U 137 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N LYS U 171 " --> pdb=" O ASN U 166 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'U' and resid 212 through 215 removed outlier: 4.820A pdb=" N THR U 219 " --> pdb=" O ALA U 215 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'U' and resid 226 through 229 removed outlier: 3.571A pdb=" N GLY U 227 " --> pdb=" O ALA U 293 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'U' and resid 382 through 390 removed outlier: 4.055A pdb=" N THR U 358 " --> pdb=" O THR U 383 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ILE U 356 " --> pdb=" O VAL U 385 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ASN U 437 " --> pdb=" O LEU U 361 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'U' and resid 391 through 395 removed outlier: 5.218A pdb=" N TYR U 549 " --> pdb=" O ILE U 455 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N ILE U 501 " --> pdb=" O LEU U 520 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LYS U 526 " --> pdb=" O HIS U 521 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N TRP U 527 " --> pdb=" O ILE U 538 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'U' and resid 458 through 461 removed outlier: 4.372A pdb=" N PHE U 464 " --> pdb=" O ASN U 461 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'U' and resid 351 through 354 removed outlier: 7.172A pdb=" N GLN U 351 " --> pdb=" O PRO U 448 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '5D' and resid 55 through 61 Processing sheet with id=138, first strand: chain '5D' and resid 90 through 93 Processing sheet with id=139, first strand: chain '52' and resid 89 through 97 Processing sheet with id=140, first strand: chain '12' and resid 89 through 96 removed outlier: 3.801A pdb=" N LYS12 50 " --> pdb=" O CYS12 46 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '64' and resid 38 through 41 Processing sheet with id=142, first strand: chain '64' and resid 54 through 57 removed outlier: 3.884A pdb=" N TRP64 54 " --> pdb=" O CYS64 45 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N GLU64 23 " --> pdb=" O LEU64 19 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '2e' and resid 69 through 75 removed outlier: 3.550A pdb=" N SER2e 70 " --> pdb=" O HIS2e 65 " (cutoff:3.500A) removed outlier: 5.670A pdb=" N ALA2e 61 " --> pdb=" O LEU2e 74 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ASP2e 60 " --> pdb=" O CYS2e 46 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N CYS2e 46 " --> pdb=" O ASP2e 60 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N ASN2e 40 " --> pdb=" O SER2e 66 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N MET2e 41 " --> pdb=" O LEU2e 35 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N LEU2e 35 " --> pdb=" O MET2e 41 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '1C' and resid 3 through 7 removed outlier: 3.605A pdb=" N THR1C 11 " --> pdb=" O CYS1C 6 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain '5g' and resid 25 through 29 removed outlier: 6.774A pdb=" N LYS5g 16 " --> pdb=" O LEU5g 73 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N MET5g 69 " --> pdb=" O LYS5g 20 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain '5g' and resid 45 through 48 removed outlier: 5.571A pdb=" N CYS5g 45 " --> pdb=" O ILE5g 57 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N ASN5g 55 " --> pdb=" O GLU5g 47 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain '4g' and resid 25 through 29 removed outlier: 6.774A pdb=" N LYS4g 16 " --> pdb=" O LEU4g 73 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N MET4g 69 " --> pdb=" O LYS4g 20 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain '4g' and resid 45 through 48 removed outlier: 5.570A pdb=" N CYS4g 45 " --> pdb=" O ILE4g 57 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N ASN4g 55 " --> pdb=" O GLU4g 47 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'K' and resid 699 through 705 removed outlier: 4.696A pdb=" N LEU K 763 " --> pdb=" O ILE K 719 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG K 755 " --> pdb=" O VAL K 766 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'K' and resid 928 through 935 removed outlier: 5.015A pdb=" N ARG K 940 " --> pdb=" O ASP K 935 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain '4b' and resid 45 through 48 removed outlier: 4.888A pdb=" N ARG4b 25 " --> pdb=" O LEU4b 21 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU4b 21 " --> pdb=" O ARG4b 25 " (cutoff:3.500A) removed outlier: 7.575A pdb=" N ARG4b 16 " --> pdb=" O GLU4b 83 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain '4A' and resid 629 through 633 removed outlier: 7.093A pdb=" N LYS4A 629 " --> pdb=" O ARG4A 549 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N VAL4A 545 " --> pdb=" O VAL4A 633 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N VAL4A 579 " --> pdb=" O HIS4A 576 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N HIS4A 576 " --> pdb=" O VAL4A 579 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N GLU4A 645 " --> pdb=" O LEU4A 569 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N GLY4A 571 " --> pdb=" O GLU4A 645 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS4A 647 " --> pdb=" O GLY4A 571 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N VAL4A 573 " --> pdb=" O LYS4A 647 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain '4A' and resid 540 through 545 Processing sheet with id=154, first strand: chain '21' and resid 52 through 55 removed outlier: 4.212A pdb=" N THR21 23 " --> pdb=" O LEU21 19 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain '2A' and resid 13 through 16 removed outlier: 4.334A pdb=" N ALA2A 13 " --> pdb=" O ASP2A 25 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU2A 26 " --> pdb=" O ASP2A 48 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N SER2A 50 " --> pdb=" O LEU2A 26 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ASN2A 72 " --> pdb=" O PHE2A 49 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N THR2A 96 " --> pdb=" O VAL2A 71 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N LEU2A 121 " --> pdb=" O LEU2A 95 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain '65' and resid 49 through 52 Processing sheet with id=157, first strand: chain '65' and resid 62 through 65 removed outlier: 6.827A pdb=" N GLU65 56 " --> pdb=" O ARG65 65 " (cutoff:3.500A) removed outlier: 8.237A pdb=" N ASP65 33 " --> pdb=" O ILE65 59 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N LYS65 34 " --> pdb=" O MET65 30 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain '65' and resid 53 through 56 removed outlier: 3.658A pdb=" N ILE65 66 " --> pdb=" O GLU65 56 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain '5B' and resid 434 through 438 removed outlier: 3.727A pdb=" N PHE5B 435 " --> pdb=" O HIS5B 446 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL5B 808 " --> pdb=" O GLY5B 781 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain '5B' and resid 498 through 503 removed outlier: 3.923A pdb=" N LEU5B 611 " --> pdb=" O LYS5B 537 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain '5B' and resid 831 through 835 removed outlier: 7.864A pdb=" N THR5B 831 " --> pdb=" O LEU5B 844 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain '5B' and resid 1183 through 1192 removed outlier: 5.249A pdb=" N LYS5B1183 " --> pdb=" O ASP5B1207 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain '5B' and resid 1235 through 1243 removed outlier: 8.232A pdb=" N SER5B1217 " --> pdb=" O ALA5B1243 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N ALA5B1220 " --> pdb=" O ASP5B1273 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N CYS5B1278 " --> pdb=" O SER5B1272 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain '5B' and resid 1345 through 1350 Processing sheet with id=165, first strand: chain '5B' and resid 1522 through 1529 Processing sheet with id=166, first strand: chain '5B' and resid 1666 through 1671 removed outlier: 8.135A pdb=" N THR5B1666 " --> pdb=" O TYR5B1679 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain '5B' and resid 1802 through 1805 Processing sheet with id=168, first strand: chain '5B' and resid 2016 through 2023 removed outlier: 7.396A pdb=" N ASN5B2016 " --> pdb=" O GLU5B2044 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA5B2088 " --> pdb=" O LEU5B2041 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N ARG5B2043 " --> pdb=" O GLN5B2086 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLN5B2086 " --> pdb=" O ARG5B2043 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain '5B' and resid 2078 through 2083 removed outlier: 6.360A pdb=" N GLY5B2063 " --> pdb=" O ASP5B2111 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASP5B2111 " --> pdb=" O GLY5B2063 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLN5B2118 " --> pdb=" O PHE5B2108 " (cutoff:3.500A) 5677 hydrogen bonds defined for protein. 16641 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 419 hydrogen bonds 758 hydrogen bond angles 0 basepair planarities 166 basepair parallelities 290 stacking parallelities Total time for adding SS restraints: 96.57 Time building geometry restraints manager: 48.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.11 - 1.26: 21424 1.26 - 1.41: 36671 1.41 - 1.57: 80953 1.57 - 1.72: 1231 1.72 - 1.87: 1131 Bond restraints: 141410 Sorted by residual: bond pdb=" O3' U 1 78 " pdb=" P G 1 79 " ideal model delta sigma weight residual 1.607 1.372 0.235 1.50e-02 4.44e+03 2.45e+02 bond pdb=" O3' U 1 2 " pdb=" P A 1 3 " ideal model delta sigma weight residual 1.607 1.388 0.219 1.50e-02 4.44e+03 2.13e+02 bond pdb=" CA PROB2 629 " pdb=" C PROB2 629 " ideal model delta sigma weight residual 1.517 1.388 0.129 9.30e-03 1.16e+04 1.93e+02 bond pdb=" CBQ M7M 4 0 " pdb=" CBX M7M 4 0 " ideal model delta sigma weight residual 1.295 1.510 -0.215 2.00e-02 2.50e+03 1.16e+02 bond pdb=" C VAL66 70 " pdb=" O VAL66 70 " ideal model delta sigma weight residual 1.236 1.132 0.103 1.03e-02 9.43e+03 1.00e+02 ... (remaining 141405 not shown) Histogram of bond angle deviations from ideal: 83.54 - 95.49: 24 95.49 - 107.45: 10457 107.45 - 119.40: 113623 119.40 - 131.36: 69194 131.36 - 143.31: 461 Bond angle restraints: 193759 Sorted by residual: angle pdb=" N LYS5A 853 " pdb=" CA LYS5A 853 " pdb=" C LYS5A 853 " ideal model delta sigma weight residual 113.18 92.94 20.24 1.21e+00 6.83e-01 2.80e+02 angle pdb=" N THR5J 674 " pdb=" CA THR5J 674 " pdb=" C THR5J 674 " ideal model delta sigma weight residual 109.40 83.54 25.86 1.63e+00 3.76e-01 2.52e+02 angle pdb=" C PROB2 629 " pdb=" CA PROB2 629 " pdb=" CB PROB2 629 " ideal model delta sigma weight residual 110.92 95.83 15.09 1.22e+00 6.72e-01 1.53e+02 angle pdb=" CA ASP65 70 " pdb=" CB ASP65 70 " pdb=" CG ASP65 70 " ideal model delta sigma weight residual 112.60 124.95 -12.35 1.00e+00 1.00e+00 1.53e+02 angle pdb=" N GLY5A1550 " pdb=" CA GLY5A1550 " pdb=" C GLY5A1550 " ideal model delta sigma weight residual 111.03 127.29 -16.26 1.40e+00 5.10e-01 1.35e+02 ... (remaining 193754 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.82: 83518 35.82 - 71.65: 3121 71.65 - 107.47: 281 107.47 - 143.29: 10 143.29 - 179.12: 20 Dihedral angle restraints: 86950 sinusoidal: 41468 harmonic: 45482 Sorted by residual: dihedral pdb=" CA GLN4C 350 " pdb=" C GLN4C 350 " pdb=" N ARG4C 351 " pdb=" CA ARG4C 351 " ideal model delta harmonic sigma weight residual 180.00 122.75 57.25 0 5.00e+00 4.00e-02 1.31e+02 dihedral pdb=" CA SER4A 538 " pdb=" C SER4A 538 " pdb=" N GLN4A 539 " pdb=" CA GLN4A 539 " ideal model delta harmonic sigma weight residual -180.00 -126.73 -53.27 0 5.00e+00 4.00e-02 1.13e+02 dihedral pdb=" C4' U 1 90 " pdb=" C3' U 1 90 " pdb=" C2' U 1 90 " pdb=" C1' U 1 90 " ideal model delta sinusoidal sigma weight residual -35.00 36.06 -71.06 1 8.00e+00 1.56e-02 1.01e+02 ... (remaining 86947 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.148: 20836 0.148 - 0.297: 1040 0.297 - 0.445: 102 0.445 - 0.594: 15 0.594 - 0.742: 2 Chirality restraints: 21995 Sorted by residual: chirality pdb=" CA ARG1K 191 " pdb=" N ARG1K 191 " pdb=" C ARG1K 191 " pdb=" CB ARG1K 191 " both_signs ideal model delta sigma weight residual False 2.51 1.77 0.74 2.00e-01 2.50e+01 1.38e+01 chirality pdb=" CB ILE13 3 " pdb=" CA ILE13 3 " pdb=" CG1 ILE13 3 " pdb=" CG2 ILE13 3 " both_signs ideal model delta sigma weight residual False 2.64 1.92 0.73 2.00e-01 2.50e+01 1.32e+01 chirality pdb=" CA PROA3 78 " pdb=" N PROA3 78 " pdb=" C PROA3 78 " pdb=" CB PROA3 78 " both_signs ideal model delta sigma weight residual False 2.72 2.13 0.59 2.00e-01 2.50e+01 8.56e+00 ... (remaining 21992 not shown) Planarity restraints: 22793 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYRA3 61 " 0.234 2.00e-02 2.50e+03 1.59e-01 5.07e+02 pdb=" CG TYRA3 61 " -0.001 2.00e-02 2.50e+03 pdb=" CD1 TYRA3 61 " -0.123 2.00e-02 2.50e+03 pdb=" CD2 TYRA3 61 " -0.076 2.00e-02 2.50e+03 pdb=" CE1 TYRA3 61 " -0.113 2.00e-02 2.50e+03 pdb=" CE2 TYRA3 61 " -0.147 2.00e-02 2.50e+03 pdb=" CZ TYRA3 61 " -0.071 2.00e-02 2.50e+03 pdb=" OH TYRA3 61 " 0.296 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYRA1 193 " 0.194 2.00e-02 2.50e+03 1.25e-01 3.10e+02 pdb=" CG TYRA1 193 " -0.011 2.00e-02 2.50e+03 pdb=" CD1 TYRA1 193 " -0.100 2.00e-02 2.50e+03 pdb=" CD2 TYRA1 193 " -0.072 2.00e-02 2.50e+03 pdb=" CE1 TYRA1 193 " -0.077 2.00e-02 2.50e+03 pdb=" CE2 TYRA1 193 " -0.126 2.00e-02 2.50e+03 pdb=" CZ TYRA1 193 " -0.027 2.00e-02 2.50e+03 pdb=" OH TYRA1 193 " 0.220 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR63 30 " 0.180 2.00e-02 2.50e+03 1.16e-01 2.67e+02 pdb=" CG TYR63 30 " -0.000 2.00e-02 2.50e+03 pdb=" CD1 TYR63 30 " -0.096 2.00e-02 2.50e+03 pdb=" CD2 TYR63 30 " -0.076 2.00e-02 2.50e+03 pdb=" CE1 TYR63 30 " -0.086 2.00e-02 2.50e+03 pdb=" CE2 TYR63 30 " -0.104 2.00e-02 2.50e+03 pdb=" CZ TYR63 30 " -0.020 2.00e-02 2.50e+03 pdb=" OH TYR63 30 " 0.203 2.00e-02 2.50e+03 ... (remaining 22790 not shown) Histogram of nonbonded interaction distances: 0.53 - 1.40: 41 1.40 - 2.28: 352 2.28 - 3.15: 107071 3.15 - 4.03: 379524 4.03 - 4.90: 687248 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1174236 Sorted by model distance: nonbonded pdb=" O2 U 1 137 " pdb=" N GLN1K 36 " model vdw 0.530 2.520 nonbonded pdb=" O4' A 1 123 " pdb=" CB GLU12 10 " model vdw 0.688 3.440 nonbonded pdb=" P C 1 9 " pdb=" CD ARG5X 528 " model vdw 0.728 3.800 nonbonded pdb=" CZ ARG X 135 " pdb=" NE2 GLN5A1595 " model vdw 0.870 3.350 nonbonded pdb=" C4 C 1 31 " pdb=" CE2 PHE1K 106 " model vdw 0.925 3.560 ... (remaining 1174231 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 '11' and resid 2 through 80) selection = (chain '21' and resid 2 through 80) selection = (chain '41' and resid 2 through 80) selection = (chain '51' and resid 2 through 80) } ncs_group { reference = (chain '12' and resid 22 through 113) selection = (chain '22' and (resid 22 through 77 or resid 88 through 113)) selection = (chain '42' and (resid 22 through 77 or resid 88 through 113)) selection = (chain '52' and (resid 22 through 77 or resid 88 through 113)) } ncs_group { reference = chain '13' selection = (chain '23' and resid 3 through 83) selection = (chain '43' and resid 3 through 83) selection = (chain '53' and resid 3 through 83) } ncs_group { reference = (chain '1b' and resid 8 through 87) selection = (chain '2b' and resid 8 through 87) selection = (chain '4b' and resid 8 through 87) } ncs_group { reference = (chain '1e' and resid 14 through 89) selection = (chain '2e' and resid 14 through 89) selection = chain '4e' selection = (chain '5e' and resid 14 through 89) } ncs_group { reference = (chain '1f' and resid 4 through 75) selection = chain '2f' selection = chain '4f' selection = (chain '5f' and resid 4 through 75) } ncs_group { reference = chain '1g' selection = chain '2g' selection = (chain '4g' and resid 4 through 76) selection = (chain '5g' and resid 4 through 76) } 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=0.01 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: 3.400 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 21.660 Check model and map are aligned: 1.540 Set scattering table: 1.000 Process input model: 424.640 Find NCS groups from input model: 5.020 Set up NCS constraints: 0.590 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 460.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4910 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 : 0.011 0.235 141410 Z= 0.689 Angle : 1.306 34.156 193759 Z= 0.772 Chirality : 0.075 0.742 21995 Planarity : 0.010 0.262 22793 Dihedral : 17.757 179.115 57503 Min Nonbonded Distance : 0.530 Molprobity Statistics. All-atom Clashscore : 12.89 Ramachandran Plot: Outliers : 0.35 % Allowed : 5.51 % Favored : 94.14 % Rotamer: Outliers : 2.29 % Allowed : 8.22 % Favored : 89.49 % Cbeta Deviations : 0.24 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 0.85 % Twisted General : 0.19 % 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: -3.26 (0.06), residues: 15350 helix: -2.45 (0.05), residues: 5662 sheet: -1.64 (0.09), residues: 2550 loop : -1.99 (0.06), residues: 7138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.088 0.004 TRPA1 249 HIS 0.055 0.002 HIS12 62 PHE 0.083 0.005 PHEA2 151 TYR 0.296 0.007 TYRA3 61 ARG 0.067 0.001 ARG67 31 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3075 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 314 poor density : 2761 time to evaluate : 11.178 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 5O 255 MET cc_start: 0.2325 (mtt) cc_final: 0.2122 (tpp) REVERT: 13 78 LYS cc_start: 0.2874 (OUTLIER) cc_final: 0.1989 (tttt) REVERT: 5e 56 LEU cc_start: 0.4728 (mt) cc_final: 0.4309 (tp) REVERT: 5e 60 ASP cc_start: 0.6230 (p0) cc_final: 0.5954 (p0) REVERT: 1K 67 MET cc_start: 0.2147 (tmm) cc_final: 0.1770 (tmm) REVERT: 1K 172 ARG cc_start: -0.0240 (OUTLIER) cc_final: -0.1326 (mmm160) REVERT: 1K 188 ARG cc_start: 0.2501 (OUTLIER) cc_final: 0.2184 (ptm160) REVERT: 4C 267 VAL cc_start: 0.3980 (OUTLIER) cc_final: 0.3746 (p) REVERT: 4C 312 THR cc_start: 0.6041 (p) cc_final: 0.5657 (t) REVERT: 41 8 MET cc_start: 0.3840 (OUTLIER) cc_final: 0.3452 (mmm) REVERT: 41 16 THR cc_start: 0.7596 (OUTLIER) cc_final: 0.7305 (p) REVERT: 41 44 LYS cc_start: 0.5412 (OUTLIER) cc_final: 0.5012 (mttp) REVERT: 41 54 GLN cc_start: 0.4642 (OUTLIER) cc_final: 0.4282 (tp-100) REVERT: R 456 LYS cc_start: 0.5747 (mttt) cc_final: 0.5484 (mmmt) REVERT: 1f 42 MET cc_start: 0.1749 (mtt) cc_final: 0.0934 (ptp) REVERT: 4e 16 GLN cc_start: 0.4627 (mp10) cc_final: 0.3897 (tt0) REVERT: 4e 53 TYR cc_start: 0.3999 (m-80) cc_final: 0.3633 (m-80) REVERT: X 125 ASN cc_start: 0.4982 (m-40) cc_final: 0.4699 (m-40) REVERT: 62 72 LEU cc_start: 0.2240 (OUTLIER) cc_final: 0.1818 (tp) REVERT: 53 82 MET cc_start: 0.6087 (pmm) cc_final: 0.5611 (pmm) REVERT: A2 65 ASN cc_start: -0.0563 (OUTLIER) cc_final: -0.0923 (m-40) REVERT: 5C 105 MET cc_start: 0.3465 (mpp) cc_final: 0.3065 (mpp) REVERT: 5C 357 THR cc_start: 0.8059 (m) cc_final: 0.7819 (p) REVERT: 5C 614 TYR cc_start: 0.8747 (m-80) cc_final: 0.8084 (m-80) REVERT: 5C 638 ASP cc_start: 0.8539 (t70) cc_final: 0.8083 (t0) REVERT: 5C 735 PHE cc_start: 0.7382 (OUTLIER) cc_final: 0.7150 (m-10) REVERT: 5X 248 HIS cc_start: 0.7453 (t-90) cc_final: 0.7077 (m170) REVERT: 5X 354 ASP cc_start: 0.6302 (m-30) cc_final: 0.6034 (m-30) REVERT: 5X 646 MET cc_start: 0.1363 (ptp) cc_final: 0.0533 (mmm) REVERT: 11 36 MET cc_start: 0.0971 (ttm) cc_final: 0.0408 (tmm) REVERT: 42 73 MET cc_start: 0.6275 (mtm) cc_final: 0.5988 (mmt) REVERT: 42 74 TRP cc_start: 0.6059 (p90) cc_final: 0.5605 (p90) REVERT: 42 106 VAL cc_start: 0.6983 (t) cc_final: 0.6741 (t) REVERT: 1b 38 MET cc_start: -0.0376 (mmm) cc_final: -0.1159 (mmm) REVERT: S 651 LEU cc_start: 0.5491 (mt) cc_final: 0.5099 (tt) REVERT: 5f 42 MET cc_start: 0.2751 (mpp) cc_final: 0.2495 (mtm) REVERT: 5J 327 VAL cc_start: 0.7738 (p) cc_final: 0.7171 (m) REVERT: 5J 331 LEU cc_start: 0.8599 (tp) cc_final: 0.8376 (tp) REVERT: 5J 570 PHE cc_start: 0.3499 (p90) cc_final: 0.2015 (t80) REVERT: 5J 922 TRP cc_start: 0.5149 (t-100) cc_final: 0.4791 (t60) REVERT: 51 28 THR cc_start: 0.4788 (OUTLIER) cc_final: 0.4486 (p) REVERT: 51 44 LYS cc_start: 0.2527 (OUTLIER) cc_final: 0.2118 (ttpp) REVERT: B3 159 GLU cc_start: 0.1233 (pt0) cc_final: 0.0891 (mp0) REVERT: B3 298 MET cc_start: 0.1186 (ptp) cc_final: -0.0484 (tpt) REVERT: B3 321 MET cc_start: 0.1589 (mmm) cc_final: 0.1371 (mmm) REVERT: B3 468 ASP cc_start: 0.1158 (m-30) cc_final: 0.0318 (t0) REVERT: B3 607 VAL cc_start: 0.2064 (OUTLIER) cc_final: 0.1297 (p) REVERT: B3 1189 LYS cc_start: 0.1321 (mmtp) cc_final: 0.0440 (ptpt) REVERT: 1g 59 MET cc_start: -0.0477 (OUTLIER) cc_final: -0.0803 (ptt) REVERT: 1g 69 MET cc_start: -0.0847 (OUTLIER) cc_final: -0.1815 (tpt) REVERT: 5b 32 LYS cc_start: 0.7901 (mmmt) cc_final: 0.7643 (mmtt) REVERT: 1e 14 MET cc_start: 0.1186 (ttm) cc_final: -0.1093 (ptt) REVERT: 1e 25 LEU cc_start: 0.1041 (OUTLIER) cc_final: 0.0637 (pp) REVERT: 5A 314 ILE cc_start: 0.9074 (OUTLIER) cc_final: 0.8829 (mp) REVERT: 5A 535 ARG cc_start: 0.6538 (tpp80) cc_final: 0.6318 (ttm-80) REVERT: 5A 1028 TYR cc_start: 0.7968 (t80) cc_final: 0.7481 (t80) REVERT: 5A 1403 LEU cc_start: 0.8957 (mt) cc_final: 0.8755 (mt) REVERT: 5A 1448 LEU cc_start: 0.8387 (tp) cc_final: 0.7896 (tp) REVERT: 5A 1546 ASN cc_start: 0.7804 (m-40) cc_final: 0.7519 (m-40) REVERT: 5A 1635 TYR cc_start: 0.6186 (m-80) cc_final: 0.5882 (m-80) REVERT: 5A 1644 LEU cc_start: 0.8069 (mt) cc_final: 0.7629 (mp) REVERT: 5A 1665 GLN cc_start: 0.7784 (mm-40) cc_final: 0.7574 (mm-40) REVERT: 5A 1685 LEU cc_start: 0.8030 (mt) cc_final: 0.7693 (mt) REVERT: 5A 1860 GLN cc_start: 0.6856 (tt0) cc_final: 0.6369 (mt0) REVERT: 5A 1894 GLN cc_start: 0.5688 (pm20) cc_final: 0.5178 (tt0) REVERT: 5A 2224 THR cc_start: 0.8842 (m) cc_final: 0.8639 (t) REVERT: U 154 ILE cc_start: 0.9115 (mt) cc_final: 0.8886 (mm) REVERT: 5D 42 ASP cc_start: 0.7091 (m-30) cc_final: 0.6796 (t0) REVERT: 52 24 PHE cc_start: 0.3962 (m-10) cc_final: 0.3729 (m-80) REVERT: 12 20 GLU cc_start: 0.3301 (OUTLIER) cc_final: 0.2159 (tp30) REVERT: 12 94 ARG cc_start: 0.2410 (OUTLIER) cc_final: 0.2087 (ptt180) REVERT: 1C 44 GLU cc_start: 0.3536 (OUTLIER) cc_final: 0.3115 (pt0) REVERT: 5g 3 LYS cc_start: 0.4339 (OUTLIER) cc_final: 0.3560 (tptt) REVERT: 5g 31 LEU cc_start: 0.6168 (tp) cc_final: 0.5831 (tt) REVERT: 5g 32 ARG cc_start: 0.4779 (mmt180) cc_final: 0.4067 (tpt170) REVERT: 5g 51 SER cc_start: 0.4876 (OUTLIER) cc_final: 0.4457 (t) REVERT: K 793 ARG cc_start: 0.3469 (OUTLIER) cc_final: 0.2785 (ptt90) REVERT: 4b 27 PHE cc_start: 0.4127 (m-10) cc_final: 0.3305 (m-80) REVERT: 4A 503 GLN cc_start: 0.4815 (mp10) cc_final: 0.3902 (mm-40) REVERT: 4g 11 LYS cc_start: 0.3360 (OUTLIER) cc_final: 0.3155 (mtpt) REVERT: 4g 48 MET cc_start: 0.1173 (ttt) cc_final: 0.0970 (tpp) REVERT: 4g 53 GLN cc_start: 0.3737 (OUTLIER) cc_final: 0.3023 (tt0) REVERT: 4g 74 GLU cc_start: 0.3975 (OUTLIER) cc_final: 0.3751 (tp30) REVERT: A1 186 MET cc_start: -0.1116 (mmm) cc_final: -0.2678 (ppp) REVERT: 5B 608 LEU cc_start: 0.7036 (mp) cc_final: 0.6725 (mp) REVERT: 5B 871 THR cc_start: 0.7750 (m) cc_final: 0.7377 (m) REVERT: 5B 2114 MET cc_start: 0.1357 (mmt) cc_final: 0.1001 (mmt) REVERT: B1 513 LYS cc_start: 0.0278 (ptmt) cc_final: -0.0006 (mmtp) REVERT: B1 907 ASP cc_start: 0.1524 (m-30) cc_final: 0.1173 (t0) REVERT: B1 1133 MET cc_start: 0.1085 (mtp) cc_final: -0.1265 (ptm) outliers start: 314 outliers final: 56 residues processed: 3016 average time/residue: 1.2509 time to fit residues: 6436.2544 Evaluate side-chains 1530 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 1447 time to evaluate : 11.180 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 13 residue 24 THR Chi-restraints excluded: chain 13 residue 34 GLU Chi-restraints excluded: chain 13 residue 46 ILE Chi-restraints excluded: chain 13 residue 73 LEU Chi-restraints excluded: chain 13 residue 78 LYS Chi-restraints excluded: chain 4B residue 453 THR Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 1K residue 172 ARG Chi-restraints excluded: chain 1K residue 188 ARG Chi-restraints excluded: chain 4C residue 267 VAL Chi-restraints excluded: chain 41 residue 4 VAL Chi-restraints excluded: chain 41 residue 8 MET Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 35 SER Chi-restraints excluded: chain 41 residue 44 LYS Chi-restraints excluded: chain 41 residue 54 GLN Chi-restraints excluded: chain 41 residue 57 THR Chi-restraints excluded: chain 1f residue 14 LEU Chi-restraints excluded: chain 1f residue 23 LEU Chi-restraints excluded: chain 1f residue 65 ARG Chi-restraints excluded: chain 62 residue 72 LEU Chi-restraints excluded: chain A2 residue 65 ASN Chi-restraints excluded: chain B2 residue 475 VAL Chi-restraints excluded: chain 5C residue 334 ILE Chi-restraints excluded: chain 5C residue 507 VAL Chi-restraints excluded: chain 5C residue 735 PHE Chi-restraints excluded: chain 5X residue 532 VAL Chi-restraints excluded: chain 5X residue 730 ILE Chi-restraints excluded: chain 1b residue 12 HIS Chi-restraints excluded: chain 1b residue 58 GLN Chi-restraints excluded: chain 1b residue 71 LEU Chi-restraints excluded: chain S residue 566 ILE Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 51 residue 15 VAL Chi-restraints excluded: chain 51 residue 28 THR Chi-restraints excluded: chain 51 residue 35 SER Chi-restraints excluded: chain 51 residue 44 LYS Chi-restraints excluded: chain 51 residue 55 LEU Chi-restraints excluded: chain 51 residue 81 VAL Chi-restraints excluded: chain B3 residue 175 VAL Chi-restraints excluded: chain B3 residue 607 VAL Chi-restraints excluded: chain 1g residue 59 MET Chi-restraints excluded: chain 1g residue 69 MET Chi-restraints excluded: chain 1e residue 25 LEU Chi-restraints excluded: chain 1e residue 68 THR Chi-restraints excluded: chain 5A residue 314 ILE Chi-restraints excluded: chain 5A residue 322 ASN Chi-restraints excluded: chain 5A residue 1365 ILE Chi-restraints excluded: chain 5A residue 2273 VAL Chi-restraints excluded: chain A3 residue 111 GLU Chi-restraints excluded: chain A3 residue 122 GLU Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 225 THR Chi-restraints excluded: chain A3 residue 281 ARG Chi-restraints excluded: chain 2g residue 43 ASP Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 12 residue 20 GLU Chi-restraints excluded: chain 12 residue 42 VAL Chi-restraints excluded: chain 12 residue 94 ARG Chi-restraints excluded: chain 1C residue 44 GLU Chi-restraints excluded: chain 1C residue 45 GLN Chi-restraints excluded: chain 5g residue 3 LYS Chi-restraints excluded: chain 5g residue 35 ASP Chi-restraints excluded: chain 5g residue 51 SER Chi-restraints excluded: chain 5g residue 61 VAL Chi-restraints excluded: chain K residue 697 VAL Chi-restraints excluded: chain K residue 698 PHE Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 825 GLU Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain K residue 1005 GLU Chi-restraints excluded: chain 4g residue 11 LYS Chi-restraints excluded: chain 4g residue 51 SER Chi-restraints excluded: chain 4g residue 53 GLN Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 4g residue 66 SER Chi-restraints excluded: chain 4g residue 74 GLU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain A1 residue 237 ARG Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain B1 residue 695 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 1340 optimal weight: 4.9990 chunk 1202 optimal weight: 1.9990 chunk 667 optimal weight: 8.9990 chunk 410 optimal weight: 20.0000 chunk 811 optimal weight: 3.9990 chunk 642 optimal weight: 10.0000 chunk 1243 optimal weight: 50.0000 chunk 481 optimal weight: 5.9990 chunk 756 optimal weight: 50.0000 chunk 925 optimal weight: 1.9990 chunk 1441 optimal weight: 0.8980 overall best weight: 2.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 5O 165 GLN ** 5O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 212 GLN 4B 223 ASN 4B 295 ASN ** 4B 421 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 461 HIS ** 5e 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5e 38 GLN ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1K 133 HIS 1K 158 HIS 4C 309 HIS R 393 ASN R 471 GLN 4e 26 GLN X 142 ASN 2B 15 ASN A2 79 GLN B2 496 ASN B2 541 GLN ** 2f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 154 HIS 5C 335 ASN ** 5C 571 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 583 ASN 5C 702 ASN 5C 719 GLN 5C 743 ASN 5C 771 GLN ** 5C 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 903 HIS 5X 197 GLN 5X 420 GLN 5X 428 ASN 5X 569 HIS 5X 597 HIS 5X 731 GLN 11 49 ASN ** 11 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 42 45 ASN 42 49 ASN 42 69 ASN ** 42 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1b 22 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1b 58 GLN 1b 76 ASN ** B5 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 58 ASN 5f 6 ASN 5J 140 GLN 5J 364 GLN 5J 497 ASN ** 5J 688 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5J 690 ASN 5J 733 ASN 5J 794 ASN 5J 854 GLN 51 21 ASN 51 26 HIS ** 51 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 51 64 ASN ** 2b 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4f 6 ASN B3 5 ASN ** B3 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 293 HIS B3 666 ASN ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 796 ASN B3 885 ASN B3 988 ASN B31172 ASN ** 23 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 23 45 ASN 5b 22 GLN ** 68 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 68 54 GLN 68 66 ASN ** 1e 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 65 HIS 5A 210 HIS ** 5A 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 434 HIS 5A 448 GLN ** 5A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 542 ASN 5A 561 HIS ** 5A 573 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 711 GLN 5A 775 ASN 5A 875 HIS 5A1003 HIS 5A1096 HIS 5A1172 ASN 5A1296 GLN 5A1332 HIS ** 5A1345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1383 GLN 5A1450 GLN 5A1487 HIS 5A1520 ASN 5A1522 GLN 5A1527 ASN ** 5A1528 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A1543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1595 GLN 5A1727 GLN 5A1737 ASN ** 5A1811 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1830 GLN 5A2084 HIS 5A2166 HIS 5A2203 ASN 5A2246 ASN 5A2247 ASN 5A2276 GLN 5A2316 ASN U 158 GLN U 162 HIS U 166 ASN U 205 ASN U 229 ASN ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 298 HIS U 377 ASN U 413 GLN U 531 GLN U 541 GLN 5D 7 HIS 5D 32 HIS 5D 89 HIS 2e 19 ASN 2e 88 GLN BP 78 GLN 1C 39 GLN ** 1C 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5g 22 ASN K 707 ASN K 740 ASN K 840 HIS K 895 ASN K 896 HIS K 921 GLN ** K 928 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 995 ASN K 999 GLN ** 4A 416 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 425 ASN 4A 451 GLN 4A 511 HIS 4A 524 GLN 4A 542 HIS 4A 600 HIS ** 21 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4g 55 ASN ** 2A 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2A 72 ASN ** 5B 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 485 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 524 HIS 5B 638 ASN 5B 702 GLN 5B 884 ASN 5B 911 GLN ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 999 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1003 GLN 5B1086 GLN 5B1101 ASN 5B1209 GLN 5B1247 GLN 5B1250 HIS ** 5B1265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1281 GLN ** 5B1388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1423 ASN 5B1441 GLN 5B1655 ASN ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1674 HIS 5B1749 GLN 5B1769 ASN 5B1862 HIS B1 457 ASN B1 698 GLN B1 832 GLN B1 903 GLN B1 912 ASN B11002 ASN B11107 GLN B11252 GLN ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 153 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5128 moved from start: 0.2585 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.120 141410 Z= 0.296 Angle : 0.739 21.228 193759 Z= 0.382 Chirality : 0.046 0.323 21995 Planarity : 0.006 0.175 22793 Dihedral : 16.356 176.578 26013 Min Nonbonded Distance : 1.851 Molprobity Statistics. All-atom Clashscore : 15.40 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.63 % Favored : 95.28 % Rotamer: Outliers : 3.07 % Allowed : 13.65 % Favored : 83.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 0.57 % Twisted General : 0.08 % 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: -1.90 (0.06), residues: 15350 helix: -0.81 (0.06), residues: 5792 sheet: -1.25 (0.09), residues: 2697 loop : -1.55 (0.07), residues: 6861 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP4B 482 HIS 0.017 0.001 HISA3 143 PHE 0.034 0.002 PHEB2 663 TYR 0.031 0.002 TYR5A 140 ARG 0.054 0.001 ARG5X 528 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1982 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 421 poor density : 1561 time to evaluate : 11.234 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 5O 255 MET cc_start: 0.2328 (mtt) cc_final: 0.1579 (tpt) REVERT: 13 39 MET cc_start: -0.1699 (mmm) cc_final: -0.2095 (mtt) REVERT: 5e 41 MET cc_start: 0.5477 (mtm) cc_final: 0.4911 (mmm) REVERT: 5e 48 ILE cc_start: 0.2476 (mp) cc_final: 0.2123 (tp) REVERT: 5e 56 LEU cc_start: 0.4686 (mt) cc_final: 0.4337 (tp) REVERT: 5e 60 ASP cc_start: 0.5833 (p0) cc_final: 0.5561 (p0) REVERT: 5e 84 ILE cc_start: 0.7145 (pt) cc_final: 0.6751 (pt) REVERT: 5e 87 LEU cc_start: 0.2884 (mt) cc_final: 0.2529 (mt) REVERT: 1K 188 ARG cc_start: 0.2694 (OUTLIER) cc_final: 0.2297 (ptm160) REVERT: 4C 312 THR cc_start: 0.6069 (p) cc_final: 0.5817 (t) REVERT: 41 16 THR cc_start: 0.7722 (OUTLIER) cc_final: 0.7432 (p) REVERT: 41 45 MET cc_start: 0.6007 (ttm) cc_final: 0.5731 (ttm) REVERT: 41 54 GLN cc_start: 0.4255 (OUTLIER) cc_final: 0.3928 (tp-100) REVERT: R 412 VAL cc_start: 0.6714 (OUTLIER) cc_final: 0.6470 (p) REVERT: R 435 TYR cc_start: 0.6382 (OUTLIER) cc_final: 0.5916 (t80) REVERT: R 456 LYS cc_start: 0.6022 (mttt) cc_final: 0.5572 (mmmt) REVERT: 1f 42 MET cc_start: 0.0645 (mtt) cc_final: 0.0172 (ptp) REVERT: 4e 16 GLN cc_start: 0.4968 (mp10) cc_final: 0.4022 (tt0) REVERT: 4e 42 ARG cc_start: 0.5848 (mtm110) cc_final: 0.4013 (mmm-85) REVERT: 4e 66 SER cc_start: 0.2921 (m) cc_final: 0.2657 (p) REVERT: 66 41 MET cc_start: 0.1221 (mpp) cc_final: -0.0435 (mmt) REVERT: 62 72 LEU cc_start: 0.2038 (OUTLIER) cc_final: 0.1829 (tp) REVERT: 53 82 MET cc_start: 0.6437 (pmm) cc_final: 0.5986 (pmm) REVERT: A2 171 MET cc_start: 0.0268 (tpt) cc_final: -0.2141 (mtt) REVERT: 5C 405 LYS cc_start: 0.8513 (mttt) cc_final: 0.8273 (mptt) REVERT: 5C 407 GLU cc_start: 0.7188 (mm-30) cc_final: 0.6964 (mm-30) REVERT: 5C 638 ASP cc_start: 0.8661 (t70) cc_final: 0.8353 (t0) REVERT: 5C 711 ARG cc_start: 0.7572 (ptp-110) cc_final: 0.7312 (ttp80) REVERT: 5X 192 ARG cc_start: 0.7064 (tpp-160) cc_final: 0.6447 (mmm160) REVERT: 5X 389 PRO cc_start: 0.5330 (Cg_exo) cc_final: 0.4895 (Cg_exo) REVERT: 5X 646 MET cc_start: 0.1200 (ptp) cc_final: 0.0500 (mmm) REVERT: 5X 741 MET cc_start: 0.1049 (tpt) cc_final: -0.0547 (ttm) REVERT: 11 8 MET cc_start: 0.0532 (mtm) cc_final: -0.0747 (mmm) REVERT: 11 36 MET cc_start: 0.1248 (ttm) cc_final: 0.0187 (tmm) REVERT: 42 74 TRP cc_start: 0.5890 (p90) cc_final: 0.5553 (p90) REVERT: B5 44 MET cc_start: 0.0636 (mpp) cc_final: 0.0365 (mpp) REVERT: S 651 LEU cc_start: 0.6056 (mt) cc_final: 0.5350 (tt) REVERT: 5J 395 LYS cc_start: 0.7317 (mmtm) cc_final: 0.6791 (mmtm) REVERT: 5J 423 LEU cc_start: 0.8125 (mt) cc_final: 0.7873 (mp) REVERT: 5J 560 ARG cc_start: 0.4887 (OUTLIER) cc_final: 0.4532 (ptp90) REVERT: 5J 570 PHE cc_start: 0.3788 (p90) cc_final: 0.1874 (t80) REVERT: 5J 793 LYS cc_start: 0.7065 (tmtt) cc_final: 0.6563 (mptt) REVERT: 5J 855 ARG cc_start: 0.6881 (tmm160) cc_final: 0.6483 (ttm110) REVERT: 5J 907 ARG cc_start: 0.5836 (ttm-80) cc_final: 0.5483 (mtt90) REVERT: 51 8 MET cc_start: 0.2946 (tpt) cc_final: 0.2292 (ppp) REVERT: B3 113 ARG cc_start: 0.1581 (mtt-85) cc_final: 0.1244 (mtp85) REVERT: B3 159 GLU cc_start: 0.1571 (pt0) cc_final: 0.1294 (mp0) REVERT: B3 181 MET cc_start: 0.1855 (ttp) cc_final: 0.1571 (ttm) REVERT: B3 298 MET cc_start: 0.1141 (ptp) cc_final: -0.0689 (tpt) REVERT: B3 321 MET cc_start: 0.1685 (mmm) cc_final: 0.1472 (mmm) REVERT: B3 468 ASP cc_start: 0.0890 (m-30) cc_final: 0.0308 (t0) REVERT: B3 645 MET cc_start: 0.1572 (tpp) cc_final: -0.0426 (mmm) REVERT: B3 815 ARG cc_start: 0.2549 (tpt170) cc_final: 0.2023 (ptt-90) REVERT: B3 819 MET cc_start: -0.1981 (mmm) cc_final: -0.2206 (tmm) REVERT: 1g 57 ILE cc_start: -0.1071 (OUTLIER) cc_final: -0.1458 (mp) REVERT: 5b 67 LEU cc_start: 0.6434 (mt) cc_final: 0.5553 (mp) REVERT: 43 6 PRO cc_start: 0.4985 (Cg_endo) cc_final: 0.4719 (Cg_exo) REVERT: 43 69 ARG cc_start: 0.4575 (ttm110) cc_final: 0.3138 (mmt180) REVERT: 1e 14 MET cc_start: 0.0531 (ttm) cc_final: -0.1098 (ptt) REVERT: 1e 41 MET cc_start: 0.2319 (ttm) cc_final: 0.2098 (mtp) REVERT: 5A 1403 LEU cc_start: 0.9049 (mt) cc_final: 0.8804 (mt) REVERT: 5A 1528 GLN cc_start: 0.7905 (pp30) cc_final: 0.7564 (tm-30) REVERT: 5A 1665 GLN cc_start: 0.7926 (mm-40) cc_final: 0.7676 (mm-40) REVERT: 5A 1873 GLU cc_start: 0.8311 (mm-30) cc_final: 0.7677 (tm-30) REVERT: 5A 1894 GLN cc_start: 0.5634 (pm20) cc_final: 0.5039 (tt0) REVERT: 5A 1993 LYS cc_start: 0.7597 (ttmt) cc_final: 0.7241 (tttm) REVERT: U 154 ILE cc_start: 0.9007 (mt) cc_final: 0.8796 (mm) REVERT: U 390 MET cc_start: 0.7931 (tpp) cc_final: 0.7669 (tpp) REVERT: 5D 42 ASP cc_start: 0.7285 (m-30) cc_final: 0.6854 (t0) REVERT: 5D 90 ILE cc_start: 0.9263 (mm) cc_final: 0.9057 (mm) REVERT: 12 20 GLU cc_start: 0.3197 (OUTLIER) cc_final: 0.1925 (tp30) REVERT: 1C 44 GLU cc_start: 0.3769 (OUTLIER) cc_final: 0.3448 (pt0) REVERT: 5g 16 LYS cc_start: 0.8390 (mtmt) cc_final: 0.7716 (mmtp) REVERT: K 793 ARG cc_start: 0.3496 (OUTLIER) cc_final: 0.2931 (ptt90) REVERT: K 816 ILE cc_start: 0.3017 (OUTLIER) cc_final: 0.2262 (tp) REVERT: K 1005 GLU cc_start: 0.3657 (OUTLIER) cc_final: 0.1378 (mt-10) REVERT: 4b 27 PHE cc_start: 0.3638 (m-10) cc_final: 0.3411 (m-80) REVERT: 4A 548 VAL cc_start: 0.3561 (t) cc_final: 0.3302 (t) REVERT: 4A 670 TRP cc_start: 0.4401 (t-100) cc_final: 0.4160 (t-100) REVERT: 4g 32 ARG cc_start: 0.2241 (tpp-160) cc_final: 0.1007 (tpm170) REVERT: 65 30 MET cc_start: 0.3334 (mpp) cc_final: -0.0133 (ptm) REVERT: 5B 52 MET cc_start: 0.8306 (ttt) cc_final: 0.7827 (ttt) REVERT: 5B 730 GLU cc_start: 0.7356 (tp30) cc_final: 0.7095 (tp30) REVERT: 5B 1865 ASP cc_start: 0.5317 (p0) cc_final: 0.4403 (m-30) REVERT: 5B 1988 MET cc_start: 0.1523 (mtt) cc_final: 0.0749 (mtt) REVERT: 5B 2065 TRP cc_start: 0.6053 (m-90) cc_final: 0.5836 (m-90) REVERT: B1 907 ASP cc_start: 0.1846 (m-30) cc_final: 0.1127 (t0) REVERT: B1 910 MET cc_start: 0.2691 (mmt) cc_final: 0.2114 (mmp) REVERT: B1 950 GLN cc_start: 0.1086 (mm110) cc_final: 0.0860 (tt0) REVERT: B1 962 MET cc_start: 0.0077 (mtt) cc_final: -0.1712 (ptm) REVERT: B1 1065 LEU cc_start: 0.1396 (mm) cc_final: 0.1135 (tp) REVERT: B1 1088 ILE cc_start: 0.1153 (OUTLIER) cc_final: 0.0811 (mp) REVERT: B1 1133 MET cc_start: 0.1698 (mtp) cc_final: -0.1350 (ptm) outliers start: 421 outliers final: 220 residues processed: 1868 average time/residue: 1.2232 time to fit residues: 4022.3668 Evaluate side-chains 1496 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1262 time to evaluate : 10.721 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5O residue 94 ASN Chi-restraints excluded: chain 5O residue 173 ASP Chi-restraints excluded: chain B4 residue 44 MET Chi-restraints excluded: chain 13 residue 24 THR Chi-restraints excluded: chain 13 residue 55 VAL Chi-restraints excluded: chain 4B residue 224 PHE Chi-restraints excluded: chain 4B residue 234 ILE Chi-restraints excluded: chain 4B residue 396 THR Chi-restraints excluded: chain 4B residue 429 ASN Chi-restraints excluded: chain 4B residue 453 THR Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 4B residue 509 THR Chi-restraints excluded: chain 1K residue 48 PHE Chi-restraints excluded: chain 1K residue 50 ASP Chi-restraints excluded: chain 1K residue 140 SER Chi-restraints excluded: chain 1K residue 188 ARG Chi-restraints excluded: chain 4C residue 119 SER Chi-restraints excluded: chain 4C residue 252 LEU Chi-restraints excluded: chain 4C residue 283 LEU Chi-restraints excluded: chain 4C residue 313 GLU Chi-restraints excluded: chain 41 residue 4 VAL Chi-restraints excluded: chain 41 residue 6 PHE Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 28 THR Chi-restraints excluded: chain 41 residue 35 SER Chi-restraints excluded: chain 41 residue 54 GLN Chi-restraints excluded: chain 41 residue 57 THR Chi-restraints excluded: chain 41 residue 76 LEU Chi-restraints excluded: chain R residue 412 VAL Chi-restraints excluded: chain R residue 435 TYR Chi-restraints excluded: chain R residue 447 VAL Chi-restraints excluded: chain R residue 452 ILE Chi-restraints excluded: chain 1f residue 65 ARG Chi-restraints excluded: chain X residue 103 MET Chi-restraints excluded: chain 62 residue 72 LEU Chi-restraints excluded: chain 53 residue 44 SER Chi-restraints excluded: chain B2 residue 475 VAL Chi-restraints excluded: chain B2 residue 599 THR Chi-restraints excluded: chain 5C residue 299 ILE Chi-restraints excluded: chain 5C residue 334 ILE Chi-restraints excluded: chain 5C residue 388 VAL Chi-restraints excluded: chain 5C residue 397 ASP Chi-restraints excluded: chain 5C residue 488 VAL Chi-restraints excluded: chain 5C residue 507 VAL Chi-restraints excluded: chain 5C residue 663 CYS Chi-restraints excluded: chain 5C residue 707 ILE Chi-restraints excluded: chain 5C residue 727 LEU Chi-restraints excluded: chain 5C residue 735 PHE Chi-restraints excluded: chain 5C residue 783 LEU Chi-restraints excluded: chain 5C residue 921 LEU Chi-restraints excluded: chain 5X residue 188 LEU Chi-restraints excluded: chain 5X residue 203 ARG Chi-restraints excluded: chain 5X residue 664 ASP Chi-restraints excluded: chain 5X residue 730 ILE Chi-restraints excluded: chain 5X residue 761 SER Chi-restraints excluded: chain 11 residue 4 VAL Chi-restraints excluded: chain 42 residue 70 VAL Chi-restraints excluded: chain 1b residue 7 SER Chi-restraints excluded: chain 1b residue 12 HIS Chi-restraints excluded: chain S residue 552 VAL Chi-restraints excluded: chain S residue 562 THR Chi-restraints excluded: chain S residue 716 THR Chi-restraints excluded: chain 5f residue 32 TYR Chi-restraints excluded: chain 5f residue 47 THR Chi-restraints excluded: chain 5f residue 67 ASN Chi-restraints excluded: chain 5J residue 26 THR Chi-restraints excluded: chain 5J residue 149 LEU Chi-restraints excluded: chain 5J residue 238 LEU Chi-restraints excluded: chain 5J residue 239 ASP Chi-restraints excluded: chain 5J residue 267 VAL Chi-restraints excluded: chain 5J residue 322 THR Chi-restraints excluded: chain 5J residue 403 SER Chi-restraints excluded: chain 5J residue 434 VAL Chi-restraints excluded: chain 5J residue 458 GLU Chi-restraints excluded: chain 5J residue 560 ARG Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 5J residue 749 LEU Chi-restraints excluded: chain 5J residue 784 VAL Chi-restraints excluded: chain 5J residue 915 VAL Chi-restraints excluded: chain 5J residue 926 ILE Chi-restraints excluded: chain 51 residue 6 PHE Chi-restraints excluded: chain 51 residue 15 VAL Chi-restraints excluded: chain 51 residue 35 SER Chi-restraints excluded: chain 51 residue 55 LEU Chi-restraints excluded: chain 51 residue 57 THR Chi-restraints excluded: chain 51 residue 81 VAL Chi-restraints excluded: chain 4D residue 15 ASP Chi-restraints excluded: chain 4D residue 30 CYS Chi-restraints excluded: chain 4D residue 72 LEU Chi-restraints excluded: chain 4D residue 102 CYS Chi-restraints excluded: chain 4D residue 119 ILE Chi-restraints excluded: chain B3 residue 25 THR Chi-restraints excluded: chain B3 residue 51 HIS Chi-restraints excluded: chain B3 residue 52 THR Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 175 VAL Chi-restraints excluded: chain B3 residue 476 VAL Chi-restraints excluded: chain B3 residue 666 ASN Chi-restraints excluded: chain B3 residue 948 VAL Chi-restraints excluded: chain B3 residue 1005 VAL Chi-restraints excluded: chain B3 residue 1033 VAL Chi-restraints excluded: chain B3 residue 1042 ASP Chi-restraints excluded: chain 1g residue 51 SER Chi-restraints excluded: chain 1g residue 57 ILE Chi-restraints excluded: chain 1g residue 59 MET Chi-restraints excluded: chain 23 residue 46 ILE Chi-restraints excluded: chain 23 residue 55 VAL Chi-restraints excluded: chain 23 residue 61 VAL Chi-restraints excluded: chain 23 residue 71 LEU Chi-restraints excluded: chain 5b residue 43 CYS Chi-restraints excluded: chain 5b residue 45 CYS Chi-restraints excluded: chain 5A residue 188 LEU Chi-restraints excluded: chain 5A residue 322 ASN Chi-restraints excluded: chain 5A residue 323 LEU Chi-restraints excluded: chain 5A residue 327 VAL Chi-restraints excluded: chain 5A residue 334 THR Chi-restraints excluded: chain 5A residue 383 PHE Chi-restraints excluded: chain 5A residue 480 LYS Chi-restraints excluded: chain 5A residue 551 LEU Chi-restraints excluded: chain 5A residue 903 SER Chi-restraints excluded: chain 5A residue 1021 ASP Chi-restraints excluded: chain 5A residue 1213 VAL Chi-restraints excluded: chain 5A residue 1220 VAL Chi-restraints excluded: chain 5A residue 1253 SER Chi-restraints excluded: chain 5A residue 1315 VAL Chi-restraints excluded: chain 5A residue 1365 ILE Chi-restraints excluded: chain 5A residue 1385 VAL Chi-restraints excluded: chain 5A residue 1388 GLU Chi-restraints excluded: chain 5A residue 1438 VAL Chi-restraints excluded: chain 5A residue 1558 THR Chi-restraints excluded: chain 5A residue 1572 SER Chi-restraints excluded: chain 5A residue 1639 VAL Chi-restraints excluded: chain 5A residue 1694 ILE Chi-restraints excluded: chain 5A residue 1735 LYS Chi-restraints excluded: chain 5A residue 1800 THR Chi-restraints excluded: chain 5A residue 1819 LEU Chi-restraints excluded: chain 5A residue 1836 LEU Chi-restraints excluded: chain 5A residue 1907 LEU Chi-restraints excluded: chain 5A residue 2202 ASP Chi-restraints excluded: chain 5A residue 2210 LYS Chi-restraints excluded: chain 5A residue 2265 ASP Chi-restraints excluded: chain 5A residue 2286 VAL Chi-restraints excluded: chain A3 residue 172 ASP Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 288 THR Chi-restraints excluded: chain U residue 178 ASN Chi-restraints excluded: chain U residue 196 THR Chi-restraints excluded: chain U residue 231 ILE Chi-restraints excluded: chain U residue 235 ASP Chi-restraints excluded: chain U residue 395 ASP Chi-restraints excluded: chain U residue 437 ASN Chi-restraints excluded: chain U residue 459 THR Chi-restraints excluded: chain U residue 497 THR Chi-restraints excluded: chain 2g residue 43 ASP Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 5D residue 68 ASP Chi-restraints excluded: chain 52 residue 23 GLU Chi-restraints excluded: chain 52 residue 39 ASN Chi-restraints excluded: chain 52 residue 56 VAL Chi-restraints excluded: chain 52 residue 90 VAL Chi-restraints excluded: chain 12 residue 20 GLU Chi-restraints excluded: chain 12 residue 42 VAL Chi-restraints excluded: chain 12 residue 108 VAL Chi-restraints excluded: chain 2e residue 20 LEU Chi-restraints excluded: chain 1C residue 44 GLU Chi-restraints excluded: chain 5g residue 19 LEU Chi-restraints excluded: chain 5g residue 35 ASP Chi-restraints excluded: chain 5g residue 41 VAL Chi-restraints excluded: chain 5g residue 46 VAL Chi-restraints excluded: chain 5g residue 55 ASN Chi-restraints excluded: chain 5g residue 61 VAL Chi-restraints excluded: chain K residue 697 VAL Chi-restraints excluded: chain K residue 698 PHE Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 778 LEU Chi-restraints excluded: chain K residue 785 VAL Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 815 ASP Chi-restraints excluded: chain K residue 816 ILE Chi-restraints excluded: chain K residue 825 GLU Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain K residue 1005 GLU Chi-restraints excluded: chain 4b residue 38 MET Chi-restraints excluded: chain 4A residue 415 THR Chi-restraints excluded: chain 4A residue 597 LEU Chi-restraints excluded: chain 21 residue 78 THR Chi-restraints excluded: chain 4g residue 50 THR Chi-restraints excluded: chain 4g residue 51 SER Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 4g residue 66 SER Chi-restraints excluded: chain 2A residue 45 ASP Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 106 LEU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain 5B residue 80 ASP Chi-restraints excluded: chain 5B residue 88 THR Chi-restraints excluded: chain 5B residue 180 THR Chi-restraints excluded: chain 5B residue 214 GLU Chi-restraints excluded: chain 5B residue 297 SER Chi-restraints excluded: chain 5B residue 302 CYS Chi-restraints excluded: chain 5B residue 551 MET Chi-restraints excluded: chain 5B residue 604 THR Chi-restraints excluded: chain 5B residue 646 VAL Chi-restraints excluded: chain 5B residue 719 ASN Chi-restraints excluded: chain 5B residue 778 LEU Chi-restraints excluded: chain 5B residue 825 THR Chi-restraints excluded: chain 5B residue 826 VAL Chi-restraints excluded: chain 5B residue 837 GLU Chi-restraints excluded: chain 5B residue 872 SER Chi-restraints excluded: chain 5B residue 894 VAL Chi-restraints excluded: chain 5B residue 912 ASN Chi-restraints excluded: chain 5B residue 1006 LYS Chi-restraints excluded: chain 5B residue 1108 THR Chi-restraints excluded: chain 5B residue 1309 VAL Chi-restraints excluded: chain 5B residue 1428 THR Chi-restraints excluded: chain 5B residue 1479 SER Chi-restraints excluded: chain 5B residue 1531 ASN Chi-restraints excluded: chain 5B residue 1602 GLU Chi-restraints excluded: chain 5B residue 1627 MET Chi-restraints excluded: chain 5B residue 1709 SER Chi-restraints excluded: chain 5B residue 1742 THR Chi-restraints excluded: chain 5B residue 1801 CYS Chi-restraints excluded: chain 5B residue 1831 LEU Chi-restraints excluded: chain 5B residue 1840 THR Chi-restraints excluded: chain 5B residue 1868 LEU Chi-restraints excluded: chain 5B residue 1949 VAL Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain B1 residue 695 VAL Chi-restraints excluded: chain B1 residue 1000 ILE Chi-restraints excluded: chain B1 residue 1004 ILE Chi-restraints excluded: chain B1 residue 1088 ILE Chi-restraints excluded: chain B1 residue 1092 ASP Chi-restraints excluded: chain B1 residue 1304 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 800 optimal weight: 0.9980 chunk 447 optimal weight: 0.5980 chunk 1199 optimal weight: 20.0000 chunk 981 optimal weight: 0.8980 chunk 397 optimal weight: 9.9990 chunk 1443 optimal weight: 2.9990 chunk 1559 optimal weight: 30.0000 chunk 1285 optimal weight: 10.0000 chunk 1431 optimal weight: 9.9990 chunk 492 optimal weight: 0.1980 chunk 1158 optimal weight: 0.2980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 5O 234 HIS ** 5O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 264 ASN ** 4B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 421 HIS 4B 461 HIS 5e 38 GLN ** 5e 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4C 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4C 156 GLN 41 64 ASN A2 79 GLN B2 587 HIS ** 2f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 583 ASN ** 5C 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 924 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5X 535 ASN ** 42 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1b 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 574 ASN 5J 265 GLN ** 5J 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5J 479 ASN ** 5J 688 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5J 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5J 773 ASN 5J 854 GLN ** 5J 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 51 26 HIS ** 51 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4D 27 GLN ** 2b 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 293 HIS B3 360 GLN ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 796 ASN ** 68 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1e 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 505 ASN ** 5A 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 755 HIS ** 5A 788 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A1345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1527 ASN ** 5A1528 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A1543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A1811 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A2246 ASN 5A2316 ASN A3 119 ASN A3 169 GLN U 229 ASN ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 522 HIS U 534 GLN 12 62 HIS K 928 ASN ** 4A 416 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 451 GLN 4A 511 HIS 4g 22 ASN ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2A 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 184 GLN ** 5B 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 485 GLN 5B 574 GLN 5B 702 GLN ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1281 GLN ** 5B1388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1457 HIS ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5084 moved from start: 0.3138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 141410 Z= 0.182 Angle : 0.635 16.020 193759 Z= 0.325 Chirality : 0.043 0.297 21995 Planarity : 0.005 0.158 22793 Dihedral : 15.969 177.255 25921 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 14.16 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.55 % Favored : 95.39 % Rotamer: Outliers : 2.62 % Allowed : 15.44 % Favored : 81.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 0.14 % Twisted General : 0.07 % 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: -1.25 (0.07), residues: 15350 helix: -0.05 (0.07), residues: 5834 sheet: -1.01 (0.09), residues: 2754 loop : -1.36 (0.07), residues: 6762 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP4B 482 HIS 0.014 0.001 HIS5e 65 PHE 0.030 0.001 PHE4B 402 TYR 0.030 0.001 TYR5A 140 ARG 0.011 0.000 ARG5A 552 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1827 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 359 poor density : 1468 time to evaluate : 11.145 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 13 39 MET cc_start: -0.1783 (mmm) cc_final: -0.2040 (mtt) REVERT: 13 76 MET cc_start: 0.0848 (ttt) cc_final: 0.0222 (mpp) REVERT: 4B 211 MET cc_start: 0.4485 (ttt) cc_final: 0.3812 (mtt) REVERT: 4B 337 PHE cc_start: 0.4522 (m-80) cc_final: 0.4285 (m-80) REVERT: 4B 505 GLN cc_start: 0.6186 (OUTLIER) cc_final: 0.5986 (tt0) REVERT: 5e 41 MET cc_start: 0.5385 (mtm) cc_final: 0.4810 (mmm) REVERT: 5e 48 ILE cc_start: 0.2161 (OUTLIER) cc_final: 0.1768 (tp) REVERT: 5e 56 LEU cc_start: 0.4869 (mt) cc_final: 0.4587 (tp) REVERT: 5e 60 ASP cc_start: 0.6003 (p0) cc_final: 0.5707 (p0) REVERT: 5e 72 LYS cc_start: 0.4011 (mtmt) cc_final: 0.2794 (tmtt) REVERT: 5e 84 ILE cc_start: 0.7181 (pt) cc_final: 0.6911 (pt) REVERT: 1K 188 ARG cc_start: 0.2811 (OUTLIER) cc_final: 0.2483 (ptm160) REVERT: 4C 111 HIS cc_start: 0.6808 (t70) cc_final: 0.6510 (t70) REVERT: 41 8 MET cc_start: 0.5404 (mtp) cc_final: 0.3060 (tpp) REVERT: 41 16 THR cc_start: 0.7577 (OUTLIER) cc_final: 0.7276 (p) REVERT: 41 45 MET cc_start: 0.6058 (ttm) cc_final: 0.5852 (ttm) REVERT: 41 54 GLN cc_start: 0.4281 (OUTLIER) cc_final: 0.3950 (tp-100) REVERT: R 404 PHE cc_start: 0.5299 (m-80) cc_final: 0.5018 (p90) REVERT: R 435 TYR cc_start: 0.6546 (OUTLIER) cc_final: 0.6100 (t80) REVERT: R 456 LYS cc_start: 0.6143 (mttt) cc_final: 0.5570 (tptt) REVERT: 4e 31 ILE cc_start: 0.1495 (OUTLIER) cc_final: 0.1273 (tt) REVERT: 66 41 MET cc_start: 0.1207 (mpp) cc_final: -0.0495 (mmt) REVERT: 62 72 LEU cc_start: 0.2514 (OUTLIER) cc_final: 0.2209 (tp) REVERT: 53 82 MET cc_start: 0.6459 (pmm) cc_final: 0.6044 (pmm) REVERT: A2 65 ASN cc_start: -0.0790 (OUTLIER) cc_final: -0.1053 (m-40) REVERT: A2 171 MET cc_start: 0.0019 (tpt) cc_final: -0.1956 (mtt) REVERT: B2 466 LYS cc_start: 0.0046 (ptmt) cc_final: -0.0543 (mttt) REVERT: B2 477 MET cc_start: 0.0670 (pmm) cc_final: -0.0770 (mmt) REVERT: 5C 405 LYS cc_start: 0.8446 (mttt) cc_final: 0.8246 (mptt) REVERT: 5C 638 ASP cc_start: 0.8602 (t70) cc_final: 0.8247 (t0) REVERT: 5C 735 PHE cc_start: 0.7397 (OUTLIER) cc_final: 0.7166 (m-10) REVERT: 5X 192 ARG cc_start: 0.7035 (tpp-160) cc_final: 0.6501 (mmm160) REVERT: 5X 554 MET cc_start: 0.3546 (mmm) cc_final: 0.3049 (tpt) REVERT: 5X 741 MET cc_start: 0.1063 (tpt) cc_final: -0.0495 (ttm) REVERT: 11 8 MET cc_start: 0.0623 (mtm) cc_final: -0.0598 (mmm) REVERT: 11 36 MET cc_start: 0.1508 (ttm) cc_final: 0.0516 (tmm) REVERT: 11 50 ARG cc_start: 0.2931 (OUTLIER) cc_final: 0.2219 (mmm160) REVERT: 42 94 ARG cc_start: 0.5912 (ttt-90) cc_final: 0.5629 (tpt170) REVERT: 1b 80 MET cc_start: 0.1470 (mtm) cc_final: 0.1159 (mtm) REVERT: B5 72 MET cc_start: 0.3547 (ttm) cc_final: 0.2511 (tpt) REVERT: S 651 LEU cc_start: 0.5949 (mt) cc_final: 0.5299 (tt) REVERT: S 715 GLU cc_start: 0.6851 (pm20) cc_final: 0.6646 (pm20) REVERT: 5f 22 LYS cc_start: 0.4872 (OUTLIER) cc_final: 0.4627 (ttmt) REVERT: 5J 793 LYS cc_start: 0.7227 (tmtt) cc_final: 0.6825 (mptt) REVERT: 5J 854 GLN cc_start: 0.6869 (OUTLIER) cc_final: 0.6607 (mp10) REVERT: 5J 855 ARG cc_start: 0.6724 (tmm160) cc_final: 0.6476 (ttm110) REVERT: 5J 907 ARG cc_start: 0.5629 (ttm-80) cc_final: 0.5242 (mtt90) REVERT: B3 159 GLU cc_start: 0.1328 (pt0) cc_final: 0.1052 (mp0) REVERT: B3 271 ILE cc_start: 0.2193 (mm) cc_final: 0.1934 (mm) REVERT: B3 298 MET cc_start: 0.1186 (ptp) cc_final: -0.0591 (tpt) REVERT: B3 321 MET cc_start: 0.1776 (mmm) cc_final: 0.1570 (mmm) REVERT: B3 404 LEU cc_start: 0.2173 (tp) cc_final: 0.1432 (mt) REVERT: B3 468 ASP cc_start: 0.0844 (m-30) cc_final: 0.0459 (t0) REVERT: B3 583 MET cc_start: 0.0261 (ptm) cc_final: -0.1674 (mmm) REVERT: B3 645 MET cc_start: 0.1431 (tpp) cc_final: -0.0632 (mmm) REVERT: B3 948 VAL cc_start: 0.0628 (OUTLIER) cc_final: 0.0374 (p) REVERT: B3 1093 MET cc_start: 0.2659 (ppp) cc_final: -0.0537 (mtm) REVERT: 1g 57 ILE cc_start: -0.1116 (OUTLIER) cc_final: -0.1427 (mp) REVERT: 1g 69 MET cc_start: -0.0396 (mpp) cc_final: -0.1713 (tpt) REVERT: 5b 38 MET cc_start: 0.6083 (tpp) cc_final: 0.5616 (tpt) REVERT: 5b 67 LEU cc_start: 0.6604 (mt) cc_final: 0.5985 (mp) REVERT: 5b 80 MET cc_start: 0.5536 (OUTLIER) cc_final: 0.5173 (ttm) REVERT: 43 6 PRO cc_start: 0.4887 (Cg_endo) cc_final: 0.4666 (Cg_exo) REVERT: 43 38 ASN cc_start: 0.3511 (OUTLIER) cc_final: 0.3136 (p0) REVERT: 1e 14 MET cc_start: 0.0335 (OUTLIER) cc_final: -0.1368 (ptt) REVERT: 1e 41 MET cc_start: 0.2331 (ttm) cc_final: 0.1786 (mtp) REVERT: 5A 746 LYS cc_start: 0.8670 (tttt) cc_final: 0.8339 (tttp) REVERT: 5A 923 ASP cc_start: 0.8077 (t0) cc_final: 0.7706 (t0) REVERT: 5A 1163 ARG cc_start: 0.7315 (mtp-110) cc_final: 0.6981 (mtp85) REVERT: 5A 1341 ARG cc_start: 0.7412 (ttm-80) cc_final: 0.7185 (mtm-85) REVERT: 5A 1448 LEU cc_start: 0.8477 (tp) cc_final: 0.8254 (tp) REVERT: 5A 1681 ARG cc_start: 0.7912 (ttm-80) cc_final: 0.7690 (ttm-80) REVERT: 5A 1777 ILE cc_start: 0.8313 (mp) cc_final: 0.7824 (mt) REVERT: 5A 1849 ILE cc_start: 0.8018 (OUTLIER) cc_final: 0.7795 (tt) REVERT: 5A 1868 MET cc_start: 0.6883 (ttt) cc_final: 0.6523 (ttm) REVERT: 5A 1873 GLU cc_start: 0.8382 (mm-30) cc_final: 0.7648 (tm-30) REVERT: 5A 1894 GLN cc_start: 0.5668 (pm20) cc_final: 0.5292 (tt0) REVERT: 5A 1993 LYS cc_start: 0.7544 (ttmt) cc_final: 0.7184 (tttm) REVERT: 5A 2210 LYS cc_start: 0.7733 (OUTLIER) cc_final: 0.7279 (mtmm) REVERT: U 101 ARG cc_start: 0.8084 (OUTLIER) cc_final: 0.7774 (ptt180) REVERT: U 390 MET cc_start: 0.7900 (tpp) cc_final: 0.7690 (tpp) REVERT: 5D 42 ASP cc_start: 0.7046 (m-30) cc_final: 0.6694 (t0) REVERT: 5D 72 MET cc_start: 0.8499 (ptm) cc_final: 0.8074 (ttp) REVERT: 5D 114 ASP cc_start: 0.7744 (m-30) cc_final: 0.7007 (m-30) REVERT: 52 11 MET cc_start: 0.1952 (ppp) cc_final: 0.1727 (ppp) REVERT: 52 53 LEU cc_start: 0.6189 (mm) cc_final: 0.5951 (mp) REVERT: 12 20 GLU cc_start: 0.3130 (OUTLIER) cc_final: 0.2138 (tp30) REVERT: 64 56 MET cc_start: 0.1693 (pmm) cc_final: -0.2688 (tmm) REVERT: 5g 16 LYS cc_start: 0.8297 (mtmt) cc_final: 0.7694 (mmtp) REVERT: K 793 ARG cc_start: 0.3296 (OUTLIER) cc_final: 0.2855 (ptt90) REVERT: K 816 ILE cc_start: 0.2938 (OUTLIER) cc_final: 0.2456 (tp) REVERT: K 825 GLU cc_start: 0.3037 (OUTLIER) cc_final: 0.1828 (pm20) REVERT: K 1005 GLU cc_start: 0.3545 (OUTLIER) cc_final: 0.1348 (mt-10) REVERT: 4b 27 PHE cc_start: 0.3723 (m-10) cc_final: 0.3433 (m-80) REVERT: 4A 455 GLU cc_start: 0.6145 (pp20) cc_final: 0.5744 (mm-30) REVERT: 65 30 MET cc_start: 0.3387 (mpp) cc_final: -0.0155 (ptm) REVERT: 5B 52 MET cc_start: 0.8255 (ttt) cc_final: 0.7771 (ttt) REVERT: 5B 698 ILE cc_start: 0.6044 (OUTLIER) cc_final: 0.5522 (tt) REVERT: 5B 730 GLU cc_start: 0.7243 (tp30) cc_final: 0.6953 (tp30) REVERT: 5B 1318 GLU cc_start: 0.7231 (mt-10) cc_final: 0.6576 (mt-10) REVERT: 5B 1382 MET cc_start: 0.7086 (mmm) cc_final: 0.6858 (mmm) REVERT: 5B 1953 MET cc_start: 0.6411 (ptt) cc_final: 0.6161 (ptp) REVERT: 5B 1988 MET cc_start: 0.1109 (mtt) cc_final: 0.0759 (mtt) REVERT: 5B 1989 GLU cc_start: 0.5308 (tm-30) cc_final: 0.4769 (mm-30) REVERT: B1 907 ASP cc_start: 0.1558 (m-30) cc_final: 0.0944 (t0) REVERT: B1 910 MET cc_start: 0.2406 (mmt) cc_final: 0.1714 (mmp) REVERT: B1 950 GLN cc_start: 0.1011 (mm110) cc_final: 0.0329 (mt0) REVERT: B1 962 MET cc_start: -0.0075 (mtt) cc_final: -0.1622 (ptm) REVERT: B1 1041 ARG cc_start: 0.2020 (tpp-160) cc_final: 0.1450 (tpp80) REVERT: B1 1065 LEU cc_start: 0.1245 (OUTLIER) cc_final: 0.0895 (tp) REVERT: B1 1088 ILE cc_start: 0.0838 (mt) cc_final: 0.0573 (mp) REVERT: B1 1133 MET cc_start: 0.1705 (mtp) cc_final: -0.1450 (ptm) REVERT: B1 1231 MET cc_start: -0.1003 (mmm) cc_final: -0.2427 (ptp) outliers start: 359 outliers final: 179 residues processed: 1737 average time/residue: 1.2348 time to fit residues: 3821.0811 Evaluate side-chains 1429 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 207 poor density : 1222 time to evaluate : 11.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5O residue 94 ASN Chi-restraints excluded: chain B4 residue 44 MET Chi-restraints excluded: chain 13 residue 24 THR Chi-restraints excluded: chain 4B residue 228 ILE Chi-restraints excluded: chain 4B residue 234 ILE Chi-restraints excluded: chain 4B residue 260 VAL Chi-restraints excluded: chain 4B residue 394 LEU Chi-restraints excluded: chain 4B residue 396 THR Chi-restraints excluded: chain 4B residue 429 ASN Chi-restraints excluded: chain 4B residue 453 THR Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 4B residue 505 GLN Chi-restraints excluded: chain 5e residue 48 ILE Chi-restraints excluded: chain 5e residue 57 VAL Chi-restraints excluded: chain 1K residue 50 ASP Chi-restraints excluded: chain 1K residue 188 ARG Chi-restraints excluded: chain 4C residue 119 SER Chi-restraints excluded: chain 4C residue 252 LEU Chi-restraints excluded: chain 4C residue 267 VAL Chi-restraints excluded: chain 4C residue 313 GLU Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 28 THR Chi-restraints excluded: chain 41 residue 35 SER Chi-restraints excluded: chain 41 residue 54 GLN Chi-restraints excluded: chain 41 residue 57 THR Chi-restraints excluded: chain 41 residue 76 LEU Chi-restraints excluded: chain R residue 435 TYR Chi-restraints excluded: chain R residue 447 VAL Chi-restraints excluded: chain R residue 452 ILE Chi-restraints excluded: chain 1f residue 27 MET Chi-restraints excluded: chain 4e residue 31 ILE Chi-restraints excluded: chain X residue 120 VAL Chi-restraints excluded: chain 22 residue 108 VAL Chi-restraints excluded: chain 62 residue 72 LEU Chi-restraints excluded: chain 62 residue 81 LEU Chi-restraints excluded: chain A2 residue 65 ASN Chi-restraints excluded: chain A2 residue 70 LEU Chi-restraints excluded: chain 2f residue 72 ILE Chi-restraints excluded: chain 5C residue 299 ILE Chi-restraints excluded: chain 5C residue 488 VAL Chi-restraints excluded: chain 5C residue 559 ILE Chi-restraints excluded: chain 5C residue 587 VAL Chi-restraints excluded: chain 5C residue 663 CYS Chi-restraints excluded: chain 5C residue 707 ILE Chi-restraints excluded: chain 5C residue 735 PHE Chi-restraints excluded: chain 5C residue 781 ASP Chi-restraints excluded: chain 5C residue 783 LEU Chi-restraints excluded: chain 5C residue 913 ASP Chi-restraints excluded: chain 5C residue 944 SER Chi-restraints excluded: chain 5X residue 188 LEU Chi-restraints excluded: chain 5X residue 538 LEU Chi-restraints excluded: chain 5X residue 761 SER Chi-restraints excluded: chain 11 residue 50 ARG Chi-restraints excluded: chain B5 residue 48 ASP Chi-restraints excluded: chain S residue 552 VAL Chi-restraints excluded: chain S residue 562 THR Chi-restraints excluded: chain S residue 716 THR Chi-restraints excluded: chain 5f residue 22 LYS Chi-restraints excluded: chain 5f residue 36 VAL Chi-restraints excluded: chain 5f residue 67 ASN Chi-restraints excluded: chain 5J residue 88 LEU Chi-restraints excluded: chain 5J residue 139 GLN Chi-restraints excluded: chain 5J residue 149 LEU Chi-restraints excluded: chain 5J residue 151 GLU Chi-restraints excluded: chain 5J residue 239 ASP Chi-restraints excluded: chain 5J residue 256 SER Chi-restraints excluded: chain 5J residue 458 GLU Chi-restraints excluded: chain 5J residue 576 VAL Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 5J residue 747 LEU Chi-restraints excluded: chain 5J residue 749 LEU Chi-restraints excluded: chain 5J residue 784 VAL Chi-restraints excluded: chain 5J residue 854 GLN Chi-restraints excluded: chain 51 residue 3 LEU Chi-restraints excluded: chain 51 residue 4 VAL Chi-restraints excluded: chain 51 residue 15 VAL Chi-restraints excluded: chain 51 residue 35 SER Chi-restraints excluded: chain 51 residue 57 THR Chi-restraints excluded: chain 4D residue 15 ASP Chi-restraints excluded: chain 4D residue 71 LEU Chi-restraints excluded: chain 4D residue 72 LEU Chi-restraints excluded: chain 4D residue 102 CYS Chi-restraints excluded: chain 4D residue 119 ILE Chi-restraints excluded: chain 63 residue 57 VAL Chi-restraints excluded: chain B3 residue 52 THR Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 142 TYR Chi-restraints excluded: chain B3 residue 173 VAL Chi-restraints excluded: chain B3 residue 175 VAL Chi-restraints excluded: chain B3 residue 285 MET Chi-restraints excluded: chain B3 residue 943 THR Chi-restraints excluded: chain B3 residue 948 VAL Chi-restraints excluded: chain B3 residue 1005 VAL Chi-restraints excluded: chain B3 residue 1033 VAL Chi-restraints excluded: chain B3 residue 1170 VAL Chi-restraints excluded: chain 1g residue 57 ILE Chi-restraints excluded: chain 23 residue 46 ILE Chi-restraints excluded: chain 23 residue 55 VAL Chi-restraints excluded: chain 23 residue 61 VAL Chi-restraints excluded: chain 5b residue 43 CYS Chi-restraints excluded: chain 5b residue 80 MET Chi-restraints excluded: chain 43 residue 38 ASN Chi-restraints excluded: chain 1e residue 14 MET Chi-restraints excluded: chain 1e residue 57 VAL Chi-restraints excluded: chain 5A residue 188 LEU Chi-restraints excluded: chain 5A residue 327 VAL Chi-restraints excluded: chain 5A residue 334 THR Chi-restraints excluded: chain 5A residue 383 PHE Chi-restraints excluded: chain 5A residue 480 LYS Chi-restraints excluded: chain 5A residue 680 HIS Chi-restraints excluded: chain 5A residue 903 SER Chi-restraints excluded: chain 5A residue 1021 ASP Chi-restraints excluded: chain 5A residue 1220 VAL Chi-restraints excluded: chain 5A residue 1315 VAL Chi-restraints excluded: chain 5A residue 1322 LEU Chi-restraints excluded: chain 5A residue 1365 ILE Chi-restraints excluded: chain 5A residue 1367 ASN Chi-restraints excluded: chain 5A residue 1388 GLU Chi-restraints excluded: chain 5A residue 1438 VAL Chi-restraints excluded: chain 5A residue 1558 THR Chi-restraints excluded: chain 5A residue 1572 SER Chi-restraints excluded: chain 5A residue 1639 VAL Chi-restraints excluded: chain 5A residue 1694 ILE Chi-restraints excluded: chain 5A residue 1800 THR Chi-restraints excluded: chain 5A residue 1819 LEU Chi-restraints excluded: chain 5A residue 1849 ILE Chi-restraints excluded: chain 5A residue 1852 LEU Chi-restraints excluded: chain 5A residue 2150 GLN Chi-restraints excluded: chain 5A residue 2210 LYS Chi-restraints excluded: chain 5A residue 2265 ASP Chi-restraints excluded: chain 5A residue 2284 MET Chi-restraints excluded: chain A3 residue 1 MET Chi-restraints excluded: chain A3 residue 172 ASP Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 288 THR Chi-restraints excluded: chain U residue 101 ARG Chi-restraints excluded: chain U residue 178 ASN Chi-restraints excluded: chain U residue 235 ASP Chi-restraints excluded: chain U residue 395 ASP Chi-restraints excluded: chain U residue 437 ASN Chi-restraints excluded: chain U residue 456 LYS Chi-restraints excluded: chain U residue 497 THR Chi-restraints excluded: chain U residue 519 VAL Chi-restraints excluded: chain 2g residue 43 ASP Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 5D residue 68 ASP Chi-restraints excluded: chain 52 residue 23 GLU Chi-restraints excluded: chain 52 residue 39 ASN Chi-restraints excluded: chain 52 residue 90 VAL Chi-restraints excluded: chain 12 residue 20 GLU Chi-restraints excluded: chain 12 residue 42 VAL Chi-restraints excluded: chain 12 residue 108 VAL Chi-restraints excluded: chain BP residue 98 LEU Chi-restraints excluded: chain 1C residue 44 GLU Chi-restraints excluded: chain 5g residue 17 LEU Chi-restraints excluded: chain 5g residue 55 ASN Chi-restraints excluded: chain 5g residue 61 VAL Chi-restraints excluded: chain K residue 697 VAL Chi-restraints excluded: chain K residue 698 PHE Chi-restraints excluded: chain K residue 777 VAL Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 815 ASP Chi-restraints excluded: chain K residue 816 ILE Chi-restraints excluded: chain K residue 825 GLU Chi-restraints excluded: chain K residue 930 MET Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain K residue 1005 GLU Chi-restraints excluded: chain 4b residue 38 MET Chi-restraints excluded: chain 4A residue 415 THR Chi-restraints excluded: chain 4A residue 580 ASN Chi-restraints excluded: chain 4A residue 597 LEU Chi-restraints excluded: chain 4A residue 630 CYS Chi-restraints excluded: chain 4A residue 632 LEU Chi-restraints excluded: chain 4g residue 50 THR Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 106 LEU Chi-restraints excluded: chain 2A residue 115 LEU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain 5B residue 80 ASP Chi-restraints excluded: chain 5B residue 297 SER Chi-restraints excluded: chain 5B residue 698 ILE Chi-restraints excluded: chain 5B residue 719 ASN Chi-restraints excluded: chain 5B residue 826 VAL Chi-restraints excluded: chain 5B residue 837 GLU Chi-restraints excluded: chain 5B residue 894 VAL Chi-restraints excluded: chain 5B residue 912 ASN Chi-restraints excluded: chain 5B residue 915 ASP Chi-restraints excluded: chain 5B residue 993 ILE Chi-restraints excluded: chain 5B residue 1029 VAL Chi-restraints excluded: chain 5B residue 1428 THR Chi-restraints excluded: chain 5B residue 1598 ILE Chi-restraints excluded: chain 5B residue 1602 GLU Chi-restraints excluded: chain 5B residue 1709 SER Chi-restraints excluded: chain 5B residue 1729 ASP Chi-restraints excluded: chain 5B residue 1831 LEU Chi-restraints excluded: chain 5B residue 1985 ILE Chi-restraints excluded: chain 5B residue 2037 VAL Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain B1 residue 552 LEU Chi-restraints excluded: chain B1 residue 695 VAL Chi-restraints excluded: chain B1 residue 1000 ILE Chi-restraints excluded: chain B1 residue 1065 LEU Chi-restraints excluded: chain B1 residue 1092 ASP Chi-restraints excluded: chain B1 residue 1119 VAL Chi-restraints excluded: chain B1 residue 1304 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 1426 optimal weight: 10.0000 chunk 1085 optimal weight: 0.9980 chunk 749 optimal weight: 50.0000 chunk 159 optimal weight: 6.9990 chunk 689 optimal weight: 20.0000 chunk 969 optimal weight: 2.9990 chunk 1448 optimal weight: 6.9990 chunk 1534 optimal weight: 40.0000 chunk 757 optimal weight: 50.0000 chunk 1373 optimal weight: 6.9990 chunk 413 optimal weight: 6.9990 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 5O 215 ASN 5O 225 ASN ** 5O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4 54 GLN ** 4B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 461 HIS ** 5e 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1K 36 GLN ** 4C 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4C 156 GLN 4C 332 GLN 1f 12 ASN ** 22 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 149 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2 467 GLN B2 572 HIS B2 579 GLN ** 2f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 571 ASN 5C 596 ASN 5C 890 HIS 42 39 ASN ** 42 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1b 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5J 353 GLN ** 5J 364 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5J 638 ASN ** 5J 688 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5J 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5J 854 GLN 51 63 ASN 63 81 ASN ** 2b 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 553 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 666 ASN ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 796 ASN ** 68 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 43 42 GLN 1e 19 ASN ** 1e 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 294 ASN 5A 328 HIS ** 5A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 561 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1218 ASN 5A1399 GLN 5A1450 GLN 5A1466 ASN 5A1527 ASN 5A1543 ASN 5A1658 GLN 5A1811 ASN 5A1816 GLN 5A1944 HIS A3 194 GLN ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 506 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 534 GLN ** 5D 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5D 98 ASN 52 41 GLN 52 91 ASN 2e 88 GLN K 894 ASN 4b 12 HIS ** 4A 416 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 445 GLN ** 4A 461 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 542 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 600 HIS ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 184 GLN ** 5B 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 259 HIS 5B 304 ASN 5B 726 HIS ** 5B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 999 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1281 GLN ** 5B1332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1388 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1423 ASN 5B1480 GLN ** 5B1568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1994 ASN 5B2016 ASN ** B1 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5302 moved from start: 0.4043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.108 141410 Z= 0.419 Angle : 0.740 15.062 193759 Z= 0.379 Chirality : 0.047 0.321 21995 Planarity : 0.006 0.154 22793 Dihedral : 15.885 177.505 25896 Min Nonbonded Distance : 1.827 Molprobity Statistics. All-atom Clashscore : 16.72 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.24 % Favored : 94.70 % Rotamer: Outliers : 3.79 % Allowed : 16.68 % Favored : 79.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 0.14 % Twisted General : 0.05 % 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: -1.17 (0.07), residues: 15350 helix: -0.00 (0.07), residues: 5828 sheet: -0.87 (0.09), residues: 2848 loop : -1.35 (0.07), residues: 6674 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP5J 611 HIS 0.011 0.002 HIS5C 928 PHE 0.040 0.002 PHE S 559 TYR 0.030 0.002 TYR5f 71 ARG 0.014 0.001 ARG5J 855 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1835 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 519 poor density : 1316 time to evaluate : 11.059 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 13 39 MET cc_start: -0.1718 (mmm) cc_final: -0.2084 (mtt) REVERT: 13 43 MET cc_start: 0.0554 (mtm) cc_final: -0.1478 (tpt) REVERT: 13 76 MET cc_start: 0.1401 (ttt) cc_final: 0.0426 (mpp) REVERT: 5e 41 MET cc_start: 0.5590 (mtm) cc_final: 0.4962 (mmt) REVERT: 1K 50 ASP cc_start: 0.2013 (OUTLIER) cc_final: 0.1292 (m-30) REVERT: 1K 188 ARG cc_start: 0.3298 (OUTLIER) cc_final: 0.2871 (ptm160) REVERT: 4C 111 HIS cc_start: 0.6994 (t70) cc_final: 0.6749 (t70) REVERT: 4C 150 LYS cc_start: 0.7128 (mptt) cc_final: 0.6577 (tptt) REVERT: 4C 156 GLN cc_start: 0.7405 (mt0) cc_final: 0.7030 (mt0) REVERT: 4C 286 ASP cc_start: 0.7360 (m-30) cc_final: 0.6942 (p0) REVERT: 4C 347 LEU cc_start: 0.6915 (pp) cc_final: 0.6699 (pp) REVERT: 41 54 GLN cc_start: 0.4356 (OUTLIER) cc_final: 0.3555 (tp-100) REVERT: R 439 MET cc_start: 0.7073 (OUTLIER) cc_final: 0.6739 (ttt) REVERT: R 456 LYS cc_start: 0.6184 (mttt) cc_final: 0.5491 (mmmt) REVERT: 4e 19 ASN cc_start: 0.5953 (m-40) cc_final: 0.5022 (t0) REVERT: 4e 31 ILE cc_start: 0.1192 (OUTLIER) cc_final: 0.0915 (tt) REVERT: 4e 41 MET cc_start: 0.4516 (tpt) cc_final: 0.3246 (mtm) REVERT: 4e 54 MET cc_start: 0.4423 (OUTLIER) cc_final: 0.4132 (ttp) REVERT: 66 41 MET cc_start: 0.1378 (mpp) cc_final: -0.0300 (mmt) REVERT: X 103 MET cc_start: 0.1699 (mmm) cc_final: 0.0994 (tmm) REVERT: 53 76 MET cc_start: 0.6598 (mpp) cc_final: 0.5769 (mpp) REVERT: 53 82 MET cc_start: 0.6398 (pmm) cc_final: 0.6134 (pmm) REVERT: A2 171 MET cc_start: 0.0737 (tpt) cc_final: -0.1576 (mtt) REVERT: B2 466 LYS cc_start: 0.0057 (ptmt) cc_final: -0.0698 (mttt) REVERT: B2 475 VAL cc_start: -0.3560 (OUTLIER) cc_final: -0.3893 (t) REVERT: B2 477 MET cc_start: 0.0446 (pmm) cc_final: -0.0887 (mmt) REVERT: 5C 105 MET cc_start: 0.4871 (ptp) cc_final: 0.4476 (mtp) REVERT: 5C 405 LYS cc_start: 0.8623 (mttt) cc_final: 0.8405 (mptt) REVERT: 5C 510 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8791 (mt) REVERT: 5C 623 GLU cc_start: 0.7323 (mt-10) cc_final: 0.6983 (mm-30) REVERT: 5C 638 ASP cc_start: 0.8660 (t70) cc_final: 0.8274 (t0) REVERT: 5X 192 ARG cc_start: 0.7128 (tpp-160) cc_final: 0.6405 (mmm160) REVERT: 5X 588 MET cc_start: 0.3359 (ttm) cc_final: 0.2613 (ptm) REVERT: 11 8 MET cc_start: 0.0596 (mtm) cc_final: -0.0641 (mmm) REVERT: 11 50 ARG cc_start: 0.2870 (OUTLIER) cc_final: 0.2133 (mmm160) REVERT: 42 74 TRP cc_start: 0.6282 (p90) cc_final: 0.5660 (p90) REVERT: B5 69 MET cc_start: 0.1847 (mtp) cc_final: 0.1598 (mtt) REVERT: 5f 22 LYS cc_start: 0.4875 (OUTLIER) cc_final: 0.4664 (ttmt) REVERT: 5J 291 ILE cc_start: 0.8408 (mm) cc_final: 0.8183 (mt) REVERT: 5J 319 GLU cc_start: 0.6784 (OUTLIER) cc_final: 0.6285 (mt-10) REVERT: 5J 560 ARG cc_start: 0.4885 (OUTLIER) cc_final: 0.4444 (ptp90) REVERT: 5J 665 LEU cc_start: 0.6065 (OUTLIER) cc_final: 0.5859 (tt) REVERT: 5J 855 ARG cc_start: 0.6811 (tmm160) cc_final: 0.6491 (ttm110) REVERT: 5J 922 TRP cc_start: 0.5001 (t60) cc_final: 0.4775 (t60) REVERT: 51 9 LYS cc_start: 0.5555 (mttm) cc_final: 0.4967 (mmtt) REVERT: B3 87 ILE cc_start: 0.1714 (OUTLIER) cc_final: 0.1351 (pt) REVERT: B3 98 MET cc_start: 0.2352 (ttt) cc_final: 0.0459 (mtp) REVERT: B3 159 GLU cc_start: 0.1467 (pt0) cc_final: 0.1027 (mp0) REVERT: B3 186 GLU cc_start: 0.0217 (mt-10) cc_final: -0.0104 (mt-10) REVERT: B3 271 ILE cc_start: 0.2537 (mm) cc_final: 0.2309 (mm) REVERT: B3 298 MET cc_start: 0.1159 (ptp) cc_final: -0.0592 (tpt) REVERT: B3 321 MET cc_start: 0.1828 (mmm) cc_final: 0.1519 (mmm) REVERT: B3 468 ASP cc_start: 0.0582 (m-30) cc_final: 0.0378 (t0) REVERT: B3 583 MET cc_start: 0.0412 (ptm) cc_final: -0.1252 (mmm) REVERT: B3 590 MET cc_start: 0.1130 (ptp) cc_final: -0.0555 (mtt) REVERT: B3 630 MET cc_start: -0.2127 (OUTLIER) cc_final: -0.2614 (ppp) REVERT: B3 645 MET cc_start: 0.1808 (tpp) cc_final: -0.0402 (mmm) REVERT: B3 913 LEU cc_start: 0.1860 (OUTLIER) cc_final: 0.1399 (tt) REVERT: 1g 57 ILE cc_start: -0.1085 (OUTLIER) cc_final: -0.1385 (mp) REVERT: 1g 69 MET cc_start: 0.0035 (mpp) cc_final: -0.0696 (tmm) REVERT: 43 6 PRO cc_start: 0.5486 (Cg_endo) cc_final: 0.5197 (Cg_exo) REVERT: 43 38 ASN cc_start: 0.3679 (OUTLIER) cc_final: 0.2636 (p0) REVERT: 1e 14 MET cc_start: -0.0308 (ttp) cc_final: -0.1217 (ptp) REVERT: 5A 191 ILE cc_start: 0.7970 (OUTLIER) cc_final: 0.7712 (mt) REVERT: 5A 271 MET cc_start: 0.8053 (OUTLIER) cc_final: 0.7434 (mtp) REVERT: 5A 340 ILE cc_start: 0.9190 (mm) cc_final: 0.8982 (mm) REVERT: 5A 641 MET cc_start: 0.7796 (mmt) cc_final: 0.7592 (mmm) REVERT: 5A 738 MET cc_start: 0.8652 (ttt) cc_final: 0.8381 (ttm) REVERT: 5A 746 LYS cc_start: 0.8764 (tttt) cc_final: 0.8436 (tttp) REVERT: 5A 845 ARG cc_start: 0.8263 (tpp-160) cc_final: 0.7990 (tpp-160) REVERT: 5A 923 ASP cc_start: 0.8250 (t0) cc_final: 0.8032 (t0) REVERT: 5A 1023 ASN cc_start: 0.8516 (OUTLIER) cc_final: 0.8236 (p0) REVERT: 5A 1160 ARG cc_start: 0.8234 (mtt90) cc_final: 0.7998 (mtt90) REVERT: 5A 1407 ASP cc_start: 0.8208 (OUTLIER) cc_final: 0.7980 (p0) REVERT: 5A 1635 TYR cc_start: 0.6297 (m-80) cc_final: 0.5965 (m-80) REVERT: 5A 1777 ILE cc_start: 0.8091 (mp) cc_final: 0.7625 (mt) REVERT: 5A 1849 ILE cc_start: 0.8297 (tt) cc_final: 0.7974 (tt) REVERT: 5A 1894 GLN cc_start: 0.5726 (pm20) cc_final: 0.5445 (mp10) REVERT: 5A 1993 LYS cc_start: 0.7528 (ttmt) cc_final: 0.7196 (tttm) REVERT: 5A 2014 MET cc_start: 0.5447 (ttp) cc_final: 0.5225 (ttp) REVERT: A3 106 MET cc_start: 0.1455 (mmt) cc_final: -0.1227 (pmm) REVERT: 5D 72 MET cc_start: 0.8794 (ptm) cc_final: 0.8360 (ttp) REVERT: 5D 92 ILE cc_start: 0.8470 (OUTLIER) cc_final: 0.8180 (mp) REVERT: 5D 98 ASN cc_start: 0.8291 (OUTLIER) cc_final: 0.8086 (p0) REVERT: 52 57 LYS cc_start: 0.1900 (mttp) cc_final: 0.1075 (mmpt) REVERT: 12 99 MET cc_start: 0.3137 (ppp) cc_final: 0.2719 (ptm) REVERT: 64 56 MET cc_start: 0.2124 (pmm) cc_final: 0.1858 (pmm) REVERT: 5g 68 ILE cc_start: 0.6698 (mt) cc_final: 0.6420 (pt) REVERT: K 793 ARG cc_start: 0.3329 (OUTLIER) cc_final: 0.2467 (ptt90) REVERT: K 816 ILE cc_start: 0.3436 (OUTLIER) cc_final: 0.3146 (mt) REVERT: K 903 ASP cc_start: 0.3813 (m-30) cc_final: 0.3569 (m-30) REVERT: 4b 27 PHE cc_start: 0.3492 (m-10) cc_final: 0.2906 (m-80) REVERT: 4A 423 GLN cc_start: 0.4766 (OUTLIER) cc_final: 0.4447 (pp30) REVERT: 65 30 MET cc_start: 0.3648 (mpp) cc_final: 0.0304 (ptm) REVERT: 5B 1010 SER cc_start: 0.9139 (p) cc_final: 0.8741 (t) REVERT: 5B 1878 LYS cc_start: 0.5450 (mmtt) cc_final: 0.4555 (mmtp) REVERT: 5B 1988 MET cc_start: 0.1889 (mtt) cc_final: 0.1191 (mtt) REVERT: B1 950 GLN cc_start: 0.1225 (mm110) cc_final: 0.0271 (tt0) REVERT: B1 962 MET cc_start: 0.0288 (mtt) cc_final: -0.1451 (ptm) REVERT: B1 1231 MET cc_start: -0.0696 (mmm) cc_final: -0.2236 (ptp) outliers start: 519 outliers final: 312 residues processed: 1717 average time/residue: 1.1859 time to fit residues: 3617.5725 Evaluate side-chains 1485 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1146 time to evaluate : 11.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5O residue 173 ASP Chi-restraints excluded: chain 13 residue 55 VAL Chi-restraints excluded: chain 4B residue 228 ILE Chi-restraints excluded: chain 4B residue 234 ILE Chi-restraints excluded: chain 4B residue 257 LEU Chi-restraints excluded: chain 4B residue 396 THR Chi-restraints excluded: chain 4B residue 428 ASP Chi-restraints excluded: chain 4B residue 429 ASN Chi-restraints excluded: chain 4B residue 453 THR Chi-restraints excluded: chain 4B residue 466 LEU Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 4B residue 509 THR Chi-restraints excluded: chain 5e residue 48 ILE Chi-restraints excluded: chain 1K residue 50 ASP Chi-restraints excluded: chain 1K residue 188 ARG Chi-restraints excluded: chain 4C residue 119 SER Chi-restraints excluded: chain 4C residue 139 VAL Chi-restraints excluded: chain 4C residue 146 LEU Chi-restraints excluded: chain 4C residue 267 VAL Chi-restraints excluded: chain 4C residue 283 LEU Chi-restraints excluded: chain 4C residue 299 CYS Chi-restraints excluded: chain 4C residue 313 GLU Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 28 THR Chi-restraints excluded: chain 41 residue 54 GLN Chi-restraints excluded: chain 41 residue 57 THR Chi-restraints excluded: chain 41 residue 76 LEU Chi-restraints excluded: chain R residue 435 TYR Chi-restraints excluded: chain R residue 439 MET Chi-restraints excluded: chain R residue 447 VAL Chi-restraints excluded: chain R residue 449 SER Chi-restraints excluded: chain R residue 452 ILE Chi-restraints excluded: chain R residue 472 LYS Chi-restraints excluded: chain 1f residue 27 MET Chi-restraints excluded: chain 1f residue 65 ARG Chi-restraints excluded: chain 4e residue 31 ILE Chi-restraints excluded: chain 4e residue 54 MET Chi-restraints excluded: chain X residue 120 VAL Chi-restraints excluded: chain 22 residue 77 VAL Chi-restraints excluded: chain 22 residue 108 VAL Chi-restraints excluded: chain 62 residue 81 LEU Chi-restraints excluded: chain 53 residue 44 SER Chi-restraints excluded: chain 53 residue 73 LEU Chi-restraints excluded: chain A2 residue 70 LEU Chi-restraints excluded: chain B2 residue 475 VAL Chi-restraints excluded: chain B2 residue 599 THR Chi-restraints excluded: chain B2 residue 619 MET Chi-restraints excluded: chain 2f residue 72 ILE Chi-restraints excluded: chain 5C residue 122 LEU Chi-restraints excluded: chain 5C residue 299 ILE Chi-restraints excluded: chain 5C residue 308 CYS Chi-restraints excluded: chain 5C residue 334 ILE Chi-restraints excluded: chain 5C residue 373 ILE Chi-restraints excluded: chain 5C residue 388 VAL Chi-restraints excluded: chain 5C residue 397 ASP Chi-restraints excluded: chain 5C residue 406 GLU Chi-restraints excluded: chain 5C residue 500 THR Chi-restraints excluded: chain 5C residue 501 ILE Chi-restraints excluded: chain 5C residue 507 VAL Chi-restraints excluded: chain 5C residue 510 LEU Chi-restraints excluded: chain 5C residue 548 ASN Chi-restraints excluded: chain 5C residue 584 THR Chi-restraints excluded: chain 5C residue 587 VAL Chi-restraints excluded: chain 5C residue 663 CYS Chi-restraints excluded: chain 5C residue 707 ILE Chi-restraints excluded: chain 5C residue 727 LEU Chi-restraints excluded: chain 5C residue 735 PHE Chi-restraints excluded: chain 5C residue 781 ASP Chi-restraints excluded: chain 5C residue 783 LEU Chi-restraints excluded: chain 5C residue 884 GLU Chi-restraints excluded: chain 5C residue 944 SER Chi-restraints excluded: chain 5X residue 203 ARG Chi-restraints excluded: chain 5X residue 500 VAL Chi-restraints excluded: chain 5X residue 503 ILE Chi-restraints excluded: chain 5X residue 538 LEU Chi-restraints excluded: chain 5X residue 761 SER Chi-restraints excluded: chain 11 residue 50 ARG Chi-restraints excluded: chain 42 residue 42 VAL Chi-restraints excluded: chain 42 residue 112 ASN Chi-restraints excluded: chain 1b residue 7 SER Chi-restraints excluded: chain S residue 716 THR Chi-restraints excluded: chain 5f residue 22 LYS Chi-restraints excluded: chain 5f residue 36 VAL Chi-restraints excluded: chain 5f residue 67 ASN Chi-restraints excluded: chain 5J residue 88 LEU Chi-restraints excluded: chain 5J residue 149 LEU Chi-restraints excluded: chain 5J residue 239 ASP Chi-restraints excluded: chain 5J residue 256 SER Chi-restraints excluded: chain 5J residue 280 MET Chi-restraints excluded: chain 5J residue 281 ILE Chi-restraints excluded: chain 5J residue 319 GLU Chi-restraints excluded: chain 5J residue 322 THR Chi-restraints excluded: chain 5J residue 434 VAL Chi-restraints excluded: chain 5J residue 458 GLU Chi-restraints excluded: chain 5J residue 473 LEU Chi-restraints excluded: chain 5J residue 560 ARG Chi-restraints excluded: chain 5J residue 576 VAL Chi-restraints excluded: chain 5J residue 665 LEU Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 5J residue 747 LEU Chi-restraints excluded: chain 5J residue 749 LEU Chi-restraints excluded: chain 5J residue 784 VAL Chi-restraints excluded: chain 5J residue 837 CYS Chi-restraints excluded: chain 5J residue 845 LEU Chi-restraints excluded: chain 5J residue 915 VAL Chi-restraints excluded: chain 51 residue 3 LEU Chi-restraints excluded: chain 51 residue 6 PHE Chi-restraints excluded: chain 51 residue 15 VAL Chi-restraints excluded: chain 51 residue 19 LEU Chi-restraints excluded: chain 51 residue 57 THR Chi-restraints excluded: chain 4D residue 15 ASP Chi-restraints excluded: chain 4D residue 18 LEU Chi-restraints excluded: chain 4D residue 19 THR Chi-restraints excluded: chain 4D residue 43 THR Chi-restraints excluded: chain 4D residue 71 LEU Chi-restraints excluded: chain 4D residue 72 LEU Chi-restraints excluded: chain 4D residue 102 CYS Chi-restraints excluded: chain 4D residue 105 THR Chi-restraints excluded: chain 4D residue 119 ILE Chi-restraints excluded: chain 63 residue 33 MET Chi-restraints excluded: chain 63 residue 57 VAL Chi-restraints excluded: chain 4f residue 19 VAL Chi-restraints excluded: chain 4f residue 62 VAL Chi-restraints excluded: chain B3 residue 25 THR Chi-restraints excluded: chain B3 residue 52 THR Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 87 ILE Chi-restraints excluded: chain B3 residue 130 VAL Chi-restraints excluded: chain B3 residue 171 VAL Chi-restraints excluded: chain B3 residue 175 VAL Chi-restraints excluded: chain B3 residue 285 MET Chi-restraints excluded: chain B3 residue 349 VAL Chi-restraints excluded: chain B3 residue 363 HIS Chi-restraints excluded: chain B3 residue 506 LEU Chi-restraints excluded: chain B3 residue 517 VAL Chi-restraints excluded: chain B3 residue 610 VAL Chi-restraints excluded: chain B3 residue 630 MET Chi-restraints excluded: chain B3 residue 913 LEU Chi-restraints excluded: chain B3 residue 943 THR Chi-restraints excluded: chain B3 residue 948 VAL Chi-restraints excluded: chain B3 residue 1005 VAL Chi-restraints excluded: chain B3 residue 1033 VAL Chi-restraints excluded: chain B3 residue 1042 ASP Chi-restraints excluded: chain B3 residue 1101 VAL Chi-restraints excluded: chain B3 residue 1170 VAL Chi-restraints excluded: chain 1g residue 57 ILE Chi-restraints excluded: chain 23 residue 46 ILE Chi-restraints excluded: chain 23 residue 55 VAL Chi-restraints excluded: chain 23 residue 61 VAL Chi-restraints excluded: chain 23 residue 71 LEU Chi-restraints excluded: chain 23 residue 77 LEU Chi-restraints excluded: chain 5b residue 9 MET Chi-restraints excluded: chain 5b residue 43 CYS Chi-restraints excluded: chain 5b residue 45 CYS Chi-restraints excluded: chain 5b residue 78 VAL Chi-restraints excluded: chain 5b residue 81 THR Chi-restraints excluded: chain 43 residue 38 ASN Chi-restraints excluded: chain 1e residue 28 ARG Chi-restraints excluded: chain 1e residue 57 VAL Chi-restraints excluded: chain 5A residue 103 LEU Chi-restraints excluded: chain 5A residue 164 MET Chi-restraints excluded: chain 5A residue 188 LEU Chi-restraints excluded: chain 5A residue 191 ILE Chi-restraints excluded: chain 5A residue 223 SER Chi-restraints excluded: chain 5A residue 271 MET Chi-restraints excluded: chain 5A residue 322 ASN Chi-restraints excluded: chain 5A residue 323 LEU Chi-restraints excluded: chain 5A residue 327 VAL Chi-restraints excluded: chain 5A residue 334 THR Chi-restraints excluded: chain 5A residue 480 LYS Chi-restraints excluded: chain 5A residue 550 VAL Chi-restraints excluded: chain 5A residue 680 HIS Chi-restraints excluded: chain 5A residue 736 GLU Chi-restraints excluded: chain 5A residue 771 VAL Chi-restraints excluded: chain 5A residue 871 TYR Chi-restraints excluded: chain 5A residue 903 SER Chi-restraints excluded: chain 5A residue 1021 ASP Chi-restraints excluded: chain 5A residue 1023 ASN Chi-restraints excluded: chain 5A residue 1031 ILE Chi-restraints excluded: chain 5A residue 1089 CYS Chi-restraints excluded: chain 5A residue 1126 VAL Chi-restraints excluded: chain 5A residue 1189 MET Chi-restraints excluded: chain 5A residue 1213 VAL Chi-restraints excluded: chain 5A residue 1220 VAL Chi-restraints excluded: chain 5A residue 1315 VAL Chi-restraints excluded: chain 5A residue 1365 ILE Chi-restraints excluded: chain 5A residue 1367 ASN Chi-restraints excluded: chain 5A residue 1368 LEU Chi-restraints excluded: chain 5A residue 1376 GLU Chi-restraints excluded: chain 5A residue 1385 VAL Chi-restraints excluded: chain 5A residue 1388 GLU Chi-restraints excluded: chain 5A residue 1407 ASP Chi-restraints excluded: chain 5A residue 1438 VAL Chi-restraints excluded: chain 5A residue 1497 THR Chi-restraints excluded: chain 5A residue 1558 THR Chi-restraints excluded: chain 5A residue 1562 MET Chi-restraints excluded: chain 5A residue 1572 SER Chi-restraints excluded: chain 5A residue 1639 VAL Chi-restraints excluded: chain 5A residue 1735 LYS Chi-restraints excluded: chain 5A residue 1765 SER Chi-restraints excluded: chain 5A residue 1800 THR Chi-restraints excluded: chain 5A residue 1811 ASN Chi-restraints excluded: chain 5A residue 1819 LEU Chi-restraints excluded: chain 5A residue 1839 TRP Chi-restraints excluded: chain 5A residue 1907 LEU Chi-restraints excluded: chain 5A residue 2095 ASP Chi-restraints excluded: chain 5A residue 2150 GLN Chi-restraints excluded: chain 5A residue 2192 ASP Chi-restraints excluded: chain 5A residue 2202 ASP Chi-restraints excluded: chain 5A residue 2210 LYS Chi-restraints excluded: chain 5A residue 2265 ASP Chi-restraints excluded: chain 5A residue 2284 MET Chi-restraints excluded: chain 5A residue 2286 VAL Chi-restraints excluded: chain A3 residue 65 ASP Chi-restraints excluded: chain A3 residue 147 LEU Chi-restraints excluded: chain A3 residue 172 ASP Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 288 THR Chi-restraints excluded: chain U residue 128 LEU Chi-restraints excluded: chain U residue 169 THR Chi-restraints excluded: chain U residue 231 ILE Chi-restraints excluded: chain U residue 310 LYS Chi-restraints excluded: chain U residue 317 GLN Chi-restraints excluded: chain U residue 358 THR Chi-restraints excluded: chain U residue 437 ASN Chi-restraints excluded: chain U residue 459 THR Chi-restraints excluded: chain U residue 497 THR Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 2g residue 70 LEU Chi-restraints excluded: chain 5D residue 62 ASP Chi-restraints excluded: chain 5D residue 68 ASP Chi-restraints excluded: chain 5D residue 79 CYS Chi-restraints excluded: chain 5D residue 92 ILE Chi-restraints excluded: chain 5D residue 98 ASN Chi-restraints excluded: chain 52 residue 23 GLU Chi-restraints excluded: chain 52 residue 39 ASN Chi-restraints excluded: chain 52 residue 90 VAL Chi-restraints excluded: chain 52 residue 101 LEU Chi-restraints excluded: chain 12 residue 42 VAL Chi-restraints excluded: chain 12 residue 68 GLU Chi-restraints excluded: chain 12 residue 108 VAL Chi-restraints excluded: chain 2e residue 20 LEU Chi-restraints excluded: chain BP residue 59 VAL Chi-restraints excluded: chain BP residue 98 LEU Chi-restraints excluded: chain 5g residue 17 LEU Chi-restraints excluded: chain 5g residue 51 SER Chi-restraints excluded: chain 5g residue 55 ASN Chi-restraints excluded: chain 5g residue 73 LEU Chi-restraints excluded: chain K residue 698 PHE Chi-restraints excluded: chain K residue 701 VAL Chi-restraints excluded: chain K residue 777 VAL Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 816 ILE Chi-restraints excluded: chain K residue 825 GLU Chi-restraints excluded: chain K residue 902 MET Chi-restraints excluded: chain K residue 930 MET Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain K residue 1005 GLU Chi-restraints excluded: chain 4b residue 82 VAL Chi-restraints excluded: chain 4A residue 415 THR Chi-restraints excluded: chain 4A residue 423 GLN Chi-restraints excluded: chain 4A residue 580 ASN Chi-restraints excluded: chain 4A residue 597 LEU Chi-restraints excluded: chain 4A residue 632 LEU Chi-restraints excluded: chain 4g residue 50 THR Chi-restraints excluded: chain 4g residue 51 SER Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 2A residue 2 VAL Chi-restraints excluded: chain 2A residue 70 LEU Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 102 GLU Chi-restraints excluded: chain 2A residue 106 LEU Chi-restraints excluded: chain 2A residue 115 LEU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain 2A residue 139 VAL Chi-restraints excluded: chain 5B residue 80 ASP Chi-restraints excluded: chain 5B residue 88 THR Chi-restraints excluded: chain 5B residue 109 THR Chi-restraints excluded: chain 5B residue 131 ILE Chi-restraints excluded: chain 5B residue 180 THR Chi-restraints excluded: chain 5B residue 214 GLU Chi-restraints excluded: chain 5B residue 297 SER Chi-restraints excluded: chain 5B residue 302 CYS Chi-restraints excluded: chain 5B residue 495 THR Chi-restraints excluded: chain 5B residue 569 LEU Chi-restraints excluded: chain 5B residue 604 THR Chi-restraints excluded: chain 5B residue 609 VAL Chi-restraints excluded: chain 5B residue 614 LEU Chi-restraints excluded: chain 5B residue 623 ASP Chi-restraints excluded: chain 5B residue 646 VAL Chi-restraints excluded: chain 5B residue 679 SER Chi-restraints excluded: chain 5B residue 685 LEU Chi-restraints excluded: chain 5B residue 693 THR Chi-restraints excluded: chain 5B residue 698 ILE Chi-restraints excluded: chain 5B residue 746 ASP Chi-restraints excluded: chain 5B residue 778 LEU Chi-restraints excluded: chain 5B residue 826 VAL Chi-restraints excluded: chain 5B residue 894 VAL Chi-restraints excluded: chain 5B residue 915 ASP Chi-restraints excluded: chain 5B residue 1006 LYS Chi-restraints excluded: chain 5B residue 1029 VAL Chi-restraints excluded: chain 5B residue 1108 THR Chi-restraints excluded: chain 5B residue 1228 VAL Chi-restraints excluded: chain 5B residue 1309 VAL Chi-restraints excluded: chain 5B residue 1331 ILE Chi-restraints excluded: chain 5B residue 1380 THR Chi-restraints excluded: chain 5B residue 1428 THR Chi-restraints excluded: chain 5B residue 1479 SER Chi-restraints excluded: chain 5B residue 1584 ILE Chi-restraints excluded: chain 5B residue 1597 LEU Chi-restraints excluded: chain 5B residue 1598 ILE Chi-restraints excluded: chain 5B residue 1602 GLU Chi-restraints excluded: chain 5B residue 1678 ASP Chi-restraints excluded: chain 5B residue 1709 SER Chi-restraints excluded: chain 5B residue 1729 ASP Chi-restraints excluded: chain 5B residue 1737 ASN Chi-restraints excluded: chain 5B residue 1742 THR Chi-restraints excluded: chain 5B residue 1765 THR Chi-restraints excluded: chain 5B residue 1795 ASP Chi-restraints excluded: chain 5B residue 1801 CYS Chi-restraints excluded: chain 5B residue 1831 LEU Chi-restraints excluded: chain 5B residue 1837 ASN Chi-restraints excluded: chain 5B residue 1840 THR Chi-restraints excluded: chain 5B residue 1861 ARG Chi-restraints excluded: chain 5B residue 1920 ILE Chi-restraints excluded: chain 5B residue 1949 VAL Chi-restraints excluded: chain 5B residue 1979 VAL Chi-restraints excluded: chain 5B residue 2014 TYR Chi-restraints excluded: chain 5B residue 2037 VAL Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain 5B residue 2090 VAL Chi-restraints excluded: chain B1 residue 727 VAL Chi-restraints excluded: chain B1 residue 760 GLU Chi-restraints excluded: chain B1 residue 911 LEU Chi-restraints excluded: chain B1 residue 1000 ILE Chi-restraints excluded: chain B1 residue 1050 VAL Chi-restraints excluded: chain B1 residue 1092 ASP Chi-restraints excluded: chain B1 residue 1304 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 1277 optimal weight: 50.0000 chunk 870 optimal weight: 0.5980 chunk 22 optimal weight: 20.0000 chunk 1142 optimal weight: 0.8980 chunk 632 optimal weight: 50.0000 chunk 1309 optimal weight: 10.0000 chunk 1060 optimal weight: 0.7980 chunk 1 optimal weight: 50.0000 chunk 783 optimal weight: 8.9990 chunk 1376 optimal weight: 0.0980 chunk 387 optimal weight: 0.7980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 5O 234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 267 HIS ** 4B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5e 27 ASN ** 5e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1K 34 HIS ** 4C 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 471 GLN 1f 12 ASN 4e 26 GLN ** 22 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 306 ASN 5C 350 ASN 5C 402 HIS ** 42 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1b 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5J 364 GLN ** 5J 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 51 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2b 76 ASN ** 4f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 796 ASN ** 68 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1e 27 ASN ** 5A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1466 ASN ** 5A1552 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1816 GLN 5A1823 HIS 5A2316 ASN ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 377 ASN ** 5D 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5D 98 ASN ** 52 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 894 ASN K 974 HIS ** 4A 416 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 461 GLN ** 4A 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 184 GLN ** 5B 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 715 HIS ** 5B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 967 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1370 GLN 5B1388 GLN 5B1463 ASN ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5194 moved from start: 0.4203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.106 141410 Z= 0.169 Angle : 0.603 13.861 193759 Z= 0.308 Chirality : 0.042 0.269 21995 Planarity : 0.004 0.150 22793 Dihedral : 15.694 178.392 25880 Min Nonbonded Distance : 1.892 Molprobity Statistics. All-atom Clashscore : 14.56 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.30 % Favored : 95.64 % Rotamer: Outliers : 2.69 % Allowed : 18.33 % Favored : 78.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -0.79 (0.07), residues: 15350 helix: 0.45 (0.07), residues: 5835 sheet: -0.72 (0.10), residues: 2777 loop : -1.24 (0.07), residues: 6738 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.001 TRP4B 482 HIS 0.011 0.001 HIS5J 842 PHE 0.040 0.001 PHE S 559 TYR 0.030 0.001 TYR5A 140 ARG 0.007 0.000 ARG5A1341 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1675 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 1307 time to evaluate : 10.953 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B4 44 MET cc_start: 0.0670 (OUTLIER) cc_final: 0.0428 (mpp) REVERT: 13 39 MET cc_start: -0.1913 (mmm) cc_final: -0.2182 (mtt) REVERT: 13 43 MET cc_start: 0.0611 (mtm) cc_final: -0.1599 (tpp) REVERT: 13 76 MET cc_start: 0.1090 (ttt) cc_final: 0.0184 (mpp) REVERT: 4B 314 GLU cc_start: 0.5943 (OUTLIER) cc_final: 0.5067 (tm-30) REVERT: 4B 398 ARG cc_start: 0.4526 (ttm-80) cc_final: 0.3561 (ptt180) REVERT: 5e 41 MET cc_start: 0.5452 (mtm) cc_final: 0.4648 (mmt) REVERT: 5e 48 ILE cc_start: 0.2879 (mp) cc_final: 0.2591 (tp) REVERT: 1K 50 ASP cc_start: 0.2110 (OUTLIER) cc_final: 0.1358 (m-30) REVERT: 4C 111 HIS cc_start: 0.6835 (t70) cc_final: 0.6545 (t70) REVERT: 4C 150 LYS cc_start: 0.6950 (mptt) cc_final: 0.6646 (tptt) REVERT: 4C 156 GLN cc_start: 0.7533 (mt0) cc_final: 0.7153 (mt0) REVERT: 4C 286 ASP cc_start: 0.7246 (m-30) cc_final: 0.6898 (p0) REVERT: 41 54 GLN cc_start: 0.4448 (OUTLIER) cc_final: 0.3624 (tp-100) REVERT: R 435 TYR cc_start: 0.6584 (OUTLIER) cc_final: 0.6103 (t80) REVERT: R 439 MET cc_start: 0.6914 (OUTLIER) cc_final: 0.6344 (ttt) REVERT: R 456 LYS cc_start: 0.5886 (mttt) cc_final: 0.5307 (mmmt) REVERT: 4e 19 ASN cc_start: 0.5624 (m-40) cc_final: 0.5288 (t0) REVERT: 4e 41 MET cc_start: 0.4466 (tpt) cc_final: 0.3225 (mtm) REVERT: 66 41 MET cc_start: 0.1205 (mpp) cc_final: -0.0678 (mmt) REVERT: X 103 MET cc_start: 0.1817 (mmm) cc_final: 0.1141 (tmm) REVERT: 53 82 MET cc_start: 0.6254 (pmm) cc_final: 0.5986 (pmm) REVERT: A2 171 MET cc_start: 0.0485 (tpt) cc_final: -0.1888 (mtt) REVERT: B2 477 MET cc_start: 0.0497 (pmm) cc_final: -0.1067 (mmt) REVERT: B2 619 MET cc_start: 0.3646 (OUTLIER) cc_final: 0.1329 (ptt) REVERT: 5C 105 MET cc_start: 0.4819 (ptp) cc_final: 0.4459 (mtp) REVERT: 5C 405 LYS cc_start: 0.8561 (mttt) cc_final: 0.8351 (mptt) REVERT: 5C 407 GLU cc_start: 0.7272 (mm-30) cc_final: 0.6922 (mm-30) REVERT: 5C 449 ILE cc_start: 0.9173 (mm) cc_final: 0.8938 (mm) REVERT: 5C 623 GLU cc_start: 0.7344 (mt-10) cc_final: 0.6911 (mm-30) REVERT: 5C 638 ASP cc_start: 0.8612 (t70) cc_final: 0.8236 (t0) REVERT: 5C 735 PHE cc_start: 0.7687 (OUTLIER) cc_final: 0.7432 (m-10) REVERT: 5X 192 ARG cc_start: 0.7206 (tpp-160) cc_final: 0.6579 (mmm160) REVERT: 5X 248 HIS cc_start: 0.7744 (t-90) cc_final: 0.7169 (m170) REVERT: 5X 646 MET cc_start: 0.0648 (pmm) cc_final: 0.0099 (mtt) REVERT: 5X 741 MET cc_start: 0.0731 (tpt) cc_final: 0.0320 (tmm) REVERT: 11 8 MET cc_start: 0.0418 (mtm) cc_final: -0.0765 (mmm) REVERT: 11 36 MET cc_start: 0.1479 (mtp) cc_final: -0.0436 (tmm) REVERT: 11 50 ARG cc_start: 0.2888 (OUTLIER) cc_final: 0.2199 (mmm160) REVERT: B5 69 MET cc_start: 0.1599 (mtp) cc_final: 0.1383 (mtt) REVERT: S 630 GLU cc_start: 0.3326 (pt0) cc_final: 0.2595 (mm-30) REVERT: 5J 291 ILE cc_start: 0.8295 (mm) cc_final: 0.7980 (mt) REVERT: 5J 319 GLU cc_start: 0.6718 (OUTLIER) cc_final: 0.6438 (mt-10) REVERT: 5J 422 MET cc_start: 0.8073 (tpp) cc_final: 0.7777 (mmt) REVERT: 5J 793 LYS cc_start: 0.7146 (tmtt) cc_final: 0.6720 (mmtp) REVERT: 5J 800 MET cc_start: 0.7089 (tpp) cc_final: 0.6727 (tpt) REVERT: 4f 48 GLU cc_start: 0.5606 (mp0) cc_final: 0.5406 (mp0) REVERT: B3 87 ILE cc_start: 0.1916 (OUTLIER) cc_final: 0.1525 (pt) REVERT: B3 98 MET cc_start: 0.2413 (ttt) cc_final: 0.0496 (mtp) REVERT: B3 271 ILE cc_start: 0.2254 (mm) cc_final: 0.2039 (mm) REVERT: B3 298 MET cc_start: 0.1128 (ptp) cc_final: -0.0426 (tpt) REVERT: B3 321 MET cc_start: 0.1778 (mmm) cc_final: 0.1367 (mmm) REVERT: B3 583 MET cc_start: 0.0695 (ptm) cc_final: -0.1017 (mmm) REVERT: B3 590 MET cc_start: 0.0786 (ptp) cc_final: -0.0484 (mtt) REVERT: B3 630 MET cc_start: -0.2214 (ttp) cc_final: -0.2692 (ppp) REVERT: B3 645 MET cc_start: 0.2029 (tpp) cc_final: -0.0161 (mmm) REVERT: B3 1093 MET cc_start: 0.2686 (ppp) cc_final: -0.0292 (mtm) REVERT: 1g 69 MET cc_start: -0.0323 (mpp) cc_final: -0.0997 (tmm) REVERT: 5b 38 MET cc_start: 0.6728 (tpt) cc_final: 0.6395 (tpt) REVERT: 5b 67 LEU cc_start: 0.6970 (mt) cc_final: 0.6081 (mp) REVERT: 43 6 PRO cc_start: 0.5129 (Cg_endo) cc_final: 0.4915 (Cg_exo) REVERT: 43 38 ASN cc_start: 0.3333 (OUTLIER) cc_final: 0.2463 (p0) REVERT: 1e 14 MET cc_start: -0.0576 (OUTLIER) cc_final: -0.1392 (ptp) REVERT: 1e 41 MET cc_start: 0.2090 (ttm) cc_final: 0.1556 (mtp) REVERT: 5A 340 ILE cc_start: 0.9133 (mm) cc_final: 0.8909 (mm) REVERT: 5A 638 LEU cc_start: 0.9034 (mt) cc_final: 0.8830 (mp) REVERT: 5A 692 ASP cc_start: 0.7956 (m-30) cc_final: 0.7724 (m-30) REVERT: 5A 923 ASP cc_start: 0.8160 (t0) cc_final: 0.7833 (t0) REVERT: 5A 1341 ARG cc_start: 0.7603 (mtt-85) cc_final: 0.7351 (mmt90) REVERT: 5A 1777 ILE cc_start: 0.8444 (mp) cc_final: 0.8013 (mt) REVERT: 5A 1868 MET cc_start: 0.6820 (ttt) cc_final: 0.6512 (ttm) REVERT: 5A 1882 ILE cc_start: 0.5680 (OUTLIER) cc_final: 0.5400 (pt) REVERT: 5A 1894 GLN cc_start: 0.5668 (pm20) cc_final: 0.5434 (mp10) REVERT: 5A 2150 GLN cc_start: 0.8434 (OUTLIER) cc_final: 0.7750 (pm20) REVERT: 5A 2284 MET cc_start: 0.7648 (OUTLIER) cc_final: 0.7411 (mtm) REVERT: A3 106 MET cc_start: 0.1411 (mmt) cc_final: -0.1292 (pmm) REVERT: U 403 LYS cc_start: 0.8056 (ptpt) cc_final: 0.7772 (tmtt) REVERT: 5D 72 MET cc_start: 0.8786 (ptm) cc_final: 0.8291 (ttp) REVERT: 5D 114 ASP cc_start: 0.7576 (m-30) cc_final: 0.7289 (m-30) REVERT: 52 23 GLU cc_start: 0.6473 (OUTLIER) cc_final: 0.5805 (tp30) REVERT: 52 53 LEU cc_start: 0.6265 (mm) cc_final: 0.6015 (mp) REVERT: 52 57 LYS cc_start: 0.1129 (mttp) cc_final: 0.0551 (mmmt) REVERT: 12 11 MET cc_start: 0.1094 (mpp) cc_final: -0.1059 (mtp) REVERT: 12 99 MET cc_start: 0.3263 (ppp) cc_final: 0.2718 (ptm) REVERT: 64 15 MET cc_start: 0.0702 (tpt) cc_final: -0.1334 (mtm) REVERT: 64 56 MET cc_start: 0.1923 (pmm) cc_final: -0.2240 (tmm) REVERT: 5g 62 ILE cc_start: 0.7413 (pt) cc_final: 0.6914 (mt) REVERT: K 731 LYS cc_start: 0.2769 (tmmt) cc_final: 0.2139 (mttt) REVERT: K 793 ARG cc_start: 0.3374 (OUTLIER) cc_final: 0.2665 (ptt90) REVERT: K 825 GLU cc_start: 0.3539 (OUTLIER) cc_final: 0.1650 (mm-30) REVERT: K 1005 GLU cc_start: 0.3646 (OUTLIER) cc_final: 0.1259 (mt-10) REVERT: 4b 27 PHE cc_start: 0.3619 (m-10) cc_final: 0.2976 (m-80) REVERT: 4b 80 MET cc_start: 0.4078 (tpp) cc_final: 0.3348 (mpp) REVERT: 4A 548 VAL cc_start: 0.3224 (t) cc_final: 0.2937 (t) REVERT: 65 30 MET cc_start: 0.3406 (mpp) cc_final: 0.0373 (ptm) REVERT: 5B 52 MET cc_start: 0.8325 (OUTLIER) cc_final: 0.7699 (ttt) REVERT: 5B 992 TYR cc_start: 0.8025 (OUTLIER) cc_final: 0.7792 (t80) REVERT: 5B 1010 SER cc_start: 0.9142 (p) cc_final: 0.8696 (t) REVERT: 5B 1382 MET cc_start: 0.7164 (mmm) cc_final: 0.6869 (mmm) REVERT: 5B 1863 HIS cc_start: 0.7275 (OUTLIER) cc_final: 0.6938 (p-80) REVERT: 5B 1988 MET cc_start: 0.1553 (mtt) cc_final: 0.0805 (mtt) REVERT: 5B 1989 GLU cc_start: 0.5316 (tm-30) cc_final: 0.4822 (mm-30) REVERT: B1 558 ARG cc_start: 0.0201 (mmt180) cc_final: -0.0995 (mmt180) REVERT: B1 878 ASN cc_start: 0.0460 (m-40) cc_final: -0.0546 (t0) REVERT: B1 962 MET cc_start: 0.0024 (mtt) cc_final: -0.1470 (ptm) REVERT: B1 1133 MET cc_start: 0.1537 (ttp) cc_final: 0.1150 (ttm) REVERT: B1 1231 MET cc_start: -0.0994 (mmm) cc_final: -0.2315 (ptp) outliers start: 368 outliers final: 236 residues processed: 1586 average time/residue: 1.1413 time to fit residues: 3196.4986 Evaluate side-chains 1413 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1154 time to evaluate : 9.939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5O residue 77 ASN Chi-restraints excluded: chain 5O residue 94 ASN Chi-restraints excluded: chain 5O residue 114 GLU Chi-restraints excluded: chain B4 residue 44 MET Chi-restraints excluded: chain 4B residue 234 ILE Chi-restraints excluded: chain 4B residue 314 GLU Chi-restraints excluded: chain 4B residue 396 THR Chi-restraints excluded: chain 4B residue 428 ASP Chi-restraints excluded: chain 4B residue 429 ASN Chi-restraints excluded: chain 4B residue 453 THR Chi-restraints excluded: chain 4B residue 455 VAL Chi-restraints excluded: chain 4B residue 466 LEU Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 5e residue 57 VAL Chi-restraints excluded: chain 1K residue 50 ASP Chi-restraints excluded: chain 4C residue 119 SER Chi-restraints excluded: chain 4C residue 267 VAL Chi-restraints excluded: chain 4C residue 283 LEU Chi-restraints excluded: chain 4C residue 313 GLU Chi-restraints excluded: chain 4C residue 383 ILE Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 28 THR Chi-restraints excluded: chain 41 residue 54 GLN Chi-restraints excluded: chain 41 residue 76 LEU Chi-restraints excluded: chain R residue 435 TYR Chi-restraints excluded: chain R residue 439 MET Chi-restraints excluded: chain R residue 447 VAL Chi-restraints excluded: chain R residue 452 ILE Chi-restraints excluded: chain 1f residue 27 MET Chi-restraints excluded: chain 4e residue 31 ILE Chi-restraints excluded: chain X residue 120 VAL Chi-restraints excluded: chain 22 residue 77 VAL Chi-restraints excluded: chain 22 residue 108 VAL Chi-restraints excluded: chain 53 residue 73 LEU Chi-restraints excluded: chain A2 residue 70 LEU Chi-restraints excluded: chain B2 residue 599 THR Chi-restraints excluded: chain B2 residue 619 MET Chi-restraints excluded: chain 2f residue 72 ILE Chi-restraints excluded: chain 5C residue 194 LYS Chi-restraints excluded: chain 5C residue 299 ILE Chi-restraints excluded: chain 5C residue 334 ILE Chi-restraints excluded: chain 5C residue 359 LYS Chi-restraints excluded: chain 5C residue 388 VAL Chi-restraints excluded: chain 5C residue 397 ASP Chi-restraints excluded: chain 5C residue 402 HIS Chi-restraints excluded: chain 5C residue 406 GLU Chi-restraints excluded: chain 5C residue 416 LEU Chi-restraints excluded: chain 5C residue 507 VAL Chi-restraints excluded: chain 5C residue 587 VAL Chi-restraints excluded: chain 5C residue 634 GLU Chi-restraints excluded: chain 5C residue 663 CYS Chi-restraints excluded: chain 5C residue 707 ILE Chi-restraints excluded: chain 5C residue 735 PHE Chi-restraints excluded: chain 5C residue 783 LEU Chi-restraints excluded: chain 5C residue 801 LEU Chi-restraints excluded: chain 5C residue 856 HIS Chi-restraints excluded: chain 5C residue 944 SER Chi-restraints excluded: chain 5X residue 188 LEU Chi-restraints excluded: chain 5X residue 538 LEU Chi-restraints excluded: chain 5X residue 761 SER Chi-restraints excluded: chain 11 residue 50 ARG Chi-restraints excluded: chain 42 residue 42 VAL Chi-restraints excluded: chain 42 residue 77 VAL Chi-restraints excluded: chain S residue 552 VAL Chi-restraints excluded: chain S residue 716 THR Chi-restraints excluded: chain 5f residue 36 VAL Chi-restraints excluded: chain 5f residue 67 ASN Chi-restraints excluded: chain 5J residue 88 LEU Chi-restraints excluded: chain 5J residue 149 LEU Chi-restraints excluded: chain 5J residue 239 ASP Chi-restraints excluded: chain 5J residue 256 SER Chi-restraints excluded: chain 5J residue 267 VAL Chi-restraints excluded: chain 5J residue 281 ILE Chi-restraints excluded: chain 5J residue 319 GLU Chi-restraints excluded: chain 5J residue 576 VAL Chi-restraints excluded: chain 5J residue 619 TRP Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 5J residue 747 LEU Chi-restraints excluded: chain 5J residue 749 LEU Chi-restraints excluded: chain 5J residue 792 LEU Chi-restraints excluded: chain 5J residue 845 LEU Chi-restraints excluded: chain 51 residue 3 LEU Chi-restraints excluded: chain 51 residue 15 VAL Chi-restraints excluded: chain 4D residue 15 ASP Chi-restraints excluded: chain 4D residue 71 LEU Chi-restraints excluded: chain 4D residue 72 LEU Chi-restraints excluded: chain 4D residue 102 CYS Chi-restraints excluded: chain 4D residue 119 ILE Chi-restraints excluded: chain 63 residue 33 MET Chi-restraints excluded: chain 63 residue 57 VAL Chi-restraints excluded: chain 4f residue 19 VAL Chi-restraints excluded: chain 4f residue 62 VAL Chi-restraints excluded: chain B3 residue 51 HIS Chi-restraints excluded: chain B3 residue 52 THR Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 87 ILE Chi-restraints excluded: chain B3 residue 105 GLU Chi-restraints excluded: chain B3 residue 171 VAL Chi-restraints excluded: chain B3 residue 175 VAL Chi-restraints excluded: chain B3 residue 285 MET Chi-restraints excluded: chain B3 residue 314 THR Chi-restraints excluded: chain B3 residue 349 VAL Chi-restraints excluded: chain B3 residue 363 HIS Chi-restraints excluded: chain B3 residue 506 LEU Chi-restraints excluded: chain B3 residue 943 THR Chi-restraints excluded: chain B3 residue 948 VAL Chi-restraints excluded: chain B3 residue 1033 VAL Chi-restraints excluded: chain B3 residue 1042 ASP Chi-restraints excluded: chain B3 residue 1170 VAL Chi-restraints excluded: chain 23 residue 46 ILE Chi-restraints excluded: chain 23 residue 55 VAL Chi-restraints excluded: chain 23 residue 61 VAL Chi-restraints excluded: chain 23 residue 71 LEU Chi-restraints excluded: chain 23 residue 77 LEU Chi-restraints excluded: chain 5b residue 9 MET Chi-restraints excluded: chain 5b residue 10 LEU Chi-restraints excluded: chain 43 residue 38 ASN Chi-restraints excluded: chain 1e residue 14 MET Chi-restraints excluded: chain 1e residue 48 ILE Chi-restraints excluded: chain 1e residue 57 VAL Chi-restraints excluded: chain 5A residue 103 LEU Chi-restraints excluded: chain 5A residue 164 MET Chi-restraints excluded: chain 5A residue 188 LEU Chi-restraints excluded: chain 5A residue 323 LEU Chi-restraints excluded: chain 5A residue 327 VAL Chi-restraints excluded: chain 5A residue 334 THR Chi-restraints excluded: chain 5A residue 649 GLU Chi-restraints excluded: chain 5A residue 680 HIS Chi-restraints excluded: chain 5A residue 736 GLU Chi-restraints excluded: chain 5A residue 871 TYR Chi-restraints excluded: chain 5A residue 903 SER Chi-restraints excluded: chain 5A residue 978 GLU Chi-restraints excluded: chain 5A residue 1021 ASP Chi-restraints excluded: chain 5A residue 1126 VAL Chi-restraints excluded: chain 5A residue 1220 VAL Chi-restraints excluded: chain 5A residue 1315 VAL Chi-restraints excluded: chain 5A residue 1365 ILE Chi-restraints excluded: chain 5A residue 1367 ASN Chi-restraints excluded: chain 5A residue 1385 VAL Chi-restraints excluded: chain 5A residue 1388 GLU Chi-restraints excluded: chain 5A residue 1426 ASP Chi-restraints excluded: chain 5A residue 1438 VAL Chi-restraints excluded: chain 5A residue 1539 SER Chi-restraints excluded: chain 5A residue 1558 THR Chi-restraints excluded: chain 5A residue 1562 MET Chi-restraints excluded: chain 5A residue 1572 SER Chi-restraints excluded: chain 5A residue 1609 VAL Chi-restraints excluded: chain 5A residue 1639 VAL Chi-restraints excluded: chain 5A residue 1767 ASN Chi-restraints excluded: chain 5A residue 1776 ILE Chi-restraints excluded: chain 5A residue 1790 ILE Chi-restraints excluded: chain 5A residue 1800 THR Chi-restraints excluded: chain 5A residue 1809 ILE Chi-restraints excluded: chain 5A residue 1839 TRP Chi-restraints excluded: chain 5A residue 1852 LEU Chi-restraints excluded: chain 5A residue 1878 ASP Chi-restraints excluded: chain 5A residue 1882 ILE Chi-restraints excluded: chain 5A residue 2110 VAL Chi-restraints excluded: chain 5A residue 2150 GLN Chi-restraints excluded: chain 5A residue 2210 LYS Chi-restraints excluded: chain 5A residue 2265 ASP Chi-restraints excluded: chain 5A residue 2284 MET Chi-restraints excluded: chain A3 residue 190 LEU Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 288 THR Chi-restraints excluded: chain A3 residue 399 LEU Chi-restraints excluded: chain U residue 108 LEU Chi-restraints excluded: chain U residue 178 ASN Chi-restraints excluded: chain U residue 235 ASP Chi-restraints excluded: chain U residue 437 ASN Chi-restraints excluded: chain U residue 497 THR Chi-restraints excluded: chain U residue 519 VAL Chi-restraints excluded: chain U residue 520 LEU Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 2g residue 70 LEU Chi-restraints excluded: chain 5D residue 68 ASP Chi-restraints excluded: chain 52 residue 23 GLU Chi-restraints excluded: chain 52 residue 39 ASN Chi-restraints excluded: chain 52 residue 44 ILE Chi-restraints excluded: chain 52 residue 101 LEU Chi-restraints excluded: chain 12 residue 10 GLU Chi-restraints excluded: chain 12 residue 42 VAL Chi-restraints excluded: chain 12 residue 68 GLU Chi-restraints excluded: chain 12 residue 90 VAL Chi-restraints excluded: chain 2e residue 20 LEU Chi-restraints excluded: chain 2e residue 39 VAL Chi-restraints excluded: chain BP residue 98 LEU Chi-restraints excluded: chain 5g residue 17 LEU Chi-restraints excluded: chain 5g residue 55 ASN Chi-restraints excluded: chain 5g residue 73 LEU Chi-restraints excluded: chain K residue 698 PHE Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 777 VAL Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 825 GLU Chi-restraints excluded: chain K residue 930 MET Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain K residue 1005 GLU Chi-restraints excluded: chain 4b residue 38 MET Chi-restraints excluded: chain 4A residue 415 THR Chi-restraints excluded: chain 4A residue 576 HIS Chi-restraints excluded: chain 4A residue 580 ASN Chi-restraints excluded: chain 4A residue 597 LEU Chi-restraints excluded: chain 4A residue 630 CYS Chi-restraints excluded: chain 4A residue 632 LEU Chi-restraints excluded: chain 21 residue 46 THR Chi-restraints excluded: chain 21 residue 78 THR Chi-restraints excluded: chain 4g residue 43 ASP Chi-restraints excluded: chain 4g residue 51 SER Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 2A residue 2 VAL Chi-restraints excluded: chain 2A residue 70 LEU Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 102 GLU Chi-restraints excluded: chain 2A residue 106 LEU Chi-restraints excluded: chain 2A residue 115 LEU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain 2A residue 139 VAL Chi-restraints excluded: chain 5B residue 52 MET Chi-restraints excluded: chain 5B residue 80 ASP Chi-restraints excluded: chain 5B residue 297 SER Chi-restraints excluded: chain 5B residue 614 LEU Chi-restraints excluded: chain 5B residue 698 ILE Chi-restraints excluded: chain 5B residue 826 VAL Chi-restraints excluded: chain 5B residue 915 ASP Chi-restraints excluded: chain 5B residue 992 TYR Chi-restraints excluded: chain 5B residue 1006 LYS Chi-restraints excluded: chain 5B residue 1228 VAL Chi-restraints excluded: chain 5B residue 1251 LEU Chi-restraints excluded: chain 5B residue 1380 THR Chi-restraints excluded: chain 5B residue 1428 THR Chi-restraints excluded: chain 5B residue 1463 ASN Chi-restraints excluded: chain 5B residue 1546 VAL Chi-restraints excluded: chain 5B residue 1598 ILE Chi-restraints excluded: chain 5B residue 1602 GLU Chi-restraints excluded: chain 5B residue 1709 SER Chi-restraints excluded: chain 5B residue 1726 SER Chi-restraints excluded: chain 5B residue 1729 ASP Chi-restraints excluded: chain 5B residue 1737 ASN Chi-restraints excluded: chain 5B residue 1755 LEU Chi-restraints excluded: chain 5B residue 1765 THR Chi-restraints excluded: chain 5B residue 1801 CYS Chi-restraints excluded: chain 5B residue 1831 LEU Chi-restraints excluded: chain 5B residue 1837 ASN Chi-restraints excluded: chain 5B residue 1840 THR Chi-restraints excluded: chain 5B residue 1861 ARG Chi-restraints excluded: chain 5B residue 1863 HIS Chi-restraints excluded: chain 5B residue 1949 VAL Chi-restraints excluded: chain 5B residue 2014 TYR Chi-restraints excluded: chain 5B residue 2037 VAL Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain B1 residue 480 VAL Chi-restraints excluded: chain B1 residue 695 VAL Chi-restraints excluded: chain B1 residue 727 VAL Chi-restraints excluded: chain B1 residue 760 GLU Chi-restraints excluded: chain B1 residue 1065 LEU Chi-restraints excluded: chain B1 residue 1092 ASP Chi-restraints excluded: chain B1 residue 1119 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 516 optimal weight: 3.9990 chunk 1381 optimal weight: 0.9980 chunk 303 optimal weight: 4.9990 chunk 900 optimal weight: 0.5980 chunk 378 optimal weight: 5.9990 chunk 1535 optimal weight: 8.9990 chunk 1274 optimal weight: 50.0000 chunk 710 optimal weight: 20.0000 chunk 127 optimal weight: 2.9990 chunk 507 optimal weight: 0.9990 chunk 806 optimal weight: 2.9990 overall best weight: 1.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 5O 234 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4B 267 HIS ** 4B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4C 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 62 71 GLN 53 16 HIS ** A2 149 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 402 HIS 42 48 ASN ** 42 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1b 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5J 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5J 887 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4f 68 ASN ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 796 ASN 1g 26 HIS ** 68 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 561 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A1345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1466 ASN 5A1527 ASN ** 5A1712 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 166 ASN ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 506 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5D 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 52 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 416 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 445 GLN ** 4A 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 967 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 999 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1737 ASN 5B1924 GLN ** 5B1947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B2058 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5224 moved from start: 0.4427 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.110 141410 Z= 0.210 Angle : 0.605 13.121 193759 Z= 0.307 Chirality : 0.042 0.266 21995 Planarity : 0.004 0.148 22793 Dihedral : 15.571 179.458 25875 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 14.82 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.61 % Favored : 95.33 % Rotamer: Outliers : 3.12 % Allowed : 18.43 % Favored : 78.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 0.14 % Twisted General : 0.03 % 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: -0.61 (0.07), residues: 15350 helix: 0.65 (0.07), residues: 5832 sheet: -0.62 (0.10), residues: 2758 loop : -1.18 (0.07), residues: 6760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP4B 482 HIS 0.013 0.001 HIS4A 600 PHE 0.032 0.001 PHE S 559 TYR 0.030 0.001 TYR5A 140 ARG 0.008 0.000 ARG K 755 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1669 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 428 poor density : 1241 time to evaluate : 11.071 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 5O 255 MET cc_start: 0.1689 (mtt) cc_final: 0.1408 (tpt) REVERT: B4 44 MET cc_start: 0.0865 (OUTLIER) cc_final: 0.0649 (mpp) REVERT: 13 39 MET cc_start: -0.1806 (mmm) cc_final: -0.2106 (mtt) REVERT: 13 43 MET cc_start: 0.0687 (mtm) cc_final: -0.1396 (tpt) REVERT: 13 76 MET cc_start: 0.1048 (ttt) cc_final: 0.0166 (mpp) REVERT: 4B 197 ARG cc_start: 0.3862 (mmt-90) cc_final: 0.3532 (mmp80) REVERT: 4B 211 MET cc_start: 0.3652 (ttt) cc_final: 0.3327 (mtt) REVERT: 4B 314 GLU cc_start: 0.5981 (OUTLIER) cc_final: 0.5173 (tm-30) REVERT: 4B 398 ARG cc_start: 0.4525 (ttm-80) cc_final: 0.3484 (ptt180) REVERT: 5e 41 MET cc_start: 0.5477 (mtm) cc_final: 0.4710 (mmt) REVERT: 1K 50 ASP cc_start: 0.2233 (OUTLIER) cc_final: 0.1537 (m-30) REVERT: 4C 111 HIS cc_start: 0.6852 (t70) cc_final: 0.6583 (t70) REVERT: 4C 150 LYS cc_start: 0.7020 (mptt) cc_final: 0.6718 (tptt) REVERT: 4C 286 ASP cc_start: 0.7285 (m-30) cc_final: 0.6919 (p0) REVERT: 41 8 MET cc_start: 0.5130 (mtt) cc_final: 0.3198 (tpt) REVERT: 41 54 GLN cc_start: 0.4370 (OUTLIER) cc_final: 0.3593 (tp-100) REVERT: R 439 MET cc_start: 0.6968 (OUTLIER) cc_final: 0.6451 (ttt) REVERT: R 456 LYS cc_start: 0.5683 (mttt) cc_final: 0.5135 (mmmt) REVERT: 4e 16 GLN cc_start: 0.2170 (mp10) cc_final: 0.0734 (tt0) REVERT: 4e 19 ASN cc_start: 0.5488 (m-40) cc_final: 0.4976 (t0) REVERT: 4e 78 MET cc_start: 0.4036 (tmm) cc_final: 0.3518 (tmm) REVERT: 66 41 MET cc_start: 0.1186 (mpp) cc_final: -0.0567 (mmt) REVERT: X 103 MET cc_start: 0.2056 (mmm) cc_final: 0.1089 (tmm) REVERT: 53 82 MET cc_start: 0.6227 (pmm) cc_final: 0.5911 (pmm) REVERT: A2 58 LEU cc_start: 0.3925 (OUTLIER) cc_final: 0.2052 (tp) REVERT: A2 171 MET cc_start: 0.0416 (tpt) cc_final: -0.1671 (mtt) REVERT: B2 477 MET cc_start: 0.0175 (pmm) cc_final: -0.1234 (mmt) REVERT: 5C 105 MET cc_start: 0.5020 (ptp) cc_final: 0.4248 (mtp) REVERT: 5C 405 LYS cc_start: 0.8595 (mttt) cc_final: 0.8294 (mptt) REVERT: 5C 449 ILE cc_start: 0.9175 (mm) cc_final: 0.8889 (mm) REVERT: 5C 623 GLU cc_start: 0.7350 (mt-10) cc_final: 0.6929 (mm-30) REVERT: 5C 638 ASP cc_start: 0.8631 (t70) cc_final: 0.8317 (t0) REVERT: 5C 798 GLN cc_start: 0.7443 (mm-40) cc_final: 0.7076 (mp10) REVERT: 5C 848 THR cc_start: 0.8557 (t) cc_final: 0.8250 (p) REVERT: 5X 192 ARG cc_start: 0.7085 (tpp-160) cc_final: 0.6480 (mmm160) REVERT: 5X 735 MET cc_start: -0.0139 (ptp) cc_final: -0.1785 (mmp) REVERT: 5X 741 MET cc_start: 0.0860 (tpt) cc_final: 0.0394 (tmm) REVERT: 11 8 MET cc_start: 0.0562 (mtm) cc_final: -0.0706 (mmm) REVERT: 11 36 MET cc_start: 0.1675 (mtp) cc_final: -0.0256 (tmm) REVERT: 11 50 ARG cc_start: 0.2908 (OUTLIER) cc_final: 0.2235 (mmm160) REVERT: 5J 133 MET cc_start: 0.7185 (mmp) cc_final: 0.6929 (mmp) REVERT: 5J 291 ILE cc_start: 0.8273 (mm) cc_final: 0.8050 (mt) REVERT: 5J 319 GLU cc_start: 0.6689 (OUTLIER) cc_final: 0.6478 (mt-10) REVERT: 5J 392 VAL cc_start: 0.8544 (OUTLIER) cc_final: 0.8337 (t) REVERT: 5J 418 ASP cc_start: 0.7249 (OUTLIER) cc_final: 0.6929 (t70) REVERT: 5J 422 MET cc_start: 0.8033 (tpp) cc_final: 0.7768 (mmt) REVERT: 5J 770 ARG cc_start: 0.5834 (mtm-85) cc_final: 0.5300 (mmm160) REVERT: 5J 793 LYS cc_start: 0.7287 (tmtt) cc_final: 0.6879 (mptt) REVERT: 5J 800 MET cc_start: 0.7052 (tpp) cc_final: 0.6662 (tpt) REVERT: B3 87 ILE cc_start: 0.1693 (OUTLIER) cc_final: 0.1223 (pt) REVERT: B3 98 MET cc_start: 0.2278 (ttt) cc_final: 0.0412 (mtp) REVERT: B3 298 MET cc_start: 0.1240 (ptp) cc_final: -0.0596 (tpt) REVERT: B3 321 MET cc_start: 0.1652 (mmm) cc_final: 0.1420 (mmm) REVERT: B3 583 MET cc_start: 0.0324 (ptm) cc_final: -0.1198 (mmm) REVERT: B3 590 MET cc_start: 0.0652 (ptp) cc_final: -0.0395 (mtt) REVERT: B3 630 MET cc_start: -0.2139 (ttp) cc_final: -0.2593 (ppp) REVERT: B3 645 MET cc_start: 0.2364 (tpp) cc_final: -0.0000 (mmm) REVERT: B3 706 MET cc_start: 0.2018 (mtm) cc_final: 0.1382 (tpt) REVERT: B3 913 LEU cc_start: 0.1737 (OUTLIER) cc_final: 0.1283 (tt) REVERT: B3 1093 MET cc_start: 0.2716 (ppp) cc_final: -0.0271 (mtm) REVERT: 1g 69 MET cc_start: -0.0513 (mpp) cc_final: -0.1049 (tmm) REVERT: 43 6 PRO cc_start: 0.5437 (Cg_endo) cc_final: 0.5182 (Cg_exo) REVERT: 1e 14 MET cc_start: -0.0966 (OUTLIER) cc_final: -0.1303 (ptp) REVERT: 1e 41 MET cc_start: 0.1836 (ttm) cc_final: 0.1522 (mtp) REVERT: 5A 191 ILE cc_start: 0.7744 (OUTLIER) cc_final: 0.7458 (mt) REVERT: 5A 271 MET cc_start: 0.8027 (OUTLIER) cc_final: 0.7470 (mtp) REVERT: 5A 340 ILE cc_start: 0.9135 (mm) cc_final: 0.8920 (mm) REVERT: 5A 638 LEU cc_start: 0.9072 (mt) cc_final: 0.8862 (mp) REVERT: 5A 923 ASP cc_start: 0.8159 (t0) cc_final: 0.7844 (t0) REVERT: 5A 1104 ASP cc_start: 0.7520 (t70) cc_final: 0.7255 (t0) REVERT: 5A 1635 TYR cc_start: 0.6372 (m-80) cc_final: 0.6159 (m-80) REVERT: 5A 1777 ILE cc_start: 0.8375 (mp) cc_final: 0.7902 (mt) REVERT: 5A 1868 MET cc_start: 0.6828 (ttt) cc_final: 0.6529 (ttm) REVERT: 5A 1882 ILE cc_start: 0.5626 (OUTLIER) cc_final: 0.5334 (pt) REVERT: 5A 1894 GLN cc_start: 0.5648 (OUTLIER) cc_final: 0.5268 (mp10) REVERT: 5A 1924 LEU cc_start: 0.6276 (OUTLIER) cc_final: 0.5908 (mt) REVERT: 5A 2150 GLN cc_start: 0.8499 (OUTLIER) cc_final: 0.8008 (pm20) REVERT: A3 106 MET cc_start: 0.1425 (mmt) cc_final: -0.1213 (pmm) REVERT: U 436 GLU cc_start: 0.7371 (mp0) cc_final: 0.7059 (mp0) REVERT: U 484 TYR cc_start: 0.8725 (m-10) cc_final: 0.8176 (m-10) REVERT: 5D 103 ASN cc_start: 0.8577 (OUTLIER) cc_final: 0.8121 (p0) REVERT: 5D 114 ASP cc_start: 0.7599 (m-30) cc_final: 0.7309 (m-30) REVERT: 52 23 GLU cc_start: 0.6346 (OUTLIER) cc_final: 0.5562 (tp30) REVERT: 52 24 PHE cc_start: 0.4376 (m-10) cc_final: 0.4092 (m-10) REVERT: 52 53 LEU cc_start: 0.6288 (mm) cc_final: 0.6042 (mp) REVERT: 52 57 LYS cc_start: 0.1152 (mttp) cc_final: 0.0435 (mmpt) REVERT: 12 11 MET cc_start: 0.1162 (mpp) cc_final: -0.0759 (mtp) REVERT: 12 99 MET cc_start: 0.3150 (ppp) cc_final: 0.2610 (ptm) REVERT: 64 15 MET cc_start: 0.0491 (tpt) cc_final: -0.1369 (mtm) REVERT: K 731 LYS cc_start: 0.2763 (tmmt) cc_final: 0.2182 (mttt) REVERT: K 793 ARG cc_start: 0.3386 (OUTLIER) cc_final: 0.3008 (ptt90) REVERT: K 1005 GLU cc_start: 0.3843 (OUTLIER) cc_final: 0.1523 (mp0) REVERT: 4b 27 PHE cc_start: 0.3680 (m-10) cc_final: 0.2976 (m-80) REVERT: 4A 661 PHE cc_start: 0.4509 (m-10) cc_final: 0.4014 (m-10) REVERT: 5B 47 LEU cc_start: 0.8692 (OUTLIER) cc_final: 0.8462 (mt) REVERT: 5B 52 MET cc_start: 0.8288 (OUTLIER) cc_final: 0.7668 (ttt) REVERT: 5B 572 ASP cc_start: 0.7504 (t70) cc_final: 0.7286 (t70) REVERT: 5B 875 GLU cc_start: 0.6424 (mm-30) cc_final: 0.5913 (mm-30) REVERT: 5B 878 TYR cc_start: 0.7039 (t80) cc_final: 0.6831 (t80) REVERT: 5B 992 TYR cc_start: 0.8099 (OUTLIER) cc_final: 0.7817 (t80) REVERT: 5B 1010 SER cc_start: 0.9116 (p) cc_final: 0.8715 (t) REVERT: 5B 1382 MET cc_start: 0.7274 (mmm) cc_final: 0.6956 (mmm) REVERT: 5B 1863 HIS cc_start: 0.7130 (OUTLIER) cc_final: 0.6826 (p-80) REVERT: 5B 1953 MET cc_start: 0.6293 (ptp) cc_final: 0.5961 (mtm) REVERT: 5B 1988 MET cc_start: 0.1991 (mtt) cc_final: 0.1369 (mtt) REVERT: 5B 2013 ARG cc_start: 0.3603 (tpt170) cc_final: 0.3294 (mpt180) REVERT: 5B 2093 ASP cc_start: 0.3466 (OUTLIER) cc_final: 0.2772 (t0) REVERT: B1 558 ARG cc_start: 0.0020 (mmt180) cc_final: -0.1153 (mmt180) REVERT: B1 609 MET cc_start: -0.0147 (mtp) cc_final: -0.0498 (mtp) REVERT: B1 675 MET cc_start: 0.2916 (mmm) cc_final: 0.2248 (mtm) REVERT: B1 878 ASN cc_start: 0.0757 (m-40) cc_final: -0.0346 (t0) REVERT: B1 962 MET cc_start: 0.0006 (mtt) cc_final: -0.1484 (ptp) REVERT: B1 1133 MET cc_start: 0.1747 (ttp) cc_final: 0.1358 (ttm) REVERT: B1 1231 MET cc_start: -0.0998 (mmm) cc_final: -0.2289 (ptp) outliers start: 428 outliers final: 296 residues processed: 1559 average time/residue: 1.1332 time to fit residues: 3133.5216 Evaluate side-chains 1469 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1145 time to evaluate : 10.875 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5O residue 77 ASN Chi-restraints excluded: chain 5O residue 94 ASN Chi-restraints excluded: chain 5O residue 219 VAL Chi-restraints excluded: chain B4 residue 44 MET Chi-restraints excluded: chain 4B residue 228 ILE Chi-restraints excluded: chain 4B residue 234 ILE Chi-restraints excluded: chain 4B residue 314 GLU Chi-restraints excluded: chain 4B residue 396 THR Chi-restraints excluded: chain 4B residue 428 ASP Chi-restraints excluded: chain 4B residue 429 ASN Chi-restraints excluded: chain 4B residue 453 THR Chi-restraints excluded: chain 4B residue 455 VAL Chi-restraints excluded: chain 4B residue 466 LEU Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 5e residue 48 ILE Chi-restraints excluded: chain 1K residue 50 ASP Chi-restraints excluded: chain 1K residue 124 GLU Chi-restraints excluded: chain 4C residue 119 SER Chi-restraints excluded: chain 4C residue 146 LEU Chi-restraints excluded: chain 4C residue 267 VAL Chi-restraints excluded: chain 4C residue 283 LEU Chi-restraints excluded: chain 4C residue 313 GLU Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 23 THR Chi-restraints excluded: chain 41 residue 40 LEU Chi-restraints excluded: chain 41 residue 54 GLN Chi-restraints excluded: chain 41 residue 74 LEU Chi-restraints excluded: chain 41 residue 76 LEU Chi-restraints excluded: chain R residue 380 ASP Chi-restraints excluded: chain R residue 435 TYR Chi-restraints excluded: chain R residue 439 MET Chi-restraints excluded: chain R residue 447 VAL Chi-restraints excluded: chain R residue 452 ILE Chi-restraints excluded: chain 1f residue 27 MET Chi-restraints excluded: chain 1f residue 65 ARG Chi-restraints excluded: chain 4e residue 31 ILE Chi-restraints excluded: chain X residue 120 VAL Chi-restraints excluded: chain 22 residue 77 VAL Chi-restraints excluded: chain 22 residue 108 VAL Chi-restraints excluded: chain 67 residue 68 THR Chi-restraints excluded: chain 62 residue 72 LEU Chi-restraints excluded: chain 62 residue 81 LEU Chi-restraints excluded: chain 53 residue 44 SER Chi-restraints excluded: chain 53 residue 73 LEU Chi-restraints excluded: chain A2 residue 58 LEU Chi-restraints excluded: chain A2 residue 70 LEU Chi-restraints excluded: chain B2 residue 599 THR Chi-restraints excluded: chain B2 residue 619 MET Chi-restraints excluded: chain 2f residue 72 ILE Chi-restraints excluded: chain 5C residue 299 ILE Chi-restraints excluded: chain 5C residue 334 ILE Chi-restraints excluded: chain 5C residue 359 LYS Chi-restraints excluded: chain 5C residue 388 VAL Chi-restraints excluded: chain 5C residue 397 ASP Chi-restraints excluded: chain 5C residue 406 GLU Chi-restraints excluded: chain 5C residue 501 ILE Chi-restraints excluded: chain 5C residue 507 VAL Chi-restraints excluded: chain 5C residue 584 THR Chi-restraints excluded: chain 5C residue 587 VAL Chi-restraints excluded: chain 5C residue 663 CYS Chi-restraints excluded: chain 5C residue 707 ILE Chi-restraints excluded: chain 5C residue 783 LEU Chi-restraints excluded: chain 5C residue 801 LEU Chi-restraints excluded: chain 5C residue 856 HIS Chi-restraints excluded: chain 5C residue 884 GLU Chi-restraints excluded: chain 5C residue 917 VAL Chi-restraints excluded: chain 5C residue 944 SER Chi-restraints excluded: chain 5X residue 188 LEU Chi-restraints excluded: chain 5X residue 282 THR Chi-restraints excluded: chain 5X residue 495 LEU Chi-restraints excluded: chain 5X residue 500 VAL Chi-restraints excluded: chain 5X residue 538 LEU Chi-restraints excluded: chain 5X residue 664 ASP Chi-restraints excluded: chain 5X residue 761 SER Chi-restraints excluded: chain 11 residue 50 ARG Chi-restraints excluded: chain 42 residue 42 VAL Chi-restraints excluded: chain 42 residue 77 VAL Chi-restraints excluded: chain 42 residue 97 SER Chi-restraints excluded: chain 42 residue 108 VAL Chi-restraints excluded: chain S residue 562 THR Chi-restraints excluded: chain S residue 716 THR Chi-restraints excluded: chain 5f residue 32 TYR Chi-restraints excluded: chain 5J residue 88 LEU Chi-restraints excluded: chain 5J residue 149 LEU Chi-restraints excluded: chain 5J residue 239 ASP Chi-restraints excluded: chain 5J residue 256 SER Chi-restraints excluded: chain 5J residue 267 VAL Chi-restraints excluded: chain 5J residue 280 MET Chi-restraints excluded: chain 5J residue 319 GLU Chi-restraints excluded: chain 5J residue 392 VAL Chi-restraints excluded: chain 5J residue 418 ASP Chi-restraints excluded: chain 5J residue 458 GLU Chi-restraints excluded: chain 5J residue 473 LEU Chi-restraints excluded: chain 5J residue 493 SER Chi-restraints excluded: chain 5J residue 576 VAL Chi-restraints excluded: chain 5J residue 619 TRP Chi-restraints excluded: chain 5J residue 651 LEU Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 5J residue 747 LEU Chi-restraints excluded: chain 5J residue 749 LEU Chi-restraints excluded: chain 5J residue 784 VAL Chi-restraints excluded: chain 5J residue 792 LEU Chi-restraints excluded: chain 5J residue 845 LEU Chi-restraints excluded: chain 51 residue 3 LEU Chi-restraints excluded: chain 51 residue 15 VAL Chi-restraints excluded: chain 51 residue 19 LEU Chi-restraints excluded: chain 4D residue 15 ASP Chi-restraints excluded: chain 4D residue 18 LEU Chi-restraints excluded: chain 4D residue 71 LEU Chi-restraints excluded: chain 4D residue 72 LEU Chi-restraints excluded: chain 4D residue 102 CYS Chi-restraints excluded: chain 4D residue 119 ILE Chi-restraints excluded: chain 63 residue 33 MET Chi-restraints excluded: chain 63 residue 57 VAL Chi-restraints excluded: chain 2b residue 66 VAL Chi-restraints excluded: chain 4f residue 19 VAL Chi-restraints excluded: chain 4f residue 62 VAL Chi-restraints excluded: chain B3 residue 51 HIS Chi-restraints excluded: chain B3 residue 52 THR Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 87 ILE Chi-restraints excluded: chain B3 residue 105 GLU Chi-restraints excluded: chain B3 residue 171 VAL Chi-restraints excluded: chain B3 residue 175 VAL Chi-restraints excluded: chain B3 residue 285 MET Chi-restraints excluded: chain B3 residue 314 THR Chi-restraints excluded: chain B3 residue 363 HIS Chi-restraints excluded: chain B3 residue 506 LEU Chi-restraints excluded: chain B3 residue 610 VAL Chi-restraints excluded: chain B3 residue 913 LEU Chi-restraints excluded: chain B3 residue 943 THR Chi-restraints excluded: chain B3 residue 948 VAL Chi-restraints excluded: chain B3 residue 1033 VAL Chi-restraints excluded: chain B3 residue 1042 ASP Chi-restraints excluded: chain B3 residue 1170 VAL Chi-restraints excluded: chain 23 residue 46 ILE Chi-restraints excluded: chain 23 residue 55 VAL Chi-restraints excluded: chain 23 residue 61 VAL Chi-restraints excluded: chain 23 residue 71 LEU Chi-restraints excluded: chain 23 residue 77 LEU Chi-restraints excluded: chain 5b residue 9 MET Chi-restraints excluded: chain 5b residue 10 LEU Chi-restraints excluded: chain 5b residue 43 CYS Chi-restraints excluded: chain 68 residue 57 LEU Chi-restraints excluded: chain 43 residue 38 ASN Chi-restraints excluded: chain 43 residue 43 MET Chi-restraints excluded: chain 1e residue 14 MET Chi-restraints excluded: chain 1e residue 48 ILE Chi-restraints excluded: chain 1e residue 57 VAL Chi-restraints excluded: chain 5A residue 103 LEU Chi-restraints excluded: chain 5A residue 164 MET Chi-restraints excluded: chain 5A residue 188 LEU Chi-restraints excluded: chain 5A residue 191 ILE Chi-restraints excluded: chain 5A residue 225 TYR Chi-restraints excluded: chain 5A residue 271 MET Chi-restraints excluded: chain 5A residue 323 LEU Chi-restraints excluded: chain 5A residue 327 VAL Chi-restraints excluded: chain 5A residue 330 THR Chi-restraints excluded: chain 5A residue 334 THR Chi-restraints excluded: chain 5A residue 550 VAL Chi-restraints excluded: chain 5A residue 551 LEU Chi-restraints excluded: chain 5A residue 649 GLU Chi-restraints excluded: chain 5A residue 680 HIS Chi-restraints excluded: chain 5A residue 736 GLU Chi-restraints excluded: chain 5A residue 779 LEU Chi-restraints excluded: chain 5A residue 871 TYR Chi-restraints excluded: chain 5A residue 903 SER Chi-restraints excluded: chain 5A residue 950 LEU Chi-restraints excluded: chain 5A residue 978 GLU Chi-restraints excluded: chain 5A residue 1021 ASP Chi-restraints excluded: chain 5A residue 1220 VAL Chi-restraints excluded: chain 5A residue 1315 VAL Chi-restraints excluded: chain 5A residue 1365 ILE Chi-restraints excluded: chain 5A residue 1367 ASN Chi-restraints excluded: chain 5A residue 1376 GLU Chi-restraints excluded: chain 5A residue 1385 VAL Chi-restraints excluded: chain 5A residue 1388 GLU Chi-restraints excluded: chain 5A residue 1426 ASP Chi-restraints excluded: chain 5A residue 1438 VAL Chi-restraints excluded: chain 5A residue 1497 THR Chi-restraints excluded: chain 5A residue 1539 SER Chi-restraints excluded: chain 5A residue 1562 MET Chi-restraints excluded: chain 5A residue 1572 SER Chi-restraints excluded: chain 5A residue 1639 VAL Chi-restraints excluded: chain 5A residue 1742 VAL Chi-restraints excluded: chain 5A residue 1767 ASN Chi-restraints excluded: chain 5A residue 1776 ILE Chi-restraints excluded: chain 5A residue 1779 PHE Chi-restraints excluded: chain 5A residue 1790 ILE Chi-restraints excluded: chain 5A residue 1800 THR Chi-restraints excluded: chain 5A residue 1809 ILE Chi-restraints excluded: chain 5A residue 1819 LEU Chi-restraints excluded: chain 5A residue 1839 TRP Chi-restraints excluded: chain 5A residue 1849 ILE Chi-restraints excluded: chain 5A residue 1852 LEU Chi-restraints excluded: chain 5A residue 1878 ASP Chi-restraints excluded: chain 5A residue 1882 ILE Chi-restraints excluded: chain 5A residue 1883 VAL Chi-restraints excluded: chain 5A residue 1894 GLN Chi-restraints excluded: chain 5A residue 1924 LEU Chi-restraints excluded: chain 5A residue 2150 GLN Chi-restraints excluded: chain 5A residue 2163 LEU Chi-restraints excluded: chain 5A residue 2192 ASP Chi-restraints excluded: chain 5A residue 2210 LYS Chi-restraints excluded: chain 5A residue 2265 ASP Chi-restraints excluded: chain 5A residue 2284 MET Chi-restraints excluded: chain 5A residue 2286 VAL Chi-restraints excluded: chain A3 residue 1 MET Chi-restraints excluded: chain A3 residue 147 LEU Chi-restraints excluded: chain A3 residue 190 LEU Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 288 THR Chi-restraints excluded: chain A3 residue 399 LEU Chi-restraints excluded: chain U residue 128 LEU Chi-restraints excluded: chain U residue 178 ASN Chi-restraints excluded: chain U residue 235 ASP Chi-restraints excluded: chain U residue 310 LYS Chi-restraints excluded: chain U residue 437 ASN Chi-restraints excluded: chain U residue 456 LYS Chi-restraints excluded: chain U residue 492 VAL Chi-restraints excluded: chain U residue 497 THR Chi-restraints excluded: chain U residue 519 VAL Chi-restraints excluded: chain U residue 520 LEU Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 2g residue 70 LEU Chi-restraints excluded: chain 5D residue 103 ASN Chi-restraints excluded: chain 52 residue 23 GLU Chi-restraints excluded: chain 52 residue 39 ASN Chi-restraints excluded: chain 52 residue 40 THR Chi-restraints excluded: chain 52 residue 44 ILE Chi-restraints excluded: chain 52 residue 101 LEU Chi-restraints excluded: chain 52 residue 109 VAL Chi-restraints excluded: chain 12 residue 42 VAL Chi-restraints excluded: chain 12 residue 68 GLU Chi-restraints excluded: chain 12 residue 90 VAL Chi-restraints excluded: chain 2e residue 20 LEU Chi-restraints excluded: chain 2e residue 39 VAL Chi-restraints excluded: chain BP residue 98 LEU Chi-restraints excluded: chain 5g residue 17 LEU Chi-restraints excluded: chain 5g residue 55 ASN Chi-restraints excluded: chain 5g residue 73 LEU Chi-restraints excluded: chain K residue 698 PHE Chi-restraints excluded: chain K residue 701 VAL Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 777 VAL Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 902 MET Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain K residue 1005 GLU Chi-restraints excluded: chain 4b residue 38 MET Chi-restraints excluded: chain 4A residue 415 THR Chi-restraints excluded: chain 4A residue 580 ASN Chi-restraints excluded: chain 4A residue 597 LEU Chi-restraints excluded: chain 21 residue 78 THR Chi-restraints excluded: chain 4g residue 51 SER Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 2A residue 2 VAL Chi-restraints excluded: chain 2A residue 70 LEU Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 102 GLU Chi-restraints excluded: chain 2A residue 106 LEU Chi-restraints excluded: chain 2A residue 115 LEU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain 2A residue 139 VAL Chi-restraints excluded: chain A1 residue 473 ARG Chi-restraints excluded: chain 65 residue 72 ILE Chi-restraints excluded: chain 5B residue 47 LEU Chi-restraints excluded: chain 5B residue 52 MET Chi-restraints excluded: chain 5B residue 80 ASP Chi-restraints excluded: chain 5B residue 94 ILE Chi-restraints excluded: chain 5B residue 216 VAL Chi-restraints excluded: chain 5B residue 297 SER Chi-restraints excluded: chain 5B residue 495 THR Chi-restraints excluded: chain 5B residue 609 VAL Chi-restraints excluded: chain 5B residue 614 LEU Chi-restraints excluded: chain 5B residue 623 ASP Chi-restraints excluded: chain 5B residue 645 ASP Chi-restraints excluded: chain 5B residue 698 ILE Chi-restraints excluded: chain 5B residue 708 VAL Chi-restraints excluded: chain 5B residue 826 VAL Chi-restraints excluded: chain 5B residue 894 VAL Chi-restraints excluded: chain 5B residue 915 ASP Chi-restraints excluded: chain 5B residue 992 TYR Chi-restraints excluded: chain 5B residue 1006 LYS Chi-restraints excluded: chain 5B residue 1228 VAL Chi-restraints excluded: chain 5B residue 1251 LEU Chi-restraints excluded: chain 5B residue 1376 CYS Chi-restraints excluded: chain 5B residue 1380 THR Chi-restraints excluded: chain 5B residue 1428 THR Chi-restraints excluded: chain 5B residue 1597 LEU Chi-restraints excluded: chain 5B residue 1598 ILE Chi-restraints excluded: chain 5B residue 1602 GLU Chi-restraints excluded: chain 5B residue 1644 VAL Chi-restraints excluded: chain 5B residue 1656 VAL Chi-restraints excluded: chain 5B residue 1709 SER Chi-restraints excluded: chain 5B residue 1726 SER Chi-restraints excluded: chain 5B residue 1729 ASP Chi-restraints excluded: chain 5B residue 1737 ASN Chi-restraints excluded: chain 5B residue 1742 THR Chi-restraints excluded: chain 5B residue 1755 LEU Chi-restraints excluded: chain 5B residue 1765 THR Chi-restraints excluded: chain 5B residue 1801 CYS Chi-restraints excluded: chain 5B residue 1837 ASN Chi-restraints excluded: chain 5B residue 1840 THR Chi-restraints excluded: chain 5B residue 1861 ARG Chi-restraints excluded: chain 5B residue 1863 HIS Chi-restraints excluded: chain 5B residue 1949 VAL Chi-restraints excluded: chain 5B residue 2014 TYR Chi-restraints excluded: chain 5B residue 2037 VAL Chi-restraints excluded: chain 5B residue 2058 GLN Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain 5B residue 2093 ASP Chi-restraints excluded: chain B1 residue 480 VAL Chi-restraints excluded: chain B1 residue 624 VAL Chi-restraints excluded: chain B1 residue 695 VAL Chi-restraints excluded: chain B1 residue 727 VAL Chi-restraints excluded: chain B1 residue 760 GLU Chi-restraints excluded: chain B1 residue 911 LEU Chi-restraints excluded: chain B1 residue 982 LEU Chi-restraints excluded: chain B1 residue 1000 ILE Chi-restraints excluded: chain B1 residue 1050 VAL Chi-restraints excluded: chain B1 residue 1092 ASP Chi-restraints excluded: chain B1 residue 1119 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 1480 optimal weight: 4.9990 chunk 173 optimal weight: 0.0870 chunk 874 optimal weight: 3.9990 chunk 1121 optimal weight: 6.9990 chunk 868 optimal weight: 0.8980 chunk 1292 optimal weight: 10.0000 chunk 857 optimal weight: 0.0770 chunk 1529 optimal weight: 0.0470 chunk 957 optimal weight: 0.9990 chunk 932 optimal weight: 0.9990 chunk 706 optimal weight: 0.8980 overall best weight: 0.4014 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 5O 234 HIS ** 5O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5O 287 ASN 13 79 ASN 4B 267 HIS ** 4B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5e 27 ASN ** 5e 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4C 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4C 156 GLN ** R 393 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 350 ASN 42 48 ASN ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1b 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 731 HIS 5f 46 ASN 5J 505 GLN ** 5J 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 796 ASN 1g 28 GLN ** 68 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 561 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 994 ASN 5A1424 GLN 5A1466 ASN ** 5A1552 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A1712 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 276 GLN ** 52 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 64 GLN ** 5B 421 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 967 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B2058 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5161 moved from start: 0.4614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.109 141410 Z= 0.155 Angle : 0.581 14.638 193759 Z= 0.294 Chirality : 0.041 0.370 21995 Planarity : 0.004 0.147 22793 Dihedral : 15.433 179.540 25870 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 14.10 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.09 % Favored : 95.85 % Rotamer: Outliers : 2.44 % Allowed : 19.25 % Favored : 78.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -0.42 (0.07), residues: 15350 helix: 0.86 (0.07), residues: 5843 sheet: -0.53 (0.10), residues: 2755 loop : -1.13 (0.08), residues: 6752 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.075 0.001 TRP4B 482 HIS 0.017 0.001 HIS4A 600 PHE 0.043 0.001 PHE4B 457 TYR 0.032 0.001 TYR5A 140 ARG 0.008 0.000 ARG K 752 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1640 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 1306 time to evaluate : 11.166 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 5O 113 MET cc_start: -0.0982 (mmt) cc_final: -0.1337 (mmt) REVERT: 5O 274 VAL cc_start: 0.1714 (OUTLIER) cc_final: 0.1340 (t) REVERT: B4 74 MET cc_start: 0.1202 (mpp) cc_final: 0.0035 (tmm) REVERT: 13 39 MET cc_start: -0.1813 (mmm) cc_final: -0.2047 (mtt) REVERT: 13 43 MET cc_start: 0.0628 (mtm) cc_final: -0.1508 (tpp) REVERT: 13 76 MET cc_start: 0.0897 (ttt) cc_final: 0.0068 (mpp) REVERT: 4B 179 LEU cc_start: 0.5691 (tp) cc_final: 0.4689 (pp) REVERT: 4B 197 ARG cc_start: 0.3837 (mmt-90) cc_final: 0.3526 (mmp80) REVERT: 4B 211 MET cc_start: 0.3464 (ttt) cc_final: 0.3188 (mtt) REVERT: 4B 314 GLU cc_start: 0.6252 (OUTLIER) cc_final: 0.5836 (tp30) REVERT: 4B 388 PHE cc_start: 0.3051 (m-80) cc_final: 0.2743 (m-80) REVERT: 4B 398 ARG cc_start: 0.4309 (ttm-80) cc_final: 0.3411 (ptt180) REVERT: 5e 41 MET cc_start: 0.5362 (mtm) cc_final: 0.4571 (mmt) REVERT: 5e 48 ILE cc_start: 0.2716 (mp) cc_final: 0.2346 (tp) REVERT: 1K 50 ASP cc_start: 0.2121 (OUTLIER) cc_final: 0.1592 (m-30) REVERT: 4C 111 HIS cc_start: 0.6860 (t70) cc_final: 0.6554 (t70) REVERT: 4C 185 GLU cc_start: 0.5955 (pp20) cc_final: 0.5257 (tp30) REVERT: 4C 268 LEU cc_start: 0.7786 (mm) cc_final: 0.7463 (mt) REVERT: 4C 286 ASP cc_start: 0.7122 (m-30) cc_final: 0.6768 (p0) REVERT: 41 8 MET cc_start: 0.5020 (mtt) cc_final: 0.3171 (tpt) REVERT: 41 36 MET cc_start: 0.3919 (ppp) cc_final: 0.3037 (ppp) REVERT: 41 54 GLN cc_start: 0.4174 (OUTLIER) cc_final: 0.3439 (tp-100) REVERT: R 439 MET cc_start: 0.6857 (OUTLIER) cc_final: 0.6322 (ttt) REVERT: R 456 LYS cc_start: 0.6027 (mttt) cc_final: 0.5442 (mmmt) REVERT: 1f 42 MET cc_start: 0.2660 (pmm) cc_final: 0.0539 (mmt) REVERT: 1f 65 ARG cc_start: 0.1741 (OUTLIER) cc_final: -0.0354 (mmt180) REVERT: 4e 16 GLN cc_start: 0.2284 (mp10) cc_final: 0.0799 (tt0) REVERT: 4e 19 ASN cc_start: 0.5469 (m-40) cc_final: 0.5033 (t0) REVERT: 4e 41 MET cc_start: 0.4474 (tpt) cc_final: 0.3120 (mtm) REVERT: 4e 78 MET cc_start: 0.3438 (tmm) cc_final: 0.3133 (tmm) REVERT: 66 41 MET cc_start: 0.1260 (mpp) cc_final: -0.0485 (mmt) REVERT: X 104 MET cc_start: 0.4504 (mtp) cc_final: 0.4298 (mtt) REVERT: X 112 PHE cc_start: 0.3778 (m-10) cc_final: 0.3334 (m-10) REVERT: 62 54 MET cc_start: 0.1985 (ttp) cc_final: 0.1739 (ttp) REVERT: 53 82 MET cc_start: 0.6154 (pmm) cc_final: 0.5792 (pmm) REVERT: A2 58 LEU cc_start: 0.4144 (OUTLIER) cc_final: 0.2213 (tp) REVERT: A2 171 MET cc_start: 0.0038 (tpt) cc_final: -0.1658 (mtt) REVERT: B2 477 MET cc_start: 0.0173 (pmm) cc_final: -0.1247 (mmt) REVERT: 5C 105 MET cc_start: 0.5062 (ptp) cc_final: 0.4284 (mtp) REVERT: 5C 405 LYS cc_start: 0.8588 (mttt) cc_final: 0.8381 (mptt) REVERT: 5C 623 GLU cc_start: 0.7309 (mt-10) cc_final: 0.6841 (mm-30) REVERT: 5C 638 ASP cc_start: 0.8591 (t70) cc_final: 0.8283 (t0) REVERT: 5C 786 ASN cc_start: 0.8147 (t0) cc_final: 0.7805 (t0) REVERT: 5C 798 GLN cc_start: 0.7379 (mm-40) cc_final: 0.6947 (mp10) REVERT: 5C 848 THR cc_start: 0.8391 (t) cc_final: 0.8133 (p) REVERT: 5X 735 MET cc_start: -0.0205 (ptp) cc_final: -0.1856 (mmp) REVERT: 11 8 MET cc_start: 0.0470 (mtm) cc_final: -0.0730 (mmm) REVERT: 11 36 MET cc_start: 0.1549 (mtp) cc_final: -0.0298 (tmm) REVERT: 11 50 ARG cc_start: 0.2884 (OUTLIER) cc_final: 0.2200 (mmm160) REVERT: 42 94 ARG cc_start: 0.5907 (ttt-90) cc_final: 0.5663 (tpt170) REVERT: B5 69 MET cc_start: 0.2153 (mtt) cc_final: 0.1864 (mtp) REVERT: S 630 GLU cc_start: 0.2469 (pt0) cc_final: 0.1899 (mm-30) REVERT: S 646 GLN cc_start: 0.7125 (tm-30) cc_final: 0.6795 (mm-40) REVERT: 5J 133 MET cc_start: 0.7248 (mmp) cc_final: 0.6942 (mmp) REVERT: 5J 291 ILE cc_start: 0.8186 (mm) cc_final: 0.7932 (mt) REVERT: 5J 392 VAL cc_start: 0.8547 (OUTLIER) cc_final: 0.8340 (t) REVERT: 5J 770 ARG cc_start: 0.5712 (mtm-85) cc_final: 0.5251 (mmm160) REVERT: 5J 773 ASN cc_start: 0.4681 (OUTLIER) cc_final: 0.4300 (t0) REVERT: 5J 793 LYS cc_start: 0.7192 (tmtt) cc_final: 0.6876 (mptt) REVERT: 5J 895 GLU cc_start: 0.6790 (tm-30) cc_final: 0.6412 (tm-30) REVERT: B3 87 ILE cc_start: 0.1680 (OUTLIER) cc_final: 0.1221 (pt) REVERT: B3 98 MET cc_start: 0.2274 (ttt) cc_final: 0.0394 (mtp) REVERT: B3 206 GLN cc_start: 0.0362 (pt0) cc_final: 0.0114 (mp10) REVERT: B3 298 MET cc_start: 0.1269 (ptp) cc_final: -0.0485 (tpt) REVERT: B3 321 MET cc_start: 0.1740 (mmm) cc_final: 0.1387 (mmm) REVERT: B3 583 MET cc_start: 0.0344 (ptm) cc_final: -0.1122 (mmm) REVERT: B3 590 MET cc_start: 0.0571 (ptp) cc_final: -0.0272 (mtt) REVERT: B3 630 MET cc_start: -0.1742 (ttp) cc_final: -0.2212 (ppp) REVERT: B3 645 MET cc_start: 0.1866 (tpp) cc_final: -0.0329 (mmm) REVERT: B3 706 MET cc_start: 0.1986 (mtm) cc_final: 0.1330 (tpt) REVERT: B3 823 MET cc_start: 0.0273 (mmp) cc_final: -0.0805 (mtm) REVERT: B3 1093 MET cc_start: 0.2514 (ppp) cc_final: -0.0331 (mtm) REVERT: 1g 69 MET cc_start: -0.0540 (mpp) cc_final: -0.1057 (tmm) REVERT: 5b 79 SER cc_start: 0.6212 (t) cc_final: 0.5995 (m) REVERT: 5b 80 MET cc_start: 0.5234 (tpp) cc_final: 0.4942 (tpp) REVERT: 43 6 PRO cc_start: 0.5504 (Cg_endo) cc_final: 0.5259 (Cg_exo) REVERT: 1e 28 ARG cc_start: 0.3051 (OUTLIER) cc_final: 0.2725 (mmp80) REVERT: 1e 41 MET cc_start: 0.1691 (ttm) cc_final: 0.1421 (mtp) REVERT: 5A 191 ILE cc_start: 0.7655 (OUTLIER) cc_final: 0.7377 (mt) REVERT: 5A 340 ILE cc_start: 0.9101 (mm) cc_final: 0.8880 (mm) REVERT: 5A 923 ASP cc_start: 0.8211 (t70) cc_final: 0.7884 (t0) REVERT: 5A 1635 TYR cc_start: 0.6317 (m-80) cc_final: 0.6036 (m-80) REVERT: 5A 1777 ILE cc_start: 0.8200 (mp) cc_final: 0.7818 (mt) REVERT: 5A 1868 MET cc_start: 0.6816 (ttt) cc_final: 0.6526 (ttm) REVERT: 5A 1922 ASP cc_start: 0.6996 (p0) cc_final: 0.6362 (t0) REVERT: 5A 2150 GLN cc_start: 0.8370 (OUTLIER) cc_final: 0.7729 (pm20) REVERT: 5A 2284 MET cc_start: 0.7678 (OUTLIER) cc_final: 0.7476 (mtm) REVERT: A3 106 MET cc_start: 0.1480 (mmt) cc_final: -0.1179 (pmm) REVERT: U 484 TYR cc_start: 0.8576 (m-10) cc_final: 0.8119 (m-10) REVERT: 5D 22 GLU cc_start: 0.6623 (mm-30) cc_final: 0.6405 (mm-30) REVERT: 5D 103 ASN cc_start: 0.8499 (OUTLIER) cc_final: 0.8005 (p0) REVERT: 5D 114 ASP cc_start: 0.7566 (m-30) cc_final: 0.7285 (m-30) REVERT: 5D 121 ARG cc_start: 0.7506 (mmt90) cc_final: 0.7040 (mmt90) REVERT: 52 23 GLU cc_start: 0.5984 (OUTLIER) cc_final: 0.5561 (tp30) REVERT: 52 57 LYS cc_start: 0.1195 (mttp) cc_final: 0.0330 (mmpt) REVERT: 12 11 MET cc_start: 0.1130 (mpp) cc_final: -0.0562 (mtp) REVERT: 12 99 MET cc_start: 0.3307 (ppp) cc_final: 0.2641 (ptm) REVERT: 64 15 MET cc_start: 0.0305 (tpt) cc_final: -0.1351 (mtm) REVERT: K 731 LYS cc_start: 0.2984 (tmmt) cc_final: 0.2307 (mttt) REVERT: K 793 ARG cc_start: 0.3356 (OUTLIER) cc_final: 0.2676 (ptt90) REVERT: K 903 ASP cc_start: 0.3665 (m-30) cc_final: 0.3389 (t0) REVERT: K 1005 GLU cc_start: 0.3804 (OUTLIER) cc_final: 0.1685 (mp0) REVERT: 4b 15 TYR cc_start: 0.4345 (m-80) cc_final: 0.3850 (m-10) REVERT: 4b 27 PHE cc_start: 0.3419 (m-10) cc_final: 0.2906 (m-80) REVERT: 4b 80 MET cc_start: 0.4075 (tpp) cc_final: 0.3273 (mpp) REVERT: 5B 47 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8416 (mt) REVERT: 5B 52 MET cc_start: 0.8069 (OUTLIER) cc_final: 0.7451 (ttt) REVERT: 5B 465 GLU cc_start: 0.6836 (mm-30) cc_final: 0.6635 (mm-30) REVERT: 5B 992 TYR cc_start: 0.8009 (OUTLIER) cc_final: 0.7724 (t80) REVERT: 5B 1382 MET cc_start: 0.7145 (mmm) cc_final: 0.6770 (mmm) REVERT: 5B 1863 HIS cc_start: 0.7278 (OUTLIER) cc_final: 0.7058 (p-80) REVERT: 5B 1989 GLU cc_start: 0.5142 (tm-30) cc_final: 0.4778 (mm-30) REVERT: 5B 2013 ARG cc_start: 0.3537 (tpt170) cc_final: 0.3211 (mpt180) REVERT: 5B 2093 ASP cc_start: 0.3286 (OUTLIER) cc_final: 0.2770 (t0) REVERT: B1 558 ARG cc_start: 0.0126 (mmt180) cc_final: -0.1037 (mmt180) REVERT: B1 784 MET cc_start: 0.1787 (mtm) cc_final: 0.1570 (mmm) REVERT: B1 878 ASN cc_start: 0.0625 (m-40) cc_final: -0.0446 (t0) REVERT: B1 962 MET cc_start: 0.0039 (mtt) cc_final: -0.1493 (ptm) REVERT: B1 1133 MET cc_start: 0.1393 (ttp) cc_final: 0.1032 (ttm) REVERT: B1 1231 MET cc_start: -0.0779 (mmm) cc_final: -0.1946 (ptp) REVERT: B1 1304 LEU cc_start: -0.1752 (mt) cc_final: -0.2039 (mt) outliers start: 334 outliers final: 215 residues processed: 1565 average time/residue: 1.1517 time to fit residues: 3198.5893 Evaluate side-chains 1405 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1166 time to evaluate : 10.891 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5O residue 77 ASN Chi-restraints excluded: chain 5O residue 94 ASN Chi-restraints excluded: chain 5O residue 274 VAL Chi-restraints excluded: chain 4B residue 234 ILE Chi-restraints excluded: chain 4B residue 314 GLU Chi-restraints excluded: chain 4B residue 396 THR Chi-restraints excluded: chain 4B residue 428 ASP Chi-restraints excluded: chain 4B residue 429 ASN Chi-restraints excluded: chain 4B residue 453 THR Chi-restraints excluded: chain 4B residue 466 LEU Chi-restraints excluded: chain 4B residue 470 TYR Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 4B residue 509 THR Chi-restraints excluded: chain 1K residue 50 ASP Chi-restraints excluded: chain 4C residue 146 LEU Chi-restraints excluded: chain 4C residue 251 LEU Chi-restraints excluded: chain 4C residue 267 VAL Chi-restraints excluded: chain 4C residue 283 LEU Chi-restraints excluded: chain 4C residue 313 GLU Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 40 LEU Chi-restraints excluded: chain 41 residue 54 GLN Chi-restraints excluded: chain 41 residue 74 LEU Chi-restraints excluded: chain 41 residue 76 LEU Chi-restraints excluded: chain R residue 392 VAL Chi-restraints excluded: chain R residue 439 MET Chi-restraints excluded: chain R residue 447 VAL Chi-restraints excluded: chain R residue 452 ILE Chi-restraints excluded: chain 1f residue 65 ARG Chi-restraints excluded: chain 22 residue 77 VAL Chi-restraints excluded: chain 22 residue 108 VAL Chi-restraints excluded: chain 67 residue 68 THR Chi-restraints excluded: chain 62 residue 81 LEU Chi-restraints excluded: chain 53 residue 46 ILE Chi-restraints excluded: chain 53 residue 73 LEU Chi-restraints excluded: chain A2 residue 58 LEU Chi-restraints excluded: chain A2 residue 70 LEU Chi-restraints excluded: chain B2 residue 599 THR Chi-restraints excluded: chain B2 residue 619 MET Chi-restraints excluded: chain 2f residue 72 ILE Chi-restraints excluded: chain 5C residue 111 VAL Chi-restraints excluded: chain 5C residue 194 LYS Chi-restraints excluded: chain 5C residue 299 ILE Chi-restraints excluded: chain 5C residue 334 ILE Chi-restraints excluded: chain 5C residue 388 VAL Chi-restraints excluded: chain 5C residue 488 VAL Chi-restraints excluded: chain 5C residue 587 VAL Chi-restraints excluded: chain 5C residue 707 ILE Chi-restraints excluded: chain 5C residue 783 LEU Chi-restraints excluded: chain 5C residue 801 LEU Chi-restraints excluded: chain 5C residue 856 HIS Chi-restraints excluded: chain 5C residue 917 VAL Chi-restraints excluded: chain 5X residue 188 LEU Chi-restraints excluded: chain 5X residue 282 THR Chi-restraints excluded: chain 5X residue 538 LEU Chi-restraints excluded: chain 5X residue 664 ASP Chi-restraints excluded: chain 5X residue 761 SER Chi-restraints excluded: chain 11 residue 50 ARG Chi-restraints excluded: chain 42 residue 77 VAL Chi-restraints excluded: chain S residue 552 VAL Chi-restraints excluded: chain S residue 716 THR Chi-restraints excluded: chain 5f residue 32 TYR Chi-restraints excluded: chain 5f residue 64 ILE Chi-restraints excluded: chain 5J residue 88 LEU Chi-restraints excluded: chain 5J residue 149 LEU Chi-restraints excluded: chain 5J residue 151 GLU Chi-restraints excluded: chain 5J residue 267 VAL Chi-restraints excluded: chain 5J residue 392 VAL Chi-restraints excluded: chain 5J residue 452 VAL Chi-restraints excluded: chain 5J residue 473 LEU Chi-restraints excluded: chain 5J residue 493 SER Chi-restraints excluded: chain 5J residue 499 VAL Chi-restraints excluded: chain 5J residue 576 VAL Chi-restraints excluded: chain 5J residue 619 TRP Chi-restraints excluded: chain 5J residue 651 LEU Chi-restraints excluded: chain 5J residue 703 ARG Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 5J residue 747 LEU Chi-restraints excluded: chain 5J residue 773 ASN Chi-restraints excluded: chain 5J residue 792 LEU Chi-restraints excluded: chain 51 residue 3 LEU Chi-restraints excluded: chain 51 residue 58 LEU Chi-restraints excluded: chain 4D residue 7 ASN Chi-restraints excluded: chain 4D residue 71 LEU Chi-restraints excluded: chain 4D residue 72 LEU Chi-restraints excluded: chain 4D residue 102 CYS Chi-restraints excluded: chain 4D residue 119 ILE Chi-restraints excluded: chain 63 residue 33 MET Chi-restraints excluded: chain 63 residue 57 VAL Chi-restraints excluded: chain 2b residue 66 VAL Chi-restraints excluded: chain 4f residue 19 VAL Chi-restraints excluded: chain B3 residue 52 THR Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 87 ILE Chi-restraints excluded: chain B3 residue 171 VAL Chi-restraints excluded: chain B3 residue 285 MET Chi-restraints excluded: chain B3 residue 314 THR Chi-restraints excluded: chain B3 residue 349 VAL Chi-restraints excluded: chain B3 residue 506 LEU Chi-restraints excluded: chain B3 residue 610 VAL Chi-restraints excluded: chain B3 residue 870 ASN Chi-restraints excluded: chain B3 residue 943 THR Chi-restraints excluded: chain B3 residue 948 VAL Chi-restraints excluded: chain B3 residue 1033 VAL Chi-restraints excluded: chain 23 residue 46 ILE Chi-restraints excluded: chain 23 residue 55 VAL Chi-restraints excluded: chain 23 residue 61 VAL Chi-restraints excluded: chain 23 residue 71 LEU Chi-restraints excluded: chain 23 residue 77 LEU Chi-restraints excluded: chain 5b residue 9 MET Chi-restraints excluded: chain 5b residue 10 LEU Chi-restraints excluded: chain 5b residue 43 CYS Chi-restraints excluded: chain 5b residue 78 VAL Chi-restraints excluded: chain 68 residue 57 LEU Chi-restraints excluded: chain 43 residue 38 ASN Chi-restraints excluded: chain 1e residue 28 ARG Chi-restraints excluded: chain 1e residue 57 VAL Chi-restraints excluded: chain 5A residue 103 LEU Chi-restraints excluded: chain 5A residue 188 LEU Chi-restraints excluded: chain 5A residue 191 ILE Chi-restraints excluded: chain 5A residue 225 TYR Chi-restraints excluded: chain 5A residue 323 LEU Chi-restraints excluded: chain 5A residue 327 VAL Chi-restraints excluded: chain 5A residue 330 THR Chi-restraints excluded: chain 5A residue 550 VAL Chi-restraints excluded: chain 5A residue 680 HIS Chi-restraints excluded: chain 5A residue 871 TYR Chi-restraints excluded: chain 5A residue 903 SER Chi-restraints excluded: chain 5A residue 978 GLU Chi-restraints excluded: chain 5A residue 1203 SER Chi-restraints excluded: chain 5A residue 1220 VAL Chi-restraints excluded: chain 5A residue 1315 VAL Chi-restraints excluded: chain 5A residue 1365 ILE Chi-restraints excluded: chain 5A residue 1367 ASN Chi-restraints excluded: chain 5A residue 1539 SER Chi-restraints excluded: chain 5A residue 1639 VAL Chi-restraints excluded: chain 5A residue 1742 VAL Chi-restraints excluded: chain 5A residue 1767 ASN Chi-restraints excluded: chain 5A residue 1776 ILE Chi-restraints excluded: chain 5A residue 1779 PHE Chi-restraints excluded: chain 5A residue 1800 THR Chi-restraints excluded: chain 5A residue 1839 TRP Chi-restraints excluded: chain 5A residue 1849 ILE Chi-restraints excluded: chain 5A residue 1852 LEU Chi-restraints excluded: chain 5A residue 1883 VAL Chi-restraints excluded: chain 5A residue 2110 VAL Chi-restraints excluded: chain 5A residue 2150 GLN Chi-restraints excluded: chain 5A residue 2163 LEU Chi-restraints excluded: chain 5A residue 2210 LYS Chi-restraints excluded: chain 5A residue 2265 ASP Chi-restraints excluded: chain 5A residue 2284 MET Chi-restraints excluded: chain A3 residue 1 MET Chi-restraints excluded: chain A3 residue 147 LEU Chi-restraints excluded: chain A3 residue 190 LEU Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 288 THR Chi-restraints excluded: chain U residue 178 ASN Chi-restraints excluded: chain U residue 235 ASP Chi-restraints excluded: chain U residue 338 THR Chi-restraints excluded: chain U residue 519 VAL Chi-restraints excluded: chain U residue 520 LEU Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 2g residue 70 LEU Chi-restraints excluded: chain 5D residue 103 ASN Chi-restraints excluded: chain 52 residue 23 GLU Chi-restraints excluded: chain 52 residue 44 ILE Chi-restraints excluded: chain 52 residue 90 VAL Chi-restraints excluded: chain 52 residue 101 LEU Chi-restraints excluded: chain 12 residue 42 VAL Chi-restraints excluded: chain 12 residue 68 GLU Chi-restraints excluded: chain 2e residue 20 LEU Chi-restraints excluded: chain 2e residue 39 VAL Chi-restraints excluded: chain BP residue 98 LEU Chi-restraints excluded: chain 5g residue 55 ASN Chi-restraints excluded: chain 5g residue 61 VAL Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 753 LEU Chi-restraints excluded: chain K residue 777 VAL Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain K residue 1005 GLU Chi-restraints excluded: chain 4A residue 580 ASN Chi-restraints excluded: chain 4A residue 597 LEU Chi-restraints excluded: chain 21 residue 46 THR Chi-restraints excluded: chain 21 residue 78 THR Chi-restraints excluded: chain 4g residue 43 ASP Chi-restraints excluded: chain 4g residue 50 THR Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 2A residue 2 VAL Chi-restraints excluded: chain 2A residue 66 LEU Chi-restraints excluded: chain 2A residue 70 LEU Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 102 GLU Chi-restraints excluded: chain 2A residue 106 LEU Chi-restraints excluded: chain 2A residue 115 LEU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain 65 residue 72 ILE Chi-restraints excluded: chain 5B residue 47 LEU Chi-restraints excluded: chain 5B residue 52 MET Chi-restraints excluded: chain 5B residue 80 ASP Chi-restraints excluded: chain 5B residue 94 ILE Chi-restraints excluded: chain 5B residue 180 THR Chi-restraints excluded: chain 5B residue 297 SER Chi-restraints excluded: chain 5B residue 488 LEU Chi-restraints excluded: chain 5B residue 609 VAL Chi-restraints excluded: chain 5B residue 623 ASP Chi-restraints excluded: chain 5B residue 698 ILE Chi-restraints excluded: chain 5B residue 708 VAL Chi-restraints excluded: chain 5B residue 826 VAL Chi-restraints excluded: chain 5B residue 915 ASP Chi-restraints excluded: chain 5B residue 992 TYR Chi-restraints excluded: chain 5B residue 1228 VAL Chi-restraints excluded: chain 5B residue 1251 LEU Chi-restraints excluded: chain 5B residue 1309 VAL Chi-restraints excluded: chain 5B residue 1376 CYS Chi-restraints excluded: chain 5B residue 1380 THR Chi-restraints excluded: chain 5B residue 1428 THR Chi-restraints excluded: chain 5B residue 1598 ILE Chi-restraints excluded: chain 5B residue 1602 GLU Chi-restraints excluded: chain 5B residue 1709 SER Chi-restraints excluded: chain 5B residue 1726 SER Chi-restraints excluded: chain 5B residue 1742 THR Chi-restraints excluded: chain 5B residue 1801 CYS Chi-restraints excluded: chain 5B residue 1837 ASN Chi-restraints excluded: chain 5B residue 1863 HIS Chi-restraints excluded: chain 5B residue 1949 VAL Chi-restraints excluded: chain 5B residue 2014 TYR Chi-restraints excluded: chain 5B residue 2058 GLN Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain 5B residue 2093 ASP Chi-restraints excluded: chain B1 residue 480 VAL Chi-restraints excluded: chain B1 residue 624 VAL Chi-restraints excluded: chain B1 residue 695 VAL Chi-restraints excluded: chain B1 residue 727 VAL Chi-restraints excluded: chain B1 residue 982 LEU Chi-restraints excluded: chain B1 residue 1000 ILE Chi-restraints excluded: chain B1 residue 1065 LEU Chi-restraints excluded: chain B1 residue 1092 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 946 optimal weight: 1.9990 chunk 610 optimal weight: 50.0000 chunk 913 optimal weight: 0.8980 chunk 460 optimal weight: 6.9990 chunk 300 optimal weight: 1.9990 chunk 296 optimal weight: 9.9990 chunk 972 optimal weight: 2.9990 chunk 1042 optimal weight: 50.0000 chunk 756 optimal weight: 50.0000 chunk 142 optimal weight: 10.0000 chunk 1202 optimal weight: 0.9980 overall best weight: 1.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 4B 267 HIS ** 4B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4C 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4C 156 GLN R 393 ASN ** 2f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5X 420 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 42 48 ASN ** 42 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1b 11 GLN ** B5 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5J 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 68 35 ASN 5A 97 HIS ** 5A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 561 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1466 ASN ** 5A1728 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 506 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2g 55 ASN ** 52 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 184 GLN 5B 64 GLN ** 5B 421 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5B 526 ASN ** 5B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 967 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 999 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1463 ASN 5B1568 GLN ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B2016 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B2058 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5222 moved from start: 0.4817 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.110 141410 Z= 0.211 Angle : 0.597 13.432 193759 Z= 0.301 Chirality : 0.042 0.433 21995 Planarity : 0.004 0.145 22793 Dihedral : 15.365 179.025 25866 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 14.56 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.47 % Favored : 95.47 % Rotamer: Outliers : 2.45 % Allowed : 19.52 % Favored : 78.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % 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: -0.34 (0.07), residues: 15350 helix: 0.93 (0.07), residues: 5845 sheet: -0.48 (0.10), residues: 2786 loop : -1.10 (0.08), residues: 6719 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP5J 852 HIS 0.012 0.001 HIS4A 600 PHE 0.046 0.001 PHE5A1379 TYR 0.039 0.001 TYR5J 732 ARG 0.011 0.000 ARG4A 547 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1549 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1214 time to evaluate : 11.016 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 5O 113 MET cc_start: -0.0813 (mmt) cc_final: -0.1497 (mmt) REVERT: 5O 209 ILE cc_start: -0.2005 (OUTLIER) cc_final: -0.2484 (mp) REVERT: B4 74 MET cc_start: 0.1572 (mpp) cc_final: 0.0102 (tmm) REVERT: 13 39 MET cc_start: -0.1728 (mmm) cc_final: -0.2003 (mtt) REVERT: 4B 179 LEU cc_start: 0.5611 (tp) cc_final: 0.4639 (pp) REVERT: 4B 197 ARG cc_start: 0.3904 (mmt-90) cc_final: 0.3561 (mmp80) REVERT: 4B 211 MET cc_start: 0.3560 (ttt) cc_final: 0.3322 (mtt) REVERT: 4B 314 GLU cc_start: 0.6419 (OUTLIER) cc_final: 0.6049 (tp30) REVERT: 4B 388 PHE cc_start: 0.3020 (m-80) cc_final: 0.2691 (m-80) REVERT: 4B 398 ARG cc_start: 0.4447 (ttm-80) cc_final: 0.3436 (ptt180) REVERT: 4B 496 MET cc_start: 0.6977 (pmm) cc_final: 0.6694 (pmm) REVERT: 5e 41 MET cc_start: 0.5309 (mtm) cc_final: 0.4665 (mmt) REVERT: 5e 48 ILE cc_start: 0.2790 (mp) cc_final: 0.2243 (tp) REVERT: 1K 50 ASP cc_start: 0.2091 (OUTLIER) cc_final: 0.1729 (m-30) REVERT: 4C 111 HIS cc_start: 0.6816 (t70) cc_final: 0.6496 (t70) REVERT: 4C 185 GLU cc_start: 0.5996 (pp20) cc_final: 0.5244 (tp30) REVERT: 4C 268 LEU cc_start: 0.7825 (mm) cc_final: 0.7515 (mt) REVERT: 4C 286 ASP cc_start: 0.7145 (m-30) cc_final: 0.6741 (p0) REVERT: 41 8 MET cc_start: 0.5098 (mtt) cc_final: 0.3343 (tpt) REVERT: 41 36 MET cc_start: 0.4284 (ppp) cc_final: 0.4030 (ppp) REVERT: 41 54 GLN cc_start: 0.4164 (OUTLIER) cc_final: 0.3379 (tp-100) REVERT: R 439 MET cc_start: 0.6952 (OUTLIER) cc_final: 0.6489 (ttt) REVERT: R 456 LYS cc_start: 0.6105 (mttt) cc_final: 0.5477 (mmmt) REVERT: 1f 42 MET cc_start: 0.2738 (pmm) cc_final: 0.0523 (mmt) REVERT: 1f 65 ARG cc_start: 0.1954 (OUTLIER) cc_final: -0.0270 (mmt180) REVERT: 4e 16 GLN cc_start: 0.2277 (mp10) cc_final: 0.0786 (tt0) REVERT: 4e 19 ASN cc_start: 0.5466 (m-40) cc_final: 0.4928 (t0) REVERT: 4e 41 MET cc_start: 0.4530 (tpt) cc_final: 0.2983 (mtm) REVERT: 4e 78 MET cc_start: 0.3308 (tmm) cc_final: 0.3059 (tmm) REVERT: X 112 PHE cc_start: 0.3633 (m-10) cc_final: 0.3085 (m-10) REVERT: 62 54 MET cc_start: 0.2102 (ttp) cc_final: 0.1843 (ttp) REVERT: 53 82 MET cc_start: 0.6250 (pmm) cc_final: 0.5971 (pmm) REVERT: A2 58 LEU cc_start: 0.4309 (OUTLIER) cc_final: 0.2320 (tp) REVERT: A2 171 MET cc_start: 0.0030 (tpt) cc_final: -0.1608 (mtt) REVERT: B2 477 MET cc_start: 0.0120 (pmm) cc_final: -0.1195 (mmt) REVERT: 5C 105 MET cc_start: 0.5120 (ptp) cc_final: 0.4282 (mtp) REVERT: 5C 405 LYS cc_start: 0.8624 (mttt) cc_final: 0.8333 (mptt) REVERT: 5C 510 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8710 (mt) REVERT: 5C 623 GLU cc_start: 0.7286 (mt-10) cc_final: 0.6910 (mm-30) REVERT: 5C 638 ASP cc_start: 0.8624 (t70) cc_final: 0.8300 (t0) REVERT: 5C 798 GLN cc_start: 0.7468 (mm-40) cc_final: 0.6989 (mp10) REVERT: 5C 848 THR cc_start: 0.8450 (t) cc_final: 0.8177 (p) REVERT: 5X 735 MET cc_start: -0.0088 (ptp) cc_final: -0.1710 (mmp) REVERT: 11 8 MET cc_start: 0.0570 (mtm) cc_final: -0.0726 (mmm) REVERT: 11 36 MET cc_start: 0.1641 (mtp) cc_final: -0.0275 (tmm) REVERT: 11 50 ARG cc_start: 0.2719 (OUTLIER) cc_final: 0.2082 (mmm160) REVERT: B5 69 MET cc_start: 0.1967 (mtt) cc_final: 0.1601 (mtp) REVERT: S 646 GLN cc_start: 0.7146 (tm-30) cc_final: 0.6782 (mm-40) REVERT: S 715 GLU cc_start: 0.6579 (pm20) cc_final: 0.6358 (pm20) REVERT: 5J 291 ILE cc_start: 0.8170 (mm) cc_final: 0.7911 (mt) REVERT: 5J 392 VAL cc_start: 0.8464 (OUTLIER) cc_final: 0.8263 (t) REVERT: 5J 793 LYS cc_start: 0.7220 (tmtt) cc_final: 0.6733 (mmtp) REVERT: 5J 895 GLU cc_start: 0.6783 (tm-30) cc_final: 0.6410 (tm-30) REVERT: 51 8 MET cc_start: 0.3849 (ppp) cc_final: 0.3435 (ppp) REVERT: B3 98 MET cc_start: 0.2149 (ttt) cc_final: 0.0328 (mtp) REVERT: B3 298 MET cc_start: 0.1252 (ptp) cc_final: -0.0566 (tpt) REVERT: B3 321 MET cc_start: 0.1661 (mmm) cc_final: 0.1395 (mmm) REVERT: B3 583 MET cc_start: 0.0500 (ptm) cc_final: -0.1081 (mmm) REVERT: B3 590 MET cc_start: 0.0669 (ptp) cc_final: -0.0308 (mtt) REVERT: B3 630 MET cc_start: -0.1867 (ttp) cc_final: -0.2339 (ppp) REVERT: B3 645 MET cc_start: 0.1922 (tpp) cc_final: -0.0311 (mmm) REVERT: B3 706 MET cc_start: 0.2318 (mtm) cc_final: 0.1706 (tpt) REVERT: B3 1093 MET cc_start: 0.2645 (ppp) cc_final: -0.0160 (mtm) REVERT: B3 1099 GLU cc_start: 0.1932 (OUTLIER) cc_final: 0.1678 (mp0) REVERT: 1g 69 MET cc_start: -0.0482 (mpp) cc_final: -0.0889 (tmm) REVERT: 5b 79 SER cc_start: 0.6526 (t) cc_final: 0.6240 (m) REVERT: 43 40 ASN cc_start: 0.4570 (p0) cc_final: 0.3942 (p0) REVERT: 43 43 MET cc_start: 0.2626 (mmt) cc_final: 0.1359 (mmp) REVERT: 1e 28 ARG cc_start: 0.2809 (OUTLIER) cc_final: 0.2527 (mmp80) REVERT: 1e 41 MET cc_start: 0.1794 (ttm) cc_final: 0.1499 (mtp) REVERT: 5A 103 LEU cc_start: 0.8575 (OUTLIER) cc_final: 0.8353 (mm) REVERT: 5A 191 ILE cc_start: 0.7716 (OUTLIER) cc_final: 0.7439 (mt) REVERT: 5A 923 ASP cc_start: 0.8182 (t70) cc_final: 0.7843 (t0) REVERT: 5A 1048 MET cc_start: 0.8573 (mmt) cc_final: 0.7936 (mmt) REVERT: 5A 1104 ASP cc_start: 0.7465 (t70) cc_final: 0.7193 (t0) REVERT: 5A 1513 MET cc_start: 0.5332 (mmt) cc_final: 0.4998 (mmt) REVERT: 5A 1635 TYR cc_start: 0.6356 (m-80) cc_final: 0.5895 (m-80) REVERT: 5A 1894 GLN cc_start: 0.5840 (mp10) cc_final: 0.5623 (mp10) REVERT: 5A 1922 ASP cc_start: 0.7038 (p0) cc_final: 0.6388 (t0) REVERT: 5A 1924 LEU cc_start: 0.6372 (OUTLIER) cc_final: 0.6133 (mt) REVERT: 5A 2150 GLN cc_start: 0.8537 (OUTLIER) cc_final: 0.8044 (pm20) REVERT: 5A 2224 THR cc_start: 0.8975 (m) cc_final: 0.8714 (t) REVERT: A3 46 MET cc_start: 0.0025 (mtm) cc_final: -0.0361 (mtm) REVERT: A3 106 MET cc_start: 0.1542 (mmt) cc_final: -0.1131 (pmm) REVERT: 5D 72 MET cc_start: 0.8761 (ptm) cc_final: 0.8439 (ttp) REVERT: 5D 103 ASN cc_start: 0.8524 (OUTLIER) cc_final: 0.8003 (p0) REVERT: 5D 114 ASP cc_start: 0.7529 (m-30) cc_final: 0.7238 (m-30) REVERT: 5D 121 ARG cc_start: 0.7541 (mmt90) cc_final: 0.7143 (mmt90) REVERT: 52 23 GLU cc_start: 0.5769 (OUTLIER) cc_final: 0.5518 (tp30) REVERT: 52 44 ILE cc_start: 0.4923 (OUTLIER) cc_final: 0.4670 (tt) REVERT: 52 57 LYS cc_start: 0.1244 (mttp) cc_final: 0.0378 (mmpt) REVERT: 12 11 MET cc_start: 0.1327 (mpp) cc_final: -0.0464 (mtp) REVERT: 12 99 MET cc_start: 0.3126 (ppp) cc_final: 0.2445 (ptm) REVERT: 64 15 MET cc_start: 0.0404 (tpt) cc_final: -0.1229 (mtm) REVERT: 5g 68 ILE cc_start: 0.6614 (mt) cc_final: 0.6325 (pt) REVERT: 5g 71 GLU cc_start: 0.6602 (tm-30) cc_final: 0.6313 (tm-30) REVERT: K 731 LYS cc_start: 0.3056 (tmmt) cc_final: 0.2387 (mttm) REVERT: K 793 ARG cc_start: 0.3105 (OUTLIER) cc_final: 0.2325 (ptt90) REVERT: K 903 ASP cc_start: 0.3927 (m-30) cc_final: 0.3696 (t0) REVERT: 4b 27 PHE cc_start: 0.3617 (m-10) cc_final: 0.2890 (m-80) REVERT: 4A 469 MET cc_start: 0.2480 (ppp) cc_final: 0.2048 (ptm) REVERT: 4A 670 TRP cc_start: 0.5550 (OUTLIER) cc_final: 0.4966 (m-90) REVERT: 5B 47 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8463 (mt) REVERT: 5B 52 MET cc_start: 0.8178 (OUTLIER) cc_final: 0.7580 (ttt) REVERT: 5B 992 TYR cc_start: 0.8107 (OUTLIER) cc_final: 0.7765 (t80) REVERT: 5B 1382 MET cc_start: 0.7262 (mmm) cc_final: 0.6921 (mmm) REVERT: 5B 1863 HIS cc_start: 0.7043 (OUTLIER) cc_final: 0.6788 (p-80) REVERT: 5B 1989 GLU cc_start: 0.5178 (tm-30) cc_final: 0.4715 (mm-30) REVERT: 5B 2013 ARG cc_start: 0.3807 (tpt170) cc_final: 0.3144 (mpt180) REVERT: 5B 2093 ASP cc_start: 0.3415 (OUTLIER) cc_final: 0.2764 (t0) REVERT: B1 558 ARG cc_start: 0.0275 (mmt180) cc_final: -0.0781 (mmt180) REVERT: B1 784 MET cc_start: 0.1785 (mtm) cc_final: 0.1572 (mmm) REVERT: B1 878 ASN cc_start: 0.0545 (m-40) cc_final: -0.0596 (t0) REVERT: B1 962 MET cc_start: 0.0210 (mtt) cc_final: -0.1411 (ptm) REVERT: B1 1133 MET cc_start: 0.1680 (ttp) cc_final: 0.1333 (ttm) REVERT: B1 1231 MET cc_start: -0.0770 (mmm) cc_final: -0.2222 (mtp) outliers start: 335 outliers final: 251 residues processed: 1466 average time/residue: 1.2096 time to fit residues: 3168.9433 Evaluate side-chains 1433 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1156 time to evaluate : 10.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5O residue 77 ASN Chi-restraints excluded: chain 5O residue 94 ASN Chi-restraints excluded: chain 5O residue 209 ILE Chi-restraints excluded: chain 5O residue 219 VAL Chi-restraints excluded: chain 4B residue 228 ILE Chi-restraints excluded: chain 4B residue 234 ILE Chi-restraints excluded: chain 4B residue 314 GLU Chi-restraints excluded: chain 4B residue 396 THR Chi-restraints excluded: chain 4B residue 428 ASP Chi-restraints excluded: chain 4B residue 429 ASN Chi-restraints excluded: chain 4B residue 453 THR Chi-restraints excluded: chain 4B residue 466 LEU Chi-restraints excluded: chain 4B residue 470 TYR Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 4B residue 509 THR Chi-restraints excluded: chain 1K residue 50 ASP Chi-restraints excluded: chain 4C residue 146 LEU Chi-restraints excluded: chain 4C residue 251 LEU Chi-restraints excluded: chain 4C residue 267 VAL Chi-restraints excluded: chain 4C residue 283 LEU Chi-restraints excluded: chain 4C residue 313 GLU Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 29 ILE Chi-restraints excluded: chain 41 residue 35 SER Chi-restraints excluded: chain 41 residue 40 LEU Chi-restraints excluded: chain 41 residue 54 GLN Chi-restraints excluded: chain 41 residue 76 LEU Chi-restraints excluded: chain R residue 392 VAL Chi-restraints excluded: chain R residue 439 MET Chi-restraints excluded: chain R residue 447 VAL Chi-restraints excluded: chain R residue 452 ILE Chi-restraints excluded: chain 1f residue 65 ARG Chi-restraints excluded: chain 22 residue 77 VAL Chi-restraints excluded: chain 22 residue 108 VAL Chi-restraints excluded: chain 67 residue 68 THR Chi-restraints excluded: chain 62 residue 81 LEU Chi-restraints excluded: chain 53 residue 44 SER Chi-restraints excluded: chain 53 residue 46 ILE Chi-restraints excluded: chain 53 residue 73 LEU Chi-restraints excluded: chain A2 residue 58 LEU Chi-restraints excluded: chain A2 residue 70 LEU Chi-restraints excluded: chain B2 residue 599 THR Chi-restraints excluded: chain B2 residue 619 MET Chi-restraints excluded: chain 2f residue 72 ILE Chi-restraints excluded: chain 5C residue 111 VAL Chi-restraints excluded: chain 5C residue 299 ILE Chi-restraints excluded: chain 5C residue 334 ILE Chi-restraints excluded: chain 5C residue 347 ILE Chi-restraints excluded: chain 5C residue 388 VAL Chi-restraints excluded: chain 5C residue 501 ILE Chi-restraints excluded: chain 5C residue 507 VAL Chi-restraints excluded: chain 5C residue 510 LEU Chi-restraints excluded: chain 5C residue 587 VAL Chi-restraints excluded: chain 5C residue 592 VAL Chi-restraints excluded: chain 5C residue 634 GLU Chi-restraints excluded: chain 5C residue 663 CYS Chi-restraints excluded: chain 5C residue 707 ILE Chi-restraints excluded: chain 5C residue 783 LEU Chi-restraints excluded: chain 5C residue 801 LEU Chi-restraints excluded: chain 5C residue 856 HIS Chi-restraints excluded: chain 5C residue 884 GLU Chi-restraints excluded: chain 5C residue 917 VAL Chi-restraints excluded: chain 5C residue 944 SER Chi-restraints excluded: chain 5X residue 188 LEU Chi-restraints excluded: chain 5X residue 282 THR Chi-restraints excluded: chain 5X residue 664 ASP Chi-restraints excluded: chain 11 residue 50 ARG Chi-restraints excluded: chain 42 residue 42 VAL Chi-restraints excluded: chain 42 residue 77 VAL Chi-restraints excluded: chain 42 residue 97 SER Chi-restraints excluded: chain 42 residue 112 ASN Chi-restraints excluded: chain 1b residue 44 ASP Chi-restraints excluded: chain S residue 552 VAL Chi-restraints excluded: chain S residue 562 THR Chi-restraints excluded: chain S residue 716 THR Chi-restraints excluded: chain 5f residue 32 TYR Chi-restraints excluded: chain 5J residue 88 LEU Chi-restraints excluded: chain 5J residue 149 LEU Chi-restraints excluded: chain 5J residue 256 SER Chi-restraints excluded: chain 5J residue 267 VAL Chi-restraints excluded: chain 5J residue 332 ILE Chi-restraints excluded: chain 5J residue 392 VAL Chi-restraints excluded: chain 5J residue 452 VAL Chi-restraints excluded: chain 5J residue 473 LEU Chi-restraints excluded: chain 5J residue 499 VAL Chi-restraints excluded: chain 5J residue 576 VAL Chi-restraints excluded: chain 5J residue 619 TRP Chi-restraints excluded: chain 5J residue 651 LEU Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 5J residue 747 LEU Chi-restraints excluded: chain 5J residue 784 VAL Chi-restraints excluded: chain 5J residue 792 LEU Chi-restraints excluded: chain 5J residue 845 LEU Chi-restraints excluded: chain 51 residue 3 LEU Chi-restraints excluded: chain 51 residue 32 VAL Chi-restraints excluded: chain 51 residue 58 LEU Chi-restraints excluded: chain 4D residue 7 ASN Chi-restraints excluded: chain 4D residue 15 ASP Chi-restraints excluded: chain 4D residue 71 LEU Chi-restraints excluded: chain 4D residue 72 LEU Chi-restraints excluded: chain 4D residue 102 CYS Chi-restraints excluded: chain 4D residue 119 ILE Chi-restraints excluded: chain 63 residue 33 MET Chi-restraints excluded: chain 63 residue 57 VAL Chi-restraints excluded: chain 2b residue 66 VAL Chi-restraints excluded: chain 4f residue 19 VAL Chi-restraints excluded: chain B3 residue 52 THR Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 87 ILE Chi-restraints excluded: chain B3 residue 105 GLU Chi-restraints excluded: chain B3 residue 130 VAL Chi-restraints excluded: chain B3 residue 171 VAL Chi-restraints excluded: chain B3 residue 314 THR Chi-restraints excluded: chain B3 residue 363 HIS Chi-restraints excluded: chain B3 residue 506 LEU Chi-restraints excluded: chain B3 residue 610 VAL Chi-restraints excluded: chain B3 residue 870 ASN Chi-restraints excluded: chain B3 residue 943 THR Chi-restraints excluded: chain B3 residue 948 VAL Chi-restraints excluded: chain B3 residue 1033 VAL Chi-restraints excluded: chain B3 residue 1099 GLU Chi-restraints excluded: chain 23 residue 46 ILE Chi-restraints excluded: chain 23 residue 55 VAL Chi-restraints excluded: chain 23 residue 61 VAL Chi-restraints excluded: chain 23 residue 71 LEU Chi-restraints excluded: chain 23 residue 77 LEU Chi-restraints excluded: chain 5b residue 9 MET Chi-restraints excluded: chain 5b residue 10 LEU Chi-restraints excluded: chain 5b residue 43 CYS Chi-restraints excluded: chain 68 residue 57 LEU Chi-restraints excluded: chain 43 residue 38 ASN Chi-restraints excluded: chain 1e residue 28 ARG Chi-restraints excluded: chain 1e residue 57 VAL Chi-restraints excluded: chain 5A residue 103 LEU Chi-restraints excluded: chain 5A residue 188 LEU Chi-restraints excluded: chain 5A residue 191 ILE Chi-restraints excluded: chain 5A residue 323 LEU Chi-restraints excluded: chain 5A residue 327 VAL Chi-restraints excluded: chain 5A residue 330 THR Chi-restraints excluded: chain 5A residue 550 VAL Chi-restraints excluded: chain 5A residue 551 LEU Chi-restraints excluded: chain 5A residue 680 HIS Chi-restraints excluded: chain 5A residue 736 GLU Chi-restraints excluded: chain 5A residue 871 TYR Chi-restraints excluded: chain 5A residue 903 SER Chi-restraints excluded: chain 5A residue 950 LEU Chi-restraints excluded: chain 5A residue 978 GLU Chi-restraints excluded: chain 5A residue 1203 SER Chi-restraints excluded: chain 5A residue 1220 VAL Chi-restraints excluded: chain 5A residue 1315 VAL Chi-restraints excluded: chain 5A residue 1367 ASN Chi-restraints excluded: chain 5A residue 1385 VAL Chi-restraints excluded: chain 5A residue 1438 VAL Chi-restraints excluded: chain 5A residue 1497 THR Chi-restraints excluded: chain 5A residue 1539 SER Chi-restraints excluded: chain 5A residue 1562 MET Chi-restraints excluded: chain 5A residue 1639 VAL Chi-restraints excluded: chain 5A residue 1742 VAL Chi-restraints excluded: chain 5A residue 1767 ASN Chi-restraints excluded: chain 5A residue 1776 ILE Chi-restraints excluded: chain 5A residue 1779 PHE Chi-restraints excluded: chain 5A residue 1786 TYR Chi-restraints excluded: chain 5A residue 1800 THR Chi-restraints excluded: chain 5A residue 1819 LEU Chi-restraints excluded: chain 5A residue 1839 TRP Chi-restraints excluded: chain 5A residue 1849 ILE Chi-restraints excluded: chain 5A residue 1852 LEU Chi-restraints excluded: chain 5A residue 1883 VAL Chi-restraints excluded: chain 5A residue 1924 LEU Chi-restraints excluded: chain 5A residue 2093 SER Chi-restraints excluded: chain 5A residue 2110 VAL Chi-restraints excluded: chain 5A residue 2150 GLN Chi-restraints excluded: chain 5A residue 2163 LEU Chi-restraints excluded: chain 5A residue 2210 LYS Chi-restraints excluded: chain 5A residue 2265 ASP Chi-restraints excluded: chain 5A residue 2284 MET Chi-restraints excluded: chain A3 residue 147 LEU Chi-restraints excluded: chain A3 residue 190 LEU Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 288 THR Chi-restraints excluded: chain A3 residue 399 LEU Chi-restraints excluded: chain U residue 178 ASN Chi-restraints excluded: chain U residue 235 ASP Chi-restraints excluded: chain U residue 338 THR Chi-restraints excluded: chain U residue 437 ASN Chi-restraints excluded: chain U residue 492 VAL Chi-restraints excluded: chain U residue 519 VAL Chi-restraints excluded: chain U residue 520 LEU Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 2g residue 70 LEU Chi-restraints excluded: chain 5D residue 103 ASN Chi-restraints excluded: chain 52 residue 23 GLU Chi-restraints excluded: chain 52 residue 44 ILE Chi-restraints excluded: chain 52 residue 66 VAL Chi-restraints excluded: chain 52 residue 90 VAL Chi-restraints excluded: chain 12 residue 42 VAL Chi-restraints excluded: chain 12 residue 68 GLU Chi-restraints excluded: chain 12 residue 90 VAL Chi-restraints excluded: chain 2e residue 20 LEU Chi-restraints excluded: chain 2e residue 39 VAL Chi-restraints excluded: chain BP residue 98 LEU Chi-restraints excluded: chain 5g residue 55 ASN Chi-restraints excluded: chain 5g residue 61 VAL Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 777 VAL Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain 4b residue 38 MET Chi-restraints excluded: chain 4A residue 580 ASN Chi-restraints excluded: chain 4A residue 582 VAL Chi-restraints excluded: chain 4A residue 597 LEU Chi-restraints excluded: chain 4A residue 670 TRP Chi-restraints excluded: chain 21 residue 46 THR Chi-restraints excluded: chain 21 residue 78 THR Chi-restraints excluded: chain 4g residue 50 THR Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 2A residue 2 VAL Chi-restraints excluded: chain 2A residue 66 LEU Chi-restraints excluded: chain 2A residue 70 LEU Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 102 GLU Chi-restraints excluded: chain 2A residue 106 LEU Chi-restraints excluded: chain 2A residue 115 LEU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain 2A residue 139 VAL Chi-restraints excluded: chain 65 residue 72 ILE Chi-restraints excluded: chain 5B residue 47 LEU Chi-restraints excluded: chain 5B residue 52 MET Chi-restraints excluded: chain 5B residue 80 ASP Chi-restraints excluded: chain 5B residue 94 ILE Chi-restraints excluded: chain 5B residue 180 THR Chi-restraints excluded: chain 5B residue 297 SER Chi-restraints excluded: chain 5B residue 488 LEU Chi-restraints excluded: chain 5B residue 489 TYR Chi-restraints excluded: chain 5B residue 495 THR Chi-restraints excluded: chain 5B residue 609 VAL Chi-restraints excluded: chain 5B residue 623 ASP Chi-restraints excluded: chain 5B residue 645 ASP Chi-restraints excluded: chain 5B residue 698 ILE Chi-restraints excluded: chain 5B residue 708 VAL Chi-restraints excluded: chain 5B residue 746 ASP Chi-restraints excluded: chain 5B residue 826 VAL Chi-restraints excluded: chain 5B residue 915 ASP Chi-restraints excluded: chain 5B residue 992 TYR Chi-restraints excluded: chain 5B residue 1068 SER Chi-restraints excluded: chain 5B residue 1228 VAL Chi-restraints excluded: chain 5B residue 1251 LEU Chi-restraints excluded: chain 5B residue 1309 VAL Chi-restraints excluded: chain 5B residue 1380 THR Chi-restraints excluded: chain 5B residue 1428 THR Chi-restraints excluded: chain 5B residue 1598 ILE Chi-restraints excluded: chain 5B residue 1602 GLU Chi-restraints excluded: chain 5B residue 1644 VAL Chi-restraints excluded: chain 5B residue 1656 VAL Chi-restraints excluded: chain 5B residue 1709 SER Chi-restraints excluded: chain 5B residue 1726 SER Chi-restraints excluded: chain 5B residue 1742 THR Chi-restraints excluded: chain 5B residue 1801 CYS Chi-restraints excluded: chain 5B residue 1837 ASN Chi-restraints excluded: chain 5B residue 1840 THR Chi-restraints excluded: chain 5B residue 1863 HIS Chi-restraints excluded: chain 5B residue 1920 ILE Chi-restraints excluded: chain 5B residue 1949 VAL Chi-restraints excluded: chain 5B residue 2014 TYR Chi-restraints excluded: chain 5B residue 2058 GLN Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain 5B residue 2093 ASP Chi-restraints excluded: chain B1 residue 480 VAL Chi-restraints excluded: chain B1 residue 624 VAL Chi-restraints excluded: chain B1 residue 695 VAL Chi-restraints excluded: chain B1 residue 727 VAL Chi-restraints excluded: chain B1 residue 911 LEU Chi-restraints excluded: chain B1 residue 982 LEU Chi-restraints excluded: chain B1 residue 1065 LEU Chi-restraints excluded: chain B1 residue 1092 ASP Chi-restraints excluded: chain B1 residue 1187 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 1391 optimal weight: 0.9990 chunk 1465 optimal weight: 2.9990 chunk 1336 optimal weight: 10.0000 chunk 1425 optimal weight: 0.0370 chunk 1464 optimal weight: 1.9990 chunk 857 optimal weight: 0.2980 chunk 620 optimal weight: 50.0000 chunk 1119 optimal weight: 0.0870 chunk 437 optimal weight: 20.0000 chunk 1288 optimal weight: 6.9990 chunk 1348 optimal weight: 2.9990 overall best weight: 0.6840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 5O 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4C 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 41 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 81 ASN ** 2f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 42 48 ASN ** 42 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5J 248 ASN 5J 505 GLN 5J 695 GLN ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A 160 HIS ** 5A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A 561 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1466 ASN U 166 ASN ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 506 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 52 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5g 5 HIS 5g 26 HIS ** 4A 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 511 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2A 14 GLN ** 5B 421 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1568 GLN ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B2058 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5178 moved from start: 0.4958 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.108 141410 Z= 0.162 Angle : 0.582 15.762 193759 Z= 0.293 Chirality : 0.041 0.323 21995 Planarity : 0.004 0.145 22793 Dihedral : 15.303 178.723 25861 Min Nonbonded Distance : 1.914 Molprobity Statistics. All-atom Clashscore : 14.15 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.17 % Favored : 95.76 % Rotamer: Outliers : 2.16 % Allowed : 20.05 % Favored : 77.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % 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: -0.26 (0.07), residues: 15350 helix: 1.02 (0.07), residues: 5872 sheet: -0.44 (0.10), residues: 2805 loop : -1.08 (0.08), residues: 6673 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.002 TRP5J 712 HIS 0.012 0.001 HIS42 62 PHE 0.045 0.001 PHE5A1379 TYR 0.035 0.001 TYR4A 669 ARG 0.011 0.000 ARG4A 547 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1520 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 1225 time to evaluate : 11.123 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 5O 209 ILE cc_start: -0.2063 (OUTLIER) cc_final: -0.2553 (mp) REVERT: B4 74 MET cc_start: 0.1394 (mpp) cc_final: -0.0122 (tmm) REVERT: 13 39 MET cc_start: -0.1775 (mmm) cc_final: -0.2040 (mtt) REVERT: 4B 179 LEU cc_start: 0.5679 (tp) cc_final: 0.4671 (pp) REVERT: 4B 197 ARG cc_start: 0.3875 (mmt-90) cc_final: 0.3535 (mmp80) REVERT: 4B 211 MET cc_start: 0.3516 (ttt) cc_final: 0.3277 (mtt) REVERT: 4B 314 GLU cc_start: 0.6470 (OUTLIER) cc_final: 0.6024 (tp30) REVERT: 4B 398 ARG cc_start: 0.4293 (ttm-80) cc_final: 0.3369 (ptt180) REVERT: 4B 402 PHE cc_start: 0.3273 (t80) cc_final: 0.2951 (t80) REVERT: 4B 496 MET cc_start: 0.6982 (pmm) cc_final: 0.6708 (pmm) REVERT: 5e 41 MET cc_start: 0.5236 (mtm) cc_final: 0.4622 (mmt) REVERT: 5e 48 ILE cc_start: 0.2835 (mp) cc_final: 0.2351 (tp) REVERT: 5e 90 VAL cc_start: 0.4622 (m) cc_final: 0.4279 (p) REVERT: 1K 50 ASP cc_start: 0.2241 (OUTLIER) cc_final: 0.1968 (m-30) REVERT: 4C 111 HIS cc_start: 0.6758 (t70) cc_final: 0.6437 (t70) REVERT: 4C 185 GLU cc_start: 0.5883 (pp20) cc_final: 0.5250 (tp30) REVERT: 4C 268 LEU cc_start: 0.7895 (mm) cc_final: 0.7586 (mt) REVERT: 4C 286 ASP cc_start: 0.7117 (m-30) cc_final: 0.6729 (p0) REVERT: 41 8 MET cc_start: 0.5014 (mtt) cc_final: 0.3403 (tpt) REVERT: 41 36 MET cc_start: 0.4164 (ppp) cc_final: 0.3946 (ppp) REVERT: R 439 MET cc_start: 0.6939 (OUTLIER) cc_final: 0.6489 (ttt) REVERT: R 456 LYS cc_start: 0.6128 (mttt) cc_final: 0.5410 (mmmt) REVERT: 1f 42 MET cc_start: 0.2588 (pmm) cc_final: 0.0380 (mmt) REVERT: 1f 65 ARG cc_start: 0.1849 (OUTLIER) cc_final: -0.0335 (mmt180) REVERT: 4e 16 GLN cc_start: 0.2645 (mp10) cc_final: 0.1132 (tt0) REVERT: 4e 19 ASN cc_start: 0.5373 (m-40) cc_final: 0.4754 (t0) REVERT: 4e 41 MET cc_start: 0.4450 (tpt) cc_final: 0.3019 (mtm) REVERT: X 103 MET cc_start: 0.1932 (mmm) cc_final: 0.1156 (tmm) REVERT: 62 54 MET cc_start: 0.1840 (ttp) cc_final: 0.1634 (ttp) REVERT: 53 82 MET cc_start: 0.6110 (pmm) cc_final: 0.5839 (pmm) REVERT: A2 47 MET cc_start: 0.2834 (mtp) cc_final: 0.2593 (mtt) REVERT: A2 58 LEU cc_start: 0.4197 (OUTLIER) cc_final: 0.2356 (tp) REVERT: A2 171 MET cc_start: 0.0038 (tpt) cc_final: -0.1588 (mtt) REVERT: B2 477 MET cc_start: 0.0026 (pmm) cc_final: -0.1150 (tpp) REVERT: B2 619 MET cc_start: 0.3521 (OUTLIER) cc_final: -0.0067 (ttt) REVERT: 5C 105 MET cc_start: 0.5078 (ptp) cc_final: 0.4241 (mtp) REVERT: 5C 405 LYS cc_start: 0.8601 (mttt) cc_final: 0.8334 (mptt) REVERT: 5C 623 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6857 (mm-30) REVERT: 5C 638 ASP cc_start: 0.8596 (t70) cc_final: 0.8227 (t0) REVERT: 5C 798 GLN cc_start: 0.7406 (mm-40) cc_final: 0.6903 (mp10) REVERT: 5C 848 THR cc_start: 0.8356 (t) cc_final: 0.8118 (p) REVERT: 5X 604 MET cc_start: 0.1092 (ppp) cc_final: 0.0841 (ppp) REVERT: 5X 735 MET cc_start: -0.0120 (ptp) cc_final: -0.1761 (mmp) REVERT: 11 8 MET cc_start: 0.0558 (mtm) cc_final: -0.0724 (mmm) REVERT: 11 36 MET cc_start: 0.1467 (mtp) cc_final: -0.0310 (tmm) REVERT: 11 50 ARG cc_start: 0.2754 (OUTLIER) cc_final: 0.2101 (mmm160) REVERT: 42 94 ARG cc_start: 0.5925 (ttt-90) cc_final: 0.5658 (tpt170) REVERT: 1b 38 MET cc_start: 0.0970 (pmm) cc_final: -0.1069 (ttp) REVERT: B5 69 MET cc_start: 0.1897 (mtt) cc_final: 0.1523 (mtp) REVERT: S 631 GLU cc_start: 0.5131 (pm20) cc_final: 0.2879 (pt0) REVERT: S 646 GLN cc_start: 0.7123 (tm-30) cc_final: 0.6750 (mm-40) REVERT: 5f 17 LYS cc_start: 0.5410 (mttt) cc_final: 0.4906 (ttpt) REVERT: 5J 392 VAL cc_start: 0.8444 (OUTLIER) cc_final: 0.8241 (t) REVERT: 5J 793 LYS cc_start: 0.7179 (tmtt) cc_final: 0.6817 (mmtp) REVERT: 5J 895 GLU cc_start: 0.6616 (tm-30) cc_final: 0.6263 (tm-30) REVERT: 51 8 MET cc_start: 0.3783 (ppp) cc_final: 0.3379 (ppp) REVERT: 4D 95 VAL cc_start: 0.6221 (OUTLIER) cc_final: 0.6010 (t) REVERT: 4f 70 LEU cc_start: 0.0801 (tp) cc_final: 0.0581 (tp) REVERT: B3 98 MET cc_start: 0.2215 (ttt) cc_final: 0.0382 (mtp) REVERT: B3 298 MET cc_start: 0.0797 (ptp) cc_final: -0.0787 (tpt) REVERT: B3 321 MET cc_start: 0.1590 (mmm) cc_final: 0.1323 (mmm) REVERT: B3 583 MET cc_start: 0.0537 (ptm) cc_final: -0.1258 (mmm) REVERT: B3 590 MET cc_start: 0.0575 (ptp) cc_final: -0.0351 (mtt) REVERT: B3 630 MET cc_start: -0.1673 (ttp) cc_final: -0.2121 (ppp) REVERT: B3 645 MET cc_start: 0.1975 (tpp) cc_final: -0.0207 (mmp) REVERT: B3 706 MET cc_start: 0.2292 (mtm) cc_final: 0.1797 (tpt) REVERT: B3 869 MET cc_start: 0.1701 (mmt) cc_final: 0.1490 (mmm) REVERT: B3 1093 MET cc_start: 0.2464 (ppp) cc_final: -0.0299 (mtm) REVERT: B3 1099 GLU cc_start: 0.1930 (OUTLIER) cc_final: 0.1584 (mp0) REVERT: 1g 69 MET cc_start: -0.0474 (mpp) cc_final: -0.0890 (tmm) REVERT: 5b 79 SER cc_start: 0.6485 (t) cc_final: 0.6270 (m) REVERT: 43 40 ASN cc_start: 0.4790 (p0) cc_final: 0.4170 (p0) REVERT: 43 43 MET cc_start: 0.3168 (mmt) cc_final: 0.1849 (mmp) REVERT: 1e 28 ARG cc_start: 0.2779 (OUTLIER) cc_final: 0.2484 (mmp80) REVERT: 1e 54 MET cc_start: 0.1108 (mmp) cc_final: 0.0289 (tpp) REVERT: 5A 103 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.8346 (mm) REVERT: 5A 923 ASP cc_start: 0.8203 (t70) cc_final: 0.7878 (t0) REVERT: 5A 1635 TYR cc_start: 0.6388 (m-80) cc_final: 0.5941 (m-80) REVERT: 5A 1777 ILE cc_start: 0.8299 (mp) cc_final: 0.7795 (mt) REVERT: 5A 1894 GLN cc_start: 0.5977 (mp10) cc_final: 0.5757 (mp10) REVERT: 5A 1922 ASP cc_start: 0.6951 (p0) cc_final: 0.6371 (t0) REVERT: 5A 1924 LEU cc_start: 0.6309 (OUTLIER) cc_final: 0.6070 (mt) REVERT: 5A 2150 GLN cc_start: 0.8429 (OUTLIER) cc_final: 0.7939 (pm20) REVERT: 5A 2284 MET cc_start: 0.7737 (OUTLIER) cc_final: 0.7534 (mtm) REVERT: A3 46 MET cc_start: -0.0029 (mtm) cc_final: -0.0402 (mtm) REVERT: A3 106 MET cc_start: 0.1486 (mmt) cc_final: -0.1204 (pmm) REVERT: 5D 72 MET cc_start: 0.8735 (ptm) cc_final: 0.8382 (ttp) REVERT: 5D 103 ASN cc_start: 0.8475 (OUTLIER) cc_final: 0.7975 (p0) REVERT: 5D 114 ASP cc_start: 0.7553 (m-30) cc_final: 0.7278 (m-30) REVERT: 5D 121 ARG cc_start: 0.7486 (mmt90) cc_final: 0.7090 (mmt90) REVERT: 52 23 GLU cc_start: 0.5600 (OUTLIER) cc_final: 0.5336 (tp30) REVERT: 52 57 LYS cc_start: 0.1120 (mttp) cc_final: 0.0228 (mmpt) REVERT: 12 11 MET cc_start: 0.1211 (mpp) cc_final: -0.0358 (mtp) REVERT: 12 99 MET cc_start: 0.3395 (ppp) cc_final: 0.2748 (ptm) REVERT: 64 15 MET cc_start: 0.0263 (tpt) cc_final: -0.1221 (mtm) REVERT: 5g 32 ARG cc_start: 0.5117 (mmt180) cc_final: 0.4145 (tpt90) REVERT: 5g 47 GLU cc_start: 0.6796 (tm-30) cc_final: 0.5877 (tm-30) REVERT: K 720 ARG cc_start: 0.2323 (mmt-90) cc_final: 0.1986 (tpp-160) REVERT: K 731 LYS cc_start: 0.3015 (tmmt) cc_final: 0.2396 (mttm) REVERT: K 793 ARG cc_start: 0.3100 (OUTLIER) cc_final: 0.2304 (ptt90) REVERT: 4b 15 TYR cc_start: 0.4479 (m-80) cc_final: 0.3887 (m-10) REVERT: 4b 27 PHE cc_start: 0.3355 (m-10) cc_final: 0.2738 (m-80) REVERT: 4b 80 MET cc_start: 0.4096 (tpp) cc_final: 0.3269 (mpp) REVERT: 4A 469 MET cc_start: 0.2385 (ppp) cc_final: 0.2111 (ptm) REVERT: 5B 52 MET cc_start: 0.8087 (OUTLIER) cc_final: 0.7457 (ttt) REVERT: 5B 992 TYR cc_start: 0.7963 (OUTLIER) cc_final: 0.7647 (t80) REVERT: 5B 1382 MET cc_start: 0.7204 (mmm) cc_final: 0.6840 (mmm) REVERT: 5B 1863 HIS cc_start: 0.7235 (OUTLIER) cc_final: 0.7020 (p-80) REVERT: 5B 1988 MET cc_start: 0.3309 (ptp) cc_final: 0.3082 (ptp) REVERT: 5B 2013 ARG cc_start: 0.3508 (tpt170) cc_final: 0.2894 (mpt180) REVERT: 5B 2093 ASP cc_start: 0.3199 (OUTLIER) cc_final: 0.2666 (t0) REVERT: B1 558 ARG cc_start: 0.0317 (mmt180) cc_final: -0.0733 (mmt180) REVERT: B1 878 ASN cc_start: 0.0492 (m-40) cc_final: -0.0632 (t0) REVERT: B1 962 MET cc_start: 0.0169 (mtt) cc_final: -0.1412 (ptp) REVERT: B1 1133 MET cc_start: 0.1426 (ttp) cc_final: 0.1096 (ttm) REVERT: B1 1231 MET cc_start: -0.0861 (mmm) cc_final: -0.2241 (mtp) outliers start: 295 outliers final: 234 residues processed: 1453 average time/residue: 1.1364 time to fit residues: 2950.6322 Evaluate side-chains 1422 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 1165 time to evaluate : 10.909 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5O residue 77 ASN Chi-restraints excluded: chain 5O residue 94 ASN Chi-restraints excluded: chain 5O residue 209 ILE Chi-restraints excluded: chain 5O residue 219 VAL Chi-restraints excluded: chain 5O residue 261 VAL Chi-restraints excluded: chain 4B residue 234 ILE Chi-restraints excluded: chain 4B residue 314 GLU Chi-restraints excluded: chain 4B residue 396 THR Chi-restraints excluded: chain 4B residue 429 ASN Chi-restraints excluded: chain 4B residue 453 THR Chi-restraints excluded: chain 4B residue 466 LEU Chi-restraints excluded: chain 4B residue 470 TYR Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 1K residue 50 ASP Chi-restraints excluded: chain 4C residue 146 LEU Chi-restraints excluded: chain 4C residue 251 LEU Chi-restraints excluded: chain 4C residue 267 VAL Chi-restraints excluded: chain 4C residue 283 LEU Chi-restraints excluded: chain 4C residue 299 CYS Chi-restraints excluded: chain 4C residue 313 GLU Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 28 THR Chi-restraints excluded: chain 41 residue 29 ILE Chi-restraints excluded: chain 41 residue 40 LEU Chi-restraints excluded: chain 41 residue 76 LEU Chi-restraints excluded: chain R residue 392 VAL Chi-restraints excluded: chain R residue 439 MET Chi-restraints excluded: chain R residue 447 VAL Chi-restraints excluded: chain R residue 452 ILE Chi-restraints excluded: chain 1f residue 65 ARG Chi-restraints excluded: chain 22 residue 77 VAL Chi-restraints excluded: chain 22 residue 108 VAL Chi-restraints excluded: chain 67 residue 68 THR Chi-restraints excluded: chain 62 residue 81 LEU Chi-restraints excluded: chain 53 residue 44 SER Chi-restraints excluded: chain 53 residue 46 ILE Chi-restraints excluded: chain 53 residue 73 LEU Chi-restraints excluded: chain A2 residue 58 LEU Chi-restraints excluded: chain A2 residue 70 LEU Chi-restraints excluded: chain B2 residue 599 THR Chi-restraints excluded: chain B2 residue 619 MET Chi-restraints excluded: chain 2f residue 72 ILE Chi-restraints excluded: chain 5C residue 299 ILE Chi-restraints excluded: chain 5C residue 308 CYS Chi-restraints excluded: chain 5C residue 334 ILE Chi-restraints excluded: chain 5C residue 347 ILE Chi-restraints excluded: chain 5C residue 388 VAL Chi-restraints excluded: chain 5C residue 488 VAL Chi-restraints excluded: chain 5C residue 501 ILE Chi-restraints excluded: chain 5C residue 507 VAL Chi-restraints excluded: chain 5C residue 584 THR Chi-restraints excluded: chain 5C residue 587 VAL Chi-restraints excluded: chain 5C residue 592 VAL Chi-restraints excluded: chain 5C residue 634 GLU Chi-restraints excluded: chain 5C residue 707 ILE Chi-restraints excluded: chain 5C residue 783 LEU Chi-restraints excluded: chain 5C residue 801 LEU Chi-restraints excluded: chain 5C residue 856 HIS Chi-restraints excluded: chain 5C residue 917 VAL Chi-restraints excluded: chain 5X residue 188 LEU Chi-restraints excluded: chain 5X residue 282 THR Chi-restraints excluded: chain 5X residue 664 ASP Chi-restraints excluded: chain 11 residue 50 ARG Chi-restraints excluded: chain 42 residue 42 VAL Chi-restraints excluded: chain 42 residue 48 ASN Chi-restraints excluded: chain 42 residue 77 VAL Chi-restraints excluded: chain 42 residue 108 VAL Chi-restraints excluded: chain S residue 552 VAL Chi-restraints excluded: chain S residue 562 THR Chi-restraints excluded: chain S residue 716 THR Chi-restraints excluded: chain 5f residue 32 TYR Chi-restraints excluded: chain 5J residue 88 LEU Chi-restraints excluded: chain 5J residue 149 LEU Chi-restraints excluded: chain 5J residue 256 SER Chi-restraints excluded: chain 5J residue 267 VAL Chi-restraints excluded: chain 5J residue 392 VAL Chi-restraints excluded: chain 5J residue 452 VAL Chi-restraints excluded: chain 5J residue 473 LEU Chi-restraints excluded: chain 5J residue 499 VAL Chi-restraints excluded: chain 5J residue 576 VAL Chi-restraints excluded: chain 5J residue 610 LEU Chi-restraints excluded: chain 5J residue 619 TRP Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 5J residue 784 VAL Chi-restraints excluded: chain 5J residue 792 LEU Chi-restraints excluded: chain 51 residue 3 LEU Chi-restraints excluded: chain 51 residue 32 VAL Chi-restraints excluded: chain 51 residue 58 LEU Chi-restraints excluded: chain 4D residue 15 ASP Chi-restraints excluded: chain 4D residue 71 LEU Chi-restraints excluded: chain 4D residue 72 LEU Chi-restraints excluded: chain 4D residue 95 VAL Chi-restraints excluded: chain 4D residue 102 CYS Chi-restraints excluded: chain 4D residue 119 ILE Chi-restraints excluded: chain 63 residue 33 MET Chi-restraints excluded: chain 63 residue 57 VAL Chi-restraints excluded: chain 2b residue 66 VAL Chi-restraints excluded: chain 4f residue 19 VAL Chi-restraints excluded: chain B3 residue 25 THR Chi-restraints excluded: chain B3 residue 52 THR Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 87 ILE Chi-restraints excluded: chain B3 residue 105 GLU Chi-restraints excluded: chain B3 residue 130 VAL Chi-restraints excluded: chain B3 residue 171 VAL Chi-restraints excluded: chain B3 residue 285 MET Chi-restraints excluded: chain B3 residue 314 THR Chi-restraints excluded: chain B3 residue 506 LEU Chi-restraints excluded: chain B3 residue 610 VAL Chi-restraints excluded: chain B3 residue 870 ASN Chi-restraints excluded: chain B3 residue 943 THR Chi-restraints excluded: chain B3 residue 948 VAL Chi-restraints excluded: chain B3 residue 1033 VAL Chi-restraints excluded: chain B3 residue 1099 GLU Chi-restraints excluded: chain 23 residue 46 ILE Chi-restraints excluded: chain 23 residue 55 VAL Chi-restraints excluded: chain 23 residue 61 VAL Chi-restraints excluded: chain 23 residue 71 LEU Chi-restraints excluded: chain 23 residue 77 LEU Chi-restraints excluded: chain 5b residue 10 LEU Chi-restraints excluded: chain 5b residue 43 CYS Chi-restraints excluded: chain 68 residue 57 LEU Chi-restraints excluded: chain 43 residue 38 ASN Chi-restraints excluded: chain 1e residue 28 ARG Chi-restraints excluded: chain 1e residue 57 VAL Chi-restraints excluded: chain 5A residue 103 LEU Chi-restraints excluded: chain 5A residue 188 LEU Chi-restraints excluded: chain 5A residue 225 TYR Chi-restraints excluded: chain 5A residue 323 LEU Chi-restraints excluded: chain 5A residue 327 VAL Chi-restraints excluded: chain 5A residue 330 THR Chi-restraints excluded: chain 5A residue 490 VAL Chi-restraints excluded: chain 5A residue 550 VAL Chi-restraints excluded: chain 5A residue 551 LEU Chi-restraints excluded: chain 5A residue 680 HIS Chi-restraints excluded: chain 5A residue 871 TYR Chi-restraints excluded: chain 5A residue 903 SER Chi-restraints excluded: chain 5A residue 950 LEU Chi-restraints excluded: chain 5A residue 978 GLU Chi-restraints excluded: chain 5A residue 1203 SER Chi-restraints excluded: chain 5A residue 1220 VAL Chi-restraints excluded: chain 5A residue 1315 VAL Chi-restraints excluded: chain 5A residue 1367 ASN Chi-restraints excluded: chain 5A residue 1438 VAL Chi-restraints excluded: chain 5A residue 1539 SER Chi-restraints excluded: chain 5A residue 1557 LEU Chi-restraints excluded: chain 5A residue 1562 MET Chi-restraints excluded: chain 5A residue 1572 SER Chi-restraints excluded: chain 5A residue 1639 VAL Chi-restraints excluded: chain 5A residue 1767 ASN Chi-restraints excluded: chain 5A residue 1776 ILE Chi-restraints excluded: chain 5A residue 1779 PHE Chi-restraints excluded: chain 5A residue 1800 THR Chi-restraints excluded: chain 5A residue 1836 LEU Chi-restraints excluded: chain 5A residue 1849 ILE Chi-restraints excluded: chain 5A residue 1852 LEU Chi-restraints excluded: chain 5A residue 1924 LEU Chi-restraints excluded: chain 5A residue 2110 VAL Chi-restraints excluded: chain 5A residue 2150 GLN Chi-restraints excluded: chain 5A residue 2163 LEU Chi-restraints excluded: chain 5A residue 2210 LYS Chi-restraints excluded: chain 5A residue 2265 ASP Chi-restraints excluded: chain 5A residue 2284 MET Chi-restraints excluded: chain A3 residue 147 LEU Chi-restraints excluded: chain A3 residue 190 LEU Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 288 THR Chi-restraints excluded: chain U residue 178 ASN Chi-restraints excluded: chain U residue 235 ASP Chi-restraints excluded: chain U residue 338 THR Chi-restraints excluded: chain U residue 437 ASN Chi-restraints excluded: chain U residue 492 VAL Chi-restraints excluded: chain U residue 519 VAL Chi-restraints excluded: chain U residue 520 LEU Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 2g residue 70 LEU Chi-restraints excluded: chain 5D residue 103 ASN Chi-restraints excluded: chain 52 residue 23 GLU Chi-restraints excluded: chain 52 residue 40 THR Chi-restraints excluded: chain 52 residue 66 VAL Chi-restraints excluded: chain 52 residue 90 VAL Chi-restraints excluded: chain 52 residue 99 MET Chi-restraints excluded: chain 52 residue 109 VAL Chi-restraints excluded: chain 12 residue 68 GLU Chi-restraints excluded: chain 12 residue 90 VAL Chi-restraints excluded: chain 2e residue 20 LEU Chi-restraints excluded: chain 2e residue 39 VAL Chi-restraints excluded: chain 5g residue 55 ASN Chi-restraints excluded: chain 5g residue 61 VAL Chi-restraints excluded: chain K residue 701 VAL Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 753 LEU Chi-restraints excluded: chain K residue 777 VAL Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain 4b residue 38 MET Chi-restraints excluded: chain 4A residue 580 ASN Chi-restraints excluded: chain 4A residue 597 LEU Chi-restraints excluded: chain 21 residue 46 THR Chi-restraints excluded: chain 21 residue 78 THR Chi-restraints excluded: chain 4g residue 43 ASP Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 2A residue 2 VAL Chi-restraints excluded: chain 2A residue 14 GLN Chi-restraints excluded: chain 2A residue 66 LEU Chi-restraints excluded: chain 2A residue 70 LEU Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 102 GLU Chi-restraints excluded: chain 2A residue 106 LEU Chi-restraints excluded: chain 2A residue 115 LEU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain 2A residue 139 VAL Chi-restraints excluded: chain 65 residue 72 ILE Chi-restraints excluded: chain 5B residue 52 MET Chi-restraints excluded: chain 5B residue 80 ASP Chi-restraints excluded: chain 5B residue 94 ILE Chi-restraints excluded: chain 5B residue 180 THR Chi-restraints excluded: chain 5B residue 216 VAL Chi-restraints excluded: chain 5B residue 297 SER Chi-restraints excluded: chain 5B residue 488 LEU Chi-restraints excluded: chain 5B residue 554 SER Chi-restraints excluded: chain 5B residue 609 VAL Chi-restraints excluded: chain 5B residue 623 ASP Chi-restraints excluded: chain 5B residue 698 ILE Chi-restraints excluded: chain 5B residue 708 VAL Chi-restraints excluded: chain 5B residue 826 VAL Chi-restraints excluded: chain 5B residue 915 ASP Chi-restraints excluded: chain 5B residue 992 TYR Chi-restraints excluded: chain 5B residue 1228 VAL Chi-restraints excluded: chain 5B residue 1251 LEU Chi-restraints excluded: chain 5B residue 1309 VAL Chi-restraints excluded: chain 5B residue 1380 THR Chi-restraints excluded: chain 5B residue 1428 THR Chi-restraints excluded: chain 5B residue 1598 ILE Chi-restraints excluded: chain 5B residue 1602 GLU Chi-restraints excluded: chain 5B residue 1709 SER Chi-restraints excluded: chain 5B residue 1726 SER Chi-restraints excluded: chain 5B residue 1729 ASP Chi-restraints excluded: chain 5B residue 1742 THR Chi-restraints excluded: chain 5B residue 1765 THR Chi-restraints excluded: chain 5B residue 1801 CYS Chi-restraints excluded: chain 5B residue 1837 ASN Chi-restraints excluded: chain 5B residue 1863 HIS Chi-restraints excluded: chain 5B residue 1949 VAL Chi-restraints excluded: chain 5B residue 2014 TYR Chi-restraints excluded: chain 5B residue 2058 GLN Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain 5B residue 2093 ASP Chi-restraints excluded: chain B1 residue 480 VAL Chi-restraints excluded: chain B1 residue 624 VAL Chi-restraints excluded: chain B1 residue 695 VAL Chi-restraints excluded: chain B1 residue 727 VAL Chi-restraints excluded: chain B1 residue 982 LEU Chi-restraints excluded: chain B1 residue 1065 LEU Chi-restraints excluded: chain B1 residue 1092 ASP Chi-restraints excluded: chain B1 residue 1187 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 1420 optimal weight: 0.0040 chunk 936 optimal weight: 0.7980 chunk 1507 optimal weight: 6.9990 chunk 919 optimal weight: 1.9990 chunk 715 optimal weight: 7.9990 chunk 1047 optimal weight: 40.0000 chunk 1581 optimal weight: 6.9990 chunk 1455 optimal weight: 7.9990 chunk 1259 optimal weight: 30.0000 chunk 130 optimal weight: 4.9990 chunk 972 optimal weight: 4.9990 overall best weight: 2.5598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 4B 267 HIS ** 4B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5e 38 GLN ** 5e 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4C 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 41 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 22 62 HIS A2 81 ASN 2f 68 ASN ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 411 ASN ** 5C 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 42 48 ASN ** 42 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 731 HIS 5J 839 HIS 4f 68 ASN B3 103 HIS ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1e 88 GLN ** 5A 561 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5A1345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1466 ASN ** 5A1712 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1816 GLN ** U 506 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 52 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 64 13 HIS ** 4A 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4A 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2A 14 GLN ** 5B 421 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 967 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 999 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5B1568 GLN ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B2016 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B2058 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5259 moved from start: 0.5132 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.143 141410 Z= 0.258 Angle : 0.625 14.203 193759 Z= 0.315 Chirality : 0.043 0.261 21995 Planarity : 0.005 0.145 22793 Dihedral : 15.298 178.540 25857 Min Nonbonded Distance : 1.864 Molprobity Statistics. All-atom Clashscore : 15.21 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.67 % Favored : 95.27 % Rotamer: Outliers : 2.20 % Allowed : 20.09 % Favored : 77.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 0.14 % 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: -0.30 (0.07), residues: 15350 helix: 0.94 (0.07), residues: 5870 sheet: -0.41 (0.10), residues: 2771 loop : -1.08 (0.08), residues: 6709 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP5J 712 HIS 0.012 0.001 HIS5B 421 PHE 0.049 0.002 PHE5A1379 TYR 0.036 0.002 TYR2A 15 ARG 0.011 0.000 ARG4A 547 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30700 Ramachandran restraints generated. 15350 Oldfield, 0 Emsley, 15350 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1488 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1187 time to evaluate : 10.957 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 5O 90 ILE cc_start: 0.2713 (mt) cc_final: 0.2483 (mp) REVERT: 5O 209 ILE cc_start: -0.2203 (OUTLIER) cc_final: -0.2666 (mp) REVERT: 5O 353 MET cc_start: 0.1909 (mmm) cc_final: 0.1660 (mmm) REVERT: 13 39 MET cc_start: -0.1769 (mmm) cc_final: -0.2079 (mtt) REVERT: 4B 197 ARG cc_start: 0.3852 (mmt-90) cc_final: 0.3524 (mmp80) REVERT: 4B 211 MET cc_start: 0.3496 (ttt) cc_final: 0.3210 (mtt) REVERT: 4B 314 GLU cc_start: 0.6378 (OUTLIER) cc_final: 0.6047 (tp30) REVERT: 4B 398 ARG cc_start: 0.4431 (ttm-80) cc_final: 0.3440 (ptt180) REVERT: 4B 496 MET cc_start: 0.7051 (pmm) cc_final: 0.6791 (pmm) REVERT: 5e 41 MET cc_start: 0.5311 (mtm) cc_final: 0.4731 (mmt) REVERT: 5e 48 ILE cc_start: 0.2949 (OUTLIER) cc_final: 0.2265 (tp) REVERT: 5e 90 VAL cc_start: 0.4795 (m) cc_final: 0.4478 (p) REVERT: 1K 50 ASP cc_start: 0.2249 (OUTLIER) cc_final: 0.1955 (m-30) REVERT: 4C 111 HIS cc_start: 0.6865 (t70) cc_final: 0.6580 (t70) REVERT: 4C 185 GLU cc_start: 0.6018 (pp20) cc_final: 0.5299 (tp30) REVERT: 4C 268 LEU cc_start: 0.7735 (mm) cc_final: 0.7453 (mt) REVERT: 4C 286 ASP cc_start: 0.7165 (m-30) cc_final: 0.6761 (p0) REVERT: 41 8 MET cc_start: 0.4832 (mtt) cc_final: 0.3441 (tpt) REVERT: R 439 MET cc_start: 0.6991 (OUTLIER) cc_final: 0.6661 (ttp) REVERT: R 456 LYS cc_start: 0.6107 (mttt) cc_final: 0.5347 (mmmt) REVERT: R 458 MET cc_start: 0.5482 (mmp) cc_final: 0.5133 (mmt) REVERT: 1f 42 MET cc_start: 0.2559 (pmm) cc_final: 0.0293 (mmt) REVERT: 1f 65 ARG cc_start: 0.2144 (OUTLIER) cc_final: -0.0199 (mmt180) REVERT: 4e 41 MET cc_start: 0.4747 (tpt) cc_final: 0.3079 (mtm) REVERT: 4e 78 MET cc_start: 0.3456 (tmm) cc_final: 0.3012 (mmm) REVERT: 66 41 MET cc_start: 0.0432 (mpp) cc_final: -0.1296 (mmt) REVERT: 53 82 MET cc_start: 0.6127 (pmm) cc_final: 0.5853 (pmm) REVERT: A2 47 MET cc_start: 0.3042 (mtp) cc_final: 0.2782 (mtt) REVERT: A2 58 LEU cc_start: 0.4267 (OUTLIER) cc_final: 0.2411 (tp) REVERT: A2 171 MET cc_start: 0.0178 (tpt) cc_final: -0.1523 (mtt) REVERT: B2 477 MET cc_start: -0.0044 (pmm) cc_final: -0.1307 (mmt) REVERT: B2 561 MET cc_start: 0.3925 (mpp) cc_final: 0.3606 (mmm) REVERT: B2 619 MET cc_start: 0.3474 (OUTLIER) cc_final: 0.0024 (ttt) REVERT: 5C 105 MET cc_start: 0.4999 (ptp) cc_final: 0.4114 (mtp) REVERT: 5C 405 LYS cc_start: 0.8632 (mttt) cc_final: 0.8350 (mptt) REVERT: 5C 623 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6927 (mm-30) REVERT: 5C 638 ASP cc_start: 0.8656 (t70) cc_final: 0.8272 (t0) REVERT: 5C 798 GLN cc_start: 0.7527 (mm-40) cc_final: 0.6982 (mp10) REVERT: 5C 848 THR cc_start: 0.8475 (t) cc_final: 0.8209 (p) REVERT: 5X 604 MET cc_start: 0.0933 (ppp) cc_final: 0.0704 (ppp) REVERT: 5X 646 MET cc_start: -0.0109 (pmm) cc_final: -0.0780 (mtt) REVERT: 5X 735 MET cc_start: -0.0007 (ptp) cc_final: -0.1676 (mmp) REVERT: 11 8 MET cc_start: 0.0799 (mtm) cc_final: -0.0606 (mmm) REVERT: 11 36 MET cc_start: 0.1667 (mtp) cc_final: -0.0407 (tmm) REVERT: 11 50 ARG cc_start: 0.2798 (OUTLIER) cc_final: 0.2119 (mmm160) REVERT: B5 69 MET cc_start: 0.1952 (mtt) cc_final: 0.1567 (mtp) REVERT: S 646 GLN cc_start: 0.7132 (tm-30) cc_final: 0.6768 (mm-40) REVERT: 5f 17 LYS cc_start: 0.5476 (mttt) cc_final: 0.5030 (ttpt) REVERT: 5J 133 MET cc_start: 0.6942 (mmp) cc_final: 0.6693 (mmp) REVERT: 5J 395 LYS cc_start: 0.7228 (mmtm) cc_final: 0.6585 (mmtm) REVERT: 5J 646 LEU cc_start: 0.3654 (OUTLIER) cc_final: 0.3297 (mp) REVERT: 5J 793 LYS cc_start: 0.7422 (tmtt) cc_final: 0.6725 (mmtp) REVERT: 5J 895 GLU cc_start: 0.6767 (tm-30) cc_final: 0.6401 (tm-30) REVERT: B3 98 MET cc_start: 0.2323 (ttt) cc_final: 0.0457 (mtp) REVERT: B3 105 GLU cc_start: 0.1145 (OUTLIER) cc_final: 0.0795 (mm-30) REVERT: B3 321 MET cc_start: 0.1581 (mmm) cc_final: 0.1321 (mmm) REVERT: B3 583 MET cc_start: 0.0629 (ptm) cc_final: -0.1000 (mmm) REVERT: B3 590 MET cc_start: 0.0295 (ptp) cc_final: -0.0515 (mtt) REVERT: B3 630 MET cc_start: -0.1736 (ttp) cc_final: -0.2256 (ppp) REVERT: B3 645 MET cc_start: 0.2080 (tpp) cc_final: -0.0280 (mmp) REVERT: B3 706 MET cc_start: 0.2283 (mtm) cc_final: 0.1829 (tpt) REVERT: B3 729 PHE cc_start: 0.3226 (m-80) cc_final: 0.2821 (m-10) REVERT: B3 913 LEU cc_start: 0.1750 (OUTLIER) cc_final: 0.1389 (tt) REVERT: B3 1093 MET cc_start: 0.2598 (ppp) cc_final: -0.0242 (mtm) REVERT: B3 1099 GLU cc_start: 0.2052 (OUTLIER) cc_final: 0.1619 (mp0) REVERT: 1g 69 MET cc_start: -0.0157 (mpp) cc_final: -0.0601 (tmm) REVERT: 5b 79 SER cc_start: 0.6482 (t) cc_final: 0.6274 (m) REVERT: 43 40 ASN cc_start: 0.4734 (p0) cc_final: 0.4002 (p0) REVERT: 43 43 MET cc_start: 0.3430 (mmt) cc_final: 0.2099 (mmp) REVERT: 1e 28 ARG cc_start: 0.2836 (OUTLIER) cc_final: 0.2567 (mmp80) REVERT: 5A 103 LEU cc_start: 0.8699 (OUTLIER) cc_final: 0.8450 (mm) REVERT: 5A 322 ASN cc_start: 0.8675 (OUTLIER) cc_final: 0.8370 (m-40) REVERT: 5A 923 ASP cc_start: 0.8193 (t70) cc_final: 0.7859 (t0) REVERT: 5A 1104 ASP cc_start: 0.7531 (t70) cc_final: 0.7248 (t0) REVERT: 5A 1249 MET cc_start: 0.8609 (mtp) cc_final: 0.8282 (mtm) REVERT: 5A 1635 TYR cc_start: 0.6404 (m-80) cc_final: 0.6002 (m-80) REVERT: 5A 1777 ILE cc_start: 0.8327 (mp) cc_final: 0.7788 (mt) REVERT: 5A 1922 ASP cc_start: 0.7026 (p0) cc_final: 0.6409 (t0) REVERT: 5A 1924 LEU cc_start: 0.6477 (OUTLIER) cc_final: 0.6245 (mt) REVERT: 5A 2150 GLN cc_start: 0.8593 (OUTLIER) cc_final: 0.8087 (pm20) REVERT: A3 46 MET cc_start: -0.0026 (mtm) cc_final: -0.0474 (mtp) REVERT: A3 106 MET cc_start: 0.1551 (mmt) cc_final: -0.1155 (pmm) REVERT: 5D 72 MET cc_start: 0.8766 (ptm) cc_final: 0.8435 (ttp) REVERT: 5D 103 ASN cc_start: 0.8548 (OUTLIER) cc_final: 0.8035 (p0) REVERT: 52 23 GLU cc_start: 0.5852 (OUTLIER) cc_final: 0.5470 (tp30) REVERT: 52 57 LYS cc_start: 0.1327 (mttp) cc_final: 0.0378 (mmpt) REVERT: 12 11 MET cc_start: 0.1303 (mpp) cc_final: -0.0310 (mtp) REVERT: 12 99 MET cc_start: 0.3194 (ppp) cc_final: 0.2510 (ptm) REVERT: 64 15 MET cc_start: 0.0282 (tpt) cc_final: -0.1200 (mtm) REVERT: 5g 47 GLU cc_start: 0.6601 (tm-30) cc_final: 0.5642 (tm-30) REVERT: 5g 68 ILE cc_start: 0.6690 (mt) cc_final: 0.6390 (pt) REVERT: K 720 ARG cc_start: 0.2304 (mmt-90) cc_final: 0.1952 (tpp-160) REVERT: K 731 LYS cc_start: 0.2961 (tmmt) cc_final: 0.2375 (mttm) REVERT: K 793 ARG cc_start: 0.3311 (OUTLIER) cc_final: 0.2395 (ptt90) REVERT: K 908 MET cc_start: 0.2419 (tmm) cc_final: 0.1699 (ttt) REVERT: 4b 15 TYR cc_start: 0.4737 (m-80) cc_final: 0.4072 (m-10) REVERT: 4b 27 PHE cc_start: 0.3340 (m-10) cc_final: 0.2727 (m-80) REVERT: 4b 80 MET cc_start: 0.4092 (tpp) cc_final: 0.3302 (mpp) REVERT: 4A 469 MET cc_start: 0.2388 (ppp) cc_final: 0.2113 (ptm) REVERT: 4A 588 PRO cc_start: 0.6360 (Cg_exo) cc_final: 0.5907 (Cg_endo) REVERT: 5B 52 MET cc_start: 0.8237 (OUTLIER) cc_final: 0.7641 (ttt) REVERT: 5B 746 ASP cc_start: 0.6643 (OUTLIER) cc_final: 0.6414 (t0) REVERT: 5B 992 TYR cc_start: 0.8047 (OUTLIER) cc_final: 0.7738 (t80) REVERT: 5B 1013 GLU cc_start: 0.8333 (tp30) cc_final: 0.8086 (tm-30) REVERT: 5B 1863 HIS cc_start: 0.7382 (OUTLIER) cc_final: 0.7159 (p-80) REVERT: 5B 1988 MET cc_start: 0.3909 (ptp) cc_final: 0.3679 (ptp) REVERT: 5B 2013 ARG cc_start: 0.3529 (tpt170) cc_final: 0.2798 (mpt180) REVERT: 5B 2093 ASP cc_start: 0.3407 (OUTLIER) cc_final: 0.2616 (t0) REVERT: B1 558 ARG cc_start: 0.0458 (mmt180) cc_final: -0.0587 (mmt180) REVERT: B1 962 MET cc_start: 0.0299 (mtt) cc_final: -0.1318 (ptp) REVERT: B1 986 TYR cc_start: 0.4036 (t80) cc_final: 0.1507 (m-80) REVERT: B1 1157 TYR cc_start: -0.0387 (m-10) cc_final: -0.0635 (m-10) REVERT: B1 1231 MET cc_start: -0.0703 (mmm) cc_final: -0.2145 (mtp) outliers start: 301 outliers final: 243 residues processed: 1414 average time/residue: 1.2150 time to fit residues: 3067.9941 Evaluate side-chains 1408 residues out of total 13808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1139 time to evaluate : 10.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5O residue 77 ASN Chi-restraints excluded: chain 5O residue 209 ILE Chi-restraints excluded: chain 5O residue 261 VAL Chi-restraints excluded: chain 4B residue 228 ILE Chi-restraints excluded: chain 4B residue 234 ILE Chi-restraints excluded: chain 4B residue 314 GLU Chi-restraints excluded: chain 4B residue 396 THR Chi-restraints excluded: chain 4B residue 428 ASP Chi-restraints excluded: chain 4B residue 429 ASN Chi-restraints excluded: chain 4B residue 466 LEU Chi-restraints excluded: chain 4B residue 470 TYR Chi-restraints excluded: chain 4B residue 498 LEU Chi-restraints excluded: chain 4B residue 509 THR Chi-restraints excluded: chain 5e residue 48 ILE Chi-restraints excluded: chain 1K residue 50 ASP Chi-restraints excluded: chain 4C residue 146 LEU Chi-restraints excluded: chain 4C residue 251 LEU Chi-restraints excluded: chain 4C residue 267 VAL Chi-restraints excluded: chain 4C residue 283 LEU Chi-restraints excluded: chain 4C residue 299 CYS Chi-restraints excluded: chain 4C residue 313 GLU Chi-restraints excluded: chain 4C residue 383 ILE Chi-restraints excluded: chain 41 residue 15 VAL Chi-restraints excluded: chain 41 residue 16 THR Chi-restraints excluded: chain 41 residue 28 THR Chi-restraints excluded: chain 41 residue 29 ILE Chi-restraints excluded: chain 41 residue 35 SER Chi-restraints excluded: chain 41 residue 40 LEU Chi-restraints excluded: chain 41 residue 57 THR Chi-restraints excluded: chain 41 residue 76 LEU Chi-restraints excluded: chain R residue 392 VAL Chi-restraints excluded: chain R residue 439 MET Chi-restraints excluded: chain R residue 447 VAL Chi-restraints excluded: chain R residue 452 ILE Chi-restraints excluded: chain 1f residue 65 ARG Chi-restraints excluded: chain 22 residue 77 VAL Chi-restraints excluded: chain 22 residue 108 VAL Chi-restraints excluded: chain 67 residue 68 THR Chi-restraints excluded: chain 62 residue 81 LEU Chi-restraints excluded: chain 53 residue 44 SER Chi-restraints excluded: chain 53 residue 46 ILE Chi-restraints excluded: chain A2 residue 58 LEU Chi-restraints excluded: chain A2 residue 70 LEU Chi-restraints excluded: chain B2 residue 599 THR Chi-restraints excluded: chain B2 residue 619 MET Chi-restraints excluded: chain 2f residue 72 ILE Chi-restraints excluded: chain 5C residue 111 VAL Chi-restraints excluded: chain 5C residue 299 ILE Chi-restraints excluded: chain 5C residue 308 CYS Chi-restraints excluded: chain 5C residue 334 ILE Chi-restraints excluded: chain 5C residue 347 ILE Chi-restraints excluded: chain 5C residue 388 VAL Chi-restraints excluded: chain 5C residue 397 ASP Chi-restraints excluded: chain 5C residue 501 ILE Chi-restraints excluded: chain 5C residue 507 VAL Chi-restraints excluded: chain 5C residue 584 THR Chi-restraints excluded: chain 5C residue 587 VAL Chi-restraints excluded: chain 5C residue 592 VAL Chi-restraints excluded: chain 5C residue 634 GLU Chi-restraints excluded: chain 5C residue 707 ILE Chi-restraints excluded: chain 5C residue 783 LEU Chi-restraints excluded: chain 5C residue 801 LEU Chi-restraints excluded: chain 5C residue 856 HIS Chi-restraints excluded: chain 5C residue 917 VAL Chi-restraints excluded: chain 5C residue 944 SER Chi-restraints excluded: chain 5X residue 188 LEU Chi-restraints excluded: chain 5X residue 282 THR Chi-restraints excluded: chain 5X residue 664 ASP Chi-restraints excluded: chain 11 residue 50 ARG Chi-restraints excluded: chain 42 residue 42 VAL Chi-restraints excluded: chain 42 residue 77 VAL Chi-restraints excluded: chain 42 residue 97 SER Chi-restraints excluded: chain S residue 562 THR Chi-restraints excluded: chain S residue 716 THR Chi-restraints excluded: chain 5f residue 32 TYR Chi-restraints excluded: chain 5J residue 149 LEU Chi-restraints excluded: chain 5J residue 256 SER Chi-restraints excluded: chain 5J residue 267 VAL Chi-restraints excluded: chain 5J residue 281 ILE Chi-restraints excluded: chain 5J residue 452 VAL Chi-restraints excluded: chain 5J residue 473 LEU Chi-restraints excluded: chain 5J residue 619 TRP Chi-restraints excluded: chain 5J residue 646 LEU Chi-restraints excluded: chain 5J residue 732 TYR Chi-restraints excluded: chain 5J residue 743 THR Chi-restraints excluded: chain 5J residue 784 VAL Chi-restraints excluded: chain 5J residue 792 LEU Chi-restraints excluded: chain 5J residue 813 LEU Chi-restraints excluded: chain 5J residue 839 HIS Chi-restraints excluded: chain 51 residue 3 LEU Chi-restraints excluded: chain 51 residue 58 LEU Chi-restraints excluded: chain 4D residue 15 ASP Chi-restraints excluded: chain 4D residue 71 LEU Chi-restraints excluded: chain 4D residue 72 LEU Chi-restraints excluded: chain 4D residue 102 CYS Chi-restraints excluded: chain 4D residue 119 ILE Chi-restraints excluded: chain 63 residue 33 MET Chi-restraints excluded: chain 63 residue 57 VAL Chi-restraints excluded: chain 2b residue 66 VAL Chi-restraints excluded: chain 4f residue 19 VAL Chi-restraints excluded: chain B3 residue 25 THR Chi-restraints excluded: chain B3 residue 52 THR Chi-restraints excluded: chain B3 residue 68 PHE Chi-restraints excluded: chain B3 residue 87 ILE Chi-restraints excluded: chain B3 residue 105 GLU Chi-restraints excluded: chain B3 residue 130 VAL Chi-restraints excluded: chain B3 residue 171 VAL Chi-restraints excluded: chain B3 residue 285 MET Chi-restraints excluded: chain B3 residue 314 THR Chi-restraints excluded: chain B3 residue 363 HIS Chi-restraints excluded: chain B3 residue 506 LEU Chi-restraints excluded: chain B3 residue 610 VAL Chi-restraints excluded: chain B3 residue 870 ASN Chi-restraints excluded: chain B3 residue 913 LEU Chi-restraints excluded: chain B3 residue 943 THR Chi-restraints excluded: chain B3 residue 948 VAL Chi-restraints excluded: chain B3 residue 1033 VAL Chi-restraints excluded: chain B3 residue 1099 GLU Chi-restraints excluded: chain 23 residue 46 ILE Chi-restraints excluded: chain 23 residue 55 VAL Chi-restraints excluded: chain 23 residue 61 VAL Chi-restraints excluded: chain 23 residue 71 LEU Chi-restraints excluded: chain 23 residue 77 LEU Chi-restraints excluded: chain 5b residue 10 LEU Chi-restraints excluded: chain 5b residue 43 CYS Chi-restraints excluded: chain 68 residue 57 LEU Chi-restraints excluded: chain 43 residue 38 ASN Chi-restraints excluded: chain 1e residue 28 ARG Chi-restraints excluded: chain 1e residue 57 VAL Chi-restraints excluded: chain 5A residue 103 LEU Chi-restraints excluded: chain 5A residue 188 LEU Chi-restraints excluded: chain 5A residue 322 ASN Chi-restraints excluded: chain 5A residue 323 LEU Chi-restraints excluded: chain 5A residue 327 VAL Chi-restraints excluded: chain 5A residue 330 THR Chi-restraints excluded: chain 5A residue 490 VAL Chi-restraints excluded: chain 5A residue 550 VAL Chi-restraints excluded: chain 5A residue 551 LEU Chi-restraints excluded: chain 5A residue 680 HIS Chi-restraints excluded: chain 5A residue 771 VAL Chi-restraints excluded: chain 5A residue 871 TYR Chi-restraints excluded: chain 5A residue 903 SER Chi-restraints excluded: chain 5A residue 950 LEU Chi-restraints excluded: chain 5A residue 978 GLU Chi-restraints excluded: chain 5A residue 1021 ASP Chi-restraints excluded: chain 5A residue 1203 SER Chi-restraints excluded: chain 5A residue 1220 VAL Chi-restraints excluded: chain 5A residue 1315 VAL Chi-restraints excluded: chain 5A residue 1350 ILE Chi-restraints excluded: chain 5A residue 1365 ILE Chi-restraints excluded: chain 5A residue 1367 ASN Chi-restraints excluded: chain 5A residue 1385 VAL Chi-restraints excluded: chain 5A residue 1438 VAL Chi-restraints excluded: chain 5A residue 1539 SER Chi-restraints excluded: chain 5A residue 1557 LEU Chi-restraints excluded: chain 5A residue 1562 MET Chi-restraints excluded: chain 5A residue 1639 VAL Chi-restraints excluded: chain 5A residue 1767 ASN Chi-restraints excluded: chain 5A residue 1776 ILE Chi-restraints excluded: chain 5A residue 1779 PHE Chi-restraints excluded: chain 5A residue 1800 THR Chi-restraints excluded: chain 5A residue 1836 LEU Chi-restraints excluded: chain 5A residue 1849 ILE Chi-restraints excluded: chain 5A residue 1852 LEU Chi-restraints excluded: chain 5A residue 1883 VAL Chi-restraints excluded: chain 5A residue 1924 LEU Chi-restraints excluded: chain 5A residue 2150 GLN Chi-restraints excluded: chain 5A residue 2192 ASP Chi-restraints excluded: chain 5A residue 2210 LYS Chi-restraints excluded: chain 5A residue 2265 ASP Chi-restraints excluded: chain 5A residue 2284 MET Chi-restraints excluded: chain A3 residue 147 LEU Chi-restraints excluded: chain A3 residue 190 LEU Chi-restraints excluded: chain A3 residue 195 ASP Chi-restraints excluded: chain A3 residue 288 THR Chi-restraints excluded: chain A3 residue 458 LEU Chi-restraints excluded: chain U residue 178 ASN Chi-restraints excluded: chain U residue 235 ASP Chi-restraints excluded: chain U residue 338 THR Chi-restraints excluded: chain U residue 437 ASN Chi-restraints excluded: chain U residue 492 VAL Chi-restraints excluded: chain U residue 519 VAL Chi-restraints excluded: chain 2g residue 46 VAL Chi-restraints excluded: chain 2g residue 70 LEU Chi-restraints excluded: chain 5D residue 103 ASN Chi-restraints excluded: chain 52 residue 23 GLU Chi-restraints excluded: chain 52 residue 40 THR Chi-restraints excluded: chain 52 residue 66 VAL Chi-restraints excluded: chain 52 residue 90 VAL Chi-restraints excluded: chain 52 residue 109 VAL Chi-restraints excluded: chain 12 residue 68 GLU Chi-restraints excluded: chain 12 residue 90 VAL Chi-restraints excluded: chain 2e residue 20 LEU Chi-restraints excluded: chain 2e residue 39 VAL Chi-restraints excluded: chain 5g residue 55 ASN Chi-restraints excluded: chain 5g residue 61 VAL Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 753 LEU Chi-restraints excluded: chain K residue 777 VAL Chi-restraints excluded: chain K residue 793 ARG Chi-restraints excluded: chain K residue 946 MET Chi-restraints excluded: chain 4b residue 38 MET Chi-restraints excluded: chain 4A residue 580 ASN Chi-restraints excluded: chain 4A residue 597 LEU Chi-restraints excluded: chain 21 residue 46 THR Chi-restraints excluded: chain 21 residue 78 THR Chi-restraints excluded: chain 4g residue 61 VAL Chi-restraints excluded: chain 2A residue 2 VAL Chi-restraints excluded: chain 2A residue 14 GLN Chi-restraints excluded: chain 2A residue 66 LEU Chi-restraints excluded: chain 2A residue 70 LEU Chi-restraints excluded: chain 2A residue 71 VAL Chi-restraints excluded: chain 2A residue 102 GLU Chi-restraints excluded: chain 2A residue 106 LEU Chi-restraints excluded: chain 2A residue 115 LEU Chi-restraints excluded: chain 2A residue 120 ILE Chi-restraints excluded: chain 2A residue 139 VAL Chi-restraints excluded: chain 65 residue 72 ILE Chi-restraints excluded: chain 5B residue 52 MET Chi-restraints excluded: chain 5B residue 80 ASP Chi-restraints excluded: chain 5B residue 94 ILE Chi-restraints excluded: chain 5B residue 167 THR Chi-restraints excluded: chain 5B residue 180 THR Chi-restraints excluded: chain 5B residue 216 VAL Chi-restraints excluded: chain 5B residue 297 SER Chi-restraints excluded: chain 5B residue 488 LEU Chi-restraints excluded: chain 5B residue 495 THR Chi-restraints excluded: chain 5B residue 554 SER Chi-restraints excluded: chain 5B residue 609 VAL Chi-restraints excluded: chain 5B residue 623 ASP Chi-restraints excluded: chain 5B residue 645 ASP Chi-restraints excluded: chain 5B residue 698 ILE Chi-restraints excluded: chain 5B residue 708 VAL Chi-restraints excluded: chain 5B residue 746 ASP Chi-restraints excluded: chain 5B residue 826 VAL Chi-restraints excluded: chain 5B residue 915 ASP Chi-restraints excluded: chain 5B residue 992 TYR Chi-restraints excluded: chain 5B residue 1228 VAL Chi-restraints excluded: chain 5B residue 1251 LEU Chi-restraints excluded: chain 5B residue 1309 VAL Chi-restraints excluded: chain 5B residue 1380 THR Chi-restraints excluded: chain 5B residue 1428 THR Chi-restraints excluded: chain 5B residue 1597 LEU Chi-restraints excluded: chain 5B residue 1598 ILE Chi-restraints excluded: chain 5B residue 1602 GLU Chi-restraints excluded: chain 5B residue 1644 VAL Chi-restraints excluded: chain 5B residue 1709 SER Chi-restraints excluded: chain 5B residue 1726 SER Chi-restraints excluded: chain 5B residue 1729 ASP Chi-restraints excluded: chain 5B residue 1742 THR Chi-restraints excluded: chain 5B residue 1765 THR Chi-restraints excluded: chain 5B residue 1801 CYS Chi-restraints excluded: chain 5B residue 1837 ASN Chi-restraints excluded: chain 5B residue 1840 THR Chi-restraints excluded: chain 5B residue 1863 HIS Chi-restraints excluded: chain 5B residue 1949 VAL Chi-restraints excluded: chain 5B residue 2014 TYR Chi-restraints excluded: chain 5B residue 2067 VAL Chi-restraints excluded: chain 5B residue 2093 ASP Chi-restraints excluded: chain B1 residue 480 VAL Chi-restraints excluded: chain B1 residue 552 LEU Chi-restraints excluded: chain B1 residue 624 VAL Chi-restraints excluded: chain B1 residue 695 VAL Chi-restraints excluded: chain B1 residue 727 VAL Chi-restraints excluded: chain B1 residue 911 LEU Chi-restraints excluded: chain B1 residue 982 LEU Chi-restraints excluded: chain B1 residue 1065 LEU Chi-restraints excluded: chain B1 residue 1092 ASP Chi-restraints excluded: chain B1 residue 1187 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1587 random chunks: chunk 771 optimal weight: 30.0000 chunk 1000 optimal weight: 2.9990 chunk 1341 optimal weight: 7.9990 chunk 385 optimal weight: 10.0000 chunk 1160 optimal weight: 30.0000 chunk 185 optimal weight: 1.9990 chunk 349 optimal weight: 0.5980 chunk 1261 optimal weight: 30.0000 chunk 527 optimal weight: 9.9990 chunk 1294 optimal weight: 40.0000 chunk 159 optimal weight: 4.9990 overall best weight: 3.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 5O 253 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5O 282 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 13 16 HIS 4B 267 HIS ** 4B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5e 38 GLN ** 5e 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5e 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4C 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 41 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5C 366 GLN 5C 523 GLN ** 42 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5J 839 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5J 842 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4f 68 ASN ** B3 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 796 ASN 5A 542 ASN ** 5A 561 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5A1209 HIS 5A1466 ASN 5A1527 ASN ** A3 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 506 HIS ** 5D 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 52 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 726 GLN ** 4A 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4A 515 ASN ** 4A 591 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 65 78 ASN 5B 511 ASN ** 5B 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 967 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 968 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B 999 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1659 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B1947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B2016 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5B2058 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 903 GLN B11007 HIS ** B11256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4848 r_free = 0.4848 target = 0.247107 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.4624 r_free = 0.4624 target = 0.226673 restraints weight = 391098.714| |-----------------------------------------------------------------------------| r_work (start): 0.4624 rms_B_bonded: 1.91 r_work: 0.4421 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work: 0.4392 rms_B_bonded: 3.77 restraints_weight: 0.2500 r_work (final): 0.4392 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.4387 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.4387 r_free = 0.4387 target_work(ls_wunit_k1) = 0.206 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.4387 r_free = 0.4387 target_work(ls_wunit_k1) = 0.206 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 24 | |-----------------------------------------------------------------------------| r_final: 0.4387 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5901 moved from start: 0.5394 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.110 141410 Z= 0.319 Angle : 0.661 13.703 193759 Z= 0.334 Chirality : 0.045 0.269 21995 Planarity : 0.005 0.145 22793 Dihedral : 15.360 178.417 25856 Min Nonbonded Distance : 1.853 Molprobity Statistics. All-atom Clashscore : 16.20 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.05 % Favored : 94.89 % Rotamer: Outliers : 2.32 % Allowed : 20.05 % Favored : 77.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 0.14 % 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: -0.47 (0.07), residues: 15350 helix: 0.75 (0.07), residues: 5870 sheet: -0.47 (0.10), residues: 2805 loop : -1.15 (0.08), residues: 6675 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP5J 712 HIS 0.077 0.001 HIS5J 839 PHE 0.049 0.002 PHE5A1379 TYR 0.037 0.002 TYR5J 732 ARG 0.011 0.001 ARG43 64 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 50756.18 seconds wall clock time: 879 minutes 5.77 seconds (52745.77 seconds total)