Starting phenix.real_space_refine on Sat Sep 28 06:52:12 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8d6x_27225/09_2024/8d6x_27225.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8d6x_27225/09_2024/8d6x_27225.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8d6x_27225/09_2024/8d6x_27225.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8d6x_27225/09_2024/8d6x_27225.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8d6x_27225/09_2024/8d6x_27225.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8d6x_27225/09_2024/8d6x_27225.cif" } resolution = 3.2 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= -0.122 sd= 1.501 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: 4 Type Number sf(0) Gaussians S 178 5.16 5 C 42947 2.51 5 N 12014 2.21 5 O 13223 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 25 residue(s): 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 68362 Number of models: 1 Model: "" Number of chains: 41 Chain: "A" Number of atoms: 3650 Number of conformers: 1 Conformer: "" Number of residues, atoms: 466, 3650 Classifications: {'peptide': 466} Link IDs: {'PTRANS': 22, 'TRANS': 443} Chain breaks: 3 Chain: "B" Number of atoms: 3719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 476, 3719 Classifications: {'peptide': 476} Link IDs: {'PTRANS': 22, 'TRANS': 453} Chain breaks: 1 Chain: "C" Number of atoms: 3629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 464, 3629 Classifications: {'peptide': 464} Link IDs: {'PTRANS': 22, 'TRANS': 441} Chain breaks: 2 Chain: "D" Number of atoms: 3542 Number of conformers: 1 Conformer: "" Number of residues, atoms: 452, 3542 Classifications: {'peptide': 452} Link IDs: {'PTRANS': 22, 'TRANS': 429} Chain breaks: 3 Chain: "E" Number of atoms: 3719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 476, 3719 Classifications: {'peptide': 476} Link IDs: {'PTRANS': 22, 'TRANS': 453} Chain breaks: 1 Chain: "F" Number of atoms: 3723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 477, 3723 Classifications: {'peptide': 477} Link IDs: {'PTRANS': 22, 'TRANS': 454} Chain breaks: 1 Chain: "k" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "l" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "m" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "n" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "o" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "G" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "H" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "I" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "J" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "K" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "L" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "M" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "N" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Chain: "P" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "Q" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "R" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "S" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "T" Number of atoms: 1636 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1636 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 214} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "U" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "V" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "W" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "X" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "Y" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "Z" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "a" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "b" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "c" Number of atoms: 1638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1638 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "d" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 34 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Link IDs: {'TRANS': 3} Chain: "e" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 34 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Link IDs: {'TRANS': 3} Chain: "f" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 34 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Link IDs: {'TRANS': 3} Chain: "g" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 34 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Link IDs: {'TRANS': 3} Chain: "h" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 34 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Link IDs: {'TRANS': 3} Chain: "i" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 34 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Link IDs: {'TRANS': 3} Chain: "j" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 34 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Link IDs: {'TRANS': 3} Chain: "O" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1658 Classifications: {'peptide': 215} Link IDs: {'PTRANS': 7, 'TRANS': 207} Chain breaks: 1 Time building chain proxies: 30.54, per 1000 atoms: 0.45 Number of scatterers: 68362 At special positions: 0 Unit cell: (151.536, 160.72, 298.48, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 178 16.00 O 13223 8.00 N 12014 7.00 C 42947 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 13.08 Conformation dependent library (CDL) restraints added in 6.8 seconds 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16392 Finding SS restraints... Secondary structure from input PDB file: 298 helices and 88 sheets defined 44.4% alpha, 18.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.81 Creating SS restraints... Processing helix chain 'A' and resid 237 through 243 removed outlier: 3.507A pdb=" N LEU A 241 " --> pdb=" O GLU A 237 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N VAL A 242 " --> pdb=" O VAL A 238 " (cutoff:3.500A) Processing helix chain 'A' and resid 258 through 274 removed outlier: 4.465A pdb=" N LEU A 270 " --> pdb=" O ASP A 266 " (cutoff:3.500A) Proline residue: A 271 - end of helix Processing helix chain 'A' and resid 274 through 281 removed outlier: 3.856A pdb=" N TYR A 278 " --> pdb=" O HIS A 274 " (cutoff:3.500A) Processing helix chain 'A' and resid 298 through 318 Processing helix chain 'A' and resid 335 through 338 removed outlier: 3.557A pdb=" N LEU A 338 " --> pdb=" O PRO A 335 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 335 through 338' Processing helix chain 'A' and resid 344 through 362 removed outlier: 3.914A pdb=" N ILE A 349 " --> pdb=" O THR A 345 " (cutoff:3.500A) Processing helix chain 'A' and resid 389 through 404 removed outlier: 4.133A pdb=" N VAL A 393 " --> pdb=" O GLU A 389 " (cutoff:3.500A) Proline residue: A 394 - end of helix Processing helix chain 'A' and resid 441 through 453 Processing helix chain 'A' and resid 460 through 466 removed outlier: 3.712A pdb=" N GLU A 466 " --> pdb=" O ASP A 462 " (cutoff:3.500A) Processing helix chain 'A' and resid 471 through 488 Processing helix chain 'A' and resid 490 through 492 No H-bonds generated for 'chain 'A' and resid 490 through 492' Processing helix chain 'A' and resid 511 through 514 Processing helix chain 'A' and resid 515 through 537 Processing helix chain 'A' and resid 543 through 558 removed outlier: 3.848A pdb=" N LEU A 547 " --> pdb=" O ARG A 543 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N VAL A 552 " --> pdb=" O LEU A 548 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 565 removed outlier: 4.375A pdb=" N THR A 564 " --> pdb=" O LEU A 561 " (cutoff:3.500A) Processing helix chain 'A' and resid 566 through 578 Processing helix chain 'B' and resid 131 through 135 Processing helix chain 'B' and resid 236 through 240 Processing helix chain 'B' and resid 250 through 254 Processing helix chain 'B' and resid 258 through 274 removed outlier: 3.678A pdb=" N GLU B 262 " --> pdb=" O SER B 258 " (cutoff:3.500A) Proline residue: B 271 - end of helix Processing helix chain 'B' and resid 274 through 281 Processing helix chain 'B' and resid 298 through 318 Processing helix chain 'B' and resid 334 through 338 removed outlier: 3.928A pdb=" N LEU B 337 " --> pdb=" O GLY B 334 " (cutoff:3.500A) Processing helix chain 'B' and resid 343 through 360 Processing helix chain 'B' and resid 391 through 401 Processing helix chain 'B' and resid 441 through 453 Processing helix chain 'B' and resid 460 through 467 removed outlier: 3.544A pdb=" N PHE B 467 " --> pdb=" O ASP B 463 " (cutoff:3.500A) Processing helix chain 'B' and resid 470 through 488 Processing helix chain 'B' and resid 490 through 492 No H-bonds generated for 'chain 'B' and resid 490 through 492' Processing helix chain 'B' and resid 511 through 514 removed outlier: 3.597A pdb=" N ASN B 514 " --> pdb=" O LYS B 511 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 511 through 514' Processing helix chain 'B' and resid 515 through 537 Processing helix chain 'B' and resid 543 through 559 Processing helix chain 'B' and resid 567 through 578 Processing helix chain 'C' and resid 236 through 242 removed outlier: 4.146A pdb=" N ASP C 240 " --> pdb=" O ALA C 236 " (cutoff:3.500A) Processing helix chain 'C' and resid 257 through 274 removed outlier: 5.124A pdb=" N LEU C 270 " --> pdb=" O ASP C 266 " (cutoff:3.500A) Proline residue: C 271 - end of helix Processing helix chain 'C' and resid 274 through 281 Processing helix chain 'C' and resid 298 through 314 Processing helix chain 'C' and resid 343 through 361 Processing helix chain 'C' and resid 388 through 401 removed outlier: 3.653A pdb=" N VAL C 393 " --> pdb=" O GLU C 389 " (cutoff:3.500A) Proline residue: C 394 - end of helix Processing helix chain 'C' and resid 422 through 427 removed outlier: 3.502A pdb=" N LEU C 426 " --> pdb=" O ASP C 422 " (cutoff:3.500A) Processing helix chain 'C' and resid 441 through 453 Processing helix chain 'C' and resid 460 through 467 Processing helix chain 'C' and resid 470 through 487 Processing helix chain 'C' and resid 490 through 492 No H-bonds generated for 'chain 'C' and resid 490 through 492' Processing helix chain 'C' and resid 511 through 513 No H-bonds generated for 'chain 'C' and resid 511 through 513' Processing helix chain 'C' and resid 515 through 538 Processing helix chain 'C' and resid 543 through 554 removed outlier: 3.750A pdb=" N LEU C 547 " --> pdb=" O ARG C 543 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N VAL C 552 " --> pdb=" O LEU C 548 " (cutoff:3.500A) Processing helix chain 'C' and resid 566 through 578 removed outlier: 3.667A pdb=" N TRP C 570 " --> pdb=" O ASN C 566 " (cutoff:3.500A) Processing helix chain 'D' and resid 238 through 242 removed outlier: 4.052A pdb=" N VAL D 242 " --> pdb=" O GLU D 239 " (cutoff:3.500A) Processing helix chain 'D' and resid 257 through 268 Processing helix chain 'D' and resid 268 through 274 Processing helix chain 'D' and resid 274 through 281 Processing helix chain 'D' and resid 300 through 314 Processing helix chain 'D' and resid 334 through 338 removed outlier: 3.531A pdb=" N LEU D 338 " --> pdb=" O GLY D 334 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 334 through 338' Processing helix chain 'D' and resid 343 through 361 removed outlier: 3.822A pdb=" N ARG D 347 " --> pdb=" O GLY D 343 " (cutoff:3.500A) Processing helix chain 'D' and resid 373 through 376 Processing helix chain 'D' and resid 392 through 403 Processing helix chain 'D' and resid 422 through 427 Processing helix chain 'D' and resid 441 through 453 Processing helix chain 'D' and resid 460 through 466 removed outlier: 4.316A pdb=" N GLU D 466 " --> pdb=" O ASP D 462 " (cutoff:3.500A) Processing helix chain 'D' and resid 470 through 487 Processing helix chain 'D' and resid 490 through 494 Processing helix chain 'D' and resid 515 through 537 Processing helix chain 'D' and resid 543 through 559 removed outlier: 3.508A pdb=" N LEU D 547 " --> pdb=" O ARG D 543 " (cutoff:3.500A) Processing helix chain 'D' and resid 569 through 578 Processing helix chain 'E' and resid 236 through 243 removed outlier: 4.216A pdb=" N ASP E 240 " --> pdb=" O ALA E 236 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU E 243 " --> pdb=" O GLU E 239 " (cutoff:3.500A) Processing helix chain 'E' and resid 250 through 254 removed outlier: 3.522A pdb=" N ILE E 254 " --> pdb=" O TYR E 251 " (cutoff:3.500A) Processing helix chain 'E' and resid 258 through 269 Processing helix chain 'E' and resid 269 through 274 Processing helix chain 'E' and resid 274 through 281 Processing helix chain 'E' and resid 298 through 318 removed outlier: 3.820A pdb=" N ALA E 307 " --> pdb=" O ALA E 303 " (cutoff:3.500A) Processing helix chain 'E' and resid 321 through 328 removed outlier: 3.676A pdb=" N ALA E 325 " --> pdb=" O ASP E 321 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N TYR E 328 " --> pdb=" O GLU E 324 " (cutoff:3.500A) Processing helix chain 'E' and resid 334 through 338 removed outlier: 3.865A pdb=" N LEU E 337 " --> pdb=" O GLY E 334 " (cutoff:3.500A) Processing helix chain 'E' and resid 343 through 360 Processing helix chain 'E' and resid 388 through 401 Proline residue: E 394 - end of helix Processing helix chain 'E' and resid 441 through 453 Processing helix chain 'E' and resid 460 through 466 removed outlier: 3.821A pdb=" N GLU E 466 " --> pdb=" O ASP E 462 " (cutoff:3.500A) Processing helix chain 'E' and resid 470 through 487 Processing helix chain 'E' and resid 490 through 492 No H-bonds generated for 'chain 'E' and resid 490 through 492' Processing helix chain 'E' and resid 515 through 537 Processing helix chain 'E' and resid 543 through 558 Processing helix chain 'E' and resid 569 through 578 removed outlier: 3.919A pdb=" N ILE E 573 " --> pdb=" O ASP E 569 " (cutoff:3.500A) Processing helix chain 'F' and resid 190 through 193 Processing helix chain 'F' and resid 250 through 254 Processing helix chain 'F' and resid 257 through 274 removed outlier: 4.251A pdb=" N LEU F 270 " --> pdb=" O ASP F 266 " (cutoff:3.500A) Proline residue: F 271 - end of helix Processing helix chain 'F' and resid 274 through 281 removed outlier: 3.930A pdb=" N TYR F 278 " --> pdb=" O HIS F 274 " (cutoff:3.500A) Processing helix chain 'F' and resid 299 through 317 Processing helix chain 'F' and resid 323 through 328 removed outlier: 3.672A pdb=" N TYR F 328 " --> pdb=" O GLU F 324 " (cutoff:3.500A) Processing helix chain 'F' and resid 334 through 338 Processing helix chain 'F' and resid 344 through 360 Processing helix chain 'F' and resid 388 through 400 Proline residue: F 394 - end of helix Processing helix chain 'F' and resid 422 through 427 removed outlier: 3.831A pdb=" N LEU F 426 " --> pdb=" O ASP F 422 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG F 427 " --> pdb=" O PRO F 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 422 through 427' Processing helix chain 'F' and resid 441 through 453 Processing helix chain 'F' and resid 460 through 466 removed outlier: 4.074A pdb=" N GLU F 466 " --> pdb=" O ASP F 462 " (cutoff:3.500A) Processing helix chain 'F' and resid 470 through 487 Processing helix chain 'F' and resid 511 through 514 removed outlier: 3.582A pdb=" N ASN F 514 " --> pdb=" O LYS F 511 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 511 through 514' Processing helix chain 'F' and resid 515 through 537 Processing helix chain 'F' and resid 543 through 558 Processing helix chain 'F' and resid 569 through 578 removed outlier: 4.399A pdb=" N GLY F 575 " --> pdb=" O ALA F 571 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N LYS F 576 " --> pdb=" O ARG F 572 " (cutoff:3.500A) Processing helix chain 'k' and resid 9 through 26 Processing helix chain 'k' and resid 67 through 89 Processing helix chain 'k' and resid 90 through 94 Processing helix chain 'k' and resid 95 through 113 removed outlier: 3.518A pdb=" N LEU k 99 " --> pdb=" O THR k 95 " (cutoff:3.500A) Processing helix chain 'k' and resid 159 through 171 removed outlier: 4.330A pdb=" N ILE k 163 " --> pdb=" O THR k 159 " (cutoff:3.500A) Processing helix chain 'k' and resid 176 through 190 removed outlier: 3.667A pdb=" N ALA k 190 " --> pdb=" O ALA k 186 " (cutoff:3.500A) Processing helix chain 'k' and resid 227 through 234 Processing helix chain 'l' and resid 9 through 26 Processing helix chain 'l' and resid 67 through 89 Processing helix chain 'l' and resid 95 through 114 Processing helix chain 'l' and resid 159 through 171 removed outlier: 4.156A pdb=" N ILE l 163 " --> pdb=" O THR l 159 " (cutoff:3.500A) Processing helix chain 'l' and resid 176 through 190 Processing helix chain 'l' and resid 227 through 233 Processing helix chain 'm' and resid 9 through 26 Processing helix chain 'm' and resid 67 through 89 Processing helix chain 'm' and resid 90 through 94 Processing helix chain 'm' and resid 95 through 114 Processing helix chain 'm' and resid 159 through 171 removed outlier: 4.459A pdb=" N ILE m 163 " --> pdb=" O THR m 159 " (cutoff:3.500A) Processing helix chain 'm' and resid 176 through 190 removed outlier: 3.718A pdb=" N ALA m 190 " --> pdb=" O ALA m 186 " (cutoff:3.500A) Processing helix chain 'm' and resid 227 through 234 Processing helix chain 'n' and resid 9 through 26 Processing helix chain 'n' and resid 67 through 89 Processing helix chain 'n' and resid 95 through 114 Processing helix chain 'n' and resid 159 through 171 removed outlier: 4.342A pdb=" N ILE n 163 " --> pdb=" O THR n 159 " (cutoff:3.500A) Processing helix chain 'n' and resid 176 through 190 removed outlier: 3.609A pdb=" N ALA n 190 " --> pdb=" O ALA n 186 " (cutoff:3.500A) Processing helix chain 'n' and resid 227 through 234 Processing helix chain 'o' and resid 9 through 26 Processing helix chain 'o' and resid 67 through 89 Processing helix chain 'o' and resid 90 through 94 Processing helix chain 'o' and resid 95 through 114 Processing helix chain 'o' and resid 159 through 171 removed outlier: 4.062A pdb=" N ILE o 163 " --> pdb=" O THR o 159 " (cutoff:3.500A) Processing helix chain 'o' and resid 176 through 190 removed outlier: 3.650A pdb=" N ALA o 190 " --> pdb=" O ALA o 186 " (cutoff:3.500A) Processing helix chain 'o' and resid 227 through 234 Processing helix chain 'G' and resid 9 through 26 Processing helix chain 'G' and resid 67 through 89 Processing helix chain 'G' and resid 90 through 94 Processing helix chain 'G' and resid 95 through 114 Processing helix chain 'G' and resid 159 through 171 removed outlier: 4.287A pdb=" N ILE G 163 " --> pdb=" O THR G 159 " (cutoff:3.500A) Processing helix chain 'G' and resid 176 through 190 Processing helix chain 'G' and resid 227 through 234 Processing helix chain 'H' and resid 9 through 26 Processing helix chain 'H' and resid 67 through 89 Processing helix chain 'H' and resid 95 through 114 Processing helix chain 'H' and resid 159 through 171 removed outlier: 3.984A pdb=" N ILE H 163 " --> pdb=" O THR H 159 " (cutoff:3.500A) Processing helix chain 'H' and resid 176 through 190 removed outlier: 3.618A pdb=" N ALA H 190 " --> pdb=" O ALA H 186 " (cutoff:3.500A) Processing helix chain 'H' and resid 227 through 234 Processing helix chain 'I' and resid 9 through 26 Processing helix chain 'I' and resid 67 through 89 Processing helix chain 'I' and resid 95 through 113 Processing helix chain 'I' and resid 159 through 171 removed outlier: 3.910A pdb=" N ILE I 163 " --> pdb=" O THR I 159 " (cutoff:3.500A) Processing helix chain 'I' and resid 176 through 190 removed outlier: 3.811A pdb=" N ALA I 190 " --> pdb=" O ALA I 186 " (cutoff:3.500A) Processing helix chain 'I' and resid 227 through 234 Processing helix chain 'J' and resid 9 through 26 Processing helix chain 'J' and resid 67 through 89 removed outlier: 3.590A pdb=" N PHE J 71 " --> pdb=" O LYS J 67 " (cutoff:3.500A) Processing helix chain 'J' and resid 90 through 94 Processing helix chain 'J' and resid 95 through 114 removed outlier: 3.555A pdb=" N LEU J 99 " --> pdb=" O THR J 95 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLN J 114 " --> pdb=" O ILE J 110 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 171 removed outlier: 4.191A pdb=" N ILE J 163 " --> pdb=" O THR J 159 " (cutoff:3.500A) Processing helix chain 'J' and resid 176 through 190 Processing helix chain 'J' and resid 226 through 234 removed outlier: 3.684A pdb=" N LEU J 230 " --> pdb=" O THR J 226 " (cutoff:3.500A) Processing helix chain 'K' and resid 9 through 26 Processing helix chain 'K' and resid 67 through 89 removed outlier: 3.572A pdb=" N PHE K 71 " --> pdb=" O LYS K 67 " (cutoff:3.500A) Processing helix chain 'K' and resid 95 through 114 Processing helix chain 'K' and resid 159 through 171 removed outlier: 4.592A pdb=" N ILE K 163 " --> pdb=" O THR K 159 " (cutoff:3.500A) Processing helix chain 'K' and resid 176 through 190 Processing helix chain 'K' and resid 226 through 234 removed outlier: 3.522A pdb=" N LEU K 230 " --> pdb=" O THR K 226 " (cutoff:3.500A) Processing helix chain 'L' and resid 9 through 26 Processing helix chain 'L' and resid 67 through 89 Processing helix chain 'L' and resid 90 through 94 Processing helix chain 'L' and resid 95 through 114 Processing helix chain 'L' and resid 159 through 171 removed outlier: 4.532A pdb=" N ILE L 163 " --> pdb=" O THR L 159 " (cutoff:3.500A) Processing helix chain 'L' and resid 176 through 190 Processing helix chain 'L' and resid 227 through 234 Processing helix chain 'M' and resid 9 through 26 Processing helix chain 'M' and resid 67 through 89 Processing helix chain 'M' and resid 95 through 114 removed outlier: 3.513A pdb=" N LEU M 99 " --> pdb=" O THR M 95 " (cutoff:3.500A) Processing helix chain 'M' and resid 160 through 171 Processing helix chain 'M' and resid 176 through 190 Processing helix chain 'M' and resid 226 through 234 Processing helix chain 'N' and resid 9 through 26 Processing helix chain 'N' and resid 67 through 89 removed outlier: 3.511A pdb=" N PHE N 71 " --> pdb=" O LYS N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 90 through 94 Processing helix chain 'N' and resid 95 through 114 Processing helix chain 'N' and resid 160 through 171 Processing helix chain 'N' and resid 176 through 190 Processing helix chain 'N' and resid 227 through 234 Processing helix chain 'P' and resid 348 through 371 Processing helix chain 'P' and resid 375 through 390 Processing helix chain 'P' and resid 390 through 395 Processing helix chain 'P' and resid 413 through 416 Processing helix chain 'P' and resid 442 through 454 removed outlier: 3.696A pdb=" N LYS P 452 " --> pdb=" O SER P 448 " (cutoff:3.500A) Processing helix chain 'P' and resid 455 through 457 No H-bonds generated for 'chain 'P' and resid 455 through 457' Processing helix chain 'P' and resid 459 through 478 Processing helix chain 'P' and resid 506 through 522 Processing helix chain 'Q' and resid 348 through 371 Processing helix chain 'Q' and resid 375 through 390 Processing helix chain 'Q' and resid 390 through 396 removed outlier: 3.722A pdb=" N GLN Q 396 " --> pdb=" O ALA Q 392 " (cutoff:3.500A) Processing helix chain 'Q' and resid 442 through 454 removed outlier: 3.563A pdb=" N LYS Q 452 " --> pdb=" O SER Q 448 " (cutoff:3.500A) Processing helix chain 'Q' and resid 455 through 457 No H-bonds generated for 'chain 'Q' and resid 455 through 457' Processing helix chain 'Q' and resid 459 through 478 Processing helix chain 'Q' and resid 506 through 522 removed outlier: 3.698A pdb=" N ILE Q 510 " --> pdb=" O PRO Q 506 " (cutoff:3.500A) Processing helix chain 'R' and resid 348 through 371 Processing helix chain 'R' and resid 375 through 390 Processing helix chain 'R' and resid 390 through 395 Processing helix chain 'R' and resid 413 through 416 Processing helix chain 'R' and resid 442 through 454 removed outlier: 3.772A pdb=" N LYS R 452 " --> pdb=" O SER R 448 " (cutoff:3.500A) Processing helix chain 'R' and resid 455 through 457 No H-bonds generated for 'chain 'R' and resid 455 through 457' Processing helix chain 'R' and resid 459 through 478 Processing helix chain 'R' and resid 506 through 522 Processing helix chain 'S' and resid 348 through 371 Processing helix chain 'S' and resid 375 through 390 Processing helix chain 'S' and resid 390 through 397 Processing helix chain 'S' and resid 413 through 416 Processing helix chain 'S' and resid 442 through 454 removed outlier: 3.582A pdb=" N LYS S 452 " --> pdb=" O SER S 448 " (cutoff:3.500A) Processing helix chain 'S' and resid 455 through 457 No H-bonds generated for 'chain 'S' and resid 455 through 457' Processing helix chain 'S' and resid 459 through 478 Processing helix chain 'S' and resid 506 through 522 Processing helix chain 'T' and resid 348 through 371 Processing helix chain 'T' and resid 375 through 390 Processing helix chain 'T' and resid 390 through 396 removed outlier: 3.770A pdb=" N GLN T 396 " --> pdb=" O ALA T 392 " (cutoff:3.500A) Processing helix chain 'T' and resid 413 through 416 Processing helix chain 'T' and resid 442 through 454 removed outlier: 3.841A pdb=" N LYS T 452 " --> pdb=" O SER T 448 " (cutoff:3.500A) Processing helix chain 'T' and resid 455 through 457 No H-bonds generated for 'chain 'T' and resid 455 through 457' Processing helix chain 'T' and resid 459 through 478 Processing helix chain 'T' and resid 506 through 522 Processing helix chain 'U' and resid 348 through 371 Processing helix chain 'U' and resid 375 through 390 Processing helix chain 'U' and resid 390 through 396 removed outlier: 3.529A pdb=" N GLN U 396 " --> pdb=" O ALA U 392 " (cutoff:3.500A) Processing helix chain 'U' and resid 413 through 416 Processing helix chain 'U' and resid 442 through 454 removed outlier: 3.704A pdb=" N LYS U 452 " --> pdb=" O SER U 448 " (cutoff:3.500A) Processing helix chain 'U' and resid 459 through 478 Processing helix chain 'U' and resid 506 through 522 Processing helix chain 'V' and resid 348 through 371 Processing helix chain 'V' and resid 375 through 390 Processing helix chain 'V' and resid 390 through 397 removed outlier: 3.870A pdb=" N GLN V 396 " --> pdb=" O ALA V 392 " (cutoff:3.500A) Processing helix chain 'V' and resid 413 through 416 Processing helix chain 'V' and resid 442 through 454 removed outlier: 4.456A pdb=" N LYS V 452 " --> pdb=" O SER V 448 " (cutoff:3.500A) Processing helix chain 'V' and resid 455 through 457 No H-bonds generated for 'chain 'V' and resid 455 through 457' Processing helix chain 'V' and resid 459 through 478 Processing helix chain 'V' and resid 506 through 522 Processing helix chain 'W' and resid 348 through 371 Processing helix chain 'W' and resid 375 through 390 Processing helix chain 'W' and resid 390 through 395 Processing helix chain 'W' and resid 413 through 416 Processing helix chain 'W' and resid 442 through 454 removed outlier: 4.268A pdb=" N LYS W 452 " --> pdb=" O SER W 448 " (cutoff:3.500A) Processing helix chain 'W' and resid 455 through 457 No H-bonds generated for 'chain 'W' and resid 455 through 457' Processing helix chain 'W' and resid 459 through 478 Processing helix chain 'W' and resid 506 through 522 Processing helix chain 'X' and resid 348 through 371 Processing helix chain 'X' and resid 375 through 390 Processing helix chain 'X' and resid 390 through 395 Processing helix chain 'X' and resid 413 through 416 Processing helix chain 'X' and resid 442 through 454 removed outlier: 3.732A pdb=" N LYS X 452 " --> pdb=" O SER X 448 " (cutoff:3.500A) Processing helix chain 'X' and resid 459 through 478 Processing helix chain 'X' and resid 506 through 522 Processing helix chain 'Y' and resid 348 through 371 Processing helix chain 'Y' and resid 375 through 390 Processing helix chain 'Y' and resid 390 through 396 Processing helix chain 'Y' and resid 413 through 416 Processing helix chain 'Y' and resid 442 through 454 removed outlier: 3.633A pdb=" N LYS Y 452 " --> pdb=" O SER Y 448 " (cutoff:3.500A) Processing helix chain 'Y' and resid 455 through 457 No H-bonds generated for 'chain 'Y' and resid 455 through 457' Processing helix chain 'Y' and resid 459 through 478 Processing helix chain 'Y' and resid 506 through 522 Processing helix chain 'Z' and resid 348 through 371 Processing helix chain 'Z' and resid 375 through 390 Processing helix chain 'Z' and resid 390 through 397 Processing helix chain 'Z' and resid 413 through 416 Processing helix chain 'Z' and resid 442 through 454 removed outlier: 3.557A pdb=" N LYS Z 452 " --> pdb=" O SER Z 448 " (cutoff:3.500A) Processing helix chain 'Z' and resid 455 through 457 No H-bonds generated for 'chain 'Z' and resid 455 through 457' Processing helix chain 'Z' and resid 459 through 478 Processing helix chain 'Z' and resid 506 through 522 Processing helix chain 'a' and resid 348 through 371 Processing helix chain 'a' and resid 375 through 390 Processing helix chain 'a' and resid 390 through 395 Processing helix chain 'a' and resid 413 through 416 Processing helix chain 'a' and resid 442 through 454 removed outlier: 3.503A pdb=" N LYS a 452 " --> pdb=" O SER a 448 " (cutoff:3.500A) Processing helix chain 'a' and resid 455 through 457 No H-bonds generated for 'chain 'a' and resid 455 through 457' Processing helix chain 'a' and resid 459 through 478 Processing helix chain 'a' and resid 506 through 522 Processing helix chain 'b' and resid 348 through 371 Processing helix chain 'b' and resid 375 through 390 Processing helix chain 'b' and resid 390 through 395 Processing helix chain 'b' and resid 413 through 416 Processing helix chain 'b' and resid 442 through 454 removed outlier: 3.507A pdb=" N LYS b 452 " --> pdb=" O SER b 448 " (cutoff:3.500A) Processing helix chain 'b' and resid 455 through 457 No H-bonds generated for 'chain 'b' and resid 455 through 457' Processing helix chain 'b' and resid 459 through 478 Processing helix chain 'b' and resid 506 through 522 Processing helix chain 'c' and resid 348 through 371 Processing helix chain 'c' and resid 375 through 390 Processing helix chain 'c' and resid 390 through 395 Processing helix chain 'c' and resid 442 through 454 Processing helix chain 'c' and resid 459 through 478 Processing helix chain 'c' and resid 506 through 522 Processing helix chain 'O' and resid 9 through 26 Processing helix chain 'O' and resid 67 through 89 Processing helix chain 'O' and resid 90 through 94 Processing helix chain 'O' and resid 95 through 113 Processing helix chain 'O' and resid 159 through 171 removed outlier: 4.747A pdb=" N ILE O 163 " --> pdb=" O THR O 159 " (cutoff:3.500A) Processing helix chain 'O' and resid 176 through 190 Processing helix chain 'O' and resid 226 through 234 Processing sheet with id=AA1, first strand: chain 'A' and resid 120 through 125 removed outlier: 7.149A pdb=" N THR A 112 " --> pdb=" O THR A 107 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N THR A 107 " --> pdb=" O THR A 112 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N ASP A 114 " --> pdb=" O LEU A 105 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLU A 151 " --> pdb=" O ARG A 142 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 160 through 167 removed outlier: 6.986A pdb=" N LEU A 175 " --> pdb=" O ARG A 165 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N ILE A 167 " --> pdb=" O ARG A 173 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N ARG A 173 " --> pdb=" O ILE A 167 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 183 through 188 current: chain 'A' and resid 228 through 232 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 228 through 232 current: chain 'C' and resid 173 through 177 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 183 through 188 current: chain 'C' and resid 228 through 233 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 228 through 233 current: chain 'D' and resid 173 through 177 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 183 through 188 current: chain 'D' and resid 228 through 233 Processing sheet with id=AA3, first strand: chain 'A' and resid 330 through 333 removed outlier: 6.735A pdb=" N LEU A 330 " --> pdb=" O PHE A 369 " (cutoff:3.500A) removed outlier: 7.142A pdb=" N ASP A 371 " --> pdb=" O LEU A 330 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N ILE A 332 " --> pdb=" O ASP A 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA A 414 " --> pdb=" O PHE A 370 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N GLY A 288 " --> pdb=" O VAL A 433 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ILE A 435 " --> pdb=" O GLY A 288 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LEU A 290 " --> pdb=" O ILE A 435 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 506 through 509 removed outlier: 3.901A pdb=" N LEU A 496 " --> pdb=" O MET A 508 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N TYR A 583 " --> pdb=" O THR A 499 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 99 through 107 removed outlier: 6.563A pdb=" N ASP B 114 " --> pdb=" O LEU B 105 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N THR B 107 " --> pdb=" O THR B 112 " (cutoff:3.500A) removed outlier: 7.704A pdb=" N THR B 112 " --> pdb=" O THR B 107 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 120 through 125 current: chain 'B' and resid 151 through 155 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 151 through 155 current: chain 'E' and resid 112 through 117 removed outlier: 3.541A pdb=" N MET E 122 " --> pdb=" O VAL E 115 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 120 through 125 current: chain 'E' and resid 151 through 153 Processing sheet with id=AA6, first strand: chain 'B' and resid 159 through 167 removed outlier: 5.709A pdb=" N LEU B 164 " --> pdb=" O VAL B 177 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N VAL B 177 " --> pdb=" O LEU B 164 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 183 through 188 current: chain 'B' and resid 228 through 232 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 228 through 232 current: chain 'E' and resid 173 through 177 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 183 through 188 current: chain 'E' and resid 228 through 232 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 228 through 232 current: chain 'F' and resid 173 through 177 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 183 through 188 current: chain 'F' and resid 228 through 232 Processing sheet with id=AA7, first strand: chain 'B' and resid 329 through 332 removed outlier: 6.374A pdb=" N LEU B 330 " --> pdb=" O PHE B 369 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N ASP B 371 " --> pdb=" O LEU B 330 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N ILE B 332 " --> pdb=" O ASP B 371 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N GLY B 288 " --> pdb=" O VAL B 433 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N ILE B 435 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N LEU B 290 " --> pdb=" O ILE B 435 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 506 through 509 removed outlier: 4.089A pdb=" N VAL B 498 " --> pdb=" O GLU B 506 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N MET B 508 " --> pdb=" O LEU B 496 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU B 496 " --> pdb=" O MET B 508 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 101 through 107 removed outlier: 6.644A pdb=" N ASP C 114 " --> pdb=" O LEU C 105 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N THR C 107 " --> pdb=" O THR C 112 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N THR C 112 " --> pdb=" O THR C 107 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 120 through 125 current: chain 'C' and resid 151 through 152 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 151 through 152 current: chain 'F' and resid 112 through 117 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 120 through 125 current: chain 'F' and resid 151 through 152 Processing sheet with id=AB1, first strand: chain 'C' and resid 328 through 332 removed outlier: 6.772A pdb=" N TYR C 328 " --> pdb=" O ILE C 367 " (cutoff:3.500A) removed outlier: 7.951A pdb=" N PHE C 369 " --> pdb=" O TYR C 328 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N LEU C 330 " --> pdb=" O PHE C 369 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N GLY C 288 " --> pdb=" O VAL C 433 " (cutoff:3.500A) removed outlier: 7.515A pdb=" N ILE C 435 " --> pdb=" O GLY C 288 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU C 290 " --> pdb=" O ILE C 435 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 506 through 509 removed outlier: 4.010A pdb=" N TYR C 583 " --> pdb=" O THR C 499 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 120 through 125 removed outlier: 6.645A pdb=" N ASP D 114 " --> pdb=" O LEU D 105 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU D 151 " --> pdb=" O ARG D 142 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 328 through 333 removed outlier: 7.068A pdb=" N ILE D 412 " --> pdb=" O VAL D 366 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N VAL D 368 " --> pdb=" O ILE D 412 " (cutoff:3.500A) removed outlier: 7.892A pdb=" N ALA D 414 " --> pdb=" O VAL D 368 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N PHE D 370 " --> pdb=" O ALA D 414 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N GLY D 288 " --> pdb=" O VAL D 433 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N ILE D 435 " --> pdb=" O GLY D 288 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N LEU D 290 " --> pdb=" O ILE D 435 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 505 through 508 removed outlier: 3.928A pdb=" N TYR D 583 " --> pdb=" O THR D 499 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 329 through 331 removed outlier: 6.307A pdb=" N LEU E 330 " --> pdb=" O PHE E 369 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N ASP E 371 " --> pdb=" O LEU E 330 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N VAL E 366 " --> pdb=" O ILE E 410 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N ILE E 412 " --> pdb=" O VAL E 366 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N VAL E 368 " --> pdb=" O ILE E 412 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N ALA E 414 " --> pdb=" O VAL E 368 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N PHE E 370 " --> pdb=" O ALA E 414 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N GLY E 288 " --> pdb=" O VAL E 433 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N ILE E 435 " --> pdb=" O GLY E 288 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N LEU E 290 " --> pdb=" O ILE E 435 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 506 through 509 removed outlier: 6.037A pdb=" N GLU E 506 " --> pdb=" O GLU E 497 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N GLU E 497 " --> pdb=" O GLU E 506 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N MET E 508 " --> pdb=" O PHE E 495 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N THR E 499 " --> pdb=" O VAL E 582 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 330 through 332 removed outlier: 6.108A pdb=" N LEU F 290 " --> pdb=" O ILE F 435 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 505 through 509 Processing sheet with id=AC1, first strand: chain 'k' and resid 153 through 156 Processing sheet with id=AC2, first strand: chain 'k' and resid 53 through 57 removed outlier: 6.430A pdb=" N VAL k 60 " --> pdb=" O LEU k 56 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA k 125 " --> pdb=" O GLY k 61 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU k 138 " --> pdb=" O GLU k 150 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'l' and resid 153 through 156 Processing sheet with id=AC4, first strand: chain 'l' and resid 53 through 57 removed outlier: 6.377A pdb=" N VAL l 60 " --> pdb=" O LEU l 56 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ALA l 125 " --> pdb=" O GLY l 61 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'm' and resid 153 through 156 Processing sheet with id=AC6, first strand: chain 'm' and resid 53 through 57 removed outlier: 6.405A pdb=" N VAL m 60 " --> pdb=" O LEU m 56 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ALA m 125 " --> pdb=" O GLY m 61 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA m 63 " --> pdb=" O CYS m 123 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA m 65 " --> pdb=" O GLU m 121 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU m 121 " --> pdb=" O ALA m 65 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU m 138 " --> pdb=" O GLU m 150 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'n' and resid 153 through 156 Processing sheet with id=AC8, first strand: chain 'n' and resid 53 through 57 removed outlier: 6.339A pdb=" N VAL n 60 " --> pdb=" O LEU n 56 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA n 125 " --> pdb=" O GLY n 61 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA n 63 " --> pdb=" O CYS n 123 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU n 138 " --> pdb=" O GLU n 150 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'o' and resid 153 through 154 Processing sheet with id=AD1, first strand: chain 'o' and resid 53 through 57 removed outlier: 6.386A pdb=" N VAL o 60 " --> pdb=" O LEU o 56 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ALA o 125 " --> pdb=" O GLY o 61 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA o 63 " --> pdb=" O CYS o 123 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'G' and resid 153 through 156 Processing sheet with id=AD3, first strand: chain 'G' and resid 54 through 57 removed outlier: 6.285A pdb=" N VAL G 60 " --> pdb=" O LEU G 56 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ALA G 125 " --> pdb=" O GLY G 61 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA G 63 " --> pdb=" O CYS G 123 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LEU G 138 " --> pdb=" O GLU G 150 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'H' and resid 153 through 156 Processing sheet with id=AD5, first strand: chain 'H' and resid 53 through 57 removed outlier: 6.745A pdb=" N VAL H 60 " --> pdb=" O LEU H 56 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ALA H 125 " --> pdb=" O GLY H 61 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'I' and resid 153 through 156 Processing sheet with id=AD7, first strand: chain 'I' and resid 53 through 57 removed outlier: 6.263A pdb=" N VAL I 60 " --> pdb=" O LEU I 56 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ALA I 125 " --> pdb=" O GLY I 61 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU I 138 " --> pdb=" O GLU I 150 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'J' and resid 153 through 156 Processing sheet with id=AD9, first strand: chain 'J' and resid 53 through 57 removed outlier: 6.418A pdb=" N VAL J 60 " --> pdb=" O LEU J 56 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ALA J 125 " --> pdb=" O GLY J 61 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU J 138 " --> pdb=" O GLU J 150 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'K' and resid 153 through 156 Processing sheet with id=AE2, first strand: chain 'K' and resid 54 through 57 removed outlier: 6.405A pdb=" N VAL K 60 " --> pdb=" O LEU K 56 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ALA K 125 " --> pdb=" O GLY K 61 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA K 63 " --> pdb=" O CYS K 123 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU K 138 " --> pdb=" O GLU K 150 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'L' and resid 153 through 156 Processing sheet with id=AE4, first strand: chain 'L' and resid 53 through 57 removed outlier: 6.483A pdb=" N VAL L 60 " --> pdb=" O LEU L 56 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ALA L 125 " --> pdb=" O GLY L 61 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'M' and resid 153 through 156 Processing sheet with id=AE6, first strand: chain 'M' and resid 53 through 57 removed outlier: 6.345A pdb=" N VAL M 60 " --> pdb=" O LEU M 56 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA M 125 " --> pdb=" O GLY M 61 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LEU M 138 " --> pdb=" O GLU M 150 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'N' and resid 153 through 156 Processing sheet with id=AE8, first strand: chain 'N' and resid 53 through 57 removed outlier: 6.383A pdb=" N VAL N 60 " --> pdb=" O LEU N 56 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ALA N 125 " --> pdb=" O GLY N 61 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU N 138 " --> pdb=" O GLU N 150 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'P' and resid 436 through 440 Processing sheet with id=AF1, first strand: chain 'P' and resid 320 through 322 removed outlier: 5.990A pdb=" N GLN P 322 " --> pdb=" O ILE P 326 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ILE P 326 " --> pdb=" O GLN P 322 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'P' and resid 335 through 336 removed outlier: 3.854A pdb=" N PHE P 423 " --> pdb=" O PRO P 402 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'Q' and resid 436 through 440 Processing sheet with id=AF4, first strand: chain 'Q' and resid 320 through 322 removed outlier: 6.380A pdb=" N SER Q 320 " --> pdb=" O SER Q 327 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 334 through 338 removed outlier: 6.774A pdb=" N THR Q 341 " --> pdb=" O THR Q 337 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N PHE Q 423 " --> pdb=" O PRO Q 402 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'R' and resid 436 through 440 Processing sheet with id=AF7, first strand: chain 'R' and resid 320 through 322 removed outlier: 6.248A pdb=" N SER R 320 " --> pdb=" O SER R 327 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'R' and resid 334 through 338 removed outlier: 6.783A pdb=" N THR R 341 " --> pdb=" O THR R 337 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N PHE R 423 " --> pdb=" O PRO R 402 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'S' and resid 436 through 440 Processing sheet with id=AG1, first strand: chain 'S' and resid 320 through 322 removed outlier: 5.847A pdb=" N GLN S 322 " --> pdb=" O ILE S 326 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N ILE S 326 " --> pdb=" O GLN S 322 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'S' and resid 334 through 338 removed outlier: 6.817A pdb=" N THR S 341 " --> pdb=" O THR S 337 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N PHE S 423 " --> pdb=" O PRO S 402 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'T' and resid 436 through 440 Processing sheet with id=AG4, first strand: chain 'T' and resid 320 through 322 removed outlier: 6.237A pdb=" N SER T 320 " --> pdb=" O SER T 327 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'T' and resid 335 through 338 removed outlier: 7.021A pdb=" N THR T 341 " --> pdb=" O THR T 337 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N PHE T 423 " --> pdb=" O PRO T 402 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'U' and resid 436 through 440 Processing sheet with id=AG7, first strand: chain 'U' and resid 320 through 322 removed outlier: 6.250A pdb=" N SER U 320 " --> pdb=" O SER U 327 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'U' and resid 341 through 347 removed outlier: 3.782A pdb=" N PHE U 423 " --> pdb=" O PRO U 402 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'V' and resid 436 through 440 Processing sheet with id=AH1, first strand: chain 'V' and resid 320 through 322 removed outlier: 5.867A pdb=" N GLN V 322 " --> pdb=" O ILE V 326 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N ILE V 326 " --> pdb=" O GLN V 322 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'V' and resid 341 through 347 removed outlier: 4.017A pdb=" N PHE V 423 " --> pdb=" O PRO V 402 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'W' and resid 436 through 440 Processing sheet with id=AH4, first strand: chain 'W' and resid 320 through 322 removed outlier: 6.411A pdb=" N GLN W 322 " --> pdb=" O ILE W 326 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N ILE W 326 " --> pdb=" O GLN W 322 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'W' and resid 335 through 338 removed outlier: 6.746A pdb=" N THR W 341 " --> pdb=" O THR W 337 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU W 404 " --> pdb=" O VAL W 421 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'X' and resid 436 through 440 Processing sheet with id=AH7, first strand: chain 'X' and resid 320 through 322 removed outlier: 6.082A pdb=" N GLN X 322 " --> pdb=" O ILE X 326 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE X 326 " --> pdb=" O GLN X 322 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'X' and resid 341 through 347 removed outlier: 3.996A pdb=" N PHE X 423 " --> pdb=" O PRO X 402 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'Y' and resid 436 through 440 Processing sheet with id=AI1, first strand: chain 'Y' and resid 320 through 322 removed outlier: 6.408A pdb=" N SER Y 320 " --> pdb=" O SER Y 327 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'Y' and resid 335 through 336 removed outlier: 4.319A pdb=" N PHE Y 423 " --> pdb=" O PRO Y 402 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'Z' and resid 436 through 440 Processing sheet with id=AI4, first strand: chain 'Z' and resid 320 through 322 removed outlier: 6.206A pdb=" N GLN Z 322 " --> pdb=" O ILE Z 326 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N ILE Z 326 " --> pdb=" O GLN Z 322 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'Z' and resid 335 through 338 removed outlier: 6.395A pdb=" N THR Z 341 " --> pdb=" O THR Z 337 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N PHE Z 423 " --> pdb=" O PRO Z 402 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'a' and resid 436 through 440 Processing sheet with id=AI7, first strand: chain 'a' and resid 320 through 322 removed outlier: 5.998A pdb=" N GLN a 322 " --> pdb=" O ILE a 326 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N ILE a 326 " --> pdb=" O GLN a 322 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'a' and resid 335 through 338 removed outlier: 6.665A pdb=" N THR a 341 " --> pdb=" O THR a 337 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N PHE a 423 " --> pdb=" O PRO a 402 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'b' and resid 436 through 440 Processing sheet with id=AJ1, first strand: chain 'b' and resid 320 through 322 removed outlier: 6.041A pdb=" N GLN b 322 " --> pdb=" O ILE b 326 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ILE b 326 " --> pdb=" O GLN b 322 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'b' and resid 335 through 338 removed outlier: 6.544A pdb=" N THR b 341 " --> pdb=" O THR b 337 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N PHE b 423 " --> pdb=" O PRO b 402 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'c' and resid 436 through 440 Processing sheet with id=AJ4, first strand: chain 'c' and resid 320 through 322 removed outlier: 6.263A pdb=" N SER c 320 " --> pdb=" O SER c 327 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'c' and resid 341 through 347 removed outlier: 4.162A pdb=" N PHE c 423 " --> pdb=" O PRO c 402 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'O' and resid 153 through 156 Processing sheet with id=AJ7, first strand: chain 'O' and resid 53 through 57 removed outlier: 6.365A pdb=" N VAL O 60 " --> pdb=" O LEU O 56 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ALA O 125 " --> pdb=" O GLY O 61 " (cutoff:3.500A) 3880 hydrogen bonds defined for protein. 11091 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 39.54 Time building geometry restraints manager: 15.93 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 22712 1.34 - 1.46: 10691 1.46 - 1.58: 35684 1.58 - 1.70: 1 1.70 - 1.82: 324 Bond restraints: 69412 Sorted by residual: bond pdb=" CA GLN P 322 " pdb=" CB GLN P 322 " ideal model delta sigma weight residual 1.526 1.589 -0.063 1.53e-02 4.27e+03 1.70e+01 bond pdb=" N VAL o 120 " pdb=" CA VAL o 120 " ideal model delta sigma weight residual 1.456 1.495 -0.039 1.11e-02 8.12e+03 1.26e+01 bond pdb=" N VAL W 421 " pdb=" CA VAL W 421 " ideal model delta sigma weight residual 1.458 1.498 -0.040 1.18e-02 7.18e+03 1.15e+01 bond pdb=" N ILE W 420 " pdb=" CA ILE W 420 " ideal model delta sigma weight residual 1.459 1.498 -0.039 1.19e-02 7.06e+03 1.07e+01 bond pdb=" N ILE H 141 " pdb=" CA ILE H 141 " ideal model delta sigma weight residual 1.458 1.495 -0.037 1.14e-02 7.69e+03 1.06e+01 ... (remaining 69407 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.98: 92156 1.98 - 3.97: 1591 3.97 - 5.95: 161 5.95 - 7.94: 18 7.94 - 9.92: 4 Bond angle restraints: 93930 Sorted by residual: angle pdb=" N GLU Z 433 " pdb=" CA GLU Z 433 " pdb=" C GLU Z 433 " ideal model delta sigma weight residual 113.50 107.93 5.57 1.23e+00 6.61e-01 2.05e+01 angle pdb=" CB LYS C 275 " pdb=" CG LYS C 275 " pdb=" CD LYS C 275 " ideal model delta sigma weight residual 111.30 101.71 9.59 2.30e+00 1.89e-01 1.74e+01 angle pdb=" N GLU V 433 " pdb=" CA GLU V 433 " pdb=" C GLU V 433 " ideal model delta sigma weight residual 113.50 108.60 4.90 1.23e+00 6.61e-01 1.59e+01 angle pdb=" N GLY M 145 " pdb=" CA GLY M 145 " pdb=" C GLY M 145 " ideal model delta sigma weight residual 115.36 110.27 5.09 1.33e+00 5.65e-01 1.46e+01 angle pdb=" CA GLU o 119 " pdb=" C GLU o 119 " pdb=" O GLU o 119 " ideal model delta sigma weight residual 122.64 118.09 4.55 1.25e+00 6.40e-01 1.32e+01 ... (remaining 93925 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 39119 17.99 - 35.98: 2474 35.98 - 53.96: 368 53.96 - 71.95: 51 71.95 - 89.94: 49 Dihedral angle restraints: 42061 sinusoidal: 16427 harmonic: 25634 Sorted by residual: dihedral pdb=" CA MET T 450 " pdb=" C MET T 450 " pdb=" N LYS T 451 " pdb=" CA LYS T 451 " ideal model delta harmonic sigma weight residual 180.00 153.22 26.78 0 5.00e+00 4.00e-02 2.87e+01 dihedral pdb=" CA MET D 508 " pdb=" C MET D 508 " pdb=" N TYR D 509 " pdb=" CA TYR D 509 " ideal model delta harmonic sigma weight residual -180.00 -157.22 -22.78 0 5.00e+00 4.00e-02 2.07e+01 dihedral pdb=" CA MET X 450 " pdb=" C MET X 450 " pdb=" N LYS X 451 " pdb=" CA LYS X 451 " ideal model delta harmonic sigma weight residual 180.00 159.08 20.92 0 5.00e+00 4.00e-02 1.75e+01 ... (remaining 42058 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.050: 8413 0.050 - 0.100: 1739 0.100 - 0.150: 519 0.150 - 0.199: 23 0.199 - 0.249: 10 Chirality restraints: 10704 Sorted by residual: chirality pdb=" CA MET X 450 " pdb=" N MET X 450 " pdb=" C MET X 450 " pdb=" CB MET X 450 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.25 2.00e-01 2.50e+01 1.55e+00 chirality pdb=" CA ILE I 141 " pdb=" N ILE I 141 " pdb=" C ILE I 141 " pdb=" CB ILE I 141 " both_signs ideal model delta sigma weight residual False 2.43 2.67 -0.24 2.00e-01 2.50e+01 1.41e+00 chirality pdb=" CA ILE Z 431 " pdb=" N ILE Z 431 " pdb=" C ILE Z 431 " pdb=" CB ILE Z 431 " both_signs ideal model delta sigma weight residual False 2.43 2.66 -0.23 2.00e-01 2.50e+01 1.31e+00 ... (remaining 10701 not shown) Planarity restraints: 12361 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE S 355 " -0.030 2.00e-02 2.50e+03 2.30e-02 9.26e+00 pdb=" CG PHE S 355 " 0.047 2.00e-02 2.50e+03 pdb=" CD1 PHE S 355 " -0.005 2.00e-02 2.50e+03 pdb=" CD2 PHE S 355 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHE S 355 " 0.008 2.00e-02 2.50e+03 pdb=" CE2 PHE S 355 " 0.001 2.00e-02 2.50e+03 pdb=" CZ PHE S 355 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE N 111 " 0.012 2.00e-02 2.50e+03 2.36e-02 5.56e+00 pdb=" C PHE N 111 " -0.041 2.00e-02 2.50e+03 pdb=" O PHE N 111 " 0.015 2.00e-02 2.50e+03 pdb=" N THR N 112 " 0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP R 413 " 0.038 5.00e-02 4.00e+02 5.88e-02 5.54e+00 pdb=" N PRO R 414 " -0.102 5.00e-02 4.00e+02 pdb=" CA PRO R 414 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO R 414 " 0.033 5.00e-02 4.00e+02 ... (remaining 12358 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 4894 2.74 - 3.28: 73751 3.28 - 3.82: 124356 3.82 - 4.36: 145610 4.36 - 4.90: 245273 Nonbonded interactions: 593884 Sorted by model distance: nonbonded pdb=" OG1 THR W 337 " pdb=" OG1 THR W 341 " model vdw 2.195 3.040 nonbonded pdb=" ND2 ASN m 45 " pdb=" O LEU m 50 " model vdw 2.200 3.120 nonbonded pdb=" NH2 ARG H 135 " pdb=" O PRO H 151 " model vdw 2.201 3.120 nonbonded pdb=" O ILE I 53 " pdb=" NH2 ARG I 224 " model vdw 2.201 3.120 nonbonded pdb=" O SER Q 416 " pdb=" NH1 ARG Q 419 " model vdw 2.204 3.120 ... (remaining 593879 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 97 through 315 or resid 326 through 377 or resid 390 throu \ gh 587)) selection = (chain 'B' and (resid 97 through 315 or resid 326 through 377 or resid 390 throu \ gh 587)) selection = (chain 'C' and (resid 97 through 377 or resid 390 through 587)) selection = chain 'D' selection = (chain 'E' and (resid 97 through 315 or resid 326 through 377 or resid 390 throu \ gh 587)) selection = (chain 'F' and (resid 97 through 315 or resid 326 through 377 or resid 390 throu \ gh 587)) } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' } ncs_group { reference = (chain 'P' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'Q' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'R' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'S' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = chain 'T' selection = (chain 'U' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'V' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'W' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'X' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'Y' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'Z' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'a' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'b' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) selection = (chain 'c' and ((resid 301 and (name N or name CA or name C or name O or name CB \ )) or resid 302 through 522)) } ncs_group { reference = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 0.030 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: 0.080 Extract box with map and model: 1.920 Check model and map are aligned: 0.390 Set scattering table: 0.500 Process input model: 136.110 Find NCS groups from input model: 2.840 Set up NCS constraints: 0.760 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: 0.030 Load rotamer database and sin/cos tables:2.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 145.060 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4313 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 : 0.003 0.063 69412 Z= 0.203 Angle : 0.617 9.922 93930 Z= 0.360 Chirality : 0.044 0.249 10704 Planarity : 0.004 0.059 12361 Dihedral : 12.145 89.941 25669 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 17.76 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.61 % Favored : 97.38 % Rotamer: Outliers : 0.06 % Allowed : 0.46 % Favored : 99.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.17 (0.09), residues: 8825 helix: 1.89 (0.09), residues: 3496 sheet: 0.11 (0.11), residues: 1976 loop : 0.12 (0.11), residues: 3353 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP X 429 HIS 0.016 0.001 HIS C 274 PHE 0.047 0.002 PHE S 355 TYR 0.029 0.002 TYR o 103 ARG 0.018 0.001 ARG n 219 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 370 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 366 time to evaluate : 5.784 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: 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: A 314 MET cc_start: -0.4137 (mtt) cc_final: -0.4936 (mmt) REVERT: C 328 TYR cc_start: 1.0000 (m-10) cc_final: -1.0000 (m-80) REVERT: E 314 MET cc_start: -0.7437 (mpp) cc_final: -0.9861 (mtt) REVERT: k 89 TYR cc_start: 0.9924 (m-10) cc_final: 0.9289 (m-10) REVERT: l 216 ASN cc_start: 1.0000 (t0) cc_final: -1.0000 (t0) REVERT: n 130 TYR cc_start: 0.8249 (t80) cc_final: 0.6251 (t80) REVERT: o 14 ARG cc_start: 0.9801 (tpm170) cc_final: 0.8409 (tpm170) REVERT: I 111 PHE cc_start: 0.0529 (t80) cc_final: -0.2568 (t80) REVERT: N 114 GLN cc_start: 0.5563 (pt0) cc_final: 0.3512 (pt0) REVERT: V 386 MET cc_start: 0.9511 (mtm) cc_final: 0.8877 (mtp) REVERT: W 429 TRP cc_start: 0.8982 (p90) cc_final: 0.7380 (p-90) outliers start: 4 outliers final: 0 residues processed: 370 average time/residue: 0.7622 time to fit residues: 459.6783 Evaluate side-chains 279 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 279 time to evaluate : 5.681 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 743 optimal weight: 20.0000 chunk 666 optimal weight: 10.0000 chunk 370 optimal weight: 20.0000 chunk 227 optimal weight: 8.9990 chunk 449 optimal weight: 8.9990 chunk 356 optimal weight: 7.9990 chunk 689 optimal weight: 10.0000 chunk 266 optimal weight: 10.0000 chunk 419 optimal weight: 8.9990 chunk 513 optimal weight: 40.0000 chunk 799 optimal weight: 10.0000 overall best weight: 8.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 563 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 274 HIS ** C 308 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 416 ASN D 558 ASN E 274 HIS ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 45 ASN m 45 ASN ** n 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 165 ASN G 98 GLN ** H 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 98 GLN J 101 ASN K 45 ASN ** L 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 114 GLN M 165 ASN ** N 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 324 ASN ** R 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 415 GLN ** Y 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 322 GLN ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 172 GLN O 45 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4554 moved from start: 0.1734 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.103 69412 Z= 0.332 Angle : 0.686 11.890 93930 Z= 0.371 Chirality : 0.046 0.179 10704 Planarity : 0.006 0.072 12361 Dihedral : 4.585 26.751 9913 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 25.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.02 % Favored : 95.98 % Rotamer: Outliers : 0.56 % Allowed : 6.89 % Favored : 92.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.09), residues: 8825 helix: 1.24 (0.08), residues: 3533 sheet: -0.49 (0.11), residues: 2046 loop : -0.09 (0.12), residues: 3246 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP a 429 HIS 0.007 0.001 HIS O 152 PHE 0.057 0.003 PHE X 355 TYR 0.030 0.003 TYR U 359 ARG 0.012 0.001 ARG m 21 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 326 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 287 time to evaluate : 6.856 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: 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: A 314 MET cc_start: -0.4203 (mtt) cc_final: -0.5150 (mmt) REVERT: C 518 MET cc_start: 1.0000 (ppp) cc_final: -1.0000 (ppp) REVERT: D 508 MET cc_start: 1.0000 (tmm) cc_final: -1.0000 (tmm) REVERT: H 14 ARG cc_start: 0.9999 (tpm170) cc_final: 0.6349 (tpm170) REVERT: I 111 PHE cc_start: -0.0905 (t80) cc_final: -0.2962 (t80) REVERT: K 118 TYR cc_start: 0.1232 (OUTLIER) cc_final: -0.5865 (m-80) REVERT: V 386 MET cc_start: 0.9602 (mtm) cc_final: 0.8412 (mtp) REVERT: W 325 MET cc_start: 0.9603 (ppp) cc_final: 0.9064 (ppp) outliers start: 39 outliers final: 18 residues processed: 321 average time/residue: 0.7312 time to fit residues: 388.7401 Evaluate side-chains 276 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 257 time to evaluate : 5.731 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 179 HIS Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain E residue 379 THR Chi-restraints excluded: chain m residue 228 SER Chi-restraints excluded: chain n residue 133 THR Chi-restraints excluded: chain o residue 122 LEU Chi-restraints excluded: chain H residue 216 ASN Chi-restraints excluded: chain J residue 226 THR Chi-restraints excluded: chain K residue 89 TYR Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 118 TYR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 216 ASN Chi-restraints excluded: chain Q residue 445 PHE Chi-restraints excluded: chain R residue 403 LEU Chi-restraints excluded: chain R residue 445 PHE Chi-restraints excluded: chain a residue 431 ILE Chi-restraints excluded: chain b residue 410 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 444 optimal weight: 40.0000 chunk 248 optimal weight: 20.0000 chunk 665 optimal weight: 20.0000 chunk 544 optimal weight: 20.0000 chunk 220 optimal weight: 20.0000 chunk 800 optimal weight: 30.0000 chunk 864 optimal weight: 5.9990 chunk 712 optimal weight: 8.9990 chunk 793 optimal weight: 8.9990 chunk 272 optimal weight: 20.0000 chunk 642 optimal weight: 40.0000 overall best weight: 12.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 HIS ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 521 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 274 HIS B 408 ASN ** B 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 308 ASN ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 493 ASN ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 395 GLN ** l 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 216 ASN ** n 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 73 ASN G 114 GLN G 165 ASN ** H 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 45 ASN H 216 ASN I 129 HIS I 165 ASN J 45 ASN ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 98 GLN ** L 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 216 ASN ** Q 324 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 415 GLN ** R 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 415 GLN S 410 HIS ** S 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 415 GLN X 415 GLN ** Y 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 415 GLN ** Z 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 415 GLN ** d 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4803 moved from start: 0.3654 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.152 69412 Z= 0.452 Angle : 0.830 14.028 93930 Z= 0.452 Chirality : 0.050 0.278 10704 Planarity : 0.009 0.099 12361 Dihedral : 5.441 41.762 9913 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 40.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.52 % Favored : 94.48 % Rotamer: Outliers : 2.19 % Allowed : 11.15 % Favored : 86.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.74 (0.09), residues: 8825 helix: 0.15 (0.08), residues: 3497 sheet: -1.09 (0.11), residues: 1961 loop : -0.58 (0.11), residues: 3367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP W 429 HIS 0.011 0.001 HIS c 365 PHE 0.042 0.003 PHE X 355 TYR 0.030 0.004 TYR V 436 ARG 0.014 0.001 ARG O 85 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 408 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 154 poor density : 254 time to evaluate : 5.732 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 508 MET cc_start: 1.0000 (tmm) cc_final: -1.0000 (tmm) REVERT: k 79 ILE cc_start: -0.9597 (OUTLIER) cc_final: -0.9954 (mt) REVERT: m 14 ARG cc_start: 1.0000 (pmt-80) cc_final: -1.0000 (ttp80) REVERT: H 14 ARG cc_start: 0.9701 (OUTLIER) cc_final: 0.6114 (tpm170) REVERT: J 72 ASP cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (t0) REVERT: K 118 TYR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (m-80) REVERT: T 314 MET cc_start: 0.7463 (tmm) cc_final: 0.7168 (tmm) REVERT: V 386 MET cc_start: 0.9304 (mtm) cc_final: 0.7556 (mtp) outliers start: 154 outliers final: 73 residues processed: 392 average time/residue: 0.6554 time to fit residues: 443.4235 Evaluate side-chains 298 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 221 time to evaluate : 5.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 179 HIS Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 176 SER Chi-restraints excluded: chain k residue 225 ILE Chi-restraints excluded: chain l residue 118 TYR Chi-restraints excluded: chain l residue 216 ASN Chi-restraints excluded: chain m residue 95 THR Chi-restraints excluded: chain m residue 133 THR Chi-restraints excluded: chain m residue 228 SER Chi-restraints excluded: chain n residue 89 TYR Chi-restraints excluded: chain n residue 133 THR Chi-restraints excluded: chain n residue 230 LEU Chi-restraints excluded: chain o residue 19 LEU Chi-restraints excluded: chain o residue 31 VAL Chi-restraints excluded: chain o residue 122 LEU Chi-restraints excluded: chain o residue 226 THR Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 226 THR Chi-restraints excluded: chain H residue 14 ARG Chi-restraints excluded: chain H residue 48 ARG Chi-restraints excluded: chain H residue 89 TYR Chi-restraints excluded: chain H residue 137 GLU Chi-restraints excluded: chain H residue 156 MET Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 216 ASN Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain I residue 118 TYR Chi-restraints excluded: chain I residue 228 SER Chi-restraints excluded: chain J residue 72 ASP Chi-restraints excluded: chain J residue 109 THR Chi-restraints excluded: chain J residue 120 VAL Chi-restraints excluded: chain J residue 144 ASP Chi-restraints excluded: chain J residue 176 SER Chi-restraints excluded: chain K residue 89 TYR Chi-restraints excluded: chain K residue 118 TYR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain L residue 72 ASP Chi-restraints excluded: chain L residue 179 ASP Chi-restraints excluded: chain M residue 114 GLN Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 216 ASN Chi-restraints excluded: chain P residue 313 VAL Chi-restraints excluded: chain P residue 456 GLN Chi-restraints excluded: chain Q residue 313 VAL Chi-restraints excluded: chain Q residue 445 PHE Chi-restraints excluded: chain R residue 403 LEU Chi-restraints excluded: chain R residue 445 PHE Chi-restraints excluded: chain R residue 456 GLN Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 477 ASP Chi-restraints excluded: chain U residue 359 TYR Chi-restraints excluded: chain V residue 313 VAL Chi-restraints excluded: chain W residue 313 VAL Chi-restraints excluded: chain W residue 445 PHE Chi-restraints excluded: chain X residue 313 VAL Chi-restraints excluded: chain X residue 351 VAL Chi-restraints excluded: chain X residue 504 ASP Chi-restraints excluded: chain Y residue 313 VAL Chi-restraints excluded: chain Y residue 326 ILE Chi-restraints excluded: chain Y residue 396 GLN Chi-restraints excluded: chain Y residue 456 GLN Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Z residue 456 GLN Chi-restraints excluded: chain Z residue 519 GLU Chi-restraints excluded: chain a residue 313 VAL Chi-restraints excluded: chain a residue 337 THR Chi-restraints excluded: chain a residue 431 ILE Chi-restraints excluded: chain a residue 450 MET Chi-restraints excluded: chain b residue 313 VAL Chi-restraints excluded: chain c residue 313 VAL Chi-restraints excluded: chain c residue 456 GLN Chi-restraints excluded: chain O residue 89 TYR Chi-restraints excluded: chain O residue 95 THR Chi-restraints excluded: chain O residue 179 ASP Chi-restraints excluded: chain O residue 212 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 790 optimal weight: 30.0000 chunk 601 optimal weight: 5.9990 chunk 415 optimal weight: 0.9980 chunk 88 optimal weight: 8.9990 chunk 382 optimal weight: 9.9990 chunk 537 optimal weight: 30.0000 chunk 803 optimal weight: 5.9990 chunk 850 optimal weight: 0.9990 chunk 419 optimal weight: 5.9990 chunk 761 optimal weight: 4.9990 chunk 229 optimal weight: 50.0000 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 521 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 529 ASN ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 45 ASN ** l 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 105 GLN n 114 GLN ** n 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 ASN H 11 GLN ** H 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 GLN J 45 ASN J 165 ASN L 98 GLN ** L 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 324 ASN R 381 ASN S 415 GLN ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 381 ASN ** Z 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4594 moved from start: 0.3544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 69412 Z= 0.218 Angle : 0.611 12.006 93930 Z= 0.325 Chirality : 0.045 0.199 10704 Planarity : 0.005 0.073 12361 Dihedral : 4.815 49.264 9913 Min Nonbonded Distance : 2.444 Molprobity Statistics. All-atom Clashscore : 21.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.22 % Favored : 95.78 % Rotamer: Outliers : 1.81 % Allowed : 12.56 % Favored : 85.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.11 (0.09), residues: 8825 helix: 0.86 (0.08), residues: 3537 sheet: -0.83 (0.11), residues: 1947 loop : -0.43 (0.11), residues: 3341 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP c 429 HIS 0.004 0.001 HIS Z 410 PHE 0.044 0.002 PHE X 355 TYR 0.035 0.002 TYR J 118 ARG 0.008 0.001 ARG a 388 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 394 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 127 poor density : 267 time to evaluate : 5.865 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: A 314 MET cc_start: -0.4473 (mtt) cc_final: -0.5655 (mmt) REVERT: D 508 MET cc_start: 1.0000 (tmm) cc_final: -1.0000 (tmm) REVERT: E 345 THR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (t) REVERT: m 14 ARG cc_start: 1.0000 (pmt-80) cc_final: -1.0000 (ttp80) REVERT: o 156 MET cc_start: -0.3853 (mtt) cc_final: -0.4197 (mtt) REVERT: H 14 ARG cc_start: 0.9959 (OUTLIER) cc_final: 0.3474 (tpm170) REVERT: K 118 TYR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (m-80) REVERT: P 444 LEU cc_start: 0.3012 (OUTLIER) cc_final: 0.0612 (pp) REVERT: V 386 MET cc_start: 0.9311 (mtm) cc_final: 0.7300 (mtp) outliers start: 127 outliers final: 54 residues processed: 382 average time/residue: 0.6719 time to fit residues: 441.8245 Evaluate side-chains 295 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 237 time to evaluate : 5.796 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 582 VAL Chi-restraints excluded: chain B residue 179 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 411 VAL Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 509 TYR Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain E residue 310 LEU Chi-restraints excluded: chain E residue 345 THR Chi-restraints excluded: chain E residue 379 THR Chi-restraints excluded: chain k residue 226 THR Chi-restraints excluded: chain m residue 212 VAL Chi-restraints excluded: chain n residue 89 TYR Chi-restraints excluded: chain n residue 133 THR Chi-restraints excluded: chain o residue 19 LEU Chi-restraints excluded: chain o residue 31 VAL Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain o residue 226 THR Chi-restraints excluded: chain H residue 11 GLN Chi-restraints excluded: chain H residue 14 ARG Chi-restraints excluded: chain H residue 89 TYR Chi-restraints excluded: chain H residue 137 GLU Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 212 VAL Chi-restraints excluded: chain I residue 133 THR Chi-restraints excluded: chain I residue 226 THR Chi-restraints excluded: chain I residue 228 SER Chi-restraints excluded: chain J residue 226 THR Chi-restraints excluded: chain K residue 89 TYR Chi-restraints excluded: chain K residue 118 TYR Chi-restraints excluded: chain K residue 159 THR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 225 ILE Chi-restraints excluded: chain M residue 114 GLN Chi-restraints excluded: chain M residue 120 VAL Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 212 VAL Chi-restraints excluded: chain N residue 225 ILE Chi-restraints excluded: chain P residue 324 ASN Chi-restraints excluded: chain P residue 444 LEU Chi-restraints excluded: chain Q residue 399 LEU Chi-restraints excluded: chain Q residue 445 PHE Chi-restraints excluded: chain R residue 403 LEU Chi-restraints excluded: chain R residue 445 PHE Chi-restraints excluded: chain T residue 437 GLN Chi-restraints excluded: chain U residue 359 TYR Chi-restraints excluded: chain V residue 313 VAL Chi-restraints excluded: chain V residue 345 ILE Chi-restraints excluded: chain V residue 445 PHE Chi-restraints excluded: chain W residue 313 VAL Chi-restraints excluded: chain W residue 445 PHE Chi-restraints excluded: chain Z residue 351 VAL Chi-restraints excluded: chain Z residue 437 GLN Chi-restraints excluded: chain a residue 431 ILE Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain O residue 19 LEU Chi-restraints excluded: chain O residue 179 ASP Chi-restraints excluded: chain O residue 212 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 708 optimal weight: 20.0000 chunk 482 optimal weight: 0.3980 chunk 12 optimal weight: 10.0000 chunk 633 optimal weight: 10.0000 chunk 350 optimal weight: 7.9990 chunk 725 optimal weight: 4.9990 chunk 587 optimal weight: 30.0000 chunk 1 optimal weight: 20.0000 chunk 434 optimal weight: 9.9990 chunk 763 optimal weight: 30.0000 chunk 214 optimal weight: 20.0000 overall best weight: 6.6790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 521 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 521 ASN C 274 HIS ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 521 ASN ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 45 ASN ** l 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 GLN ** H 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 45 ASN ** J 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 390 ASN ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4690 moved from start: 0.3937 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 69412 Z= 0.260 Angle : 0.631 11.918 93930 Z= 0.337 Chirality : 0.045 0.199 10704 Planarity : 0.005 0.082 12361 Dihedral : 4.818 53.614 9913 Min Nonbonded Distance : 2.471 Molprobity Statistics. All-atom Clashscore : 26.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.96 % Favored : 95.04 % Rotamer: Outliers : 1.71 % Allowed : 14.51 % Favored : 83.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.16 (0.09), residues: 8825 helix: 0.84 (0.08), residues: 3537 sheet: -0.86 (0.11), residues: 1940 loop : -0.49 (0.11), residues: 3348 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP T 429 HIS 0.009 0.001 HIS C 274 PHE 0.047 0.002 PHE X 355 TYR 0.046 0.003 TYR H 118 ARG 0.008 0.001 ARG O 14 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 356 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 236 time to evaluate : 5.841 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: A 314 MET cc_start: -0.4342 (mtt) cc_final: -0.5617 (mmt) REVERT: D 508 MET cc_start: 1.0000 (tmm) cc_final: -1.0000 (tmm) REVERT: E 345 THR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (t) REVERT: K 118 TYR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (m-80) REVERT: P 444 LEU cc_start: 0.4279 (OUTLIER) cc_final: 0.1700 (pp) REVERT: V 386 MET cc_start: 0.9179 (mtm) cc_final: 0.6903 (mtp) outliers start: 120 outliers final: 75 residues processed: 345 average time/residue: 0.6597 time to fit residues: 396.6374 Evaluate side-chains 303 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 225 time to evaluate : 5.759 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 490 ILE Chi-restraints excluded: chain B residue 179 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 411 VAL Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 509 TYR Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain E residue 310 LEU Chi-restraints excluded: chain E residue 345 THR Chi-restraints excluded: chain E residue 379 THR Chi-restraints excluded: chain F residue 457 LEU Chi-restraints excluded: chain k residue 226 THR Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 133 THR Chi-restraints excluded: chain m residue 142 THR Chi-restraints excluded: chain m residue 212 VAL Chi-restraints excluded: chain n residue 89 TYR Chi-restraints excluded: chain n residue 133 THR Chi-restraints excluded: chain o residue 19 LEU Chi-restraints excluded: chain o residue 31 VAL Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain o residue 225 ILE Chi-restraints excluded: chain o residue 226 THR Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 226 THR Chi-restraints excluded: chain H residue 11 GLN Chi-restraints excluded: chain H residue 14 ARG Chi-restraints excluded: chain H residue 89 TYR Chi-restraints excluded: chain H residue 156 MET Chi-restraints excluded: chain H residue 174 ASN Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 212 VAL Chi-restraints excluded: chain H residue 223 ARG Chi-restraints excluded: chain I residue 81 PHE Chi-restraints excluded: chain I residue 133 THR Chi-restraints excluded: chain I residue 181 LEU Chi-restraints excluded: chain I residue 226 THR Chi-restraints excluded: chain J residue 226 THR Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain K residue 89 TYR Chi-restraints excluded: chain K residue 95 THR Chi-restraints excluded: chain K residue 118 TYR Chi-restraints excluded: chain K residue 159 THR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 225 ILE Chi-restraints excluded: chain M residue 114 GLN Chi-restraints excluded: chain M residue 120 VAL Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain N residue 225 ILE Chi-restraints excluded: chain P residue 444 LEU Chi-restraints excluded: chain Q residue 399 LEU Chi-restraints excluded: chain Q residue 401 LEU Chi-restraints excluded: chain Q residue 445 PHE Chi-restraints excluded: chain R residue 403 LEU Chi-restraints excluded: chain R residue 445 PHE Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 437 GLN Chi-restraints excluded: chain T residue 456 GLN Chi-restraints excluded: chain U residue 359 TYR Chi-restraints excluded: chain V residue 313 VAL Chi-restraints excluded: chain V residue 445 PHE Chi-restraints excluded: chain W residue 313 VAL Chi-restraints excluded: chain W residue 445 PHE Chi-restraints excluded: chain W residue 469 GLU Chi-restraints excluded: chain X residue 367 GLU Chi-restraints excluded: chain Y residue 326 ILE Chi-restraints excluded: chain Y residue 461 ASP Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Z residue 351 VAL Chi-restraints excluded: chain Z residue 437 GLN Chi-restraints excluded: chain a residue 337 THR Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain O residue 19 LEU Chi-restraints excluded: chain O residue 95 THR Chi-restraints excluded: chain O residue 179 ASP Chi-restraints excluded: chain O residue 212 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 286 optimal weight: 9.9990 chunk 766 optimal weight: 30.0000 chunk 168 optimal weight: 30.0000 chunk 499 optimal weight: 8.9990 chunk 209 optimal weight: 50.0000 chunk 851 optimal weight: 20.0000 chunk 706 optimal weight: 10.0000 chunk 394 optimal weight: 8.9990 chunk 70 optimal weight: 50.0000 chunk 281 optimal weight: 40.0000 chunk 446 optimal weight: 5.9990 overall best weight: 8.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 521 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 514 ASN ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 493 ASN ** l 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 216 ASN n 98 GLN ** n 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 GLN ** H 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 ASN ** N 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 381 ASN ** Z 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 216 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4798 moved from start: 0.4791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.134 69412 Z= 0.325 Angle : 0.699 13.030 93930 Z= 0.376 Chirality : 0.046 0.226 10704 Planarity : 0.006 0.120 12361 Dihedral : 5.154 61.047 9913 Min Nonbonded Distance : 2.370 Molprobity Statistics. All-atom Clashscore : 33.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.77 % Favored : 94.23 % Rotamer: Outliers : 2.61 % Allowed : 15.28 % Favored : 82.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.09), residues: 8825 helix: 0.46 (0.08), residues: 3565 sheet: -1.01 (0.12), residues: 1859 loop : -0.63 (0.11), residues: 3401 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP T 429 HIS 0.007 0.001 HIS c 365 PHE 0.043 0.002 PHE X 355 TYR 0.043 0.003 TYR G 118 ARG 0.014 0.001 ARG O 14 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 416 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 233 time to evaluate : 5.890 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: D 508 MET cc_start: 1.0000 (tmm) cc_final: -1.0000 (tmm) REVERT: E 345 THR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (t) REVERT: F 314 MET cc_start: 0.4351 (mpt) cc_final: 0.1982 (mpt) REVERT: k 79 ILE cc_start: -0.9647 (OUTLIER) cc_final: -0.9984 (mt) REVERT: l 119 GLU cc_start: 0.6189 (OUTLIER) cc_final: 0.4673 (mp0) REVERT: m 14 ARG cc_start: 0.9398 (pmt-80) cc_final: -0.6764 (ttp80) REVERT: H 14 ARG cc_start: 0.9597 (OUTLIER) cc_final: 0.3268 (tpm170) REVERT: J 103 TYR cc_start: 0.9876 (m-80) cc_final: 0.8763 (m-80) REVERT: K 118 TYR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (m-80) REVERT: P 444 LEU cc_start: 0.3555 (OUTLIER) cc_final: 0.1354 (pp) REVERT: V 386 MET cc_start: 0.9027 (mtm) cc_final: 0.6450 (mtp) REVERT: Y 376 PHE cc_start: -0.6417 (OUTLIER) cc_final: -0.9610 (m-80) outliers start: 183 outliers final: 117 residues processed: 406 average time/residue: 0.6771 time to fit residues: 474.0428 Evaluate side-chains 343 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 219 time to evaluate : 5.788 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 490 ILE Chi-restraints excluded: chain A residue 582 VAL Chi-restraints excluded: chain B residue 179 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 411 VAL Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 509 TYR Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain E residue 310 LEU Chi-restraints excluded: chain E residue 345 THR Chi-restraints excluded: chain E residue 379 THR Chi-restraints excluded: chain F residue 453 LEU Chi-restraints excluded: chain F residue 456 PHE Chi-restraints excluded: chain F residue 457 LEU Chi-restraints excluded: chain k residue 16 ARG Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 176 SER Chi-restraints excluded: chain k residue 225 ILE Chi-restraints excluded: chain k residue 230 LEU Chi-restraints excluded: chain l residue 72 ASP Chi-restraints excluded: chain l residue 97 ARG Chi-restraints excluded: chain l residue 119 GLU Chi-restraints excluded: chain l residue 216 ASN Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 133 THR Chi-restraints excluded: chain m residue 142 THR Chi-restraints excluded: chain m residue 179 ASP Chi-restraints excluded: chain m residue 212 VAL Chi-restraints excluded: chain n residue 89 TYR Chi-restraints excluded: chain n residue 133 THR Chi-restraints excluded: chain o residue 19 LEU Chi-restraints excluded: chain o residue 31 VAL Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain o residue 225 ILE Chi-restraints excluded: chain o residue 226 THR Chi-restraints excluded: chain o residue 230 LEU Chi-restraints excluded: chain G residue 72 ASP Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 226 THR Chi-restraints excluded: chain H residue 11 GLN Chi-restraints excluded: chain H residue 14 ARG Chi-restraints excluded: chain H residue 85 ARG Chi-restraints excluded: chain H residue 89 TYR Chi-restraints excluded: chain H residue 156 MET Chi-restraints excluded: chain H residue 174 ASN Chi-restraints excluded: chain H residue 176 SER Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain I residue 81 PHE Chi-restraints excluded: chain I residue 97 ARG Chi-restraints excluded: chain I residue 133 THR Chi-restraints excluded: chain I residue 181 LEU Chi-restraints excluded: chain I residue 226 THR Chi-restraints excluded: chain I residue 228 SER Chi-restraints excluded: chain J residue 76 ARG Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain K residue 89 TYR Chi-restraints excluded: chain K residue 95 THR Chi-restraints excluded: chain K residue 118 TYR Chi-restraints excluded: chain K residue 138 LEU Chi-restraints excluded: chain K residue 159 THR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 225 ILE Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 179 ASP Chi-restraints excluded: chain L residue 225 ILE Chi-restraints excluded: chain M residue 95 THR Chi-restraints excluded: chain M residue 133 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 212 VAL Chi-restraints excluded: chain N residue 225 ILE Chi-restraints excluded: chain N residue 230 LEU Chi-restraints excluded: chain P residue 345 ILE Chi-restraints excluded: chain P residue 444 LEU Chi-restraints excluded: chain P residue 456 GLN Chi-restraints excluded: chain Q residue 366 TYR Chi-restraints excluded: chain Q residue 399 LEU Chi-restraints excluded: chain Q residue 401 LEU Chi-restraints excluded: chain Q residue 445 PHE Chi-restraints excluded: chain R residue 403 LEU Chi-restraints excluded: chain R residue 445 PHE Chi-restraints excluded: chain R residue 456 GLN Chi-restraints excluded: chain S residue 366 TYR Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 314 MET Chi-restraints excluded: chain T residue 437 GLN Chi-restraints excluded: chain T residue 456 GLN Chi-restraints excluded: chain U residue 359 TYR Chi-restraints excluded: chain V residue 313 VAL Chi-restraints excluded: chain V residue 345 ILE Chi-restraints excluded: chain V residue 445 PHE Chi-restraints excluded: chain V residue 469 GLU Chi-restraints excluded: chain W residue 313 VAL Chi-restraints excluded: chain W residue 445 PHE Chi-restraints excluded: chain W residue 469 GLU Chi-restraints excluded: chain W residue 495 VAL Chi-restraints excluded: chain X residue 498 ASP Chi-restraints excluded: chain X residue 504 ASP Chi-restraints excluded: chain Y residue 313 VAL Chi-restraints excluded: chain Y residue 326 ILE Chi-restraints excluded: chain Y residue 376 PHE Chi-restraints excluded: chain Y residue 456 GLN Chi-restraints excluded: chain Y residue 461 ASP Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 496 ILE Chi-restraints excluded: chain Z residue 351 VAL Chi-restraints excluded: chain Z residue 355 PHE Chi-restraints excluded: chain Z residue 437 GLN Chi-restraints excluded: chain a residue 337 THR Chi-restraints excluded: chain a residue 431 ILE Chi-restraints excluded: chain a residue 450 MET Chi-restraints excluded: chain c residue 367 GLU Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain c residue 456 GLN Chi-restraints excluded: chain d residue 172 GLN Chi-restraints excluded: chain O residue 19 LEU Chi-restraints excluded: chain O residue 85 ARG Chi-restraints excluded: chain O residue 89 TYR Chi-restraints excluded: chain O residue 95 THR Chi-restraints excluded: chain O residue 138 LEU Chi-restraints excluded: chain O residue 179 ASP Chi-restraints excluded: chain O residue 212 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 820 optimal weight: 9.9990 chunk 95 optimal weight: 10.0000 chunk 485 optimal weight: 30.0000 chunk 621 optimal weight: 30.0000 chunk 481 optimal weight: 6.9990 chunk 716 optimal weight: 10.0000 chunk 475 optimal weight: 10.0000 chunk 848 optimal weight: 8.9990 chunk 530 optimal weight: 3.9990 chunk 517 optimal weight: 20.0000 chunk 391 optimal weight: 20.0000 overall best weight: 7.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 521 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 348 HIS ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 GLN ** H 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 324 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4784 moved from start: 0.5189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 69412 Z= 0.291 Angle : 0.679 11.991 93930 Z= 0.362 Chirality : 0.046 0.266 10704 Planarity : 0.006 0.074 12361 Dihedral : 5.144 63.714 9913 Min Nonbonded Distance : 2.399 Molprobity Statistics. All-atom Clashscore : 31.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.69 % Favored : 94.31 % Rotamer: Outliers : 2.29 % Allowed : 16.28 % Favored : 81.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.09), residues: 8825 helix: 0.52 (0.08), residues: 3569 sheet: -0.98 (0.12), residues: 1821 loop : -0.76 (0.11), residues: 3435 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP T 429 HIS 0.005 0.001 HIS A 460 PHE 0.038 0.002 PHE X 355 TYR 0.058 0.003 TYR J 118 ARG 0.007 0.001 ARG E 494 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 392 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 161 poor density : 231 time to evaluate : 5.849 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: k 79 ILE cc_start: -0.9574 (OUTLIER) cc_final: -0.9997 (mt) REVERT: l 119 GLU cc_start: 0.4560 (OUTLIER) cc_final: 0.3621 (mp0) REVERT: o 156 MET cc_start: -0.2508 (mtt) cc_final: -0.2892 (mtt) REVERT: H 14 ARG cc_start: 0.9545 (OUTLIER) cc_final: 0.3598 (tpm170) REVERT: J 103 TYR cc_start: 0.9864 (m-80) cc_final: 0.9091 (m-80) REVERT: K 118 TYR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (m-80) REVERT: U 454 TYR cc_start: 0.0961 (OUTLIER) cc_final: -0.3300 (t80) REVERT: V 386 MET cc_start: 0.9011 (mtm) cc_final: 0.6403 (mtp) outliers start: 161 outliers final: 110 residues processed: 380 average time/residue: 0.6977 time to fit residues: 454.7446 Evaluate side-chains 332 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 217 time to evaluate : 5.727 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 490 ILE Chi-restraints excluded: chain A residue 582 VAL Chi-restraints excluded: chain B residue 179 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 411 VAL Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 509 TYR Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain E residue 310 LEU Chi-restraints excluded: chain E residue 379 THR Chi-restraints excluded: chain F residue 420 MET Chi-restraints excluded: chain F residue 453 LEU Chi-restraints excluded: chain F residue 456 PHE Chi-restraints excluded: chain F residue 457 LEU Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 176 SER Chi-restraints excluded: chain k residue 225 ILE Chi-restraints excluded: chain k residue 230 LEU Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 72 ASP Chi-restraints excluded: chain l residue 89 TYR Chi-restraints excluded: chain l residue 119 GLU Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 133 THR Chi-restraints excluded: chain m residue 179 ASP Chi-restraints excluded: chain m residue 212 VAL Chi-restraints excluded: chain n residue 133 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 181 LEU Chi-restraints excluded: chain o residue 19 LEU Chi-restraints excluded: chain o residue 31 VAL Chi-restraints excluded: chain o residue 89 TYR Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain o residue 225 ILE Chi-restraints excluded: chain o residue 226 THR Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 226 THR Chi-restraints excluded: chain H residue 14 ARG Chi-restraints excluded: chain H residue 85 ARG Chi-restraints excluded: chain H residue 89 TYR Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 174 ASN Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain I residue 81 PHE Chi-restraints excluded: chain I residue 97 ARG Chi-restraints excluded: chain I residue 133 THR Chi-restraints excluded: chain I residue 181 LEU Chi-restraints excluded: chain I residue 226 THR Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain K residue 89 TYR Chi-restraints excluded: chain K residue 95 THR Chi-restraints excluded: chain K residue 118 TYR Chi-restraints excluded: chain K residue 138 LEU Chi-restraints excluded: chain K residue 159 THR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 225 ILE Chi-restraints excluded: chain L residue 90 ASP Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain M residue 74 LEU Chi-restraints excluded: chain M residue 95 THR Chi-restraints excluded: chain M residue 114 GLN Chi-restraints excluded: chain M residue 133 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain N residue 133 THR Chi-restraints excluded: chain N residue 225 ILE Chi-restraints excluded: chain Q residue 366 TYR Chi-restraints excluded: chain Q residue 399 LEU Chi-restraints excluded: chain Q residue 401 LEU Chi-restraints excluded: chain Q residue 445 PHE Chi-restraints excluded: chain R residue 345 ILE Chi-restraints excluded: chain R residue 403 LEU Chi-restraints excluded: chain R residue 445 PHE Chi-restraints excluded: chain R residue 456 GLN Chi-restraints excluded: chain S residue 366 TYR Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 314 MET Chi-restraints excluded: chain T residue 437 GLN Chi-restraints excluded: chain T residue 445 PHE Chi-restraints excluded: chain T residue 456 GLN Chi-restraints excluded: chain U residue 359 TYR Chi-restraints excluded: chain U residue 454 TYR Chi-restraints excluded: chain V residue 313 VAL Chi-restraints excluded: chain V residue 445 PHE Chi-restraints excluded: chain W residue 313 VAL Chi-restraints excluded: chain W residue 445 PHE Chi-restraints excluded: chain W residue 469 GLU Chi-restraints excluded: chain W residue 490 ILE Chi-restraints excluded: chain W residue 495 VAL Chi-restraints excluded: chain X residue 367 GLU Chi-restraints excluded: chain X residue 386 MET Chi-restraints excluded: chain X residue 498 ASP Chi-restraints excluded: chain Y residue 456 GLN Chi-restraints excluded: chain Y residue 461 ASP Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 496 ILE Chi-restraints excluded: chain Z residue 351 VAL Chi-restraints excluded: chain Z residue 437 GLN Chi-restraints excluded: chain a residue 337 THR Chi-restraints excluded: chain a residue 450 MET Chi-restraints excluded: chain c residue 367 GLU Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain d residue 172 GLN Chi-restraints excluded: chain h residue 174 LEU Chi-restraints excluded: chain O residue 19 LEU Chi-restraints excluded: chain O residue 85 ARG Chi-restraints excluded: chain O residue 95 THR Chi-restraints excluded: chain O residue 138 LEU Chi-restraints excluded: chain O residue 179 ASP Chi-restraints excluded: chain O residue 212 VAL Chi-restraints excluded: chain O residue 216 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 524 optimal weight: 20.0000 chunk 338 optimal weight: 30.0000 chunk 506 optimal weight: 30.0000 chunk 255 optimal weight: 40.0000 chunk 166 optimal weight: 10.0000 chunk 164 optimal weight: 9.9990 chunk 539 optimal weight: 20.0000 chunk 577 optimal weight: 6.9990 chunk 419 optimal weight: 1.9990 chunk 79 optimal weight: 9.9990 chunk 666 optimal weight: 10.0000 overall best weight: 7.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 521 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 174 ASN ** n 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 324 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4797 moved from start: 0.5551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 69412 Z= 0.297 Angle : 0.708 18.556 93930 Z= 0.374 Chirality : 0.047 0.276 10704 Planarity : 0.006 0.076 12361 Dihedral : 5.234 65.703 9913 Min Nonbonded Distance : 2.399 Molprobity Statistics. All-atom Clashscore : 32.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.85 % Favored : 94.15 % Rotamer: Outliers : 2.25 % Allowed : 17.21 % Favored : 80.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.59 (0.09), residues: 8825 helix: 0.46 (0.08), residues: 3571 sheet: -1.03 (0.12), residues: 1830 loop : -0.77 (0.11), residues: 3424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP T 429 HIS 0.006 0.001 HIS c 365 PHE 0.037 0.002 PHE X 355 TYR 0.038 0.003 TYR I 103 ARG 0.009 0.001 ARG E 494 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 377 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 219 time to evaluate : 5.757 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: F 486 MET cc_start: 1.0000 (mtt) cc_final: -1.0000 (mtt) REVERT: k 79 ILE cc_start: -0.9639 (OUTLIER) cc_final: -0.9993 (mt) REVERT: H 14 ARG cc_start: 0.9428 (OUTLIER) cc_final: 0.2075 (tpm170) REVERT: J 103 TYR cc_start: 0.9932 (m-80) cc_final: 0.9343 (m-80) REVERT: K 118 TYR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (m-80) REVERT: P 355 PHE cc_start: 0.9211 (t80) cc_final: 0.8991 (t80) REVERT: U 454 TYR cc_start: 0.0958 (OUTLIER) cc_final: -0.3359 (t80) REVERT: V 386 MET cc_start: 0.8926 (mtm) cc_final: 0.5333 (mtp) outliers start: 158 outliers final: 124 residues processed: 369 average time/residue: 0.6641 time to fit residues: 423.9888 Evaluate side-chains 337 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 209 time to evaluate : 5.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 490 ILE Chi-restraints excluded: chain A residue 582 VAL Chi-restraints excluded: chain B residue 179 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 411 VAL Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 509 TYR Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 368 VAL Chi-restraints excluded: chain E residue 310 LEU Chi-restraints excluded: chain E residue 379 THR Chi-restraints excluded: chain F residue 420 MET Chi-restraints excluded: chain F residue 453 LEU Chi-restraints excluded: chain F residue 456 PHE Chi-restraints excluded: chain F residue 457 LEU Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 176 SER Chi-restraints excluded: chain k residue 225 ILE Chi-restraints excluded: chain k residue 230 LEU Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 72 ASP Chi-restraints excluded: chain l residue 89 TYR Chi-restraints excluded: chain l residue 97 ARG Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 95 THR Chi-restraints excluded: chain m residue 133 THR Chi-restraints excluded: chain m residue 142 THR Chi-restraints excluded: chain m residue 179 ASP Chi-restraints excluded: chain m residue 212 VAL Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 133 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain o residue 19 LEU Chi-restraints excluded: chain o residue 31 VAL Chi-restraints excluded: chain o residue 89 TYR Chi-restraints excluded: chain o residue 133 THR Chi-restraints excluded: chain o residue 137 GLU Chi-restraints excluded: chain o residue 225 ILE Chi-restraints excluded: chain o residue 226 THR Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 138 LEU Chi-restraints excluded: chain G residue 226 THR Chi-restraints excluded: chain H residue 14 ARG Chi-restraints excluded: chain H residue 48 ARG Chi-restraints excluded: chain H residue 85 ARG Chi-restraints excluded: chain H residue 89 TYR Chi-restraints excluded: chain H residue 95 THR Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 174 ASN Chi-restraints excluded: chain H residue 176 SER Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain I residue 81 PHE Chi-restraints excluded: chain I residue 133 THR Chi-restraints excluded: chain I residue 181 LEU Chi-restraints excluded: chain I residue 226 THR Chi-restraints excluded: chain J residue 76 ARG Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain K residue 89 TYR Chi-restraints excluded: chain K residue 95 THR Chi-restraints excluded: chain K residue 118 TYR Chi-restraints excluded: chain K residue 159 THR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 225 ILE Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain L residue 90 ASP Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 153 PHE Chi-restraints excluded: chain L residue 225 ILE Chi-restraints excluded: chain M residue 74 LEU Chi-restraints excluded: chain M residue 95 THR Chi-restraints excluded: chain M residue 133 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain N residue 133 THR Chi-restraints excluded: chain N residue 225 ILE Chi-restraints excluded: chain Q residue 366 TYR Chi-restraints excluded: chain Q residue 399 LEU Chi-restraints excluded: chain Q residue 401 LEU Chi-restraints excluded: chain Q residue 445 PHE Chi-restraints excluded: chain R residue 403 LEU Chi-restraints excluded: chain R residue 445 PHE Chi-restraints excluded: chain R residue 456 GLN Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 314 MET Chi-restraints excluded: chain T residue 437 GLN Chi-restraints excluded: chain T residue 445 PHE Chi-restraints excluded: chain T residue 456 GLN Chi-restraints excluded: chain U residue 359 TYR Chi-restraints excluded: chain U residue 454 TYR Chi-restraints excluded: chain V residue 313 VAL Chi-restraints excluded: chain V residue 345 ILE Chi-restraints excluded: chain V residue 366 TYR Chi-restraints excluded: chain V residue 445 PHE Chi-restraints excluded: chain W residue 313 VAL Chi-restraints excluded: chain W residue 445 PHE Chi-restraints excluded: chain W residue 469 GLU Chi-restraints excluded: chain W residue 490 ILE Chi-restraints excluded: chain W residue 495 VAL Chi-restraints excluded: chain X residue 351 VAL Chi-restraints excluded: chain X residue 367 GLU Chi-restraints excluded: chain X residue 498 ASP Chi-restraints excluded: chain Y residue 326 ILE Chi-restraints excluded: chain Y residue 456 GLN Chi-restraints excluded: chain Y residue 461 ASP Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 496 ILE Chi-restraints excluded: chain Z residue 351 VAL Chi-restraints excluded: chain Z residue 355 PHE Chi-restraints excluded: chain Z residue 456 GLN Chi-restraints excluded: chain a residue 337 THR Chi-restraints excluded: chain a residue 366 TYR Chi-restraints excluded: chain a residue 450 MET Chi-restraints excluded: chain c residue 367 GLU Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain c residue 456 GLN Chi-restraints excluded: chain d residue 172 GLN Chi-restraints excluded: chain h residue 174 LEU Chi-restraints excluded: chain O residue 19 LEU Chi-restraints excluded: chain O residue 85 ARG Chi-restraints excluded: chain O residue 89 TYR Chi-restraints excluded: chain O residue 95 THR Chi-restraints excluded: chain O residue 138 LEU Chi-restraints excluded: chain O residue 179 ASP Chi-restraints excluded: chain O residue 212 VAL Chi-restraints excluded: chain O residue 216 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 771 optimal weight: 10.0000 chunk 812 optimal weight: 20.0000 chunk 741 optimal weight: 0.6980 chunk 790 optimal weight: 6.9990 chunk 475 optimal weight: 9.9990 chunk 344 optimal weight: 3.9990 chunk 620 optimal weight: 4.9990 chunk 242 optimal weight: 40.0000 chunk 714 optimal weight: 10.0000 chunk 747 optimal weight: 9.9990 chunk 787 optimal weight: 9.9990 overall best weight: 5.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 521 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 152 HIS ** H 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 45 ASN N 45 ASN ** N 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 324 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 105 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4731 moved from start: 0.5656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 69412 Z= 0.238 Angle : 0.668 13.301 93930 Z= 0.350 Chirality : 0.046 0.203 10704 Planarity : 0.005 0.054 12361 Dihedral : 5.095 65.305 9913 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 27.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.19 % Favored : 94.81 % Rotamer: Outliers : 2.01 % Allowed : 17.54 % Favored : 80.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.43 (0.09), residues: 8825 helix: 0.69 (0.08), residues: 3576 sheet: -1.12 (0.12), residues: 1786 loop : -0.69 (0.11), residues: 3463 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP T 429 HIS 0.010 0.001 HIS m 129 PHE 0.034 0.002 PHE X 355 TYR 0.026 0.002 TYR M 89 ARG 0.007 0.001 ARG m 219 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 363 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 222 time to evaluate : 5.757 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: o 156 MET cc_start: -0.4305 (mtt) cc_final: -0.4545 (mtt) REVERT: H 14 ARG cc_start: 0.9587 (OUTLIER) cc_final: 0.1738 (tpm170) REVERT: I 216 ASN cc_start: 0.7641 (t0) cc_final: 0.7297 (t0) REVERT: J 103 TYR cc_start: 0.9872 (m-80) cc_final: 0.8936 (m-80) REVERT: K 118 TYR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (m-80) REVERT: V 386 MET cc_start: 0.8948 (mtm) cc_final: 0.6220 (mtp) REVERT: V 399 LEU cc_start: 1.0000 (pp) cc_final: -1.0000 (mm) REVERT: Z 450 MET cc_start: 0.6454 (tmm) cc_final: 0.2499 (tmm) outliers start: 141 outliers final: 113 residues processed: 354 average time/residue: 0.6493 time to fit residues: 396.9328 Evaluate side-chains 330 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 215 time to evaluate : 5.657 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 490 ILE Chi-restraints excluded: chain A residue 582 VAL Chi-restraints excluded: chain B residue 179 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 411 VAL Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 509 TYR Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 368 VAL Chi-restraints excluded: chain E residue 310 LEU Chi-restraints excluded: chain E residue 379 THR Chi-restraints excluded: chain F residue 116 PHE Chi-restraints excluded: chain F residue 420 MET Chi-restraints excluded: chain F residue 453 LEU Chi-restraints excluded: chain F residue 456 PHE Chi-restraints excluded: chain F residue 457 LEU Chi-restraints excluded: chain k residue 138 LEU Chi-restraints excluded: chain k residue 176 SER Chi-restraints excluded: chain k residue 230 LEU Chi-restraints excluded: chain l residue 81 PHE Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 133 THR Chi-restraints excluded: chain m residue 142 THR Chi-restraints excluded: chain m residue 179 ASP Chi-restraints excluded: chain m residue 212 VAL Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 133 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 168 LYS Chi-restraints excluded: chain o residue 19 LEU Chi-restraints excluded: chain o residue 31 VAL Chi-restraints excluded: chain o residue 89 TYR Chi-restraints excluded: chain o residue 133 THR Chi-restraints excluded: chain o residue 225 ILE Chi-restraints excluded: chain o residue 226 THR Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 226 THR Chi-restraints excluded: chain H residue 14 ARG Chi-restraints excluded: chain H residue 89 TYR Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 95 THR Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 176 SER Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain I residue 81 PHE Chi-restraints excluded: chain I residue 133 THR Chi-restraints excluded: chain I residue 181 LEU Chi-restraints excluded: chain I residue 226 THR Chi-restraints excluded: chain J residue 76 ARG Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain K residue 89 TYR Chi-restraints excluded: chain K residue 95 THR Chi-restraints excluded: chain K residue 118 TYR Chi-restraints excluded: chain K residue 133 THR Chi-restraints excluded: chain K residue 159 THR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 225 ILE Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain L residue 76 ARG Chi-restraints excluded: chain L residue 90 ASP Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 179 ASP Chi-restraints excluded: chain L residue 225 ILE Chi-restraints excluded: chain M residue 74 LEU Chi-restraints excluded: chain M residue 95 THR Chi-restraints excluded: chain M residue 114 GLN Chi-restraints excluded: chain M residue 133 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain N residue 133 THR Chi-restraints excluded: chain N residue 225 ILE Chi-restraints excluded: chain P residue 345 ILE Chi-restraints excluded: chain P residue 456 GLN Chi-restraints excluded: chain Q residue 366 TYR Chi-restraints excluded: chain Q residue 399 LEU Chi-restraints excluded: chain Q residue 401 LEU Chi-restraints excluded: chain Q residue 445 PHE Chi-restraints excluded: chain R residue 403 LEU Chi-restraints excluded: chain R residue 445 PHE Chi-restraints excluded: chain R residue 456 GLN Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 314 MET Chi-restraints excluded: chain T residue 445 PHE Chi-restraints excluded: chain T residue 456 GLN Chi-restraints excluded: chain U residue 359 TYR Chi-restraints excluded: chain V residue 313 VAL Chi-restraints excluded: chain V residue 366 TYR Chi-restraints excluded: chain V residue 445 PHE Chi-restraints excluded: chain W residue 313 VAL Chi-restraints excluded: chain W residue 445 PHE Chi-restraints excluded: chain W residue 469 GLU Chi-restraints excluded: chain W residue 495 VAL Chi-restraints excluded: chain X residue 367 GLU Chi-restraints excluded: chain X residue 386 MET Chi-restraints excluded: chain Y residue 456 GLN Chi-restraints excluded: chain Y residue 461 ASP Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 496 ILE Chi-restraints excluded: chain Z residue 351 VAL Chi-restraints excluded: chain Z residue 437 GLN Chi-restraints excluded: chain a residue 337 THR Chi-restraints excluded: chain a residue 450 MET Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain d residue 172 GLN Chi-restraints excluded: chain h residue 174 LEU Chi-restraints excluded: chain O residue 19 LEU Chi-restraints excluded: chain O residue 85 ARG Chi-restraints excluded: chain O residue 95 THR Chi-restraints excluded: chain O residue 138 LEU Chi-restraints excluded: chain O residue 179 ASP Chi-restraints excluded: chain O residue 212 VAL Chi-restraints excluded: chain O residue 216 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 519 optimal weight: 20.0000 chunk 835 optimal weight: 20.0000 chunk 510 optimal weight: 3.9990 chunk 396 optimal weight: 0.9990 chunk 581 optimal weight: 8.9990 chunk 876 optimal weight: 20.0000 chunk 806 optimal weight: 20.0000 chunk 698 optimal weight: 4.9990 chunk 72 optimal weight: 50.0000 chunk 539 optimal weight: 20.0000 chunk 428 optimal weight: 7.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 348 HIS ** A 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 521 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 108 HIS ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 566 ASN ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 51 GLN ** l 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 45 ASN ** M 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 ASN ** N 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 437 GLN ** U 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 172 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4732 moved from start: 0.5852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 69412 Z= 0.239 Angle : 0.677 16.956 93930 Z= 0.355 Chirality : 0.046 0.234 10704 Planarity : 0.005 0.067 12361 Dihedral : 5.070 64.124 9913 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 28.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.33 % Favored : 94.67 % Rotamer: Outliers : 1.82 % Allowed : 17.87 % Favored : 80.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.38 (0.09), residues: 8825 helix: 0.75 (0.08), residues: 3578 sheet: -1.13 (0.12), residues: 1802 loop : -0.67 (0.11), residues: 3445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP T 429 HIS 0.005 0.001 HIS m 129 PHE 0.034 0.002 PHE X 355 TYR 0.027 0.002 TYR N 118 ARG 0.017 0.001 ARG a 388 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17650 Ramachandran restraints generated. 8825 Oldfield, 0 Emsley, 8825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 354 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 226 time to evaluate : 5.736 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: k 79 ILE cc_start: -0.9588 (OUTLIER) cc_final: -0.9855 (mt) REVERT: H 14 ARG cc_start: 0.9451 (OUTLIER) cc_final: 0.2985 (tpm170) REVERT: I 216 ASN cc_start: 0.7708 (t0) cc_final: 0.7393 (t0) REVERT: J 103 TYR cc_start: 0.9939 (m-80) cc_final: 0.9043 (m-80) REVERT: K 118 TYR cc_start: 1.0000 (OUTLIER) cc_final: -1.0000 (m-80) REVERT: V 386 MET cc_start: 0.8847 (mtm) cc_final: 0.6005 (mtp) REVERT: V 399 LEU cc_start: 1.0000 (pp) cc_final: -1.0000 (mm) REVERT: Z 450 MET cc_start: 0.6533 (tmm) cc_final: 0.3066 (tmm) outliers start: 128 outliers final: 114 residues processed: 346 average time/residue: 0.6624 time to fit residues: 394.7382 Evaluate side-chains 337 residues out of total 7024 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 220 time to evaluate : 5.689 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 490 ILE Chi-restraints excluded: chain A residue 582 VAL Chi-restraints excluded: chain B residue 179 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 411 VAL Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 509 TYR Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain D residue 242 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 368 VAL Chi-restraints excluded: chain E residue 310 LEU Chi-restraints excluded: chain E residue 379 THR Chi-restraints excluded: chain F residue 116 PHE Chi-restraints excluded: chain F residue 453 LEU Chi-restraints excluded: chain F residue 456 PHE Chi-restraints excluded: chain F residue 457 LEU Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 138 LEU Chi-restraints excluded: chain k residue 176 SER Chi-restraints excluded: chain k residue 230 LEU Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 133 THR Chi-restraints excluded: chain m residue 142 THR Chi-restraints excluded: chain m residue 179 ASP Chi-restraints excluded: chain m residue 212 VAL Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 133 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 168 LYS Chi-restraints excluded: chain o residue 19 LEU Chi-restraints excluded: chain o residue 31 VAL Chi-restraints excluded: chain o residue 89 TYR Chi-restraints excluded: chain o residue 225 ILE Chi-restraints excluded: chain o residue 226 THR Chi-restraints excluded: chain o residue 230 LEU Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 226 THR Chi-restraints excluded: chain H residue 14 ARG Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 48 ARG Chi-restraints excluded: chain H residue 89 TYR Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 133 THR Chi-restraints excluded: chain H residue 176 SER Chi-restraints excluded: chain H residue 177 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain I residue 81 PHE Chi-restraints excluded: chain I residue 133 THR Chi-restraints excluded: chain I residue 181 LEU Chi-restraints excluded: chain I residue 226 THR Chi-restraints excluded: chain J residue 76 ARG Chi-restraints excluded: chain J residue 177 LEU Chi-restraints excluded: chain J residue 230 LEU Chi-restraints excluded: chain K residue 89 TYR Chi-restraints excluded: chain K residue 95 THR Chi-restraints excluded: chain K residue 118 TYR Chi-restraints excluded: chain K residue 133 THR Chi-restraints excluded: chain K residue 159 THR Chi-restraints excluded: chain K residue 181 LEU Chi-restraints excluded: chain K residue 225 ILE Chi-restraints excluded: chain K residue 230 LEU Chi-restraints excluded: chain L residue 76 ARG Chi-restraints excluded: chain L residue 90 ASP Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 138 LEU Chi-restraints excluded: chain L residue 153 PHE Chi-restraints excluded: chain L residue 179 ASP Chi-restraints excluded: chain L residue 225 ILE Chi-restraints excluded: chain M residue 74 LEU Chi-restraints excluded: chain M residue 95 THR Chi-restraints excluded: chain M residue 133 THR Chi-restraints excluded: chain M residue 159 THR Chi-restraints excluded: chain M residue 168 LYS Chi-restraints excluded: chain N residue 133 THR Chi-restraints excluded: chain P residue 345 ILE Chi-restraints excluded: chain P residue 456 GLN Chi-restraints excluded: chain Q residue 366 TYR Chi-restraints excluded: chain Q residue 399 LEU Chi-restraints excluded: chain Q residue 401 LEU Chi-restraints excluded: chain Q residue 445 PHE Chi-restraints excluded: chain R residue 403 LEU Chi-restraints excluded: chain R residue 445 PHE Chi-restraints excluded: chain R residue 456 GLN Chi-restraints excluded: chain T residue 313 VAL Chi-restraints excluded: chain T residue 314 MET Chi-restraints excluded: chain T residue 445 PHE Chi-restraints excluded: chain U residue 359 TYR Chi-restraints excluded: chain U residue 362 GLU Chi-restraints excluded: chain V residue 313 VAL Chi-restraints excluded: chain V residue 366 TYR Chi-restraints excluded: chain V residue 445 PHE Chi-restraints excluded: chain W residue 313 VAL Chi-restraints excluded: chain W residue 445 PHE Chi-restraints excluded: chain W residue 469 GLU Chi-restraints excluded: chain W residue 495 VAL Chi-restraints excluded: chain X residue 367 GLU Chi-restraints excluded: chain Y residue 456 GLN Chi-restraints excluded: chain Y residue 461 ASP Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 496 ILE Chi-restraints excluded: chain Z residue 351 VAL Chi-restraints excluded: chain Z residue 437 GLN Chi-restraints excluded: chain a residue 337 THR Chi-restraints excluded: chain a residue 450 MET Chi-restraints excluded: chain a residue 456 GLN Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain d residue 172 GLN Chi-restraints excluded: chain h residue 174 LEU Chi-restraints excluded: chain O residue 19 LEU Chi-restraints excluded: chain O residue 85 ARG Chi-restraints excluded: chain O residue 95 THR Chi-restraints excluded: chain O residue 138 LEU Chi-restraints excluded: chain O residue 179 ASP Chi-restraints excluded: chain O residue 212 VAL Chi-restraints excluded: chain O residue 216 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 880 random chunks: chunk 554 optimal weight: 0.9990 chunk 743 optimal weight: 5.9990 chunk 213 optimal weight: 5.9990 chunk 643 optimal weight: 30.0000 chunk 103 optimal weight: 50.0000 chunk 194 optimal weight: 20.0000 chunk 699 optimal weight: 1.9990 chunk 292 optimal weight: 8.9990 chunk 718 optimal weight: 20.0000 chunk 88 optimal weight: 7.9990 chunk 128 optimal weight: 20.0000 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 521 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 460 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 172 HIS ** D 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 45 ASN ** N 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 381 ASN ** T 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 390 ASN ** U 396 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 437 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3875 r_free = 0.3875 target = 0.110491 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.3795 r_free = 0.3795 target = 0.106182 restraints weight = 518752.777| |-----------------------------------------------------------------------------| r_work (start): 0.3744 rms_B_bonded: 2.28 r_work: 0.3576 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work (final): 0.3576 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6300 moved from start: 0.5968 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 69412 Z= 0.220 Angle : 0.666 13.635 93930 Z= 0.347 Chirality : 0.045 0.228 10704 Planarity : 0.005 0.063 12361 Dihedral : 4.993 62.164 9913 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 26.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 1.78 % Allowed : 18.15 % Favored : 80.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.27 (0.09), residues: 8825 helix: 0.87 (0.08), residues: 3573 sheet: -1.12 (0.12), residues: 1808 loop : -0.61 (0.11), residues: 3444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP T 429 HIS 0.006 0.001 HIS m 129 PHE 0.034 0.002 PHE X 355 TYR 0.036 0.002 TYR N 118 ARG 0.018 0.001 ARG a 388 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10832.09 seconds wall clock time: 193 minutes 22.80 seconds (11602.80 seconds total)