Starting phenix.real_space_refine on Mon Jul 22 03:26:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pm0_17755/07_2024/8pm0_17755_neut.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pm0_17755/07_2024/8pm0_17755.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pm0_17755/07_2024/8pm0_17755.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pm0_17755/07_2024/8pm0_17755.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pm0_17755/07_2024/8pm0_17755_neut.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8pm0_17755/07_2024/8pm0_17755_neut.cif" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 141 atoms to isotropic. 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: 6 Type Number sf(0) Gaussians P 33 5.49 5 Mg 1 5.21 5 S 120 5.16 5 C 10367 2.51 5 N 2906 2.21 5 O 3242 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 298": "OE1" <-> "OE2" Residue "A GLU 457": "OE1" <-> "OE2" Residue "A GLU 613": "OE1" <-> "OE2" Residue "A GLU 617": "OE1" <-> "OE2" Residue "A GLU 661": "OE1" <-> "OE2" Residue "B GLU 148": "OE1" <-> "OE2" Residue "B GLU 232": "OE1" <-> "OE2" Residue "B GLU 656": "OE1" <-> "OE2" Residue "C GLU 2": "OE1" <-> "OE2" Residue "C GLU 165": "OE1" <-> "OE2" Residue "C GLU 305": "OE1" <-> "OE2" Residue "C GLU 492": "OE1" <-> "OE2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 16669 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 5748 Number of conformers: 1 Conformer: "" Number of residues, atoms: 708, 5748 Classifications: {'peptide': 708} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 32, 'TRANS': 675} Chain breaks: 1 Chain: "B" Number of atoms: 5850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 735, 5850 Classifications: {'peptide': 735} Incomplete info: {'backbone_only': 1} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 702} Chain breaks: 1 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 4283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 537, 4283 Classifications: {'peptide': 537} Link IDs: {'PTRANS': 19, 'TRANS': 517} Chain: "V" Number of atoms: 659 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 659 Classifications: {'RNA': 31} Modifications used: {'p5*END': 1, 'rna2p_pur': 4, 'rna2p_pyr': 3, 'rna3p_pur': 11, 'rna3p_pyr': 13} Link IDs: {'rna2p': 7, 'rna3p': 23} Chain breaks: 1 Chain: "P" Number of atoms: 73 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 73 Classifications: {'peptide': 9} Link IDs: {'PTRANS': 2, 'TRANS': 6} Chain: "G" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 55 Classifications: {'peptide': 7} Link IDs: {'PTRANS': 2, 'TRANS': 4} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Time building chain proxies: 10.00, per 1000 atoms: 0.60 Number of scatterers: 16669 At special positions: 0 Unit cell: (96.6, 122.64, 145.32, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 120 16.00 P 33 15.00 Mg 1 11.99 O 3242 8.00 N 2906 7.00 C 10367 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 6.80 Conformation dependent library (CDL) restraints added in 3.0 seconds 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3770 Finding SS restraints... Secondary structure from input PDB file: 83 helices and 21 sheets defined 50.0% alpha, 14.1% beta 6 base pairs and 18 stacking pairs defined. Time for finding SS restraints: 5.50 Creating SS restraints... Processing helix chain 'A' and resid 1 through 8 Processing helix chain 'A' and resid 10 through 24 removed outlier: 3.812A pdb=" N TYR A 24 " --> pdb=" O ALA A 20 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 50 Processing helix chain 'A' and resid 83 through 99 Processing helix chain 'A' and resid 126 through 139 removed outlier: 3.644A pdb=" N TYR A 130 " --> pdb=" O GLU A 126 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 160 No H-bonds generated for 'chain 'A' and resid 158 through 160' Processing helix chain 'A' and resid 164 through 186 Processing helix chain 'A' and resid 208 through 217 Processing helix chain 'A' and resid 225 through 235 Processing helix chain 'A' and resid 240 through 249 Processing helix chain 'A' and resid 302 through 313 Processing helix chain 'A' and resid 330 through 350 removed outlier: 3.636A pdb=" N TYR A 334 " --> pdb=" O ILE A 330 " (cutoff:3.500A) Processing helix chain 'A' and resid 363 through 370 Processing helix chain 'A' and resid 380 through 384 Processing helix chain 'A' and resid 405 through 415 removed outlier: 3.663A pdb=" N SER A 409 " --> pdb=" O CYS A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 433 through 452 removed outlier: 4.295A pdb=" N HIS A 452 " --> pdb=" O ALA A 448 " (cutoff:3.500A) Processing helix chain 'A' and resid 453 through 476 Processing helix chain 'A' and resid 529 through 538 Proline residue: A 534 - end of helix removed outlier: 3.815A pdb=" N GLU A 538 " --> pdb=" O HIS A 535 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 580 Processing helix chain 'A' and resid 583 through 601 removed outlier: 3.508A pdb=" N GLN A 587 " --> pdb=" O ARG A 583 " (cutoff:3.500A) Processing helix chain 'A' and resid 607 through 615 removed outlier: 3.616A pdb=" N LYS A 615 " --> pdb=" O PHE A 611 " (cutoff:3.500A) Processing helix chain 'A' and resid 632 through 650 Processing helix chain 'A' and resid 652 through 674 removed outlier: 4.043A pdb=" N LYS A 664 " --> pdb=" O ALA A 660 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU A 665 " --> pdb=" O GLU A 661 " (cutoff:3.500A) Processing helix chain 'A' and resid 682 through 692 Processing helix chain 'A' and resid 697 through 715 removed outlier: 3.631A pdb=" N LEU A 715 " --> pdb=" O LEU A 711 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 11 Processing helix chain 'B' and resid 14 through 22 removed outlier: 5.849A pdb=" N SER B 19 " --> pdb=" O ASN B 16 " (cutoff:3.500A) Processing helix chain 'B' and resid 35 through 49 Processing helix chain 'B' and resid 84 through 99 Processing helix chain 'B' and resid 101 through 117 removed outlier: 3.772A pdb=" N GLN B 116 " --> pdb=" O GLU B 112 " (cutoff:3.500A) Processing helix chain 'B' and resid 118 through 124 Processing helix chain 'B' and resid 138 through 153 Processing helix chain 'B' and resid 156 through 161 removed outlier: 3.899A pdb=" N SER B 160 " --> pdb=" O ALA B 157 " (cutoff:3.500A) Processing helix chain 'B' and resid 162 through 175 removed outlier: 3.693A pdb=" N ASP B 175 " --> pdb=" O MET B 171 " (cutoff:3.500A) Processing helix chain 'B' and resid 214 through 222 Processing helix chain 'B' and resid 248 through 265 removed outlier: 3.786A pdb=" N LYS B 265 " --> pdb=" O SER B 261 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 291 Processing helix chain 'B' and resid 308 through 313 removed outlier: 3.512A pdb=" N GLN B 313 " --> pdb=" O TRP B 309 " (cutoff:3.500A) Processing helix chain 'B' and resid 314 through 326 Processing helix chain 'B' and resid 330 through 346 removed outlier: 4.537A pdb=" N ALA B 340 " --> pdb=" O VAL B 336 " (cutoff:3.500A) Proline residue: B 341 - end of helix Processing helix chain 'B' and resid 371 through 373 No H-bonds generated for 'chain 'B' and resid 371 through 373' Processing helix chain 'B' and resid 382 through 393 Processing helix chain 'B' and resid 414 through 426 Processing helix chain 'B' and resid 428 through 433 Processing helix chain 'B' and resid 455 through 473 Processing helix chain 'B' and resid 505 through 512 Proline residue: B 510 - end of helix Processing helix chain 'B' and resid 518 through 536 Processing helix chain 'B' and resid 540 through 560 Processing helix chain 'B' and resid 572 through 583 Processing helix chain 'B' and resid 585 through 589 Processing helix chain 'B' and resid 590 through 594 Processing helix chain 'B' and resid 607 through 612 Processing helix chain 'B' and resid 613 through 616 Processing helix chain 'B' and resid 617 through 625 Processing helix chain 'B' and resid 636 through 640 Processing helix chain 'B' and resid 672 through 678 removed outlier: 6.361A pdb=" N SER B 678 " --> pdb=" O LEU B 675 " (cutoff:3.500A) Processing helix chain 'B' and resid 679 through 700 removed outlier: 4.057A pdb=" N LEU B 683 " --> pdb=" O GLN B 679 " (cutoff:3.500A) Processing helix chain 'B' and resid 701 through 705 removed outlier: 3.791A pdb=" N SER B 704 " --> pdb=" O PRO B 701 " (cutoff:3.500A) Processing helix chain 'B' and resid 713 through 732 Processing helix chain 'B' and resid 736 through 756 removed outlier: 3.833A pdb=" N ARG B 755 " --> pdb=" O GLU B 751 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN B 756 " --> pdb=" O GLU B 752 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 13 removed outlier: 3.983A pdb=" N GLN C 13 " --> pdb=" O ASP C 9 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 23 Processing helix chain 'C' and resid 24 through 32 removed outlier: 4.019A pdb=" N ALA C 29 " --> pdb=" O VAL C 25 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ILE C 30 " --> pdb=" O ASP C 26 " (cutoff:3.500A) Processing helix chain 'C' and resid 42 through 51 Processing helix chain 'C' and resid 62 through 67 Processing helix chain 'C' and resid 92 through 103 removed outlier: 3.827A pdb=" N VAL C 96 " --> pdb=" O SER C 92 " (cutoff:3.500A) Processing helix chain 'C' and resid 110 through 115 Processing helix chain 'C' and resid 115 through 128 Processing helix chain 'C' and resid 155 through 168 Processing helix chain 'C' and resid 169 through 172 removed outlier: 3.520A pdb=" N VAL C 172 " --> pdb=" O PRO C 169 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 169 through 172' Processing helix chain 'C' and resid 179 through 193 Processing helix chain 'C' and resid 199 through 212 Processing helix chain 'C' and resid 228 through 230 No H-bonds generated for 'chain 'C' and resid 228 through 230' Processing helix chain 'C' and resid 231 through 236 Processing helix chain 'C' and resid 250 through 273 removed outlier: 3.861A pdb=" N VAL C 272 " --> pdb=" O ARG C 268 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER C 273 " --> pdb=" O ARG C 269 " (cutoff:3.500A) Processing helix chain 'C' and resid 275 through 286 Processing helix chain 'C' and resid 294 through 299 Processing helix chain 'C' and resid 305 through 316 removed outlier: 3.651A pdb=" N MET C 315 " --> pdb=" O CYS C 311 " (cutoff:3.500A) Processing helix chain 'C' and resid 390 through 406 removed outlier: 3.748A pdb=" N GLN C 406 " --> pdb=" O MET C 402 " (cutoff:3.500A) Processing helix chain 'C' and resid 407 through 412 Processing helix chain 'C' and resid 429 through 441 removed outlier: 3.581A pdb=" N ASP C 441 " --> pdb=" O HIS C 437 " (cutoff:3.500A) Processing helix chain 'C' and resid 442 through 448 Processing helix chain 'C' and resid 514 through 518 Processing sheet with id=AA1, first strand: chain 'A' and resid 76 through 78 removed outlier: 6.328A pdb=" N PHE A 117 " --> pdb=" O HIS A 144 " (cutoff:3.500A) removed outlier: 7.700A pdb=" N HIS A 146 " --> pdb=" O PHE A 117 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N GLU A 119 " --> pdb=" O HIS A 146 " (cutoff:3.500A) removed outlier: 7.334A pdb=" N PHE A 148 " --> pdb=" O GLU A 119 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N GLY A 121 " --> pdb=" O PHE A 148 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 258 through 259 Processing sheet with id=AA3, first strand: chain 'A' and resid 290 through 293 removed outlier: 7.322A pdb=" N TYR A 501 " --> pdb=" O PHE A 525 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N VAL A 557 " --> pdb=" O LEU A 549 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LEU A 549 " --> pdb=" O VAL A 557 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N ARG A 559 " --> pdb=" O ASP A 547 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N ASP A 547 " --> pdb=" O ARG A 559 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N MET A 561 " --> pdb=" O ILE A 545 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N VAL A 542 " --> pdb=" O ILE A 323 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N GLY A 546 " --> pdb=" O GLU A 319 " (cutoff:3.500A) removed outlier: 8.123A pdb=" N GLU A 319 " --> pdb=" O GLY A 546 " (cutoff:3.500A) removed outlier: 8.871A pdb=" N MET A 548 " --> pdb=" O TRP A 317 " (cutoff:3.500A) removed outlier: 9.892A pdb=" N TRP A 317 " --> pdb=" O MET A 548 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 290 through 293 removed outlier: 6.670A pdb=" N MET A 485 " --> pdb=" O TYR A 501 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N PHE A 503 " --> pdb=" O ILE A 483 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ILE A 483 " --> pdb=" O PHE A 503 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE A 505 " --> pdb=" O GLN A 481 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N GLN A 481 " --> pdb=" O ILE A 505 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N PHE A 480 " --> pdb=" O MET A 360 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N LYS A 358 " --> pdb=" O LEU A 482 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 377 through 378 removed outlier: 5.838A pdb=" N GLU A 377 " --> pdb=" O ARG B 365 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N GLN B 367 " --> pdb=" O GLU A 377 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 627 through 631 removed outlier: 6.211A pdb=" N GLY A 631 " --> pdb=" O PRO A 620 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 54 through 57 Processing sheet with id=AA8, first strand: chain 'B' and resid 128 through 130 Processing sheet with id=AA9, first strand: chain 'B' and resid 178 through 183 Processing sheet with id=AB1, first strand: chain 'B' and resid 240 through 244 removed outlier: 6.930A pdb=" N LEU B 224 " --> pdb=" O ARG B 350 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 489 through 492 Processing sheet with id=AB3, first strand: chain 'B' and resid 642 through 645 Processing sheet with id=AB4, first strand: chain 'B' and resid 667 through 668 removed outlier: 4.585A pdb=" N ILE B 667 " --> pdb=" O THR C 58 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N MET C 90 " --> pdb=" O SER C 79 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 129 through 135 removed outlier: 5.615A pdb=" N PHE C 130 " --> pdb=" O THR C 245 " (cutoff:3.500A) removed outlier: 6.312A pdb=" N THR C 245 " --> pdb=" O PHE C 130 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 141 through 145 Processing sheet with id=AB7, first strand: chain 'C' and resid 292 through 293 Processing sheet with id=AB8, first strand: chain 'C' and resid 319 through 320 Processing sheet with id=AB9, first strand: chain 'C' and resid 323 through 325 removed outlier: 6.745A pdb=" N GLU C 362 " --> pdb=" O THR C 333 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N ALA C 377 " --> pdb=" O LEU C 381 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N LEU C 381 " --> pdb=" O ALA C 377 " (cutoff:3.500A) removed outlier: 7.985A pdb=" N ARG C 479 " --> pdb=" O ILE C 382 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N LEU C 384 " --> pdb=" O ARG C 479 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N SER C 481 " --> pdb=" O LEU C 384 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N VAL C 386 " --> pdb=" O SER C 481 " (cutoff:3.500A) removed outlier: 7.675A pdb=" N VAL C 478 " --> pdb=" O ILE C 463 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ILE C 463 " --> pdb=" O VAL C 478 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 338 through 345 Processing sheet with id=AC2, first strand: chain 'C' and resid 452 through 453 Processing sheet with id=AC3, first strand: chain 'C' and resid 496 through 498 removed outlier: 3.777A pdb=" N LEU C 513 " --> pdb=" O VAL C 504 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ASP C 506 " --> pdb=" O VAL C 511 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N VAL C 511 " --> pdb=" O ASP C 506 " (cutoff:3.500A) 811 hydrogen bonds defined for protein. 2232 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 15 hydrogen bonds 30 hydrogen bond angles 0 basepair planarities 6 basepair parallelities 18 stacking parallelities Total time for adding SS restraints: 5.65 Time building geometry restraints manager: 7.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 5352 1.34 - 1.46: 2954 1.46 - 1.58: 8471 1.58 - 1.70: 68 1.70 - 1.82: 208 Bond restraints: 17053 Sorted by residual: bond pdb=" N MET C 1 " pdb=" CA MET C 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.93e+00 bond pdb=" N MET B 1 " pdb=" CA MET B 1 " ideal model delta sigma weight residual 1.458 1.489 -0.031 1.90e-02 2.77e+03 2.66e+00 bond pdb=" CB GLU B 267 " pdb=" CG GLU B 267 " ideal model delta sigma weight residual 1.520 1.551 -0.031 3.00e-02 1.11e+03 1.05e+00 bond pdb=" C LYS B 353 " pdb=" N GLY B 354 " ideal model delta sigma weight residual 1.335 1.328 0.007 7.50e-03 1.78e+04 8.80e-01 bond pdb=" CA GLY B 354 " pdb=" C GLY B 354 " ideal model delta sigma weight residual 1.522 1.511 0.011 1.30e-02 5.92e+03 7.60e-01 ... (remaining 17048 not shown) Histogram of bond angle deviations from ideal: 100.08 - 106.87: 643 106.87 - 113.66: 9430 113.66 - 120.45: 6489 120.45 - 127.23: 6358 127.23 - 134.02: 227 Bond angle restraints: 23147 Sorted by residual: angle pdb=" N ILE A 323 " pdb=" CA ILE A 323 " pdb=" C ILE A 323 " ideal model delta sigma weight residual 111.56 108.63 2.93 8.60e-01 1.35e+00 1.16e+01 angle pdb=" CB MET B 407 " pdb=" CG MET B 407 " pdb=" SD MET B 407 " ideal model delta sigma weight residual 112.70 120.80 -8.10 3.00e+00 1.11e-01 7.30e+00 angle pdb=" N ILE B 248 " pdb=" CA ILE B 248 " pdb=" C ILE B 248 " ideal model delta sigma weight residual 113.20 110.89 2.31 9.60e-01 1.09e+00 5.77e+00 angle pdb=" CA GLY B 500 " pdb=" C GLY B 500 " pdb=" N PHE B 501 " ideal model delta sigma weight residual 115.62 117.36 -1.74 7.60e-01 1.73e+00 5.25e+00 angle pdb=" CB GLU B 267 " pdb=" CG GLU B 267 " pdb=" CD GLU B 267 " ideal model delta sigma weight residual 112.60 116.46 -3.86 1.70e+00 3.46e-01 5.15e+00 ... (remaining 23142 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.82: 8851 17.82 - 35.65: 1110 35.65 - 53.47: 382 53.47 - 71.29: 123 71.29 - 89.11: 41 Dihedral angle restraints: 10507 sinusoidal: 4690 harmonic: 5817 Sorted by residual: dihedral pdb=" CB GLU A 457 " pdb=" CG GLU A 457 " pdb=" CD GLU A 457 " pdb=" OE1 GLU A 457 " ideal model delta sinusoidal sigma weight residual 0.00 89.11 -89.11 1 3.00e+01 1.11e-03 1.05e+01 dihedral pdb=" CB GLU A 56 " pdb=" CG GLU A 56 " pdb=" CD GLU A 56 " pdb=" OE1 GLU A 56 " ideal model delta sinusoidal sigma weight residual 0.00 -88.18 88.18 1 3.00e+01 1.11e-03 1.03e+01 dihedral pdb=" CB GLU B 78 " pdb=" CG GLU B 78 " pdb=" CD GLU B 78 " pdb=" OE1 GLU B 78 " ideal model delta sinusoidal sigma weight residual 0.00 -87.11 87.11 1 3.00e+01 1.11e-03 1.01e+01 ... (remaining 10504 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.028: 1625 0.028 - 0.057: 681 0.057 - 0.085: 138 0.085 - 0.114: 95 0.114 - 0.142: 35 Chirality restraints: 2574 Sorted by residual: chirality pdb=" CA ILE C 385 " pdb=" N ILE C 385 " pdb=" C ILE C 385 " pdb=" CB ILE C 385 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.07e-01 chirality pdb=" CA ILE B 450 " pdb=" N ILE B 450 " pdb=" C ILE B 450 " pdb=" CB ILE B 450 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.86e-01 chirality pdb=" CA ILE B 667 " pdb=" N ILE B 667 " pdb=" C ILE B 667 " pdb=" CB ILE B 667 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.59e-01 ... (remaining 2571 not shown) Planarity restraints: 2870 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A V 4 " -0.028 2.00e-02 2.50e+03 1.26e-02 4.37e+00 pdb=" N9 A V 4 " 0.029 2.00e-02 2.50e+03 pdb=" C8 A V 4 " 0.001 2.00e-02 2.50e+03 pdb=" N7 A V 4 " -0.001 2.00e-02 2.50e+03 pdb=" C5 A V 4 " 0.000 2.00e-02 2.50e+03 pdb=" C6 A V 4 " -0.003 2.00e-02 2.50e+03 pdb=" N6 A V 4 " -0.008 2.00e-02 2.50e+03 pdb=" N1 A V 4 " -0.001 2.00e-02 2.50e+03 pdb=" C2 A V 4 " 0.001 2.00e-02 2.50e+03 pdb=" N3 A V 4 " 0.004 2.00e-02 2.50e+03 pdb=" C4 A V 4 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C SER C 514 " -0.031 5.00e-02 4.00e+02 4.64e-02 3.45e+00 pdb=" N PRO C 515 " 0.080 5.00e-02 4.00e+02 pdb=" CA PRO C 515 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO C 515 " -0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA GLN A 587 " 0.008 2.00e-02 2.50e+03 1.54e-02 2.37e+00 pdb=" C GLN A 587 " -0.027 2.00e-02 2.50e+03 pdb=" O GLN A 587 " 0.010 2.00e-02 2.50e+03 pdb=" N SER A 588 " 0.009 2.00e-02 2.50e+03 ... (remaining 2867 not shown) Histogram of nonbonded interaction distances: 2.00 - 2.58: 156 2.58 - 3.16: 13863 3.16 - 3.74: 26554 3.74 - 4.32: 37627 4.32 - 4.90: 62291 Nonbonded interactions: 140491 Sorted by model distance: nonbonded pdb=" O PHE B 700 " pdb=" OG SER B 703 " model vdw 1.995 2.440 nonbonded pdb=" O ARG B 334 " pdb=" OG SER B 338 " model vdw 2.044 2.440 nonbonded pdb=" O MET C 11 " pdb=" NH1 ARG C 17 " model vdw 2.053 2.520 nonbonded pdb=" OG SER B 19 " pdb=" OG SER B 506 " model vdw 2.066 2.440 nonbonded pdb=" O MET B 409 " pdb=" N2 G V 49 " model vdw 2.085 2.520 ... (remaining 140486 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.990 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.110 Construct map_model_manager: 0.010 Extract box with map and model: 0.690 Check model and map are aligned: 0.120 Set scattering table: 0.170 Process input model: 49.980 Find NCS groups from input model: 0.240 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:11.280 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 65.650 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8378 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 0.033 17053 Z= 0.175 Angle : 0.475 8.104 23147 Z= 0.251 Chirality : 0.037 0.142 2574 Planarity : 0.003 0.046 2870 Dihedral : 19.028 89.113 6737 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 4.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 2.14 % Allowed : 25.54 % Favored : 72.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.93 (0.19), residues: 1976 helix: 1.73 (0.18), residues: 885 sheet: 0.04 (0.33), residues: 237 loop : -0.35 (0.21), residues: 854 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 438 HIS 0.002 0.001 HIS C 151 PHE 0.010 0.001 PHE C 119 TYR 0.013 0.001 TYR B 555 ARG 0.002 0.000 ARG C 3 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 215 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 177 time to evaluate : 1.962 Fit side-chains revert: symmetry clash REVERT: A 155 MET cc_start: 0.2632 (tmt) cc_final: 0.2256 (ptm) REVERT: B 227 MET cc_start: 0.8830 (pmm) cc_final: 0.8332 (pmm) REVERT: C 536 MET cc_start: 0.4509 (mmm) cc_final: 0.4292 (mmm) outliers start: 38 outliers final: 30 residues processed: 208 average time/residue: 1.2606 time to fit residues: 292.5318 Evaluate side-chains 196 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 166 time to evaluate : 1.792 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 241 CYS Chi-restraints excluded: chain A residue 286 ASP Chi-restraints excluded: chain A residue 405 CYS Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain B residue 25 THR Chi-restraints excluded: chain B residue 152 SER Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 338 SER Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 416 SER Chi-restraints excluded: chain B residue 425 ASN Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 473 VAL Chi-restraints excluded: chain B residue 592 SER Chi-restraints excluded: chain B residue 703 SER Chi-restraints excluded: chain B residue 748 SER Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 27 HIS Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 107 SER Chi-restraints excluded: chain C residue 129 THR Chi-restraints excluded: chain C residue 184 THR Chi-restraints excluded: chain C residue 230 GLU Chi-restraints excluded: chain C residue 311 CYS Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 455 ASP Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 497 SER Chi-restraints excluded: chain C residue 530 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 168 optimal weight: 2.9990 chunk 150 optimal weight: 2.9990 chunk 83 optimal weight: 2.9990 chunk 51 optimal weight: 2.9990 chunk 101 optimal weight: 0.9980 chunk 80 optimal weight: 0.0980 chunk 155 optimal weight: 2.9990 chunk 60 optimal weight: 2.9990 chunk 94 optimal weight: 0.6980 chunk 116 optimal weight: 2.9990 chunk 180 optimal weight: 10.0000 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 297 HIS A 510 HIS B 105 ASN B 184 HIS B 312 ASN B 687 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.0878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 17053 Z= 0.305 Angle : 0.560 7.303 23147 Z= 0.295 Chirality : 0.043 0.181 2574 Planarity : 0.004 0.054 2870 Dihedral : 10.948 73.735 2707 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 5.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 3.49 % Allowed : 23.96 % Favored : 72.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.63 (0.18), residues: 1976 helix: 1.41 (0.17), residues: 906 sheet: 0.11 (0.33), residues: 231 loop : -0.54 (0.20), residues: 839 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 438 HIS 0.013 0.001 HIS B 649 PHE 0.013 0.002 PHE A 520 TYR 0.016 0.002 TYR B 555 ARG 0.004 0.001 ARG C 38 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 188 time to evaluate : 1.945 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 155 MET cc_start: 0.2604 (tmt) cc_final: 0.2243 (ptm) REVERT: A 335 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.9053 (tt) REVERT: A 399 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7691 (pt0) REVERT: B 227 MET cc_start: 0.8860 (pmm) cc_final: 0.8568 (pmm) REVERT: B 425 ASN cc_start: 0.9060 (OUTLIER) cc_final: 0.8836 (t0) REVERT: B 429 LYS cc_start: 0.9031 (OUTLIER) cc_final: 0.8802 (mtmt) REVERT: B 656 GLU cc_start: 0.7217 (tt0) cc_final: 0.6954 (mm-30) REVERT: C 28 MET cc_start: 0.8482 (ttp) cc_final: 0.8178 (ttp) REVERT: C 146 ASP cc_start: 0.5925 (p0) cc_final: 0.5399 (p0) REVERT: C 368 ARG cc_start: 0.6916 (OUTLIER) cc_final: 0.6323 (mtp-110) outliers start: 62 outliers final: 25 residues processed: 231 average time/residue: 1.4250 time to fit residues: 363.8004 Evaluate side-chains 208 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 178 time to evaluate : 1.761 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 399 GLU Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 523 MET Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain B residue 45 ARG Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 260 ARG Chi-restraints excluded: chain B residue 425 ASN Chi-restraints excluded: chain B residue 429 LYS Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 592 SER Chi-restraints excluded: chain B residue 632 VAL Chi-restraints excluded: chain B residue 677 THR Chi-restraints excluded: chain B residue 709 VAL Chi-restraints excluded: chain B residue 716 GLU Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 116 LYS Chi-restraints excluded: chain C residue 184 THR Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 311 CYS Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 344 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 368 ARG Chi-restraints excluded: chain C residue 447 GLN Chi-restraints excluded: chain C residue 483 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 100 optimal weight: 1.9990 chunk 56 optimal weight: 0.8980 chunk 150 optimal weight: 0.8980 chunk 123 optimal weight: 0.5980 chunk 49 optimal weight: 2.9990 chunk 181 optimal weight: 0.9990 chunk 195 optimal weight: 9.9990 chunk 161 optimal weight: 4.9990 chunk 179 optimal weight: 0.4980 chunk 61 optimal weight: 2.9990 chunk 145 optimal weight: 0.8980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 184 HIS B 562 HIS B 649 HIS B 671 ASN B 687 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8372 moved from start: 0.1118 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 17053 Z= 0.183 Angle : 0.477 5.882 23147 Z= 0.253 Chirality : 0.039 0.164 2574 Planarity : 0.004 0.056 2870 Dihedral : 10.641 92.677 2676 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 5.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 3.27 % Allowed : 24.97 % Favored : 71.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.78 (0.19), residues: 1976 helix: 1.63 (0.17), residues: 895 sheet: 0.10 (0.33), residues: 229 loop : -0.53 (0.20), residues: 852 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 438 HIS 0.006 0.001 HIS C 151 PHE 0.011 0.001 PHE A 520 TYR 0.013 0.001 TYR B 555 ARG 0.003 0.000 ARG B 706 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 244 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 186 time to evaluate : 1.807 Fit side-chains revert: symmetry clash REVERT: A 294 ASP cc_start: 0.7704 (t0) cc_final: 0.7317 (t0) REVERT: A 335 LEU cc_start: 0.9228 (OUTLIER) cc_final: 0.9020 (tt) REVERT: A 599 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7328 (mm-30) REVERT: B 429 LYS cc_start: 0.9044 (OUTLIER) cc_final: 0.8653 (mtmt) REVERT: B 656 GLU cc_start: 0.7229 (tt0) cc_final: 0.6997 (mm-30) REVERT: C 13 GLN cc_start: 0.6810 (tm-30) cc_final: 0.6013 (tm-30) REVERT: C 28 MET cc_start: 0.8450 (ttp) cc_final: 0.8184 (ttp) REVERT: C 146 ASP cc_start: 0.6058 (p0) cc_final: 0.5484 (p0) REVERT: C 257 GLN cc_start: 0.6699 (OUTLIER) cc_final: 0.6418 (mt0) REVERT: C 396 GLU cc_start: 0.7492 (OUTLIER) cc_final: 0.6870 (tt0) outliers start: 58 outliers final: 23 residues processed: 222 average time/residue: 1.3238 time to fit residues: 325.8135 Evaluate side-chains 203 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 175 time to evaluate : 1.846 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 286 ASP Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 599 GLU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 429 LYS Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 715 VAL Chi-restraints excluded: chain B residue 716 GLU Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 116 LYS Chi-restraints excluded: chain C residue 178 THR Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 230 GLU Chi-restraints excluded: chain C residue 257 GLN Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 281 LEU Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 344 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 396 GLU Chi-restraints excluded: chain C residue 455 ASP Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 483 MET Chi-restraints excluded: chain C residue 532 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 178 optimal weight: 6.9990 chunk 136 optimal weight: 3.9990 chunk 93 optimal weight: 2.9990 chunk 20 optimal weight: 2.9990 chunk 86 optimal weight: 4.9990 chunk 121 optimal weight: 0.2980 chunk 181 optimal weight: 5.9990 chunk 192 optimal weight: 5.9990 chunk 94 optimal weight: 0.5980 chunk 172 optimal weight: 0.8980 chunk 51 optimal weight: 2.9990 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 444 ASN B 184 HIS B 649 HIS B 687 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8409 moved from start: 0.1253 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 17053 Z= 0.294 Angle : 0.530 6.788 23147 Z= 0.279 Chirality : 0.042 0.187 2574 Planarity : 0.004 0.060 2870 Dihedral : 10.603 79.332 2671 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 5.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 4.11 % Allowed : 24.07 % Favored : 71.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.59 (0.18), residues: 1976 helix: 1.46 (0.17), residues: 896 sheet: 0.19 (0.33), residues: 231 loop : -0.66 (0.20), residues: 849 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 438 HIS 0.006 0.001 HIS C 151 PHE 0.013 0.001 PHE A 520 TYR 0.016 0.001 TYR B 555 ARG 0.003 0.000 ARG B 706 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 255 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 182 time to evaluate : 1.868 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 155 MET cc_start: 0.2472 (ptm) cc_final: 0.1917 (pp-130) REVERT: A 294 ASP cc_start: 0.7801 (t0) cc_final: 0.7420 (t0) REVERT: A 335 LEU cc_start: 0.9259 (OUTLIER) cc_final: 0.9049 (tt) REVERT: A 382 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7683 (pt0) REVERT: A 399 GLU cc_start: 0.7912 (OUTLIER) cc_final: 0.7681 (pt0) REVERT: A 599 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7272 (mm-30) REVERT: B 108 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.7875 (mp) REVERT: B 124 GLN cc_start: 0.8236 (OUTLIER) cc_final: 0.7880 (mt0) REVERT: B 429 LYS cc_start: 0.9089 (OUTLIER) cc_final: 0.8826 (mttp) REVERT: C 13 GLN cc_start: 0.6808 (tm-30) cc_final: 0.6264 (tm-30) REVERT: C 28 MET cc_start: 0.8424 (ttp) cc_final: 0.8192 (ttp) REVERT: C 146 ASP cc_start: 0.6092 (p0) cc_final: 0.5564 (p0) REVERT: C 192 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7352 (mt-10) REVERT: C 216 ARG cc_start: 0.7592 (OUTLIER) cc_final: 0.7031 (mtm180) REVERT: C 257 GLN cc_start: 0.6737 (OUTLIER) cc_final: 0.6389 (mt0) REVERT: C 318 ARG cc_start: 0.7241 (mmt-90) cc_final: 0.6979 (mpt180) REVERT: C 368 ARG cc_start: 0.6897 (OUTLIER) cc_final: 0.6305 (mtp-110) REVERT: C 431 MET cc_start: 0.7279 (mtt) cc_final: 0.6914 (mtt) REVERT: C 473 MET cc_start: 0.6851 (tpp) cc_final: 0.6595 (OUTLIER) outliers start: 73 outliers final: 34 residues processed: 233 average time/residue: 1.3763 time to fit residues: 354.7453 Evaluate side-chains 218 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 175 time to evaluate : 1.778 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ARG Chi-restraints excluded: chain A residue 89 THR Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 399 GLU Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 599 GLU Chi-restraints excluded: chain A residue 607 LEU Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 124 GLN Chi-restraints excluded: chain B residue 152 SER Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 429 LYS Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 546 MET Chi-restraints excluded: chain B residue 642 ASN Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 709 VAL Chi-restraints excluded: chain B residue 715 VAL Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 116 LYS Chi-restraints excluded: chain C residue 117 THR Chi-restraints excluded: chain C residue 178 THR Chi-restraints excluded: chain C residue 184 THR Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 230 GLU Chi-restraints excluded: chain C residue 257 GLN Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 344 VAL Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 368 ARG Chi-restraints excluded: chain C residue 455 ASP Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 483 MET Chi-restraints excluded: chain C residue 530 THR Chi-restraints excluded: chain C residue 532 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 160 optimal weight: 6.9990 chunk 109 optimal weight: 0.9980 chunk 2 optimal weight: 6.9990 chunk 143 optimal weight: 8.9990 chunk 79 optimal weight: 0.8980 chunk 164 optimal weight: 0.9980 chunk 132 optimal weight: 7.9990 chunk 0 optimal weight: 10.0000 chunk 98 optimal weight: 0.0870 chunk 172 optimal weight: 3.9990 chunk 48 optimal weight: 0.7980 overall best weight: 0.7558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 444 ASN B 184 HIS ** B 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 687 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8378 moved from start: 0.1393 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 17053 Z= 0.180 Angle : 0.481 7.543 23147 Z= 0.252 Chirality : 0.039 0.167 2574 Planarity : 0.004 0.059 2870 Dihedral : 10.536 96.348 2671 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 5.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 3.89 % Allowed : 24.75 % Favored : 71.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.72 (0.18), residues: 1976 helix: 1.60 (0.17), residues: 895 sheet: 0.22 (0.33), residues: 231 loop : -0.64 (0.20), residues: 850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 438 HIS 0.006 0.001 HIS C 151 PHE 0.011 0.001 PHE A 520 TYR 0.013 0.001 TYR B 555 ARG 0.003 0.000 ARG B 706 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 182 time to evaluate : 1.754 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 155 MET cc_start: 0.2552 (ptm) cc_final: 0.2035 (pp-130) REVERT: A 294 ASP cc_start: 0.7794 (t0) cc_final: 0.7392 (t0) REVERT: A 335 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.9012 (tt) REVERT: A 382 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7657 (pt0) REVERT: A 399 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7677 (pt0) REVERT: A 599 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7292 (mm-30) REVERT: B 108 LEU cc_start: 0.8282 (OUTLIER) cc_final: 0.7828 (mp) REVERT: B 124 GLN cc_start: 0.8180 (OUTLIER) cc_final: 0.7733 (mt0) REVERT: B 425 ASN cc_start: 0.8997 (OUTLIER) cc_final: 0.8779 (t0) REVERT: B 429 LYS cc_start: 0.9072 (OUTLIER) cc_final: 0.8835 (mttp) REVERT: B 628 MET cc_start: 0.7316 (OUTLIER) cc_final: 0.6868 (mpm) REVERT: C 13 GLN cc_start: 0.6817 (tm-30) cc_final: 0.6328 (tm-30) REVERT: C 28 MET cc_start: 0.8399 (ttp) cc_final: 0.8149 (ttp) REVERT: C 146 ASP cc_start: 0.6007 (p0) cc_final: 0.5471 (p0) REVERT: C 252 ASN cc_start: 0.5949 (OUTLIER) cc_final: 0.5700 (m110) REVERT: C 257 GLN cc_start: 0.6689 (OUTLIER) cc_final: 0.6378 (mt0) REVERT: C 318 ARG cc_start: 0.7129 (mmt-90) cc_final: 0.6893 (mpt180) REVERT: C 368 ARG cc_start: 0.6886 (OUTLIER) cc_final: 0.6287 (mtp-110) REVERT: C 431 MET cc_start: 0.7277 (mtt) cc_final: 0.6908 (mtt) outliers start: 69 outliers final: 29 residues processed: 228 average time/residue: 1.3677 time to fit residues: 345.1070 Evaluate side-chains 218 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 177 time to evaluate : 1.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 124 ARG Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 399 GLU Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 599 GLU Chi-restraints excluded: chain A residue 607 LEU Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 124 GLN Chi-restraints excluded: chain B residue 152 SER Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 260 ARG Chi-restraints excluded: chain B residue 425 ASN Chi-restraints excluded: chain B residue 429 LYS Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 628 MET Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 67 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 116 LYS Chi-restraints excluded: chain C residue 178 THR Chi-restraints excluded: chain C residue 184 THR Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 230 GLU Chi-restraints excluded: chain C residue 252 ASN Chi-restraints excluded: chain C residue 257 GLN Chi-restraints excluded: chain C residue 281 LEU Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 368 ARG Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 483 MET Chi-restraints excluded: chain C residue 491 THR Chi-restraints excluded: chain C residue 532 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 64 optimal weight: 2.9990 chunk 173 optimal weight: 9.9990 chunk 38 optimal weight: 2.9990 chunk 112 optimal weight: 3.9990 chunk 47 optimal weight: 0.6980 chunk 192 optimal weight: 6.9990 chunk 159 optimal weight: 4.9990 chunk 89 optimal weight: 0.9990 chunk 16 optimal weight: 6.9990 chunk 63 optimal weight: 0.6980 chunk 101 optimal weight: 0.8980 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 444 ASN B 16 ASN B 184 HIS B 649 HIS B 687 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8399 moved from start: 0.1451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 17053 Z= 0.251 Angle : 0.520 10.129 23147 Z= 0.270 Chirality : 0.041 0.179 2574 Planarity : 0.004 0.061 2870 Dihedral : 10.488 77.433 2671 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer: Outliers : 4.34 % Allowed : 25.25 % Favored : 70.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.64 (0.18), residues: 1976 helix: 1.50 (0.17), residues: 897 sheet: 0.24 (0.33), residues: 234 loop : -0.66 (0.20), residues: 845 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 438 HIS 0.006 0.001 HIS C 151 PHE 0.012 0.001 PHE A 520 TYR 0.015 0.001 TYR B 555 ARG 0.003 0.000 ARG B 706 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 180 time to evaluate : 1.812 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 155 MET cc_start: 0.2623 (ptm) cc_final: 0.2178 (pp-130) REVERT: A 294 ASP cc_start: 0.7704 (t0) cc_final: 0.7311 (t0) REVERT: A 335 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.9033 (tt) REVERT: A 382 GLU cc_start: 0.8013 (OUTLIER) cc_final: 0.7674 (pt0) REVERT: A 399 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7669 (pt0) REVERT: A 599 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7317 (mm-30) REVERT: B 108 LEU cc_start: 0.8325 (OUTLIER) cc_final: 0.7872 (mp) REVERT: B 124 GLN cc_start: 0.8209 (OUTLIER) cc_final: 0.7737 (mt0) REVERT: B 180 GLU cc_start: 0.7500 (OUTLIER) cc_final: 0.6922 (tp30) REVERT: B 425 ASN cc_start: 0.9020 (OUTLIER) cc_final: 0.8784 (t0) REVERT: B 429 LYS cc_start: 0.9088 (OUTLIER) cc_final: 0.8851 (mttp) REVERT: C 13 GLN cc_start: 0.6939 (tm-30) cc_final: 0.6477 (tm-30) REVERT: C 28 MET cc_start: 0.8443 (ttp) cc_final: 0.8209 (ttp) REVERT: C 146 ASP cc_start: 0.6157 (p0) cc_final: 0.5577 (p0) REVERT: C 257 GLN cc_start: 0.6729 (OUTLIER) cc_final: 0.6400 (mt0) REVERT: C 318 ARG cc_start: 0.7092 (mmt-90) cc_final: 0.6833 (mpt180) REVERT: C 368 ARG cc_start: 0.6896 (OUTLIER) cc_final: 0.6310 (mtp-110) REVERT: C 369 ARG cc_start: 0.7224 (OUTLIER) cc_final: 0.7021 (mtp180) REVERT: C 473 MET cc_start: 0.6717 (tpp) cc_final: 0.6506 (tpp) outliers start: 77 outliers final: 37 residues processed: 235 average time/residue: 1.3109 time to fit residues: 342.1713 Evaluate side-chains 226 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 177 time to evaluate : 1.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ARG Chi-restraints excluded: chain A residue 89 THR Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 124 ARG Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 399 GLU Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 599 GLU Chi-restraints excluded: chain A residue 607 LEU Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 124 GLN Chi-restraints excluded: chain B residue 152 SER Chi-restraints excluded: chain B residue 180 GLU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 425 ASN Chi-restraints excluded: chain B residue 429 LYS Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 546 MET Chi-restraints excluded: chain B residue 617 ASP Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 702 SER Chi-restraints excluded: chain B residue 715 VAL Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 67 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 116 LYS Chi-restraints excluded: chain C residue 117 THR Chi-restraints excluded: chain C residue 178 THR Chi-restraints excluded: chain C residue 184 THR Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 230 GLU Chi-restraints excluded: chain C residue 257 GLN Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 368 ARG Chi-restraints excluded: chain C residue 369 ARG Chi-restraints excluded: chain C residue 455 ASP Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 460 MET Chi-restraints excluded: chain C residue 491 THR Chi-restraints excluded: chain C residue 532 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 185 optimal weight: 0.0570 chunk 21 optimal weight: 0.7980 chunk 109 optimal weight: 0.7980 chunk 140 optimal weight: 0.8980 chunk 108 optimal weight: 0.9990 chunk 162 optimal weight: 0.8980 chunk 107 optimal weight: 2.9990 chunk 191 optimal weight: 0.0570 chunk 120 optimal weight: 1.9990 chunk 116 optimal weight: 1.9990 chunk 88 optimal weight: 1.9990 overall best weight: 0.5216 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN B 184 HIS B 649 HIS B 687 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8362 moved from start: 0.1558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 17053 Z= 0.154 Angle : 0.477 11.583 23147 Z= 0.247 Chirality : 0.039 0.158 2574 Planarity : 0.004 0.058 2870 Dihedral : 10.444 94.528 2671 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 6.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 3.72 % Allowed : 25.93 % Favored : 70.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.81 (0.19), residues: 1976 helix: 1.67 (0.18), residues: 897 sheet: 0.19 (0.32), residues: 250 loop : -0.57 (0.20), residues: 829 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 438 HIS 0.005 0.001 HIS C 151 PHE 0.010 0.001 PHE A 520 TYR 0.012 0.001 TYR B 555 ARG 0.002 0.000 ARG C 17 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 188 time to evaluate : 2.014 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 155 MET cc_start: 0.2663 (ptm) cc_final: 0.2153 (pp-130) REVERT: A 294 ASP cc_start: 0.7738 (t0) cc_final: 0.7333 (t0) REVERT: A 335 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8986 (tt) REVERT: A 382 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7663 (pt0) REVERT: A 399 GLU cc_start: 0.7928 (OUTLIER) cc_final: 0.7658 (pt0) REVERT: A 599 GLU cc_start: 0.7759 (OUTLIER) cc_final: 0.7065 (mm-30) REVERT: A 623 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.6640 (tp30) REVERT: B 108 LEU cc_start: 0.8271 (OUTLIER) cc_final: 0.7822 (mp) REVERT: B 260 ARG cc_start: 0.7969 (OUTLIER) cc_final: 0.7743 (ttp-110) REVERT: B 425 ASN cc_start: 0.9004 (OUTLIER) cc_final: 0.8786 (t0) REVERT: B 429 LYS cc_start: 0.9063 (OUTLIER) cc_final: 0.8815 (mttp) REVERT: C 5 LYS cc_start: 0.7813 (mtmm) cc_final: 0.7393 (mtpp) REVERT: C 13 GLN cc_start: 0.6877 (tm-30) cc_final: 0.6267 (tm-30) REVERT: C 16 THR cc_start: 0.7475 (t) cc_final: 0.7243 (t) REVERT: C 28 MET cc_start: 0.8394 (ttp) cc_final: 0.8156 (ttp) REVERT: C 146 ASP cc_start: 0.6087 (p0) cc_final: 0.5521 (p0) REVERT: C 216 ARG cc_start: 0.7587 (OUTLIER) cc_final: 0.7058 (mtm180) REVERT: C 318 ARG cc_start: 0.7089 (mmt-90) cc_final: 0.6828 (mpt180) REVERT: C 368 ARG cc_start: 0.6908 (OUTLIER) cc_final: 0.6310 (mtp-110) outliers start: 66 outliers final: 32 residues processed: 239 average time/residue: 1.4206 time to fit residues: 376.6880 Evaluate side-chains 224 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 181 time to evaluate : 1.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ARG Chi-restraints excluded: chain A residue 89 THR Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 124 ARG Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 399 GLU Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 599 GLU Chi-restraints excluded: chain A residue 607 LEU Chi-restraints excluded: chain A residue 623 GLU Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 260 ARG Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 425 ASN Chi-restraints excluded: chain B residue 429 LYS Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 546 MET Chi-restraints excluded: chain B residue 617 ASP Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 702 SER Chi-restraints excluded: chain B residue 709 VAL Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 116 LYS Chi-restraints excluded: chain C residue 178 THR Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 281 LEU Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 341 GLU Chi-restraints excluded: chain C residue 346 THR Chi-restraints excluded: chain C residue 368 ARG Chi-restraints excluded: chain C residue 444 VAL Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 460 MET Chi-restraints excluded: chain C residue 491 THR Chi-restraints excluded: chain C residue 532 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 118 optimal weight: 0.8980 chunk 76 optimal weight: 0.0770 chunk 114 optimal weight: 0.6980 chunk 57 optimal weight: 1.9990 chunk 37 optimal weight: 0.0670 chunk 121 optimal weight: 2.9990 chunk 130 optimal weight: 0.9990 chunk 94 optimal weight: 4.9990 chunk 17 optimal weight: 10.0000 chunk 150 optimal weight: 0.5980 chunk 174 optimal weight: 0.2980 overall best weight: 0.3476 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 444 ASN B 184 HIS ** B 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 679 GLN B 687 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8339 moved from start: 0.1696 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 17053 Z= 0.140 Angle : 0.486 11.800 23147 Z= 0.247 Chirality : 0.038 0.158 2574 Planarity : 0.003 0.057 2870 Dihedral : 10.307 73.539 2670 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 6.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 2.65 % Allowed : 27.06 % Favored : 70.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.92 (0.19), residues: 1976 helix: 1.72 (0.18), residues: 904 sheet: 0.26 (0.32), residues: 250 loop : -0.50 (0.20), residues: 822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 438 HIS 0.004 0.000 HIS C 151 PHE 0.009 0.001 PHE A 520 TYR 0.012 0.001 TYR B 555 ARG 0.003 0.000 ARG C 17 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 193 time to evaluate : 1.854 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.2296 (ppp) cc_final: 0.0943 (tmt) REVERT: A 155 MET cc_start: 0.2600 (ptm) cc_final: 0.2118 (pp-130) REVERT: A 294 ASP cc_start: 0.7710 (t0) cc_final: 0.7305 (t0) REVERT: A 399 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7662 (pt0) REVERT: A 599 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.6972 (mm-30) REVERT: A 623 GLU cc_start: 0.7816 (OUTLIER) cc_final: 0.6574 (tp30) REVERT: B 108 LEU cc_start: 0.8276 (OUTLIER) cc_final: 0.7854 (mp) REVERT: B 260 ARG cc_start: 0.7957 (OUTLIER) cc_final: 0.7722 (ttp-110) REVERT: B 353 LYS cc_start: 0.8497 (mtmt) cc_final: 0.7970 (mtmm) REVERT: B 425 ASN cc_start: 0.8982 (OUTLIER) cc_final: 0.8761 (t0) REVERT: B 429 LYS cc_start: 0.9062 (OUTLIER) cc_final: 0.8807 (mtmt) REVERT: C 5 LYS cc_start: 0.7807 (mtmm) cc_final: 0.7424 (mtpp) REVERT: C 13 GLN cc_start: 0.6837 (tm-30) cc_final: 0.6276 (tm-30) REVERT: C 16 THR cc_start: 0.7478 (t) cc_final: 0.7232 (t) REVERT: C 28 MET cc_start: 0.8331 (ttp) cc_final: 0.8109 (ttp) REVERT: C 41 LYS cc_start: 0.8114 (ptpt) cc_final: 0.7861 (mtmm) REVERT: C 146 ASP cc_start: 0.6082 (p0) cc_final: 0.5534 (p0) REVERT: C 191 LYS cc_start: 0.8158 (mmtm) cc_final: 0.7559 (tmmm) REVERT: C 216 ARG cc_start: 0.7559 (OUTLIER) cc_final: 0.7016 (mtm180) REVERT: C 318 ARG cc_start: 0.7015 (mmt-90) cc_final: 0.6741 (mpt180) REVERT: C 368 ARG cc_start: 0.6878 (OUTLIER) cc_final: 0.6272 (mtp-110) REVERT: C 451 ILE cc_start: 0.5581 (OUTLIER) cc_final: 0.4714 (tt) REVERT: C 473 MET cc_start: 0.6389 (tpp) cc_final: 0.6148 (tpp) outliers start: 47 outliers final: 23 residues processed: 229 average time/residue: 1.4413 time to fit residues: 364.6432 Evaluate side-chains 211 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 178 time to evaluate : 1.847 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ARG Chi-restraints excluded: chain A residue 124 ARG Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain A residue 286 ASP Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 399 GLU Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 599 GLU Chi-restraints excluded: chain A residue 607 LEU Chi-restraints excluded: chain A residue 623 GLU Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 260 ARG Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 425 ASN Chi-restraints excluded: chain B residue 429 LYS Chi-restraints excluded: chain B residue 617 ASP Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 702 SER Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 230 GLU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 281 LEU Chi-restraints excluded: chain C residue 368 ARG Chi-restraints excluded: chain C residue 444 VAL Chi-restraints excluded: chain C residue 451 ILE Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 460 MET Chi-restraints excluded: chain C residue 491 THR Chi-restraints excluded: chain C residue 532 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 183 optimal weight: 0.9980 chunk 167 optimal weight: 4.9990 chunk 178 optimal weight: 4.9990 chunk 107 optimal weight: 0.7980 chunk 77 optimal weight: 0.0870 chunk 140 optimal weight: 0.8980 chunk 54 optimal weight: 0.9980 chunk 161 optimal weight: 0.9990 chunk 169 optimal weight: 2.9990 chunk 117 optimal weight: 0.7980 chunk 189 optimal weight: 0.9980 overall best weight: 0.7158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 670 GLN B 184 HIS B 687 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.1691 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 17053 Z= 0.178 Angle : 0.498 12.981 23147 Z= 0.254 Chirality : 0.039 0.150 2574 Planarity : 0.004 0.058 2870 Dihedral : 10.383 96.371 2669 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 2.93 % Allowed : 27.17 % Favored : 69.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.90 (0.19), residues: 1976 helix: 1.70 (0.17), residues: 903 sheet: 0.31 (0.32), residues: 250 loop : -0.51 (0.21), residues: 823 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 438 HIS 0.003 0.001 HIS C 151 PHE 0.010 0.001 PHE A 520 TYR 0.014 0.001 TYR B 555 ARG 0.003 0.000 ARG B 706 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 184 time to evaluate : 1.787 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.2309 (ppp) cc_final: 0.1138 (tmt) REVERT: A 155 MET cc_start: 0.2693 (ptm) cc_final: 0.2233 (pp-130) REVERT: A 294 ASP cc_start: 0.7728 (t0) cc_final: 0.7308 (t0) REVERT: A 382 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7631 (pt0) REVERT: A 399 GLU cc_start: 0.7940 (OUTLIER) cc_final: 0.7675 (pt0) REVERT: A 599 GLU cc_start: 0.7619 (OUTLIER) cc_final: 0.6929 (mm-30) REVERT: A 623 GLU cc_start: 0.7838 (OUTLIER) cc_final: 0.6617 (tp30) REVERT: B 108 LEU cc_start: 0.8253 (OUTLIER) cc_final: 0.7802 (mp) REVERT: B 124 GLN cc_start: 0.8028 (OUTLIER) cc_final: 0.7693 (mt0) REVERT: B 180 GLU cc_start: 0.7488 (OUTLIER) cc_final: 0.6865 (tp30) REVERT: B 260 ARG cc_start: 0.7964 (OUTLIER) cc_final: 0.7731 (ttp-110) REVERT: B 353 LYS cc_start: 0.8507 (mtmt) cc_final: 0.7990 (mtmm) REVERT: B 425 ASN cc_start: 0.8991 (OUTLIER) cc_final: 0.8779 (t0) REVERT: B 429 LYS cc_start: 0.9071 (OUTLIER) cc_final: 0.8825 (mttp) REVERT: C 13 GLN cc_start: 0.6884 (tm-30) cc_final: 0.6300 (tm-30) REVERT: C 16 THR cc_start: 0.7538 (t) cc_final: 0.7247 (t) REVERT: C 28 MET cc_start: 0.8387 (ttp) cc_final: 0.8179 (ttp) REVERT: C 41 LYS cc_start: 0.8154 (ptpt) cc_final: 0.7896 (mtmm) REVERT: C 146 ASP cc_start: 0.6120 (p0) cc_final: 0.5567 (p0) REVERT: C 216 ARG cc_start: 0.7562 (OUTLIER) cc_final: 0.7044 (mtm180) REVERT: C 318 ARG cc_start: 0.7002 (mmt-90) cc_final: 0.6720 (mpt180) REVERT: C 368 ARG cc_start: 0.6882 (OUTLIER) cc_final: 0.6278 (mtp-110) REVERT: C 431 MET cc_start: 0.7308 (mtt) cc_final: 0.6940 (mtt) REVERT: C 451 ILE cc_start: 0.5594 (OUTLIER) cc_final: 0.4734 (tt) REVERT: C 473 MET cc_start: 0.6644 (tpp) cc_final: 0.6322 (tpp) outliers start: 52 outliers final: 24 residues processed: 221 average time/residue: 1.3975 time to fit residues: 340.9944 Evaluate side-chains 220 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 183 time to evaluate : 1.658 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ARG Chi-restraints excluded: chain A residue 124 ARG Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain A residue 286 ASP Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 399 GLU Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 599 GLU Chi-restraints excluded: chain A residue 623 GLU Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 124 GLN Chi-restraints excluded: chain B residue 152 SER Chi-restraints excluded: chain B residue 180 GLU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 260 ARG Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 425 ASN Chi-restraints excluded: chain B residue 429 LYS Chi-restraints excluded: chain B residue 617 ASP Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 702 SER Chi-restraints excluded: chain B residue 709 VAL Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 230 GLU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 281 LEU Chi-restraints excluded: chain C residue 368 ARG Chi-restraints excluded: chain C residue 415 ARG Chi-restraints excluded: chain C residue 444 VAL Chi-restraints excluded: chain C residue 451 ILE Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 491 THR Chi-restraints excluded: chain C residue 532 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 115 optimal weight: 0.0170 chunk 89 optimal weight: 3.9990 chunk 131 optimal weight: 1.9990 chunk 198 optimal weight: 6.9990 chunk 182 optimal weight: 7.9990 chunk 157 optimal weight: 0.9990 chunk 16 optimal weight: 5.9990 chunk 121 optimal weight: 0.0770 chunk 96 optimal weight: 0.5980 chunk 125 optimal weight: 0.9980 chunk 168 optimal weight: 3.9990 overall best weight: 0.5378 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 184 HIS B 679 GLN B 687 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8346 moved from start: 0.1767 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 17053 Z= 0.158 Angle : 0.499 13.467 23147 Z= 0.253 Chirality : 0.039 0.146 2574 Planarity : 0.004 0.057 2870 Dihedral : 10.271 73.493 2668 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 6.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.77 % Favored : 98.23 % Rotamer: Outliers : 2.65 % Allowed : 27.40 % Favored : 69.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 0.95 (0.19), residues: 1976 helix: 1.74 (0.18), residues: 904 sheet: 0.35 (0.32), residues: 250 loop : -0.50 (0.21), residues: 822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 438 HIS 0.003 0.001 HIS C 151 PHE 0.010 0.001 PHE A 520 TYR 0.013 0.001 TYR B 555 ARG 0.008 0.000 ARG B 211 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3952 Ramachandran restraints generated. 1976 Oldfield, 0 Emsley, 1976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 184 time to evaluate : 1.863 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.1849 (ppp) cc_final: 0.1069 (tmt) REVERT: A 155 MET cc_start: 0.2675 (ptm) cc_final: 0.2222 (pp-130) REVERT: A 294 ASP cc_start: 0.7685 (t0) cc_final: 0.7181 (t0) REVERT: A 382 GLU cc_start: 0.7943 (OUTLIER) cc_final: 0.7607 (pt0) REVERT: A 399 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7656 (pt0) REVERT: A 460 MET cc_start: 0.8263 (mpp) cc_final: 0.8027 (mmt) REVERT: A 599 GLU cc_start: 0.7592 (OUTLIER) cc_final: 0.6913 (mm-30) REVERT: A 623 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.6625 (tp30) REVERT: B 108 LEU cc_start: 0.8270 (OUTLIER) cc_final: 0.7820 (mp) REVERT: B 124 GLN cc_start: 0.8009 (OUTLIER) cc_final: 0.7672 (mt0) REVERT: B 180 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.7024 (tp30) REVERT: B 211 ARG cc_start: 0.7221 (mtt-85) cc_final: 0.6934 (mtp85) REVERT: B 260 ARG cc_start: 0.7969 (OUTLIER) cc_final: 0.7736 (ttp-110) REVERT: B 353 LYS cc_start: 0.8459 (mtmt) cc_final: 0.7946 (mtmm) REVERT: B 425 ASN cc_start: 0.8977 (OUTLIER) cc_final: 0.8762 (t0) REVERT: B 429 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8819 (mttp) REVERT: C 13 GLN cc_start: 0.6836 (tm-30) cc_final: 0.6264 (tm-30) REVERT: C 16 THR cc_start: 0.7512 (t) cc_final: 0.7227 (t) REVERT: C 41 LYS cc_start: 0.8147 (ptpt) cc_final: 0.7884 (mtmm) REVERT: C 146 ASP cc_start: 0.6140 (p0) cc_final: 0.5515 (p0) REVERT: C 216 ARG cc_start: 0.7557 (OUTLIER) cc_final: 0.7035 (mtm180) REVERT: C 318 ARG cc_start: 0.6984 (mmt-90) cc_final: 0.6715 (mpt180) REVERT: C 431 MET cc_start: 0.7291 (mtt) cc_final: 0.6914 (mtt) REVERT: C 451 ILE cc_start: 0.5530 (OUTLIER) cc_final: 0.4761 (tt) REVERT: C 473 MET cc_start: 0.6613 (tpp) cc_final: 0.6303 (tpp) outliers start: 47 outliers final: 27 residues processed: 219 average time/residue: 1.4045 time to fit residues: 342.0851 Evaluate side-chains 219 residues out of total 1775 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 180 time to evaluate : 1.890 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ARG Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 124 ARG Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain A residue 286 ASP Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 399 GLU Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 599 GLU Chi-restraints excluded: chain A residue 607 LEU Chi-restraints excluded: chain A residue 623 GLU Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 124 GLN Chi-restraints excluded: chain B residue 152 SER Chi-restraints excluded: chain B residue 180 GLU Chi-restraints excluded: chain B residue 223 THR Chi-restraints excluded: chain B residue 260 ARG Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 425 ASN Chi-restraints excluded: chain B residue 429 LYS Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 617 ASP Chi-restraints excluded: chain B residue 682 ILE Chi-restraints excluded: chain B residue 702 SER Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 184 THR Chi-restraints excluded: chain C residue 215 THR Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 230 GLU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 281 LEU Chi-restraints excluded: chain C residue 341 GLU Chi-restraints excluded: chain C residue 444 VAL Chi-restraints excluded: chain C residue 451 ILE Chi-restraints excluded: chain C residue 458 MET Chi-restraints excluded: chain C residue 491 THR Chi-restraints excluded: chain C residue 532 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 199 random chunks: chunk 48 optimal weight: 0.9990 chunk 145 optimal weight: 0.8980 chunk 23 optimal weight: 3.9990 chunk 43 optimal weight: 0.8980 chunk 158 optimal weight: 7.9990 chunk 66 optimal weight: 2.9990 chunk 162 optimal weight: 0.0370 chunk 20 optimal weight: 0.5980 chunk 29 optimal weight: 2.9990 chunk 138 optimal weight: 0.0040 chunk 9 optimal weight: 0.0770 overall best weight: 0.3228 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 184 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3829 r_free = 0.3829 target = 0.154169 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.115643 restraints weight = 22554.568| |-----------------------------------------------------------------------------| r_work (start): 0.3308 rms_B_bonded: 2.02 r_work: 0.3117 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.2998 rms_B_bonded: 4.16 restraints_weight: 0.2500 r_work (final): 0.2998 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8514 moved from start: 0.1884 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 17053 Z= 0.139 Angle : 0.481 12.443 23147 Z= 0.245 Chirality : 0.038 0.139 2574 Planarity : 0.003 0.056 2870 Dihedral : 10.180 73.508 2668 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.77 % Favored : 98.23 % Rotamer: Outliers : 2.37 % Allowed : 27.56 % Favored : 70.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.15 % 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: 1.00 (0.19), residues: 1976 helix: 1.80 (0.18), residues: 904 sheet: 0.38 (0.33), residues: 242 loop : -0.48 (0.21), residues: 830 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 368 HIS 0.003 0.000 HIS A 510 PHE 0.010 0.001 PHE C 330 TYR 0.012 0.001 TYR B 555 ARG 0.007 0.000 ARG B 211 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6260.88 seconds wall clock time: 110 minutes 20.23 seconds (6620.23 seconds total)