Starting phenix.real_space_refine on Sat Jul 4 18:04:09 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8s9v_40250/07_2026/8s9v_40250.cif Found real_map, /net/cci-nas-00/data/ceres_data/8s9v_40250/07_2026/8s9v_40250.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8s9v_40250/07_2026/8s9v_40250.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8s9v_40250/07_2026/8s9v_40250.map" model { file = "/net/cci-nas-00/data/ceres_data/8s9v_40250/07_2026/8s9v_40250.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8s9v_40250/07_2026/8s9v_40250.cif" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.075 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians P 70 5.49 5 Mg 5 5.21 5 S 50 5.16 5 C 14003 2.51 5 N 3982 2.21 5 O 4525 1.98 5 H 38 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 156 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 22673 Number of models: 1 Model: "" Number of chains: 13 Chain: "A" Number of atoms: 5982 Number of conformers: 1 Conformer: "" Number of residues, atoms: 767, 5982 Classifications: {'peptide': 767} Link IDs: {'PCIS': 2, 'PTRANS': 32, 'TRANS': 732} Chain breaks: 1 Chain: "B" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 172} Chain breaks: 1 Chain: "C" Number of atoms: 4272 Number of conformers: 1 Conformer: "" Number of residues, atoms: 543, 4272 Classifications: {'peptide': 543} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 526} Chain breaks: 2 Chain: "D" Number of atoms: 3967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 518, 3967 Classifications: {'peptide': 518} Link IDs: {'PTRANS': 25, 'TRANS': 492} Chain: "E" Number of atoms: 5455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 678, 5455 Classifications: {'peptide': 678} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 43, 'TRANS': 634} Chain breaks: 1 Chain: "F" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 37, 790 Classifications: {'RNA': 37} Modifications used: {'5*END': 1, 'rna2p_pur': 10, 'rna2p_pyr': 9, 'rna3p_pur': 12, 'rna3p_pyr': 6} Link IDs: {'rna2p': 18, 'rna3p': 18} Chain: "G" Number of atoms: 712 Number of conformers: 1 Conformer: "" Number of residues, atoms: 34, 712 Classifications: {'RNA': 34} Modifications used: {'rna2p_pur': 6, 'rna2p_pyr': 3, 'rna3p_pur': 7, 'rna3p_pyr': 18} Link IDs: {'rna2p': 8, 'rna3p': 25} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 18 Classifications: {'water': 6} Link IDs: {None: 5} Chain: "D" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 9 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "G" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 30 Classifications: {'water': 10} Link IDs: {None: 9} Time building chain proxies: 4.67, per 1000 atoms: 0.21 Number of scatterers: 22673 At special positions: 0 Unit cell: (107.483, 120.814, 188.303, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) S 50 16.00 P 70 15.00 Mg 5 11.99 O 4525 8.00 N 3982 7.00 C 14003 6.00 H 38 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.68 Conformation dependent library (CDL) restraints added in 1.0 seconds 5328 Ramachandran restraints generated. 2664 Oldfield, 0 Emsley, 2664 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4932 Finding SS restraints... Secondary structure from input PDB file: 97 helices and 38 sheets defined 36.6% alpha, 21.2% beta 18 base pairs and 33 stacking pairs defined. Time for finding SS restraints: 2.42 Creating SS restraints... Processing helix chain 'A' and resid 40 through 60 Processing helix chain 'A' and resid 66 through 77 Processing helix chain 'A' and resid 104 through 111 removed outlier: 3.679A pdb=" N ALA A 110 " --> pdb=" O LYS A 106 " (cutoff:3.500A) Processing helix chain 'A' and resid 114 through 121 removed outlier: 3.501A pdb=" N ILE A 121 " --> pdb=" O LEU A 117 " (cutoff:3.500A) Processing helix chain 'A' and resid 167 through 185 Processing helix chain 'A' and resid 191 through 195 Processing helix chain 'A' and resid 207 through 218 removed outlier: 3.578A pdb=" N ILE A 211 " --> pdb=" O SER A 207 " (cutoff:3.500A) Processing helix chain 'A' and resid 219 through 221 No H-bonds generated for 'chain 'A' and resid 219 through 221' Processing helix chain 'A' and resid 276 through 279 Processing helix chain 'A' and resid 280 through 289 Processing helix chain 'A' and resid 293 through 301 Processing helix chain 'A' and resid 396 through 399 Processing helix chain 'A' and resid 421 through 431 removed outlier: 3.608A pdb=" N LYS A 430 " --> pdb=" O GLN A 426 " (cutoff:3.500A) Processing helix chain 'A' and resid 433 through 439 removed outlier: 3.511A pdb=" N LYS A 439 " --> pdb=" O ALA A 436 " (cutoff:3.500A) Processing helix chain 'A' and resid 495 through 508 Processing helix chain 'A' and resid 562 through 573 Processing helix chain 'A' and resid 577 through 581 Processing helix chain 'A' and resid 589 through 594 removed outlier: 3.587A pdb=" N SER A 593 " --> pdb=" O ASP A 589 " (cutoff:3.500A) Processing helix chain 'A' and resid 624 through 649 removed outlier: 3.566A pdb=" N LEU A 630 " --> pdb=" O ASP A 626 " (cutoff:3.500A) Processing helix chain 'A' and resid 650 through 659 Processing helix chain 'A' and resid 670 through 682 removed outlier: 3.512A pdb=" N VAL A 680 " --> pdb=" O GLY A 676 " (cutoff:3.500A) Processing helix chain 'A' and resid 686 through 688 No H-bonds generated for 'chain 'A' and resid 686 through 688' Processing helix chain 'A' and resid 689 through 702 removed outlier: 3.692A pdb=" N VAL A 693 " --> pdb=" O ASN A 689 " (cutoff:3.500A) Processing helix chain 'A' and resid 703 through 708 Processing helix chain 'A' and resid 709 through 711 No H-bonds generated for 'chain 'A' and resid 709 through 711' Processing helix chain 'A' and resid 715 through 726 Processing helix chain 'A' and resid 728 through 735 Processing helix chain 'A' and resid 738 through 742 removed outlier: 3.679A pdb=" N THR A 742 " --> pdb=" O SER A 739 " (cutoff:3.500A) Processing helix chain 'A' and resid 746 through 780 removed outlier: 5.413A pdb=" N ALA A 757 " --> pdb=" O SER A 753 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N GLU A 758 " --> pdb=" O GLU A 754 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LYS A 777 " --> pdb=" O ARG A 773 " (cutoff:3.500A) Processing helix chain 'B' and resid 20 through 29 Processing helix chain 'B' and resid 58 through 64 Processing helix chain 'C' and resid 10 through 17 removed outlier: 3.658A pdb=" N SER C 17 " --> pdb=" O HIS C 13 " (cutoff:3.500A) Processing helix chain 'C' and resid 20 through 35 removed outlier: 4.164A pdb=" N THR C 35 " --> pdb=" O THR C 31 " (cutoff:3.500A) Processing helix chain 'C' and resid 36 through 48 Processing helix chain 'C' and resid 50 through 59 Processing helix chain 'C' and resid 60 through 66 removed outlier: 4.032A pdb=" N PHE C 63 " --> pdb=" O SER C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 98 through 117 Processing helix chain 'C' and resid 135 through 154 removed outlier: 3.882A pdb=" N GLU C 149 " --> pdb=" O HIS C 145 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N VAL C 150 " --> pdb=" O LYS C 146 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS C 154 " --> pdb=" O VAL C 150 " (cutoff:3.500A) Processing helix chain 'C' and resid 193 through 203 Processing helix chain 'C' and resid 204 through 214 removed outlier: 4.352A pdb=" N LYS C 208 " --> pdb=" O LYS C 204 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ARG C 209 " --> pdb=" O SER C 205 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER C 212 " --> pdb=" O LYS C 208 " (cutoff:3.500A) Processing helix chain 'C' and resid 220 through 231 Processing helix chain 'C' and resid 243 through 249 Processing helix chain 'C' and resid 250 through 254 Processing helix chain 'C' and resid 259 through 286 Processing helix chain 'C' and resid 287 through 289 No H-bonds generated for 'chain 'C' and resid 287 through 289' Processing helix chain 'C' and resid 318 through 337 Processing helix chain 'C' and resid 337 through 349 removed outlier: 3.724A pdb=" N VAL C 342 " --> pdb=" O ASP C 338 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ILE C 343 " --> pdb=" O ASP C 339 " (cutoff:3.500A) Processing helix chain 'C' and resid 367 through 383 removed outlier: 3.589A pdb=" N LYS C 380 " --> pdb=" O GLU C 376 " (cutoff:3.500A) Processing helix chain 'C' and resid 384 through 389 Processing helix chain 'C' and resid 417 through 424 Processing helix chain 'C' and resid 442 through 447 removed outlier: 3.576A pdb=" N LEU C 446 " --> pdb=" O ALA C 442 " (cutoff:3.500A) Processing helix chain 'C' and resid 451 through 458 Processing helix chain 'C' and resid 459 through 472 removed outlier: 3.800A pdb=" N LEU C 463 " --> pdb=" O SER C 459 " (cutoff:3.500A) Processing helix chain 'C' and resid 482 through 494 removed outlier: 3.665A pdb=" N ALA C 488 " --> pdb=" O SER C 484 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N TYR C 494 " --> pdb=" O ARG C 490 " (cutoff:3.500A) Processing helix chain 'C' and resid 496 through 506 Processing helix chain 'C' and resid 513 through 518 removed outlier: 3.887A pdb=" N PHE C 517 " --> pdb=" O ILE C 513 " (cutoff:3.500A) Processing helix chain 'C' and resid 537 through 545 Processing helix chain 'D' and resid 47 through 63 Processing helix chain 'D' and resid 66 through 75 removed outlier: 4.017A pdb=" N ILE D 70 " --> pdb=" O ASP D 66 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ASP D 72 " --> pdb=" O SER D 68 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU D 73 " --> pdb=" O GLN D 69 " (cutoff:3.500A) Processing helix chain 'D' and resid 148 through 160 Processing helix chain 'D' and resid 190 through 199 Processing helix chain 'D' and resid 206 through 212 removed outlier: 3.674A pdb=" N LEU D 210 " --> pdb=" O ASP D 206 " (cutoff:3.500A) Processing helix chain 'D' and resid 263 through 284 Processing helix chain 'D' and resid 291 through 296 Processing helix chain 'D' and resid 300 through 305 Processing helix chain 'D' and resid 339 through 348 removed outlier: 3.643A pdb=" N VAL D 346 " --> pdb=" O GLN D 342 " (cutoff:3.500A) Processing helix chain 'D' and resid 355 through 364 removed outlier: 3.618A pdb=" N ALA D 359 " --> pdb=" O ASN D 355 " (cutoff:3.500A) Processing helix chain 'D' and resid 369 through 374 Processing helix chain 'D' and resid 416 through 424 Processing helix chain 'D' and resid 427 through 429 No H-bonds generated for 'chain 'D' and resid 427 through 429' Processing helix chain 'D' and resid 430 through 447 removed outlier: 4.260A pdb=" N ALA D 434 " --> pdb=" O LYS D 430 " (cutoff:3.500A) Processing helix chain 'D' and resid 479 through 483 Processing helix chain 'D' and resid 495 through 511 Processing helix chain 'E' and resid 130 through 134 removed outlier: 4.201A pdb=" N LEU E 133 " --> pdb=" O THR E 130 " (cutoff:3.500A) Processing helix chain 'E' and resid 193 through 210 Processing helix chain 'E' and resid 228 through 233 Processing helix chain 'E' and resid 260 through 264 removed outlier: 4.061A pdb=" N ASN E 263 " --> pdb=" O PRO E 260 " (cutoff:3.500A) Processing helix chain 'E' and resid 376 through 394 removed outlier: 3.797A pdb=" N HIS E 394 " --> pdb=" O TYR E 390 " (cutoff:3.500A) Processing helix chain 'E' and resid 394 through 400 Processing helix chain 'E' and resid 414 through 419 removed outlier: 3.591A pdb=" N ILE E 418 " --> pdb=" O SER E 414 " (cutoff:3.500A) Processing helix chain 'E' and resid 420 through 425 Processing helix chain 'E' and resid 461 through 466 removed outlier: 3.529A pdb=" N LEU E 466 " --> pdb=" O VAL E 463 " (cutoff:3.500A) Processing helix chain 'E' and resid 475 through 479 removed outlier: 4.147A pdb=" N LEU E 479 " --> pdb=" O LYS E 476 " (cutoff:3.500A) Processing helix chain 'E' and resid 480 through 486 Processing helix chain 'E' and resid 536 through 540 Processing helix chain 'E' and resid 555 through 559 Processing helix chain 'E' and resid 590 through 594 removed outlier: 4.234A pdb=" N GLN E 593 " --> pdb=" O ASP E 590 " (cutoff:3.500A) Processing helix chain 'E' and resid 595 through 599 Processing helix chain 'E' and resid 641 through 653 Processing helix chain 'E' and resid 665 through 669 Processing helix chain 'E' and resid 679 through 682 Processing helix chain 'E' and resid 687 through 694 removed outlier: 3.642A pdb=" N ASP E 692 " --> pdb=" O ALA E 688 " (cutoff:3.500A) Processing helix chain 'E' and resid 704 through 707 Processing helix chain 'E' and resid 708 through 724 Processing helix chain 'E' and resid 732 through 744 Processing helix chain 'E' and resid 766 through 776 removed outlier: 4.036A pdb=" N PHE E 770 " --> pdb=" O ALA E 766 " (cutoff:3.500A) Processing helix chain 'E' and resid 783 through 787 Processing sheet with id=AA1, first strand: chain 'A' and resid 96 through 103 removed outlier: 5.236A pdb=" N GLU A 157 " --> pdb=" O GLY A 99 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA A 101 " --> pdb=" O THR A 155 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N THR A 155 " --> pdb=" O ALA A 101 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N LEU A 103 " --> pdb=" O LYS A 153 " (cutoff:3.500A) removed outlier: 8.246A pdb=" N LYS A 153 " --> pdb=" O LEU A 103 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ILE A 4 " --> pdb=" O VAL A 158 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 122 through 130 removed outlier: 5.919A pdb=" N PHE A 141 " --> pdb=" O ALA A 129 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 304 through 305 removed outlier: 6.802A pdb=" N THR A 412 " --> pdb=" O LYS A 311 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR A 309 " --> pdb=" O VAL A 414 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 304 through 305 Processing sheet with id=AA5, first strand: chain 'A' and resid 261 through 265 removed outlier: 3.751A pdb=" N ARG A 263 " --> pdb=" O GLU A 270 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N CYS A 271 " --> pdb=" O GLU A 405 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N ILE A 407 " --> pdb=" O CYS A 271 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 318 through 319 removed outlier: 3.723A pdb=" N TYR A 360 " --> pdb=" O GLY A 375 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 339 through 341 Processing sheet with id=AA8, first strand: chain 'A' and resid 387 through 388 removed outlier: 3.714A pdb=" N ARG A 393 " --> pdb=" O GLN A 388 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 510 through 513 removed outlier: 6.630A pdb=" N LYS A 510 " --> pdb=" O GLU A 557 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 510 through 513 removed outlier: 6.630A pdb=" N LYS A 510 " --> pdb=" O GLU A 557 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 483 through 484 Processing sheet with id=AB3, first strand: chain 'A' and resid 532 through 533 removed outlier: 3.679A pdb=" N LEU A 538 " --> pdb=" O GLN A 533 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 661 through 663 Processing sheet with id=AB5, first strand: chain 'B' and resid 45 through 49 removed outlier: 3.552A pdb=" N GLU B 72 " --> pdb=" O TYR B 40 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ASN B 91 " --> pdb=" O GLU B 87 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N GLY B 92 " --> pdb=" O GLU B 18 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 116 through 123 removed outlier: 6.690A pdb=" N ARG B 162 " --> pdb=" O GLU B 191 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N GLU B 191 " --> pdb=" O ARG B 162 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N PHE B 164 " --> pdb=" O LYS B 189 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N LYS B 189 " --> pdb=" O PHE B 164 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N THR B 166 " --> pdb=" O LEU B 187 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N LEU B 187 " --> pdb=" O THR B 166 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N GLU B 168 " --> pdb=" O GLU B 185 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N GLU B 185 " --> pdb=" O GLU B 168 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N TYR B 170 " --> pdb=" O ILE B 183 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 127 through 128 Processing sheet with id=AB8, first strand: chain 'C' and resid 82 through 88 removed outlier: 6.641A pdb=" N ILE C 93 " --> pdb=" O LEU C 85 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N ALA C 87 " --> pdb=" O LYS C 91 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N LYS C 91 " --> pdb=" O ALA C 87 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N GLU C 121 " --> pdb=" O SER C 9 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 180 through 183 Processing sheet with id=AC1, first strand: chain 'C' and resid 300 through 306 removed outlier: 7.635A pdb=" N ILE C 300 " --> pdb=" O ARG C 315 " (cutoff:3.500A) removed outlier: 7.386A pdb=" N ARG C 315 " --> pdb=" O ILE C 300 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N ILE C 313 " --> pdb=" O PRO C 302 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N SER C 354 " --> pdb=" O ASN C 242 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA C 404 " --> pdb=" O ALA C 355 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 431 through 432 Processing sheet with id=AC3, first strand: chain 'D' and resid 87 through 89 removed outlier: 3.664A pdb=" N GLY D 13 " --> pdb=" O LEU D 136 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ARG D 8 " --> pdb=" O SER D 185 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N SER D 185 " --> pdb=" O ARG D 8 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N LYS D 10 " --> pdb=" O LEU D 183 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LEU D 183 " --> pdb=" O LYS D 10 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N THR D 12 " --> pdb=" O LEU D 181 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N LEU D 181 " --> pdb=" O THR D 12 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N LEU D 183 " --> pdb=" O LEU D 205 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 45 through 46 Processing sheet with id=AC5, first strand: chain 'D' and resid 103 through 110 removed outlier: 10.719A pdb=" N GLU D 103 " --> pdb=" O SER D 124 " (cutoff:3.500A) removed outlier: 9.581A pdb=" N SER D 124 " --> pdb=" O GLU D 103 " (cutoff:3.500A) removed outlier: 11.459A pdb=" N ARG D 105 " --> pdb=" O LYS D 122 " (cutoff:3.500A) removed outlier: 10.147A pdb=" N LYS D 122 " --> pdb=" O ARG D 105 " (cutoff:3.500A) removed outlier: 9.855A pdb=" N GLY D 107 " --> pdb=" O GLY D 120 " (cutoff:3.500A) removed outlier: 9.344A pdb=" N GLY D 120 " --> pdb=" O GLY D 107 " (cutoff:3.500A) removed outlier: 5.578A pdb=" N GLY D 109 " --> pdb=" O ALA D 118 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 327 through 329 removed outlier: 7.040A pdb=" N ASN D 229 " --> pdb=" O VAL D 465 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N VAL D 465 " --> pdb=" O ASN D 229 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'D' and resid 251 through 254 removed outlier: 3.758A pdb=" N ASP D 257 " --> pdb=" O VAL D 254 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'D' and resid 311 through 312 Processing sheet with id=AC9, first strand: chain 'D' and resid 378 through 383 Processing sheet with id=AD1, first strand: chain 'E' and resid 750 through 751 removed outlier: 4.076A pdb=" N SER E 750 " --> pdb=" O ASN E 113 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'E' and resid 119 through 121 Processing sheet with id=AD3, first strand: chain 'E' and resid 501 through 508 removed outlier: 4.183A pdb=" N VAL E 506 " --> pdb=" O THR E 632 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR E 632 " --> pdb=" O VAL E 506 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N CYS E 508 " --> pdb=" O GLU E 630 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N GLU E 630 " --> pdb=" O CYS E 508 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N TYR E 149 " --> pdb=" O ASN E 639 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'E' and resid 501 through 508 removed outlier: 4.183A pdb=" N VAL E 506 " --> pdb=" O THR E 632 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR E 632 " --> pdb=" O VAL E 506 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N CYS E 508 " --> pdb=" O GLU E 630 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N GLU E 630 " --> pdb=" O CYS E 508 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N TYR E 149 " --> pdb=" O ASN E 639 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'E' and resid 172 through 174 Processing sheet with id=AD6, first strand: chain 'E' and resid 224 through 226 Processing sheet with id=AD7, first strand: chain 'E' and resid 371 through 374 removed outlier: 6.729A pdb=" N TYR E 433 " --> pdb=" O LEU E 448 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N LEU E 448 " --> pdb=" O TYR E 433 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N HIS E 435 " --> pdb=" O LEU E 446 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 269 through 272 removed outlier: 7.104A pdb=" N TRP E 270 " --> pdb=" O VAL E 312 " (cutoff:3.500A) removed outlier: 8.329A pdb=" N GLN E 314 " --> pdb=" O TRP E 270 " (cutoff:3.500A) removed outlier: 11.533A pdb=" N ALA E 316 " --> pdb=" O PRO E 272 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N TRP E 298 " --> pdb=" O ARG E 313 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ILE E 315 " --> pdb=" O ARG E 296 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ARG E 296 " --> pdb=" O ILE E 315 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ARG E 317 " --> pdb=" O HIS E 294 " (cutoff:3.500A) removed outlier: 7.989A pdb=" N HIS E 294 " --> pdb=" O ARG E 317 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG E 362 " --> pdb=" O TYR E 349 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 487 through 489 Processing sheet with id=AE1, first strand: chain 'E' and resid 514 through 516 removed outlier: 3.596A pdb=" N TRP E 624 " --> pdb=" O ASP E 515 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'E' and resid 548 through 549 removed outlier: 6.472A pdb=" N ILE E 548 " --> pdb=" O ASP E 543 " (cutoff:3.500A) 912 hydrogen bonds defined for protein. 2487 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 41 hydrogen bonds 82 hydrogen bond angles 0 basepair planarities 18 basepair parallelities 33 stacking parallelities Total time for adding SS restraints: 5.49 Time building geometry restraints manager: 2.32 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 38 1.03 - 1.23: 827 1.23 - 1.42: 9166 1.42 - 1.62: 13150 1.62 - 1.81: 72 Bond restraints: 23253 Sorted by residual: bond pdb=" N1 C F 24 " pdb=" C6 C F 24 " ideal model delta sigma weight residual 1.367 1.333 0.034 6.00e-03 2.78e+04 3.28e+01 bond pdb=" C5 G G 33 " pdb=" C4 G G 33 " ideal model delta sigma weight residual 1.379 1.343 0.036 7.00e-03 2.04e+04 2.70e+01 bond pdb=" C5 A F 12 " pdb=" C4 A F 12 " ideal model delta sigma weight residual 1.383 1.348 0.035 7.00e-03 2.04e+04 2.45e+01 bond pdb=" C5 A F 18 " pdb=" C4 A F 18 " ideal model delta sigma weight residual 1.383 1.349 0.034 7.00e-03 2.04e+04 2.38e+01 bond pdb=" N9 A F 12 " pdb=" C8 A F 12 " ideal model delta sigma weight residual 1.373 1.334 0.039 8.00e-03 1.56e+04 2.33e+01 ... (remaining 23248 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.73: 31371 3.73 - 7.46: 397 7.46 - 11.19: 18 11.19 - 14.93: 2 14.93 - 18.66: 1 Bond angle restraints: 31789 Sorted by residual: angle pdb=" N GLY A 17 " pdb=" CA GLY A 17 " pdb=" C GLY A 17 " ideal model delta sigma weight residual 115.08 123.69 -8.61 1.19e+00 7.06e-01 5.23e+01 angle pdb=" C GLY A 17 " pdb=" N THR A 18 " pdb=" CA THR A 18 " ideal model delta sigma weight residual 122.73 112.03 10.70 1.62e+00 3.81e-01 4.36e+01 angle pdb=" N LEU C 410 " pdb=" CA LEU C 410 " pdb=" C LEU C 410 " ideal model delta sigma weight residual 111.07 117.07 -6.00 1.07e+00 8.73e-01 3.14e+01 angle pdb=" N ARG C 436 " pdb=" CA ARG C 436 " pdb=" C ARG C 436 " ideal model delta sigma weight residual 109.81 121.95 -12.14 2.21e+00 2.05e-01 3.02e+01 angle pdb=" CA LEU C 231 " pdb=" CB LEU C 231 " pdb=" CG LEU C 231 " ideal model delta sigma weight residual 116.30 134.96 -18.66 3.50e+00 8.16e-02 2.84e+01 ... (remaining 31784 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.85: 13648 35.85 - 71.70: 361 71.70 - 107.54: 44 107.54 - 143.39: 6 143.39 - 179.24: 3 Dihedral angle restraints: 14062 sinusoidal: 6367 harmonic: 7695 Sorted by residual: dihedral pdb=" O4' C F 2 " pdb=" C1' C F 2 " pdb=" N1 C F 2 " pdb=" C2 C F 2 " ideal model delta sinusoidal sigma weight residual 232.00 52.76 179.24 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" O4' U F 14 " pdb=" C1' U F 14 " pdb=" N1 U F 14 " pdb=" C2 U F 14 " ideal model delta sinusoidal sigma weight residual 232.00 61.72 170.28 1 1.70e+01 3.46e-03 6.60e+01 dihedral pdb=" C5' G G 24 " pdb=" C4' G G 24 " pdb=" C3' G G 24 " pdb=" O3' G G 24 " ideal model delta sinusoidal sigma weight residual 147.00 98.82 48.18 1 8.00e+00 1.56e-02 5.00e+01 ... (remaining 14059 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.078: 2616 0.078 - 0.156: 832 0.156 - 0.234: 85 0.234 - 0.311: 12 0.311 - 0.389: 3 Chirality restraints: 3548 Sorted by residual: chirality pdb=" C3' U G 50 " pdb=" C4' U G 50 " pdb=" O3' U G 50 " pdb=" C2' U G 50 " both_signs ideal model delta sigma weight residual False -2.48 -2.09 -0.39 2.00e-01 2.50e+01 3.79e+00 chirality pdb=" C4' G G 24 " pdb=" C5' G G 24 " pdb=" O4' G G 24 " pdb=" C3' G G 24 " both_signs ideal model delta sigma weight residual False -2.50 -2.14 -0.36 2.00e-01 2.50e+01 3.23e+00 chirality pdb=" CA ARG C 436 " pdb=" N ARG C 436 " pdb=" C ARG C 436 " pdb=" CB ARG C 436 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.20e+00 ... (remaining 3545 not shown) Planarity restraints: 3898 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' C F 19 " 0.055 2.00e-02 2.50e+03 2.98e-02 2.00e+01 pdb=" N1 C F 19 " -0.068 2.00e-02 2.50e+03 pdb=" C2 C F 19 " 0.004 2.00e-02 2.50e+03 pdb=" O2 C F 19 " -0.009 2.00e-02 2.50e+03 pdb=" N3 C F 19 " 0.003 2.00e-02 2.50e+03 pdb=" C4 C F 19 " 0.012 2.00e-02 2.50e+03 pdb=" N4 C F 19 " 0.011 2.00e-02 2.50e+03 pdb=" C5 C F 19 " -0.000 2.00e-02 2.50e+03 pdb=" C6 C F 19 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG D 419 " 0.317 9.50e-02 1.11e+02 1.44e-01 1.82e+01 pdb=" NE ARG D 419 " -0.005 2.00e-02 2.50e+03 pdb=" CZ ARG D 419 " -0.045 2.00e-02 2.50e+03 pdb=" NH1 ARG D 419 " 0.011 2.00e-02 2.50e+03 pdb=" NH2 ARG D 419 " 0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G F 27 " -0.051 2.00e-02 2.50e+03 2.45e-02 1.79e+01 pdb=" N9 G F 27 " 0.066 2.00e-02 2.50e+03 pdb=" C8 G F 27 " -0.001 2.00e-02 2.50e+03 pdb=" N7 G F 27 " -0.003 2.00e-02 2.50e+03 pdb=" C5 G F 27 " -0.001 2.00e-02 2.50e+03 pdb=" C6 G F 27 " -0.007 2.00e-02 2.50e+03 pdb=" O6 G F 27 " -0.008 2.00e-02 2.50e+03 pdb=" N1 G F 27 " -0.007 2.00e-02 2.50e+03 pdb=" C2 G F 27 " 0.005 2.00e-02 2.50e+03 pdb=" N2 G F 27 " 0.003 2.00e-02 2.50e+03 pdb=" N3 G F 27 " 0.004 2.00e-02 2.50e+03 pdb=" C4 G F 27 " 0.000 2.00e-02 2.50e+03 ... (remaining 3895 not shown) Histogram of nonbonded interaction distances: 1.55 - 2.16: 112 2.16 - 2.77: 4660 2.77 - 3.38: 25643 3.38 - 3.99: 46023 3.99 - 4.60: 70712 Nonbonded interactions: 147150 Sorted by model distance: nonbonded pdb="MG MG G 101 " pdb=" H2 HOH D 702 " model vdw 1.551 1.700 nonbonded pdb="MG MG A 802 " pdb=" H2 HOH A 902 " model vdw 1.551 1.700 nonbonded pdb="MG MG D 601 " pdb=" H2 HOH A 906 " model vdw 1.574 1.700 nonbonded pdb="MG MG D 602 " pdb=" H2 HOH D 703 " model vdw 1.583 1.700 nonbonded pdb="MG MG A 801 " pdb=" O HOH A 904 " model vdw 1.605 2.050 ... (remaining 147145 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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=0.00 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: 7.030 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.190 Extract box with map and model: 0.500 Check model and map are aligned: 0.070 Set scattering table: 0.050 Process input model: 23.740 Find NCS groups from input model: 0.140 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: 0.000 Load rotamer database and sin/cos tables:7.000 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 38.770 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8766 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 : 0.015 0.114 23215 Z= 0.757 Angle : 1.122 18.658 31770 Z= 0.658 Chirality : 0.071 0.389 3548 Planarity : 0.010 0.144 3898 Dihedral : 16.147 179.238 9130 Min Nonbonded Distance : 1.605 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.30 % Allowed : 3.57 % Favored : 96.13 % Rotamer: Outliers : 2.08 % Allowed : 3.94 % Favored : 93.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.82 (0.15), residues: 2664 helix: -1.18 (0.15), residues: 797 sheet: 0.17 (0.23), residues: 484 loop : -0.27 (0.16), residues: 1383 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.057 0.006 ARG E 604 TYR 0.038 0.006 TYR E 458 PHE 0.037 0.004 PHE C 400 TRP 0.041 0.005 TRP A 14 HIS 0.012 0.003 HIS C 487 Details of bonding type rmsd/Z covalent geometry : bond 0.01517 / 0.76 (23215) covalent geometry : angle 1.12211 / 0.66 (31770) hydrogen bonds : bond 0.20384 / 13.46 ( 935) hydrogen bonds : angle 8.41351 / 5.95 ( 2569) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5328 Ramachandran restraints generated. 2664 Oldfield, 0 Emsley, 2664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5328 Ramachandran restraints generated. 2664 Oldfield, 0 Emsley, 2664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 445 residues out of total 2261 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 398 time to evaluate : 0.885 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 638 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7416 (pt0) REVERT: D 16 ILE cc_start: 0.8624 (mp) cc_final: 0.8390 (pt) REVERT: D 209 GLN cc_start: 0.7580 (tt0) cc_final: 0.7280 (mt0) REVERT: D 282 ILE cc_start: 0.8382 (mt) cc_final: 0.8086 (mt) REVERT: E 604 ARG cc_start: 0.8355 (OUTLIER) cc_final: 0.7167 (ttp80) outliers start: 47 outliers final: 12 residues processed: 432 average time/residue: 0.7435 time to fit residues: 362.8823 Evaluate side-chains 189 residues out of total 2261 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 175 time to evaluate : 0.863 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 THR Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 638 GLU Chi-restraints excluded: chain A residue 688 ASN Chi-restraints excluded: chain C residue 440 VAL Chi-restraints excluded: chain D residue 45 TYR Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 363 VAL Chi-restraints excluded: chain E residue 417 ILE Chi-restraints excluded: chain E residue 604 ARG Chi-restraints excluded: chain E residue 771 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 271 random chunks: chunk 197 optimal weight: 1.9990 chunk 215 optimal weight: 3.9990 chunk 20 optimal weight: 0.7980 chunk 132 optimal weight: 0.9990 chunk 261 optimal weight: 0.7980 chunk 248 optimal weight: 0.7980 chunk 207 optimal weight: 0.9990 chunk 155 optimal weight: 0.9980 chunk 244 optimal weight: 0.3980 chunk 183 optimal weight: 0.9990 chunk 111 optimal weight: 0.9980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 209 GLN ** A 493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 505 ASN A 779 GLN B 16 GLN B 43 GLN ** B 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 19 ASN C 223 GLN C 246 GLN C 408 HIS D 98 ASN D 213 ASN ** E 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 320 GLN E 425 ASN E 746 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.121269 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3158 r_free = 0.3158 target = 0.098069 restraints weight = 31796.682| |-----------------------------------------------------------------------------| r_work (start): 0.3152 rms_B_bonded: 1.66 r_work: 0.3009 rms_B_bonded: 2.34 restraints_weight: 0.5000 r_work: 0.2883 rms_B_bonded: 3.88 restraints_weight: 0.2500 r_work (final): 0.2883 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8876 moved from start: 0.2076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 23215 Z= 0.141 Angle : 0.580 7.143 31770 Z= 0.322 Chirality : 0.043 0.293 3548 Planarity : 0.004 0.050 3898 Dihedral : 15.482 171.113 4015 Min Nonbonded Distance : 1.748 Molprobity Statistics. All-atom Clashscore : 14.23 Ramachandran Plot: Outliers : 0.15 % Allowed : 2.48 % Favored : 97.37 % Rotamer: Outliers : 3.14 % Allowed : 11.81 % Favored : 85.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.17 (0.16), residues: 2664 helix: 0.58 (0.18), residues: 811 sheet: 0.13 (0.23), residues: 465 loop : -0.05 (0.16), residues: 1388 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 149 TYR 0.018 0.002 TYR E 458 PHE 0.015 0.001 PHE E 633 TRP 0.018 0.002 TRP A 14 HIS 0.011 0.001 HIS E 318 Details of bonding type rmsd/Z covalent geometry : bond 0.00301 / 0.14 (23215) covalent geometry : angle 0.57953 / 0.32 (31770) hydrogen bonds : bond 0.05035 / 3.33 ( 935) hydrogen bonds : angle 5.72485 / 4.05 ( 2569) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5328 Ramachandran restraints generated. 2664 Oldfield, 0 Emsley, 2664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5328 Ramachandran restraints generated. 2664 Oldfield, 0 Emsley, 2664 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 318 residues out of total 2261 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 247 time to evaluate : 0.960 Fit side-chains REVERT: A 112 GLN cc_start: 0.8953 (tt0) cc_final: 0.8723 (tt0) REVERT: A 198 ARG cc_start: 0.8668 (OUTLIER) cc_final: 0.8311 (ttp-170) REVERT: A 335 LYS cc_start: 0.7658 (mptt) cc_final: 0.7374 (mppt) REVERT: A 512 LYS cc_start: 0.8409 (OUTLIER) cc_final: 0.8115 (pptt) REVERT: A 568 GLU cc_start: 0.7969 (tt0) cc_final: 0.7678 (tm-30) REVERT: A 638 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7769 (pt0) REVERT: A 678 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7959 (ttm170) REVERT: A 694 THR cc_start: 0.8470 (m) cc_final: 0.8193 (p) REVERT: A 765 ASP cc_start: 0.8216 (t70) cc_final: 0.7882 (t70) REVERT: B 23 SER cc_start: 0.8941 (t) cc_final: 0.8688 (t) REVERT: D 189 ASP cc_start: 0.8465 (t0) cc_final: 0.8006 (t0) REVERT: D 209 GLN cc_start: 0.7845 (tt0) cc_final: 0.7496 (tt0) REVERT: E 227 MET cc_start: 0.9046 (OUTLIER) cc_final: 0.7491 (mpt) REVERT: E 320 GLN cc_start: 0.7913 (OUTLIER) cc_final: 0.6517 (mp10) REVERT: E 369 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.7504 (pt0) REVERT: E 409 ASN cc_start: 0.6787 (t0) cc_final: 0.6586 (t0) REVERT: E 529 LEU cc_start: 0.8437 (OUTLIER) cc_final: 0.8206 (mt) outliers start: 71 outliers final: 27 residues processed: 296 average time/residue: 0.6826 time to fit residues: 231.2092 Evaluate side-chains 220 residues out of total 2261 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 185 time to evaluate : 0.866 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 THR Chi-restraints excluded: chain A residue 27 SER Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 198 ARG Chi-restraints excluded: chain A residue 396 SER Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 483 ILE Chi-restraints excluded: chain A residue 512 LYS Chi-restraints excluded: chain A residue 531 SER Chi-restraints excluded: chain A residue 620 THR Chi-restraints excluded: chain A residue 638 GLU Chi-restraints excluded: chain A residue 678 ARG Chi-restraints excluded: chain A residue 679 SER Chi-restraints excluded: chain A residue 688 ASN Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain D residue 45 TYR Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 199 LEU Chi-restraints excluded: chain D residue 297 ARG Chi-restraints excluded: chain D residue 320 ASP Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 227 MET Chi-restraints excluded: chain E residue 240 ILE Chi-restraints excluded: chain E residue 320 GLN Chi-restraints excluded: chain E residue 369 GLU Chi-restraints excluded: chain E residue 406 SER Chi-restraints excluded: chain E residue 529 LEU Chi-restraints excluded: chain E residue 609 ASP Chi-restraints excluded: chain E residue 611 LEU Chi-restraints excluded: chain E residue 629 THR Chi-restraints excluded: chain E residue 676 ASP Chi-restraints excluded: chain E residue 680 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/phenix/command_line/real_space_refine.py", line 9, in run_program(real_space_refine.Program) File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/iotbx/cli_parser.py", line 987, in run_program task.run() File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/phenix/programs/real_space_refine.py", line 206, in run self.rsr_result = rsr_wrappers.run_real_space_refine( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/phenix/refinement/rsr/wrappers.py", line 52, in __init__ self._refined = macro_cycle_real_space.run( ^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/phenix/refinement/macro_cycle_real_space.py", line 702, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/phenix/refinement/macro_cycle_real_space.py", line 755, in minimization_no_ncs ro = mmtbx.refinement.real_space.individual_sites.easy( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/mmtbx/refinement/real_space/individual_sites.py", line 44, in __init__ self.weight = mmtbx.refinement.real_space.weight.run( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/mmtbx/refinement/real_space/weight.py", line 84, in __init__ ro.refine( File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/mmtbx/refinement/real_space/individual_sites.py", line 362, in refine real_space_result = refinery( ^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/mmtbx/refinement/real_space/individual_sites.py", line 233, in __init__ refiner.refine( File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/mmtbx/refinement/real_space/individual_sites.py", line 100, in refine self.refined = maptbx.real_space_refinement_simple.lbfgs( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/cctbx/maptbx/real_space_refinement_simple.py", line 168, in __init__ O.minimizer = scitbx.lbfgs.run( ^^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/scitbx/lbfgs/__init__.py", line 270, in run return run_c_plus_plus( ^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/cctbx/maptbx/real_space_refinement_simple.py", line 243, in compute_functional_and_gradients gr_e = O.geometry_restraints_manager.energies_sites( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/cctbx/geometry_restraints/manager.py", line 1602, in energies_sites pair_proxies = self.pair_proxies( ^^^^^^^^^^^^^^^^^^ File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/cctbx/geometry_restraints/manager.py", line 1505, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/cctbx/geometry_restraints/manager.py", line 1386, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 50.2386 > 50: distance: 24 - 201: 3.592 distance: 27 - 198: 7.249 distance: 36 - 186: 3.288 distance: 39 - 183: 3.688 distance: 54 - 168: 5.465 distance: 132 - 176: 4.435 distance: 139 - 144: 5.275 distance: 144 - 145: 3.489 distance: 144 - 163: 9.388 distance: 145 - 146: 10.105 distance: 146 - 147: 3.404 distance: 146 - 148: 8.029 distance: 147 - 160: 13.117 distance: 148 - 149: 10.899 distance: 149 - 150: 18.929 distance: 150 - 151: 20.836 distance: 150 - 152: 29.431 distance: 152 - 153: 15.037 distance: 153 - 154: 7.654 distance: 153 - 156: 6.537 distance: 154 - 155: 17.597 distance: 156 - 157: 5.043 distance: 157 - 159: 3.715 distance: 160 - 161: 3.386 distance: 161 - 164: 3.838 distance: 162 - 163: 4.286 distance: 164 - 165: 3.508 distance: 165 - 167: 4.012 distance: 170 - 171: 4.986 distance: 173 - 174: 5.135 distance: 176 - 177: 3.974 distance: 177 - 180: 3.579 distance: 185 - 186: 3.849 distance: 187 - 188: 3.908 distance: 191 - 192: 4.209 distance: 192 - 193: 6.383 distance: 192 - 198: 3.092 distance: 194 - 195: 3.705 distance: 194 - 196: 3.038 distance: 195 - 197: 3.228 distance: 199 - 200: 5.569 distance: 199 - 202: 5.653 distance: 200 - 201: 3.571 distance: 200 - 204: 3.212 distance: 202 - 203: 6.786 distance: 208 - 209: 3.046