Starting phenix.real_space_refine on Tue Dec 31 11:27:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7rze_24757/12_2024/7rze_24757.cif Found real_map, /net/cci-nas-00/data/ceres_data/7rze_24757/12_2024/7rze_24757.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7rze_24757/12_2024/7rze_24757.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7rze_24757/12_2024/7rze_24757.map" model { file = "/net/cci-nas-00/data/ceres_data/7rze_24757/12_2024/7rze_24757.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7rze_24757/12_2024/7rze_24757.cif" } resolution = 3.3 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= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 44 5.16 5 C 10017 2.51 5 N 2606 2.21 5 O 2878 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 51 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 15545 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 7749 Number of conformers: 1 Conformer: "" Number of residues, atoms: 947, 7749 Classifications: {'peptide': 947} Link IDs: {'PTRANS': 51, 'TRANS': 895} Chain breaks: 2 Chain: "B" Number of atoms: 7704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 940, 7704 Classifications: {'peptide': 940} Link IDs: {'PTRANS': 49, 'TRANS': 890} Chain breaks: 1 Chain: "a" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 66 Classifications: {'peptide': 8} Link IDs: {'TRANS': 7} Chain: "b" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 26 Classifications: {'peptide': 3} Link IDs: {'TRANS': 2} Time building chain proxies: 9.16, per 1000 atoms: 0.59 Number of scatterers: 15545 At special positions: 0 Unit cell: (113.841, 124.683, 147.451, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 44 16.00 O 2878 8.00 N 2606 7.00 C 10017 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.53 Conformation dependent library (CDL) restraints added in 1.9 seconds 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3620 Finding SS restraints... Secondary structure from input PDB file: 72 helices and 12 sheets defined 45.6% alpha, 14.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.79 Creating SS restraints... Processing helix chain 'A' and resid 95 through 99 removed outlier: 3.614A pdb=" N SER A 98 " --> pdb=" O GLY A 95 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ASP A 99 " --> pdb=" O SER A 96 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 95 through 99' Processing helix chain 'A' and resid 105 through 115 removed outlier: 3.874A pdb=" N PHE A 115 " --> pdb=" O GLU A 111 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 133 Processing helix chain 'A' and resid 158 through 171 removed outlier: 4.447A pdb=" N ARG A 164 " --> pdb=" O GLY A 160 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N PHE A 168 " --> pdb=" O ARG A 164 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N PHE A 169 " --> pdb=" O PHE A 165 " (cutoff:3.500A) Processing helix chain 'A' and resid 175 through 193 removed outlier: 4.224A pdb=" N VAL A 183 " --> pdb=" O LYS A 179 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ASN A 184 " --> pdb=" O ASP A 180 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ALA A 185 " --> pdb=" O ARG A 181 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ASN A 193 " --> pdb=" O GLU A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 208 removed outlier: 3.548A pdb=" N THR A 208 " --> pdb=" O LEU A 204 " (cutoff:3.500A) Processing helix chain 'A' and resid 227 through 233 Processing helix chain 'A' and resid 237 through 249 Processing helix chain 'A' and resid 267 through 273 removed outlier: 3.740A pdb=" N LYS A 273 " --> pdb=" O ASN A 269 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 298 removed outlier: 3.533A pdb=" N LEU A 298 " --> pdb=" O GLU A 295 " (cutoff:3.500A) Processing helix chain 'A' and resid 329 through 339 Processing helix chain 'A' and resid 345 through 353 removed outlier: 3.744A pdb=" N LEU A 350 " --> pdb=" O LEU A 346 " (cutoff:3.500A) Processing helix chain 'A' and resid 386 through 403 Processing helix chain 'A' and resid 407 through 424 removed outlier: 3.699A pdb=" N PHE A 411 " --> pdb=" O GLN A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 429 through 440 removed outlier: 3.622A pdb=" N TYR A 433 " --> pdb=" O ARG A 429 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N THR A 434 " --> pdb=" O PRO A 430 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N SER A 435 " --> pdb=" O ARG A 431 " (cutoff:3.500A) Processing helix chain 'A' and resid 460 through 470 removed outlier: 3.848A pdb=" N ILE A 464 " --> pdb=" O ARG A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 506 through 514 removed outlier: 4.128A pdb=" N ILE A 510 " --> pdb=" O PRO A 506 " (cutoff:3.500A) Processing helix chain 'A' and resid 586 through 615 removed outlier: 4.030A pdb=" N ALA A 593 " --> pdb=" O HIS A 589 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N TYR A 594 " --> pdb=" O SER A 590 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU A 606 " --> pdb=" O ASP A 602 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N TYR A 607 " --> pdb=" O SER A 603 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N ALA A 610 " --> pdb=" O GLU A 606 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ALA A 611 " --> pdb=" O TYR A 607 " (cutoff:3.500A) Processing helix chain 'A' and resid 637 through 651 removed outlier: 3.752A pdb=" N LEU A 641 " --> pdb=" O LYS A 637 " (cutoff:3.500A) Processing helix chain 'A' and resid 655 through 671 removed outlier: 3.844A pdb=" N GLU A 664 " --> pdb=" O GLU A 660 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N SER A 669 " --> pdb=" O ALA A 665 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ASN A 671 " --> pdb=" O MET A 667 " (cutoff:3.500A) Processing helix chain 'A' and resid 672 through 674 No H-bonds generated for 'chain 'A' and resid 672 through 674' Processing helix chain 'A' and resid 677 through 690 Processing helix chain 'A' and resid 696 through 701 removed outlier: 3.703A pdb=" N LEU A 700 " --> pdb=" O THR A 696 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LYS A 701 " --> pdb=" O LYS A 697 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 696 through 701' Processing helix chain 'A' and resid 708 through 714 Processing helix chain 'A' and resid 715 through 720 Processing helix chain 'A' and resid 734 through 754 Processing helix chain 'A' and resid 759 through 763 removed outlier: 3.725A pdb=" N LEU A 763 " --> pdb=" O PRO A 760 " (cutoff:3.500A) Processing helix chain 'A' and resid 804 through 815 removed outlier: 3.813A pdb=" N LEU A 808 " --> pdb=" O GLU A 804 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ILE A 815 " --> pdb=" O PHE A 811 " (cutoff:3.500A) Processing helix chain 'A' and resid 815 through 824 removed outlier: 3.858A pdb=" N PHE A 820 " --> pdb=" O SER A 816 " (cutoff:3.500A) Processing helix chain 'A' and resid 855 through 877 removed outlier: 3.542A pdb=" N LEU A 859 " --> pdb=" O PRO A 855 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N MET A 877 " --> pdb=" O SER A 873 " (cutoff:3.500A) Processing helix chain 'A' and resid 878 through 893 Processing helix chain 'A' and resid 899 through 912 removed outlier: 3.558A pdb=" N GLU A 903 " --> pdb=" O LYS A 899 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LYS A 906 " --> pdb=" O ALA A 902 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLY A 909 " --> pdb=" O ALA A 905 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLU A 910 " --> pdb=" O LYS A 906 " (cutoff:3.500A) Processing helix chain 'A' and resid 922 through 929 Processing helix chain 'A' and resid 932 through 944 removed outlier: 3.501A pdb=" N ILE A 936 " --> pdb=" O THR A 932 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU A 942 " --> pdb=" O LYS A 938 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N MET A 943 " --> pdb=" O PHE A 939 " (cutoff:3.500A) Processing helix chain 'A' and resid 994 through 1001 removed outlier: 3.618A pdb=" N PHE A 998 " --> pdb=" O ASN A 994 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY A1001 " --> pdb=" O GLU A 997 " (cutoff:3.500A) Processing helix chain 'B' and resid 95 through 99 removed outlier: 3.768A pdb=" N ASP B 99 " --> pdb=" O SER B 96 " (cutoff:3.500A) Processing helix chain 'B' and resid 105 through 114 removed outlier: 3.640A pdb=" N PHE B 109 " --> pdb=" O GLY B 105 " (cutoff:3.500A) Processing helix chain 'B' and resid 125 through 134 Processing helix chain 'B' and resid 157 through 164 Processing helix chain 'B' and resid 166 through 171 removed outlier: 3.851A pdb=" N LEU B 170 " --> pdb=" O ALA B 166 " (cutoff:3.500A) Processing helix chain 'B' and resid 175 through 193 removed outlier: 4.229A pdb=" N ASN B 184 " --> pdb=" O ASP B 180 " (cutoff:3.500A) Processing helix chain 'B' and resid 196 through 208 removed outlier: 3.593A pdb=" N THR B 208 " --> pdb=" O LEU B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 213 through 217 Processing helix chain 'B' and resid 222 through 228 Processing helix chain 'B' and resid 228 through 233 removed outlier: 3.579A pdb=" N GLN B 232 " --> pdb=" O THR B 228 " (cutoff:3.500A) Processing helix chain 'B' and resid 236 through 249 removed outlier: 3.589A pdb=" N GLU B 240 " --> pdb=" O ASP B 236 " (cutoff:3.500A) Processing helix chain 'B' and resid 265 through 275 removed outlier: 3.746A pdb=" N LYS B 273 " --> pdb=" O ASN B 269 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LEU B 274 " --> pdb=" O LEU B 270 " (cutoff:3.500A) Processing helix chain 'B' and resid 329 through 339 Processing helix chain 'B' and resid 345 through 353 Processing helix chain 'B' and resid 380 through 386 removed outlier: 4.148A pdb=" N LEU B 385 " --> pdb=" O GLU B 381 " (cutoff:3.500A) Processing helix chain 'B' and resid 386 through 405 Processing helix chain 'B' and resid 408 through 424 Processing helix chain 'B' and resid 429 through 440 removed outlier: 3.718A pdb=" N TYR B 433 " --> pdb=" O ARG B 429 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N THR B 434 " --> pdb=" O PRO B 430 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N SER B 435 " --> pdb=" O ARG B 431 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 471 Processing helix chain 'B' and resid 506 through 515 removed outlier: 3.580A pdb=" N ILE B 510 " --> pdb=" O PRO B 506 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N TRP B 513 " --> pdb=" O VAL B 509 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN B 515 " --> pdb=" O LYS B 511 " (cutoff:3.500A) Processing helix chain 'B' and resid 581 through 584 removed outlier: 3.993A pdb=" N TYR B 584 " --> pdb=" O PRO B 581 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 581 through 584' Processing helix chain 'B' and resid 586 through 614 removed outlier: 5.014A pdb=" N GLU B 606 " --> pdb=" O ASP B 602 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N TYR B 607 " --> pdb=" O SER B 603 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N ALA B 610 " --> pdb=" O GLU B 606 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N ALA B 611 " --> pdb=" O TYR B 607 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA B 614 " --> pdb=" O ALA B 610 " (cutoff:3.500A) Processing helix chain 'B' and resid 637 through 651 Processing helix chain 'B' and resid 655 through 672 Processing helix chain 'B' and resid 673 through 676 removed outlier: 4.102A pdb=" N GLU B 676 " --> pdb=" O PHE B 673 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 673 through 676' Processing helix chain 'B' and resid 677 through 690 Processing helix chain 'B' and resid 696 through 705 removed outlier: 4.426A pdb=" N ASP B 705 " --> pdb=" O LYS B 701 " (cutoff:3.500A) Processing helix chain 'B' and resid 708 through 722 removed outlier: 3.651A pdb=" N LEU B 712 " --> pdb=" O THR B 708 " (cutoff:3.500A) Proline residue: B 717 - end of helix removed outlier: 4.398A pdb=" N ARG B 722 " --> pdb=" O GLN B 718 " (cutoff:3.500A) Processing helix chain 'B' and resid 734 through 754 Processing helix chain 'B' and resid 801 through 815 removed outlier: 3.947A pdb=" N MET B 806 " --> pdb=" O THR B 802 " (cutoff:3.500A) Processing helix chain 'B' and resid 815 through 823 removed outlier: 3.560A pdb=" N ALA B 819 " --> pdb=" O ILE B 815 " (cutoff:3.500A) Processing helix chain 'B' and resid 855 through 876 removed outlier: 3.781A pdb=" N GLU B 875 " --> pdb=" O GLU B 871 " (cutoff:3.500A) Processing helix chain 'B' and resid 878 through 894 removed outlier: 3.627A pdb=" N PHE B 882 " --> pdb=" O THR B 878 " (cutoff:3.500A) Processing helix chain 'B' and resid 899 through 912 Processing helix chain 'B' and resid 919 through 929 Processing helix chain 'B' and resid 932 through 944 removed outlier: 3.512A pdb=" N ILE B 936 " --> pdb=" O THR B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 994 through 1001 removed outlier: 3.962A pdb=" N GLY B1001 " --> pdb=" O GLU B 997 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 49 through 50 removed outlier: 4.073A pdb=" N ARG A 49 " --> pdb=" O GLU A 68 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N LYS A 74 " --> pdb=" O VAL A 256 " (cutoff:3.500A) removed outlier: 8.125A pdb=" N VAL A 258 " --> pdb=" O LYS A 74 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU A 76 " --> pdb=" O VAL A 258 " (cutoff:3.500A) removed outlier: 7.509A pdb=" N GLY A 260 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 6.030A pdb=" N ILE A 78 " --> pdb=" O GLY A 260 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL A 257 " --> pdb=" O ALA A 89 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N SER A 87 " --> pdb=" O LEU A 259 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA A 88 " --> pdb=" O PHE A 151 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER A 137 " --> pdb=" O ASP A 152 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 356 through 360 removed outlier: 4.842A pdb=" N THR A 358 " --> pdb=" O ASP A 378 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N ARG A 311 " --> pdb=" O LEU A 379 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 491 through 492 Processing sheet with id=AA4, first strand: chain 'A' and resid 557 through 558 removed outlier: 6.359A pdb=" N LYS A 558 " --> pdb=" O ALA A 727 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N LEU A 729 " --> pdb=" O LYS A 558 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 557 through 558 removed outlier: 6.359A pdb=" N LYS A 558 " --> pdb=" O ALA A 727 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N LEU A 729 " --> pdb=" O LYS A 558 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N HIS A 724 " --> pdb=" O PHE A 579 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 832 through 840 removed outlier: 4.411A pdb=" N ILE A 832 " --> pdb=" O GLN A 851 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLN A 851 " --> pdb=" O ILE A 832 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA A 840 " --> pdb=" O ILE A 843 " (cutoff:3.500A) removed outlier: 7.147A pdb=" N GLN A 844 " --> pdb=" O THR A 797 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 63 through 69 removed outlier: 5.981A pdb=" N LYS B 74 " --> pdb=" O VAL B 256 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N VAL B 258 " --> pdb=" O LYS B 74 " (cutoff:3.500A) removed outlier: 7.355A pdb=" N LEU B 76 " --> pdb=" O VAL B 258 " (cutoff:3.500A) removed outlier: 7.757A pdb=" N GLY B 260 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 5.884A pdb=" N ILE B 78 " --> pdb=" O GLY B 260 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ASP B 91 " --> pdb=" O ALA B 255 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN B 148 " --> pdb=" O PHE B 141 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N PHE B 141 " --> pdb=" O ASN B 148 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 303 through 304 Processing sheet with id=AA9, first strand: chain 'B' and resid 491 through 492 Processing sheet with id=AB1, first strand: chain 'B' and resid 549 through 553 removed outlier: 5.828A pdb=" N LEU B 550 " --> pdb=" O PHE B 561 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N PHE B 561 " --> pdb=" O LEU B 550 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LYS B 552 " --> pdb=" O LEU B 559 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 776 through 777 removed outlier: 6.234A pdb=" N PHE B 777 " --> pdb=" O SER B 955 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N HIS B 957 " --> pdb=" O PHE B 777 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N GLN B 781 " --> pdb=" O LEU B 959 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'B' and resid 776 through 777 removed outlier: 6.234A pdb=" N PHE B 777 " --> pdb=" O SER B 955 " (cutoff:3.500A) removed outlier: 7.475A pdb=" N HIS B 957 " --> pdb=" O PHE B 777 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY B 790 " --> pdb=" O VAL B 958 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N PHE B 848 " --> pdb=" O ILE B 793 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N THR B 797 " --> pdb=" O GLN B 844 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N GLN B 844 " --> pdb=" O THR B 797 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ILE B 832 " --> pdb=" O GLN B 851 " (cutoff:3.500A) 681 hydrogen bonds defined for protein. 1965 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 6.09 Time building geometry restraints manager: 4.11 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 3294 1.33 - 1.45: 3585 1.45 - 1.57: 8962 1.57 - 1.69: 0 1.69 - 1.81: 87 Bond restraints: 15928 Sorted by residual: bond pdb=" N ASP B 586 " pdb=" CA ASP B 586 " ideal model delta sigma weight residual 1.453 1.488 -0.035 8.30e-03 1.45e+04 1.75e+01 bond pdb=" N VAL B 707 " pdb=" CA VAL B 707 " ideal model delta sigma weight residual 1.457 1.497 -0.040 1.19e-02 7.06e+03 1.15e+01 bond pdb=" N VAL B1008 " pdb=" CA VAL B1008 " ideal model delta sigma weight residual 1.457 1.494 -0.037 1.19e-02 7.06e+03 9.49e+00 bond pdb=" N VAL b 2 " pdb=" CA VAL b 2 " ideal model delta sigma weight residual 1.457 1.494 -0.036 1.22e-02 6.72e+03 8.89e+00 bond pdb=" N VAL B 585 " pdb=" CA VAL B 585 " ideal model delta sigma weight residual 1.461 1.497 -0.036 1.20e-02 6.94e+03 8.79e+00 ... (remaining 15923 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.25: 20598 2.25 - 4.50: 839 4.50 - 6.75: 84 6.75 - 9.00: 9 9.00 - 11.26: 3 Bond angle restraints: 21533 Sorted by residual: angle pdb=" C LEU a 16 " pdb=" CA LEU a 16 " pdb=" CB LEU a 16 " ideal model delta sigma weight residual 116.63 111.17 5.46 1.16e+00 7.43e-01 2.21e+01 angle pdb=" N GLU B 529 " pdb=" CA GLU B 529 " pdb=" C GLU B 529 " ideal model delta sigma weight residual 112.86 107.16 5.70 1.22e+00 6.72e-01 2.18e+01 angle pdb=" CA GLU A 176 " pdb=" CB GLU A 176 " pdb=" CG GLU A 176 " ideal model delta sigma weight residual 114.10 122.46 -8.36 2.00e+00 2.50e-01 1.75e+01 angle pdb=" C ASN B 821 " pdb=" N THR B 822 " pdb=" CA THR B 822 " ideal model delta sigma weight residual 121.52 114.33 7.19 1.84e+00 2.95e-01 1.53e+01 angle pdb=" CA GLY A 775 " pdb=" C GLY A 775 " pdb=" O GLY A 775 " ideal model delta sigma weight residual 121.47 118.04 3.43 9.00e-01 1.23e+00 1.45e+01 ... (remaining 21528 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.53: 8764 16.53 - 33.05: 670 33.05 - 49.58: 172 49.58 - 66.10: 25 66.10 - 82.63: 16 Dihedral angle restraints: 9647 sinusoidal: 4049 harmonic: 5598 Sorted by residual: dihedral pdb=" CA LYS A 511 " pdb=" C LYS A 511 " pdb=" N LYS A 512 " pdb=" CA LYS A 512 " ideal model delta harmonic sigma weight residual 180.00 153.70 26.30 0 5.00e+00 4.00e-02 2.77e+01 dihedral pdb=" CA ARG A 261 " pdb=" C ARG A 261 " pdb=" N GLU A 262 " pdb=" CA GLU A 262 " ideal model delta harmonic sigma weight residual -180.00 -155.22 -24.78 0 5.00e+00 4.00e-02 2.46e+01 dihedral pdb=" CA GLN B 800 " pdb=" C GLN B 800 " pdb=" N SER B 801 " pdb=" CA SER B 801 " ideal model delta harmonic sigma weight residual 180.00 155.37 24.63 0 5.00e+00 4.00e-02 2.43e+01 ... (remaining 9644 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.045: 1482 0.045 - 0.090: 562 0.090 - 0.135: 204 0.135 - 0.180: 49 0.180 - 0.225: 19 Chirality restraints: 2316 Sorted by residual: chirality pdb=" CA TRP A 695 " pdb=" N TRP A 695 " pdb=" C TRP A 695 " pdb=" CB TRP A 695 " both_signs ideal model delta sigma weight residual False 2.51 2.74 -0.23 2.00e-01 2.50e+01 1.27e+00 chirality pdb=" CA GLN B 770 " pdb=" N GLN B 770 " pdb=" C GLN B 770 " pdb=" CB GLN B 770 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.21e+00 chirality pdb=" CA LYS B 364 " pdb=" N LYS B 364 " pdb=" C LYS B 364 " pdb=" CB LYS B 364 " both_signs ideal model delta sigma weight residual False 2.51 2.72 -0.21 2.00e-01 2.50e+01 1.14e+00 ... (remaining 2313 not shown) Planarity restraints: 2785 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA TYR B 224 " 0.025 2.00e-02 2.50e+03 5.01e-02 2.51e+01 pdb=" C TYR B 224 " -0.087 2.00e-02 2.50e+03 pdb=" O TYR B 224 " 0.032 2.00e-02 2.50e+03 pdb=" N THR B 225 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR B 822 " -0.023 2.00e-02 2.50e+03 4.52e-02 2.04e+01 pdb=" C THR B 822 " 0.078 2.00e-02 2.50e+03 pdb=" O THR B 822 " -0.028 2.00e-02 2.50e+03 pdb=" N LEU B 823 " -0.027 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PHE B 288 " -0.067 5.00e-02 4.00e+02 1.03e-01 1.71e+01 pdb=" N PRO B 289 " 0.179 5.00e-02 4.00e+02 pdb=" CA PRO B 289 " -0.056 5.00e-02 4.00e+02 pdb=" CD PRO B 289 " -0.055 5.00e-02 4.00e+02 ... (remaining 2782 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 211 2.66 - 3.22: 14343 3.22 - 3.78: 22935 3.78 - 4.34: 32482 4.34 - 4.90: 52838 Nonbonded interactions: 122809 Sorted by model distance: nonbonded pdb=" O THR A 83 " pdb=" NH1 ARG A 261 " model vdw 2.098 3.120 nonbonded pdb=" OG SER B 128 " pdb=" OE2 GLU B 817 " model vdw 2.173 3.040 nonbonded pdb=" OG SER A 87 " pdb=" O PHE A 151 " model vdw 2.177 3.040 nonbonded pdb=" OD2 ASP B 91 " pdb=" NE2 HIS B 442 " model vdw 2.187 3.120 nonbonded pdb=" O ARG A 668 " pdb=" ND2 ASN A 672 " model vdw 2.200 3.120 ... (remaining 122804 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 47 through 962 or resid 989 through 1011)) selection = (chain 'B' and (resid 47 through 198 or resid 200 through 1011)) } 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: 2.450 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: 0.000 Extract box with map and model: 0.540 Check model and map are aligned: 0.110 Set scattering table: 0.150 Process input model: 35.630 Find NCS groups from input model: 0.720 Set up NCS constraints: 0.080 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:3.030 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 42.730 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7393 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 : 0.005 0.051 15928 Z= 0.339 Angle : 0.967 11.255 21533 Z= 0.593 Chirality : 0.057 0.225 2316 Planarity : 0.008 0.103 2785 Dihedral : 13.090 82.627 6027 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 0.30 % Allowed : 2.30 % Favored : 97.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.81 (0.16), residues: 1884 helix: -2.70 (0.14), residues: 766 sheet: -1.98 (0.27), residues: 323 loop : -2.40 (0.19), residues: 795 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.003 TRP A 695 HIS 0.022 0.002 HIS A 679 PHE 0.043 0.002 PHE A 168 TYR 0.031 0.002 TYR A 831 ARG 0.008 0.001 ARG A 65 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 265 time to evaluate : 1.762 Fit side-chains REVERT: A 188 SER cc_start: 0.7149 (t) cc_final: 0.6903 (p) REVERT: A 254 MET cc_start: 0.7206 (pmm) cc_final: 0.7003 (mtm) REVERT: A 689 LEU cc_start: 0.7939 (pp) cc_final: 0.7554 (mp) REVERT: B 254 MET cc_start: 0.4697 (mmt) cc_final: 0.4260 (mmt) REVERT: B 556 MET cc_start: 0.8815 (tpt) cc_final: 0.8565 (tpp) REVERT: B 870 MET cc_start: 0.8151 (mmt) cc_final: 0.7828 (mmm) outliers start: 5 outliers final: 2 residues processed: 270 average time/residue: 0.2869 time to fit residues: 115.0254 Evaluate side-chains 174 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 172 time to evaluate : 2.116 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain B residue 771 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 158 optimal weight: 3.9990 chunk 142 optimal weight: 4.9990 chunk 79 optimal weight: 1.9990 chunk 48 optimal weight: 5.9990 chunk 96 optimal weight: 9.9990 chunk 76 optimal weight: 0.9990 chunk 147 optimal weight: 4.9990 chunk 57 optimal weight: 4.9990 chunk 89 optimal weight: 4.9990 chunk 109 optimal weight: 0.9990 chunk 170 optimal weight: 3.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 ASN ** A 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 502 GLN ** A 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 788 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 796 GLN A 821 ASN A 914 GLN A 988 GLN B 146 HIS B 680 GLN B 724 HIS B 762 GLN ** B 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7621 moved from start: 0.1953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 15928 Z= 0.318 Angle : 0.724 8.985 21533 Z= 0.379 Chirality : 0.049 0.183 2316 Planarity : 0.006 0.066 2785 Dihedral : 5.517 46.634 2064 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 6.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 1.54 % Allowed : 8.56 % Favored : 89.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.15 (0.17), residues: 1884 helix: -0.82 (0.17), residues: 795 sheet: -1.37 (0.26), residues: 343 loop : -1.98 (0.20), residues: 746 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP A 776 HIS 0.012 0.002 HIS A 291 PHE 0.026 0.002 PHE A 168 TYR 0.025 0.002 TYR A 779 ARG 0.005 0.001 ARG A 200 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 206 time to evaluate : 1.917 Fit side-chains REVERT: A 188 SER cc_start: 0.7374 (t) cc_final: 0.7088 (m) REVERT: A 689 LEU cc_start: 0.8329 (OUTLIER) cc_final: 0.8075 (tt) REVERT: B 94 ILE cc_start: 0.7307 (mm) cc_final: 0.6849 (mt) REVERT: B 254 MET cc_start: 0.4675 (mmt) cc_final: 0.4400 (mmt) REVERT: B 324 LYS cc_start: 0.7311 (mtmm) cc_final: 0.6936 (ptmt) REVERT: B 465 GLU cc_start: 0.6539 (tp30) cc_final: 0.6229 (mm-30) outliers start: 26 outliers final: 18 residues processed: 224 average time/residue: 0.2768 time to fit residues: 93.9635 Evaluate side-chains 188 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 169 time to evaluate : 1.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 111 GLU Chi-restraints excluded: chain A residue 112 HIS Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain A residue 371 MET Chi-restraints excluded: chain A residue 492 THR Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 689 LEU Chi-restraints excluded: chain A residue 793 ILE Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 923 THR Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain B residue 319 ILE Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 746 GLU Chi-restraints excluded: chain B residue 771 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 94 optimal weight: 0.5980 chunk 52 optimal weight: 1.9990 chunk 142 optimal weight: 5.9990 chunk 116 optimal weight: 2.9990 chunk 47 optimal weight: 8.9990 chunk 171 optimal weight: 4.9990 chunk 184 optimal weight: 2.9990 chunk 152 optimal weight: 5.9990 chunk 169 optimal weight: 2.9990 chunk 58 optimal weight: 4.9990 chunk 137 optimal weight: 1.9990 overall best weight: 2.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 190 HIS ** A 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 323 GLN A 502 GLN A 752 HIS A 821 ASN A 828 GLN B 680 GLN B 718 GLN B 762 GLN B 805 ASN ** B 851 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7687 moved from start: 0.2838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 15928 Z= 0.267 Angle : 0.644 7.552 21533 Z= 0.335 Chirality : 0.046 0.150 2316 Planarity : 0.005 0.053 2785 Dihedral : 5.136 45.564 2064 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 2.78 % Allowed : 10.69 % Favored : 86.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.38 (0.18), residues: 1884 helix: -0.05 (0.18), residues: 807 sheet: -0.96 (0.26), residues: 350 loop : -1.79 (0.21), residues: 727 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP A 776 HIS 0.011 0.002 HIS A 752 PHE 0.021 0.002 PHE B 109 TYR 0.022 0.002 TYR A 779 ARG 0.006 0.001 ARG B 668 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 191 time to evaluate : 1.805 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 577 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7265 (tt0) REVERT: A 779 TYR cc_start: 0.7790 (OUTLIER) cc_final: 0.6411 (p90) REVERT: B 142 THR cc_start: 0.7695 (t) cc_final: 0.7435 (m) REVERT: B 267 LEU cc_start: 0.3328 (OUTLIER) cc_final: 0.3080 (mt) REVERT: B 324 LYS cc_start: 0.7228 (mtmm) cc_final: 0.6931 (ptmt) REVERT: B 465 GLU cc_start: 0.6643 (tp30) cc_final: 0.6343 (mm-30) REVERT: B 773 ASP cc_start: 0.7852 (OUTLIER) cc_final: 0.7641 (t0) REVERT: B 779 TYR cc_start: 0.7718 (OUTLIER) cc_final: 0.5953 (p90) REVERT: B 872 LYS cc_start: 0.7292 (tppt) cc_final: 0.7056 (mtpp) outliers start: 47 outliers final: 22 residues processed: 225 average time/residue: 0.2701 time to fit residues: 92.8817 Evaluate side-chains 194 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 167 time to evaluate : 1.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 111 GLU Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 371 MET Chi-restraints excluded: chain A residue 492 THR Chi-restraints excluded: chain A residue 507 ASP Chi-restraints excluded: chain A residue 577 GLU Chi-restraints excluded: chain A residue 746 GLU Chi-restraints excluded: chain A residue 779 TYR Chi-restraints excluded: chain A residue 793 ILE Chi-restraints excluded: chain A residue 799 MET Chi-restraints excluded: chain A residue 816 SER Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 923 THR Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 1009 LYS Chi-restraints excluded: chain B residue 267 LEU Chi-restraints excluded: chain B residue 319 ILE Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 746 GLU Chi-restraints excluded: chain B residue 764 VAL Chi-restraints excluded: chain B residue 771 LEU Chi-restraints excluded: chain B residue 773 ASP Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 874 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 168 optimal weight: 4.9990 chunk 128 optimal weight: 4.9990 chunk 88 optimal weight: 5.9990 chunk 18 optimal weight: 4.9990 chunk 81 optimal weight: 3.9990 chunk 114 optimal weight: 4.9990 chunk 171 optimal weight: 4.9990 chunk 181 optimal weight: 5.9990 chunk 89 optimal weight: 0.8980 chunk 162 optimal weight: 0.8980 chunk 48 optimal weight: 2.9990 overall best weight: 2.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 HIS ** A 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 442 HIS A 800 GLN A 821 ASN B 190 HIS ** B 851 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 952 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7753 moved from start: 0.3384 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 15928 Z= 0.327 Angle : 0.666 10.627 21533 Z= 0.344 Chirality : 0.047 0.269 2316 Planarity : 0.005 0.055 2785 Dihedral : 5.068 31.463 2062 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.30 % Favored : 95.70 % Rotamer: Outliers : 3.37 % Allowed : 12.52 % Favored : 84.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.07 (0.19), residues: 1884 helix: 0.20 (0.18), residues: 812 sheet: -0.62 (0.26), residues: 350 loop : -1.74 (0.21), residues: 722 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 776 HIS 0.009 0.002 HIS A 291 PHE 0.023 0.002 PHE B 109 TYR 0.025 0.002 TYR A 779 ARG 0.006 0.001 ARG A 200 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 181 time to evaluate : 1.775 Fit side-chains revert: symmetry clash REVERT: A 61 LYS cc_start: 0.8054 (mttm) cc_final: 0.7289 (mmmt) REVERT: A 577 GLU cc_start: 0.7810 (OUTLIER) cc_final: 0.7371 (tt0) REVERT: A 597 LEU cc_start: 0.8532 (OUTLIER) cc_final: 0.8322 (mt) REVERT: A 779 TYR cc_start: 0.7830 (OUTLIER) cc_final: 0.6681 (p90) REVERT: A 851 GLN cc_start: 0.8651 (OUTLIER) cc_final: 0.8430 (tt0) REVERT: B 142 THR cc_start: 0.7657 (t) cc_final: 0.7439 (m) REVERT: B 267 LEU cc_start: 0.3541 (OUTLIER) cc_final: 0.3335 (mt) REVERT: B 324 LYS cc_start: 0.7253 (mtmm) cc_final: 0.6992 (ptmt) REVERT: B 465 GLU cc_start: 0.6571 (tp30) cc_final: 0.6167 (mm-30) REVERT: B 688 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8558 (mt) REVERT: B 773 ASP cc_start: 0.7918 (OUTLIER) cc_final: 0.7688 (t0) REVERT: B 779 TYR cc_start: 0.8205 (OUTLIER) cc_final: 0.6591 (p90) outliers start: 57 outliers final: 32 residues processed: 225 average time/residue: 0.2647 time to fit residues: 91.7895 Evaluate side-chains 202 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 162 time to evaluate : 1.849 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 111 GLU Chi-restraints excluded: chain A residue 112 HIS Chi-restraints excluded: chain A residue 225 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain A residue 371 MET Chi-restraints excluded: chain A residue 492 THR Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 577 GLU Chi-restraints excluded: chain A residue 597 LEU Chi-restraints excluded: chain A residue 627 MET Chi-restraints excluded: chain A residue 746 GLU Chi-restraints excluded: chain A residue 779 TYR Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 793 ILE Chi-restraints excluded: chain A residue 799 MET Chi-restraints excluded: chain A residue 846 LEU Chi-restraints excluded: chain A residue 851 GLN Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 923 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 1009 LYS Chi-restraints excluded: chain B residue 267 LEU Chi-restraints excluded: chain B residue 319 ILE Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 363 GLN Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 627 MET Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 733 ILE Chi-restraints excluded: chain B residue 746 GLU Chi-restraints excluded: chain B residue 764 VAL Chi-restraints excluded: chain B residue 771 LEU Chi-restraints excluded: chain B residue 773 ASP Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 874 ILE Chi-restraints excluded: chain B residue 996 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 151 optimal weight: 3.9990 chunk 103 optimal weight: 6.9990 chunk 2 optimal weight: 9.9990 chunk 135 optimal weight: 0.7980 chunk 74 optimal weight: 2.9990 chunk 155 optimal weight: 0.9980 chunk 125 optimal weight: 7.9990 chunk 0 optimal weight: 10.0000 chunk 92 optimal weight: 6.9990 chunk 163 optimal weight: 6.9990 chunk 45 optimal weight: 5.9990 overall best weight: 2.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 312 ASN A 821 ASN B 851 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7780 moved from start: 0.3693 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 15928 Z= 0.345 Angle : 0.667 9.623 21533 Z= 0.345 Chirality : 0.047 0.236 2316 Planarity : 0.005 0.045 2785 Dihedral : 5.090 31.874 2062 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 6.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.83 % Favored : 95.17 % Rotamer: Outliers : 3.78 % Allowed : 13.82 % Favored : 82.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.94 (0.19), residues: 1884 helix: 0.39 (0.18), residues: 805 sheet: -0.52 (0.26), residues: 348 loop : -1.78 (0.21), residues: 731 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 776 HIS 0.027 0.002 HIS A 112 PHE 0.024 0.002 PHE B 109 TYR 0.025 0.002 TYR A 779 ARG 0.006 0.001 ARG A 200 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 172 time to evaluate : 1.938 Fit side-chains revert: symmetry clash REVERT: A 254 MET cc_start: 0.7585 (mtm) cc_final: 0.7307 (mtm) REVERT: A 268 THR cc_start: 0.6738 (OUTLIER) cc_final: 0.6289 (m) REVERT: A 577 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.7311 (tt0) REVERT: A 779 TYR cc_start: 0.7823 (OUTLIER) cc_final: 0.6480 (p90) REVERT: A 780 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.7729 (pt0) REVERT: A 851 GLN cc_start: 0.8635 (OUTLIER) cc_final: 0.8417 (tt0) REVERT: B 142 THR cc_start: 0.7615 (t) cc_final: 0.7414 (m) REVERT: B 267 LEU cc_start: 0.3595 (OUTLIER) cc_final: 0.3388 (mt) REVERT: B 465 GLU cc_start: 0.6449 (tp30) cc_final: 0.6184 (mm-30) REVERT: B 688 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8530 (mt) REVERT: B 779 TYR cc_start: 0.8329 (OUTLIER) cc_final: 0.6870 (p90) outliers start: 64 outliers final: 39 residues processed: 221 average time/residue: 0.2674 time to fit residues: 91.0641 Evaluate side-chains 209 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 162 time to evaluate : 1.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 111 GLU Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain A residue 371 MET Chi-restraints excluded: chain A residue 492 THR Chi-restraints excluded: chain A residue 507 ASP Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 577 GLU Chi-restraints excluded: chain A residue 627 MET Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 746 GLU Chi-restraints excluded: chain A residue 779 TYR Chi-restraints excluded: chain A residue 780 GLN Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 793 ILE Chi-restraints excluded: chain A residue 816 SER Chi-restraints excluded: chain A residue 846 LEU Chi-restraints excluded: chain A residue 851 GLN Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 923 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 1009 LYS Chi-restraints excluded: chain B residue 267 LEU Chi-restraints excluded: chain B residue 319 ILE Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 363 GLN Chi-restraints excluded: chain B residue 434 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 627 MET Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 746 GLU Chi-restraints excluded: chain B residue 764 VAL Chi-restraints excluded: chain B residue 771 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 874 ILE Chi-restraints excluded: chain B residue 996 THR Chi-restraints excluded: chain a residue 13 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 61 optimal weight: 1.9990 chunk 163 optimal weight: 3.9990 chunk 35 optimal weight: 1.9990 chunk 106 optimal weight: 0.9980 chunk 44 optimal weight: 10.0000 chunk 181 optimal weight: 0.9990 chunk 150 optimal weight: 1.9990 chunk 84 optimal weight: 0.7980 chunk 15 optimal weight: 0.6980 chunk 60 optimal weight: 3.9990 chunk 95 optimal weight: 7.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 HIS ** A 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 638 GLN ** A 730 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 762 GLN A 821 ASN B 680 GLN B 828 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7723 moved from start: 0.3779 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 15928 Z= 0.178 Angle : 0.557 7.882 21533 Z= 0.287 Chirality : 0.042 0.158 2316 Planarity : 0.004 0.039 2785 Dihedral : 4.676 26.545 2062 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 5.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.66 % Favored : 96.34 % Rotamer: Outliers : 3.07 % Allowed : 14.88 % Favored : 82.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.19), residues: 1884 helix: 0.81 (0.19), residues: 805 sheet: -0.33 (0.27), residues: 341 loop : -1.56 (0.21), residues: 738 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 776 HIS 0.005 0.001 HIS A 291 PHE 0.012 0.001 PHE A 848 TYR 0.017 0.001 TYR A 779 ARG 0.006 0.000 ARG A 368 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 188 time to evaluate : 1.850 Fit side-chains revert: symmetry clash REVERT: A 254 MET cc_start: 0.7696 (mtm) cc_final: 0.7334 (mtm) REVERT: A 268 THR cc_start: 0.6565 (OUTLIER) cc_final: 0.6112 (m) REVERT: A 365 GLU cc_start: 0.6030 (tp30) cc_final: 0.5804 (tp30) REVERT: A 448 GLU cc_start: 0.7432 (pm20) cc_final: 0.7173 (pt0) REVERT: A 618 TYR cc_start: 0.8487 (p90) cc_final: 0.8114 (p90) REVERT: A 779 TYR cc_start: 0.7695 (OUTLIER) cc_final: 0.6820 (p90) REVERT: B 169 PHE cc_start: 0.6802 (m-80) cc_final: 0.6351 (m-80) REVERT: B 254 MET cc_start: 0.4448 (mmt) cc_final: 0.3879 (mmt) REVERT: B 465 GLU cc_start: 0.6721 (tp30) cc_final: 0.6327 (mm-30) REVERT: B 483 LYS cc_start: 0.8167 (tptm) cc_final: 0.7656 (tptm) REVERT: B 511 LYS cc_start: 0.6228 (tmtt) cc_final: 0.5890 (tmmt) REVERT: B 577 GLU cc_start: 0.7672 (tt0) cc_final: 0.7472 (tt0) REVERT: B 779 TYR cc_start: 0.7981 (OUTLIER) cc_final: 0.6449 (p90) REVERT: B 806 MET cc_start: 0.8281 (mmt) cc_final: 0.7997 (mmt) REVERT: B 874 ILE cc_start: 0.8129 (OUTLIER) cc_final: 0.7751 (mt) outliers start: 52 outliers final: 32 residues processed: 224 average time/residue: 0.2495 time to fit residues: 85.8912 Evaluate side-chains 209 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 173 time to evaluate : 1.766 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 111 GLU Chi-restraints excluded: chain A residue 112 HIS Chi-restraints excluded: chain A residue 225 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 325 TYR Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain A residue 371 MET Chi-restraints excluded: chain A residue 507 ASP Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 627 MET Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 746 GLU Chi-restraints excluded: chain A residue 779 TYR Chi-restraints excluded: chain A residue 793 ILE Chi-restraints excluded: chain A residue 816 SER Chi-restraints excluded: chain A residue 846 LEU Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 1009 LYS Chi-restraints excluded: chain B residue 319 ILE Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 363 GLN Chi-restraints excluded: chain B residue 434 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 627 MET Chi-restraints excluded: chain B residue 771 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 874 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 175 optimal weight: 5.9990 chunk 20 optimal weight: 10.0000 chunk 103 optimal weight: 10.0000 chunk 132 optimal weight: 7.9990 chunk 102 optimal weight: 10.0000 chunk 153 optimal weight: 3.9990 chunk 101 optimal weight: 4.9990 chunk 181 optimal weight: 4.9990 chunk 113 optimal weight: 9.9990 chunk 110 optimal weight: 6.9990 chunk 83 optimal weight: 0.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 762 GLN A 821 ASN B 157 HIS B 291 HIS B 680 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7833 moved from start: 0.4153 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.057 15928 Z= 0.474 Angle : 0.752 9.174 21533 Z= 0.387 Chirality : 0.050 0.207 2316 Planarity : 0.005 0.040 2785 Dihedral : 5.263 35.683 2062 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.84 % Favored : 94.16 % Rotamer: Outliers : 4.02 % Allowed : 14.77 % Favored : 81.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.87 (0.19), residues: 1884 helix: 0.43 (0.18), residues: 806 sheet: -0.43 (0.27), residues: 341 loop : -1.74 (0.21), residues: 737 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 776 HIS 0.020 0.002 HIS A 112 PHE 0.027 0.002 PHE B 109 TYR 0.029 0.002 TYR A 779 ARG 0.010 0.001 ARG A 200 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 171 time to evaluate : 2.584 Fit side-chains revert: symmetry clash REVERT: A 268 THR cc_start: 0.6989 (OUTLIER) cc_final: 0.6419 (m) REVERT: A 365 GLU cc_start: 0.6086 (tp30) cc_final: 0.5841 (tp30) REVERT: A 381 GLU cc_start: 0.7296 (mp0) cc_final: 0.7053 (mp0) REVERT: A 448 GLU cc_start: 0.7519 (pm20) cc_final: 0.7150 (pt0) REVERT: A 577 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7294 (tt0) REVERT: A 618 TYR cc_start: 0.8617 (p90) cc_final: 0.8174 (p90) REVERT: A 638 GLN cc_start: 0.8882 (OUTLIER) cc_final: 0.8626 (mt0) REVERT: A 780 GLN cc_start: 0.8776 (OUTLIER) cc_final: 0.7841 (pt0) REVERT: A 851 GLN cc_start: 0.8744 (OUTLIER) cc_final: 0.8449 (tt0) REVERT: B 142 THR cc_start: 0.7672 (t) cc_final: 0.7455 (m) REVERT: B 254 MET cc_start: 0.4402 (mmt) cc_final: 0.2397 (mtm) REVERT: B 465 GLU cc_start: 0.6597 (tp30) cc_final: 0.6209 (mm-30) REVERT: B 688 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8624 (mt) REVERT: B 779 TYR cc_start: 0.8494 (OUTLIER) cc_final: 0.6865 (p90) outliers start: 68 outliers final: 44 residues processed: 223 average time/residue: 0.2686 time to fit residues: 92.6993 Evaluate side-chains 213 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 162 time to evaluate : 1.815 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 ASP Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 111 GLU Chi-restraints excluded: chain A residue 112 HIS Chi-restraints excluded: chain A residue 147 THR Chi-restraints excluded: chain A residue 225 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 297 HIS Chi-restraints excluded: chain A residue 316 THR Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain A residue 371 MET Chi-restraints excluded: chain A residue 437 ILE Chi-restraints excluded: chain A residue 492 THR Chi-restraints excluded: chain A residue 507 ASP Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 577 GLU Chi-restraints excluded: chain A residue 627 MET Chi-restraints excluded: chain A residue 638 GLN Chi-restraints excluded: chain A residue 746 GLU Chi-restraints excluded: chain A residue 779 TYR Chi-restraints excluded: chain A residue 780 GLN Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 793 ILE Chi-restraints excluded: chain A residue 816 SER Chi-restraints excluded: chain A residue 846 LEU Chi-restraints excluded: chain A residue 851 GLN Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 895 ASP Chi-restraints excluded: chain A residue 923 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 1009 LYS Chi-restraints excluded: chain B residue 319 ILE Chi-restraints excluded: chain B residue 324 LYS Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 363 GLN Chi-restraints excluded: chain B residue 434 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 627 MET Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 771 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 874 ILE Chi-restraints excluded: chain B residue 996 THR Chi-restraints excluded: chain a residue 13 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 112 optimal weight: 2.9990 chunk 72 optimal weight: 2.9990 chunk 108 optimal weight: 7.9990 chunk 54 optimal weight: 0.8980 chunk 35 optimal weight: 2.9990 chunk 115 optimal weight: 1.9990 chunk 123 optimal weight: 6.9990 chunk 89 optimal weight: 0.9990 chunk 16 optimal weight: 6.9990 chunk 142 optimal weight: 0.9990 chunk 164 optimal weight: 0.9990 overall best weight: 1.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 730 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 821 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7751 moved from start: 0.4129 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 15928 Z= 0.183 Angle : 0.581 7.852 21533 Z= 0.299 Chirality : 0.043 0.160 2316 Planarity : 0.004 0.042 2785 Dihedral : 4.773 27.154 2062 Min Nonbonded Distance : 2.427 Molprobity Statistics. All-atom Clashscore : 6.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 2.89 % Allowed : 16.30 % Favored : 80.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.40 (0.19), residues: 1884 helix: 0.86 (0.19), residues: 808 sheet: -0.24 (0.27), residues: 339 loop : -1.52 (0.21), residues: 737 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 776 HIS 0.007 0.001 HIS A 291 PHE 0.017 0.001 PHE B 169 TYR 0.019 0.001 TYR A 779 ARG 0.007 0.000 ARG A 368 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 223 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 174 time to evaluate : 1.788 Fit side-chains revert: symmetry clash REVERT: A 268 THR cc_start: 0.6774 (OUTLIER) cc_final: 0.6147 (m) REVERT: A 365 GLU cc_start: 0.6159 (tp30) cc_final: 0.5914 (tp30) REVERT: A 448 GLU cc_start: 0.7409 (pm20) cc_final: 0.7117 (pt0) REVERT: A 779 TYR cc_start: 0.7758 (OUTLIER) cc_final: 0.6745 (p90) REVERT: A 780 GLN cc_start: 0.8603 (OUTLIER) cc_final: 0.7679 (pt0) REVERT: B 254 MET cc_start: 0.4597 (mmt) cc_final: 0.2560 (mtm) REVERT: B 465 GLU cc_start: 0.6525 (tp30) cc_final: 0.6160 (mm-30) REVERT: B 511 LYS cc_start: 0.6144 (tmtt) cc_final: 0.5789 (tmmt) REVERT: B 688 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8585 (mt) REVERT: B 779 TYR cc_start: 0.8086 (OUTLIER) cc_final: 0.6451 (p90) REVERT: B 806 MET cc_start: 0.8346 (mmt) cc_final: 0.8065 (mmt) REVERT: B 874 ILE cc_start: 0.8217 (OUTLIER) cc_final: 0.7798 (mt) outliers start: 49 outliers final: 33 residues processed: 208 average time/residue: 0.2664 time to fit residues: 85.0819 Evaluate side-chains 205 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 166 time to evaluate : 1.825 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 111 GLU Chi-restraints excluded: chain A residue 225 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain A residue 371 MET Chi-restraints excluded: chain A residue 507 ASP Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 627 MET Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 746 GLU Chi-restraints excluded: chain A residue 779 TYR Chi-restraints excluded: chain A residue 780 GLN Chi-restraints excluded: chain A residue 793 ILE Chi-restraints excluded: chain A residue 816 SER Chi-restraints excluded: chain A residue 877 MET Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 923 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 1009 LYS Chi-restraints excluded: chain B residue 139 ASN Chi-restraints excluded: chain B residue 319 ILE Chi-restraints excluded: chain B residue 324 LYS Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 363 GLN Chi-restraints excluded: chain B residue 434 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 627 MET Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 722 ARG Chi-restraints excluded: chain B residue 771 LEU Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 874 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 173 optimal weight: 3.9990 chunk 158 optimal weight: 4.9990 chunk 168 optimal weight: 0.7980 chunk 101 optimal weight: 5.9990 chunk 73 optimal weight: 0.8980 chunk 132 optimal weight: 0.0370 chunk 51 optimal weight: 3.9990 chunk 152 optimal weight: 6.9990 chunk 159 optimal weight: 1.9990 chunk 110 optimal weight: 0.0040 chunk 178 optimal weight: 7.9990 overall best weight: 0.7472 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 730 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 762 GLN A 821 ASN B 157 HIS B 475 ASN B 762 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7713 moved from start: 0.4187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 15928 Z= 0.153 Angle : 0.552 9.484 21533 Z= 0.280 Chirality : 0.042 0.157 2316 Planarity : 0.004 0.033 2785 Dihedral : 4.457 21.452 2062 Min Nonbonded Distance : 2.420 Molprobity Statistics. All-atom Clashscore : 5.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.03 % Favored : 95.97 % Rotamer: Outliers : 2.89 % Allowed : 16.54 % Favored : 80.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.06 (0.19), residues: 1884 helix: 1.14 (0.19), residues: 810 sheet: -0.09 (0.28), residues: 340 loop : -1.33 (0.22), residues: 734 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 495 HIS 0.004 0.001 HIS A 957 PHE 0.014 0.001 PHE B 372 TYR 0.014 0.001 TYR A 684 ARG 0.002 0.000 ARG A 200 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 183 time to evaluate : 1.772 Fit side-chains revert: symmetry clash REVERT: A 189 GLU cc_start: 0.8120 (tt0) cc_final: 0.7896 (tt0) REVERT: A 268 THR cc_start: 0.6770 (OUTLIER) cc_final: 0.6171 (m) REVERT: A 365 GLU cc_start: 0.6099 (tp30) cc_final: 0.5799 (tp30) REVERT: A 448 GLU cc_start: 0.7515 (pm20) cc_final: 0.7269 (pt0) REVERT: A 503 GLU cc_start: 0.4537 (tt0) cc_final: 0.4335 (tt0) REVERT: A 779 TYR cc_start: 0.7583 (OUTLIER) cc_final: 0.6907 (p90) REVERT: A 821 ASN cc_start: 0.7672 (OUTLIER) cc_final: 0.7414 (m-40) REVERT: B 169 PHE cc_start: 0.6550 (m-80) cc_final: 0.6080 (m-80) REVERT: B 205 GLU cc_start: 0.7053 (tm-30) cc_final: 0.6779 (tm-30) REVERT: B 254 MET cc_start: 0.4441 (mmt) cc_final: 0.2459 (mtm) REVERT: B 465 GLU cc_start: 0.6576 (tp30) cc_final: 0.6240 (mm-30) REVERT: B 688 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8555 (mt) REVERT: B 779 TYR cc_start: 0.7785 (OUTLIER) cc_final: 0.6150 (p90) REVERT: B 806 MET cc_start: 0.8185 (mmt) cc_final: 0.7881 (mmt) REVERT: B 874 ILE cc_start: 0.7972 (OUTLIER) cc_final: 0.7565 (mt) outliers start: 49 outliers final: 30 residues processed: 216 average time/residue: 0.2657 time to fit residues: 88.7608 Evaluate side-chains 205 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 169 time to evaluate : 1.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 225 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 325 TYR Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain A residue 371 MET Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 574 LEU Chi-restraints excluded: chain A residue 627 MET Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 779 TYR Chi-restraints excluded: chain A residue 816 SER Chi-restraints excluded: chain A residue 821 ASN Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 895 ASP Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 1009 LYS Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 139 ASN Chi-restraints excluded: chain B residue 319 ILE Chi-restraints excluded: chain B residue 324 LYS Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 363 GLN Chi-restraints excluded: chain B residue 434 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 627 MET Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 722 ARG Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 874 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 108 optimal weight: 8.9990 chunk 84 optimal weight: 0.9990 chunk 124 optimal weight: 5.9990 chunk 187 optimal weight: 0.5980 chunk 172 optimal weight: 6.9990 chunk 149 optimal weight: 2.9990 chunk 15 optimal weight: 7.9990 chunk 115 optimal weight: 3.9990 chunk 91 optimal weight: 10.0000 chunk 118 optimal weight: 2.9990 chunk 158 optimal weight: 0.1980 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 193 ASN ** A 730 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 821 ASN B 291 HIS B 762 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7745 moved from start: 0.4247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 15928 Z= 0.211 Angle : 0.583 8.400 21533 Z= 0.297 Chirality : 0.043 0.153 2316 Planarity : 0.004 0.035 2785 Dihedral : 4.490 18.930 2060 Min Nonbonded Distance : 2.462 Molprobity Statistics. All-atom Clashscore : 5.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.19 % Favored : 95.81 % Rotamer: Outliers : 2.60 % Allowed : 16.72 % Favored : 80.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.06 (0.19), residues: 1884 helix: 1.14 (0.19), residues: 812 sheet: -0.12 (0.27), residues: 340 loop : -1.32 (0.22), residues: 732 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 776 HIS 0.005 0.001 HIS B 679 PHE 0.021 0.001 PHE A 820 TYR 0.017 0.001 TYR A 779 ARG 0.003 0.000 ARG A 368 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3768 Ramachandran restraints generated. 1884 Oldfield, 0 Emsley, 1884 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 172 time to evaluate : 1.909 Fit side-chains revert: symmetry clash REVERT: A 49 ARG cc_start: 0.5551 (mtp180) cc_final: 0.5297 (mmp-170) REVERT: A 268 THR cc_start: 0.6840 (OUTLIER) cc_final: 0.6250 (m) REVERT: A 365 GLU cc_start: 0.6265 (tp30) cc_final: 0.5953 (tp30) REVERT: A 448 GLU cc_start: 0.7539 (pm20) cc_final: 0.7281 (pt0) REVERT: A 503 GLU cc_start: 0.4538 (tt0) cc_final: 0.4264 (mm-30) REVERT: A 779 TYR cc_start: 0.7719 (OUTLIER) cc_final: 0.6905 (p90) REVERT: A 821 ASN cc_start: 0.7553 (OUTLIER) cc_final: 0.7301 (m-40) REVERT: B 169 PHE cc_start: 0.6637 (m-80) cc_final: 0.6201 (m-80) REVERT: B 205 GLU cc_start: 0.7104 (tm-30) cc_final: 0.6780 (tm-30) REVERT: B 254 MET cc_start: 0.4448 (mmt) cc_final: 0.2469 (mtm) REVERT: B 465 GLU cc_start: 0.6597 (tp30) cc_final: 0.6177 (mm-30) REVERT: B 688 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8609 (mt) REVERT: B 779 TYR cc_start: 0.7941 (OUTLIER) cc_final: 0.6264 (p90) REVERT: B 806 MET cc_start: 0.8225 (mmt) cc_final: 0.7923 (mmt) REVERT: B 874 ILE cc_start: 0.8099 (OUTLIER) cc_final: 0.7693 (mt) outliers start: 44 outliers final: 30 residues processed: 202 average time/residue: 0.2577 time to fit residues: 80.8408 Evaluate side-chains 204 residues out of total 1693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 168 time to evaluate : 1.710 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 225 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 359 LEU Chi-restraints excluded: chain A residue 360 VAL Chi-restraints excluded: chain A residue 371 MET Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 540 LEU Chi-restraints excluded: chain A residue 627 MET Chi-restraints excluded: chain A residue 688 LEU Chi-restraints excluded: chain A residue 723 LEU Chi-restraints excluded: chain A residue 779 TYR Chi-restraints excluded: chain A residue 816 SER Chi-restraints excluded: chain A residue 821 ASN Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 895 ASP Chi-restraints excluded: chain A residue 923 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 139 ASN Chi-restraints excluded: chain B residue 319 ILE Chi-restraints excluded: chain B residue 324 LYS Chi-restraints excluded: chain B residue 359 LEU Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 363 GLN Chi-restraints excluded: chain B residue 434 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 619 ASP Chi-restraints excluded: chain B residue 627 MET Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 722 ARG Chi-restraints excluded: chain B residue 779 TYR Chi-restraints excluded: chain B residue 874 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 188 random chunks: chunk 45 optimal weight: 2.9990 chunk 137 optimal weight: 6.9990 chunk 22 optimal weight: 5.9990 chunk 41 optimal weight: 2.9990 chunk 149 optimal weight: 2.9990 chunk 62 optimal weight: 0.4980 chunk 153 optimal weight: 2.9990 chunk 18 optimal weight: 0.1980 chunk 27 optimal weight: 0.0770 chunk 131 optimal weight: 4.9990 chunk 8 optimal weight: 5.9990 overall best weight: 1.3542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 730 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 821 ASN B 291 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.154298 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.126050 restraints weight = 20833.786| |-----------------------------------------------------------------------------| r_work (start): 0.3428 rms_B_bonded: 1.84 r_work: 0.3294 rms_B_bonded: 2.47 restraints_weight: 0.5000 r_work: 0.3169 rms_B_bonded: 4.18 restraints_weight: 0.2500 r_work (final): 0.3169 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7868 moved from start: 0.4286 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 15928 Z= 0.191 Angle : 0.568 8.082 21533 Z= 0.289 Chirality : 0.043 0.152 2316 Planarity : 0.004 0.035 2785 Dihedral : 4.474 20.065 2060 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 5.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.25 % Favored : 95.75 % Rotamer: Outliers : 2.48 % Allowed : 17.01 % Favored : 80.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.01 (0.19), residues: 1884 helix: 1.18 (0.19), residues: 811 sheet: -0.05 (0.28), residues: 340 loop : -1.28 (0.22), residues: 733 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 776 HIS 0.004 0.001 HIS B 679 PHE 0.011 0.001 PHE A 866 TYR 0.017 0.001 TYR A 779 ARG 0.003 0.000 ARG A 368 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3138.33 seconds wall clock time: 58 minutes 36.13 seconds (3516.13 seconds total)