Starting phenix.real_space_refine on Wed Apr 30 04:45:51 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8zpz_60369/04_2025/8zpz_60369.cif Found real_map, /net/cci-nas-00/data/ceres_data/8zpz_60369/04_2025/8zpz_60369.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8zpz_60369/04_2025/8zpz_60369.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8zpz_60369/04_2025/8zpz_60369.map" model { file = "/net/cci-nas-00/data/ceres_data/8zpz_60369/04_2025/8zpz_60369.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8zpz_60369/04_2025/8zpz_60369.cif" } resolution = 3.5 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= 0.091 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 43 5.16 5 C 5828 2.51 5 N 1556 2.21 5 O 1676 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 25 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5669/modules/chem_data/mon_lib" Total number of atoms: 9103 Number of models: 1 Model: "" Number of chains: 2 Chain: "B" Number of atoms: 9069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1179, 9069 Classifications: {'peptide': 1179} Link IDs: {'PTRANS': 30, 'TRANS': 1148} Chain breaks: 2 Chain: "B" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 34 Unusual residues: {'BLD': 1} Classifications: {'undetermined': 1} Time building chain proxies: 6.34, per 1000 atoms: 0.70 Number of scatterers: 9103 At special positions: 0 Unit cell: (72.6, 106.7, 143, 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 43 16.00 O 1676 8.00 N 1556 7.00 C 5828 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: 2.67 Conformation dependent library (CDL) restraints added in 1.2 seconds 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2184 Finding SS restraints... Secondary structure from input PDB file: 69 helices and 6 sheets defined 61.2% alpha, 7.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.26 Creating SS restraints... Processing helix chain 'B' and resid 37 through 42 removed outlier: 3.608A pdb=" N TYR B 41 " --> pdb=" O GLY B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 48 through 56 Processing helix chain 'B' and resid 57 through 74 removed outlier: 3.828A pdb=" N ARG B 63 " --> pdb=" O PRO B 59 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASN B 70 " --> pdb=" O ALA B 66 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 92 removed outlier: 3.567A pdb=" N LYS B 88 " --> pdb=" O GLU B 84 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N TYR B 89 " --> pdb=" O GLU B 85 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 97 Processing helix chain 'B' and resid 97 through 109 removed outlier: 3.925A pdb=" N SER B 103 " --> pdb=" O ALA B 99 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N TRP B 105 " --> pdb=" O TRP B 101 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N ALA B 106 " --> pdb=" O ALA B 102 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLU B 107 " --> pdb=" O SER B 103 " (cutoff:3.500A) Processing helix chain 'B' and resid 118 through 129 removed outlier: 3.602A pdb=" N ARG B 123 " --> pdb=" O THR B 119 " (cutoff:3.500A) Processing helix chain 'B' and resid 136 through 141 Processing helix chain 'B' and resid 145 through 153 removed outlier: 3.858A pdb=" N PHE B 149 " --> pdb=" O SER B 145 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA B 150 " --> pdb=" O ASP B 146 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE B 151 " --> pdb=" O VAL B 147 " (cutoff:3.500A) Processing helix chain 'B' and resid 153 through 161 removed outlier: 3.892A pdb=" N VAL B 158 " --> pdb=" O ASP B 154 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN B 159 " --> pdb=" O ALA B 155 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA B 161 " --> pdb=" O MET B 157 " (cutoff:3.500A) Processing helix chain 'B' and resid 166 through 185 removed outlier: 3.676A pdb=" N ILE B 170 " --> pdb=" O LEU B 166 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N HIS B 171 " --> pdb=" O GLY B 167 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N TYR B 172 " --> pdb=" O ASN B 168 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N PHE B 176 " --> pdb=" O TYR B 172 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N PHE B 180 " --> pdb=" O PHE B 176 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ILE B 181 " --> pdb=" O VAL B 177 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL B 182 " --> pdb=" O SER B 178 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLY B 183 " --> pdb=" O GLY B 179 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N THR B 185 " --> pdb=" O ILE B 181 " (cutoff:3.500A) Processing helix chain 'B' and resid 187 through 196 removed outlier: 4.512A pdb=" N VAL B 193 " --> pdb=" O GLN B 189 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N THR B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU B 195 " --> pdb=" O ALA B 191 " (cutoff:3.500A) Processing helix chain 'B' and resid 197 through 217 removed outlier: 3.745A pdb=" N ILE B 201 " --> pdb=" O VAL B 197 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N VAL B 203 " --> pdb=" O PRO B 199 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLY B 206 " --> pdb=" O ALA B 202 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N THR B 209 " --> pdb=" O GLY B 205 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N SER B 213 " --> pdb=" O THR B 209 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU B 215 " --> pdb=" O THR B 211 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ASN B 217 " --> pdb=" O SER B 213 " (cutoff:3.500A) Processing helix chain 'B' and resid 218 through 226 removed outlier: 3.552A pdb=" N ALA B 226 " --> pdb=" O SER B 222 " (cutoff:3.500A) Processing helix chain 'B' and resid 227 through 236 removed outlier: 3.816A pdb=" N GLU B 231 " --> pdb=" O GLY B 227 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL B 235 " --> pdb=" O GLU B 231 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLN B 236 " --> pdb=" O GLN B 232 " (cutoff:3.500A) Processing helix chain 'B' and resid 236 through 243 Processing helix chain 'B' and resid 258 through 273 removed outlier: 3.686A pdb=" N LEU B 263 " --> pdb=" O ILE B 259 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS B 266 " --> pdb=" O LYS B 262 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N THR B 267 " --> pdb=" O LEU B 263 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLY B 268 " --> pdb=" O GLY B 264 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU B 269 " --> pdb=" O TYR B 265 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA B 270 " --> pdb=" O LYS B 266 " (cutoff:3.500A) Processing helix chain 'B' and resid 275 through 299 removed outlier: 3.749A pdb=" N TYR B 279 " --> pdb=" O LEU B 275 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N PHE B 280 " --> pdb=" O GLY B 276 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N CYS B 284 " --> pdb=" O PHE B 280 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N TRP B 291 " --> pdb=" O ALA B 287 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG B 298 " --> pdb=" O GLY B 294 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N HIS B 299 " --> pdb=" O TYR B 295 " (cutoff:3.500A) Processing helix chain 'B' and resid 310 through 319 Processing helix chain 'B' and resid 321 through 323 No H-bonds generated for 'chain 'B' and resid 321 through 323' Processing helix chain 'B' and resid 324 through 337 removed outlier: 3.651A pdb=" N MET B 328 " --> pdb=" O SER B 324 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N PHE B 331 " --> pdb=" O SER B 327 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA B 332 " --> pdb=" O MET B 328 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LYS B 333 " --> pdb=" O ALA B 329 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA B 334 " --> pdb=" O ALA B 330 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N LYS B 335 " --> pdb=" O PHE B 331 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL B 336 " --> pdb=" O ALA B 332 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 346 removed outlier: 3.726A pdb=" N ASP B 346 " --> pdb=" O PHE B 342 " (cutoff:3.500A) Processing helix chain 'B' and resid 411 through 417 Processing helix chain 'B' and resid 433 through 437 Processing helix chain 'B' and resid 438 through 443 Processing helix chain 'B' and resid 472 through 483 Processing helix chain 'B' and resid 485 through 492 removed outlier: 3.568A pdb=" N ILE B 490 " --> pdb=" O HIS B 486 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LYS B 491 " --> pdb=" O SER B 487 " (cutoff:3.500A) Processing helix chain 'B' and resid 494 through 497 removed outlier: 3.626A pdb=" N ASP B 497 " --> pdb=" O ASP B 494 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 494 through 497' Processing helix chain 'B' and resid 508 through 524 removed outlier: 3.506A pdb=" N ASN B 524 " --> pdb=" O ALA B 520 " (cutoff:3.500A) Processing helix chain 'B' and resid 538 through 554 removed outlier: 3.520A pdb=" N LEU B 544 " --> pdb=" O GLU B 540 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU B 547 " --> pdb=" O LYS B 543 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE B 554 " --> pdb=" O ASP B 550 " (cutoff:3.500A) Processing helix chain 'B' and resid 564 through 571 removed outlier: 3.774A pdb=" N ILE B 568 " --> pdb=" O ARG B 564 " (cutoff:3.500A) Processing helix chain 'B' and resid 587 through 593 removed outlier: 3.852A pdb=" N PHE B 592 " --> pdb=" O HIS B 588 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N SER B 593 " --> pdb=" O ASP B 589 " (cutoff:3.500A) Processing helix chain 'B' and resid 598 through 603 removed outlier: 3.516A pdb=" N LYS B 602 " --> pdb=" O GLY B 598 " (cutoff:3.500A) Processing helix chain 'B' and resid 603 through 613 removed outlier: 3.636A pdb=" N ALA B 609 " --> pdb=" O LYS B 605 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ALA B 610 " --> pdb=" O MET B 606 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N HIS B 611 " --> pdb=" O GLN B 607 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N GLU B 612 " --> pdb=" O GLU B 608 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR B 613 " --> pdb=" O ALA B 609 " (cutoff:3.500A) Processing helix chain 'B' and resid 680 through 693 removed outlier: 3.844A pdb=" N ASN B 684 " --> pdb=" O LYS B 680 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER B 685 " --> pdb=" O ASP B 681 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N PHE B 686 " --> pdb=" O GLN B 682 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU B 689 " --> pdb=" O SER B 685 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N MET B 692 " --> pdb=" O ARG B 688 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN B 693 " --> pdb=" O LEU B 689 " (cutoff:3.500A) Processing helix chain 'B' and resid 719 through 728 removed outlier: 4.134A pdb=" N LEU B 725 " --> pdb=" O LEU B 721 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N VAL B 727 " --> pdb=" O ALA B 723 " (cutoff:3.500A) Processing helix chain 'B' and resid 732 through 750 removed outlier: 4.003A pdb=" N LYS B 738 " --> pdb=" O GLU B 734 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLN B 739 " --> pdb=" O TYR B 735 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU B 747 " --> pdb=" O TYR B 743 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE B 748 " --> pdb=" O CYS B 744 " (cutoff:3.500A) Processing helix chain 'B' and resid 751 through 762 removed outlier: 3.586A pdb=" N PHE B 757 " --> pdb=" O ALA B 753 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N THR B 759 " --> pdb=" O LEU B 755 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU B 760 " --> pdb=" O VAL B 756 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN B 761 " --> pdb=" O PHE B 757 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N HIS B 762 " --> pdb=" O ASN B 758 " (cutoff:3.500A) Processing helix chain 'B' and resid 764 through 780 removed outlier: 3.903A pdb=" N VAL B 768 " --> pdb=" O PHE B 764 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLY B 769 " --> pdb=" O TRP B 765 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU B 770 " --> pdb=" O ASP B 766 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU B 772 " --> pdb=" O VAL B 768 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N THR B 773 " --> pdb=" O GLY B 769 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LYS B 774 " --> pdb=" O GLU B 770 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU B 778 " --> pdb=" O LYS B 774 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N MET B 780 " --> pdb=" O VAL B 776 " (cutoff:3.500A) Processing helix chain 'B' and resid 780 through 785 Processing helix chain 'B' and resid 786 through 787 No H-bonds generated for 'chain 'B' and resid 786 through 787' Processing helix chain 'B' and resid 788 through 794 removed outlier: 3.821A pdb=" N GLN B 794 " --> pdb=" O TRP B 791 " (cutoff:3.500A) Processing helix chain 'B' and resid 798 through 809 removed outlier: 3.949A pdb=" N ILE B 802 " --> pdb=" O GLU B 798 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA B 803 " --> pdb=" O SER B 799 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ALA B 804 " --> pdb=" O ALA B 800 " (cutoff:3.500A) Processing helix chain 'B' and resid 817 through 829 removed outlier: 3.801A pdb=" N SER B 822 " --> pdb=" O GLY B 818 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N VAL B 823 " --> pdb=" O ASP B 819 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN B 826 " --> pdb=" O SER B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 830 through 842 removed outlier: 3.862A pdb=" N THR B 836 " --> pdb=" O LEU B 832 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA B 837 " --> pdb=" O VAL B 833 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N LEU B 841 " --> pdb=" O ALA B 837 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN B 842 " --> pdb=" O GLY B 838 " (cutoff:3.500A) Processing helix chain 'B' and resid 842 through 852 removed outlier: 4.150A pdb=" N VAL B 848 " --> pdb=" O ARG B 844 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL B 850 " --> pdb=" O ALA B 846 " (cutoff:3.500A) Processing helix chain 'B' and resid 853 through 862 removed outlier: 3.533A pdb=" N ALA B 859 " --> pdb=" O VAL B 855 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU B 862 " --> pdb=" O ALA B 858 " (cutoff:3.500A) Processing helix chain 'B' and resid 873 through 878 removed outlier: 4.028A pdb=" N ALA B 877 " --> pdb=" O ASP B 873 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N HIS B 878 " --> pdb=" O LEU B 874 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 873 through 878' Processing helix chain 'B' and resid 880 through 889 removed outlier: 4.218A pdb=" N LEU B 884 " --> pdb=" O LYS B 880 " (cutoff:3.500A) Processing helix chain 'B' and resid 891 through 898 removed outlier: 3.814A pdb=" N PHE B 898 " --> pdb=" O THR B 894 " (cutoff:3.500A) Processing helix chain 'B' and resid 904 through 910 Processing helix chain 'B' and resid 912 through 917 Processing helix chain 'B' and resid 918 through 939 removed outlier: 3.542A pdb=" N GLY B 923 " --> pdb=" O CYS B 919 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N TYR B 930 " --> pdb=" O ALA B 926 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA B 933 " --> pdb=" O GLY B 929 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LEU B 937 " --> pdb=" O ALA B 933 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR B 938 " --> pdb=" O GLN B 934 " (cutoff:3.500A) Processing helix chain 'B' and resid 940 through 954 removed outlier: 3.810A pdb=" N GLY B 944 " --> pdb=" O SER B 940 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU B 945 " --> pdb=" O TYR B 941 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N TRP B 946 " --> pdb=" O ALA B 942 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N SER B 949 " --> pdb=" O LEU B 945 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N HIS B 954 " --> pdb=" O TRP B 950 " (cutoff:3.500A) Processing helix chain 'B' and resid 958 through 972 removed outlier: 4.028A pdb=" N ARG B 964 " --> pdb=" O SER B 960 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL B 965 " --> pdb=" O LYS B 961 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N PHE B 966 " --> pdb=" O THR B 962 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 980 removed outlier: 4.284A pdb=" N THR B 979 " --> pdb=" O ALA B 976 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU B 980 " --> pdb=" O ALA B 977 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 976 through 980' Processing helix chain 'B' and resid 988 through 1001 removed outlier: 4.607A pdb=" N SER B 995 " --> pdb=" O GLN B 991 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N VAL B 996 " --> pdb=" O ALA B 992 " (cutoff:3.500A) Processing helix chain 'B' and resid 1066 through 1073 Processing helix chain 'B' and resid 1089 through 1093 removed outlier: 3.644A pdb=" N LYS B1092 " --> pdb=" O ASP B1089 " (cutoff:3.500A) Processing helix chain 'B' and resid 1094 through 1099 removed outlier: 3.561A pdb=" N ILE B1098 " --> pdb=" O ASN B1094 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG B1099 " --> pdb=" O LEU B1095 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1094 through 1099' Processing helix chain 'B' and resid 1115 through 1121 Processing helix chain 'B' and resid 1128 through 1139 Processing helix chain 'B' and resid 1141 through 1148 Processing helix chain 'B' and resid 1164 through 1177 removed outlier: 3.841A pdb=" N ARG B1170 " --> pdb=" O GLY B1166 " (cutoff:3.500A) Processing helix chain 'B' and resid 1194 through 1209 removed outlier: 3.762A pdb=" N SER B1200 " --> pdb=" O GLU B1196 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLU B1203 " --> pdb=" O ARG B1199 " (cutoff:3.500A) Processing helix chain 'B' and resid 1220 through 1225 Processing helix chain 'B' and resid 1243 through 1251 Processing helix chain 'B' and resid 1254 through 1259 Processing helix chain 'B' and resid 1260 through 1263 removed outlier: 4.454A pdb=" N GLN B1263 " --> pdb=" O ILE B1260 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1260 through 1263' Processing sheet with id=AA1, first strand: chain 'B' and resid 386 through 393 removed outlier: 7.014A pdb=" N ASN B 387 " --> pdb=" O ASP B 374 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N ASP B 374 " --> pdb=" O ASN B 387 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N PHE B 389 " --> pdb=" O ASN B 372 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N LEU B 370 " --> pdb=" O LEU B 428 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N LEU B 428 " --> pdb=" O LEU B 370 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N ASN B 372 " --> pdb=" O GLN B 426 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLN B 426 " --> pdb=" O ASN B 372 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 446 through 449 removed outlier: 3.601A pdb=" N ASP B 531 " --> pdb=" O VAL B 449 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N LEU B 528 " --> pdb=" O LEU B 559 " (cutoff:3.500A) removed outlier: 7.842A pdb=" N ILE B 561 " --> pdb=" O LEU B 528 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N LEU B 530 " --> pdb=" O ILE B 561 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N VAL B 402 " --> pdb=" O ALA B 575 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU B 577 " --> pdb=" O VAL B 402 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N GLN B 578 " --> pdb=" O VAL B 582 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N VAL B 582 " --> pdb=" O GLN B 578 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 458 through 459 Processing sheet with id=AA4, first strand: chain 'B' and resid 1042 through 1048 removed outlier: 6.733A pdb=" N ARG B1043 " --> pdb=" O ASP B1030 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N ASP B1030 " --> pdb=" O ARG B1043 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N LEU B1045 " --> pdb=" O HIS B1028 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU B1047 " --> pdb=" O LEU B1026 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ILE B1029 " --> pdb=" O SER B1080 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N SER B1080 " --> pdb=" O ILE B1029 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 1057 through 1058 removed outlier: 4.291A pdb=" N GLU B1240 " --> pdb=" O VAL B1232 " (cutoff:3.500A) removed outlier: 7.330A pdb=" N ASP B1234 " --> pdb=" O VAL B1238 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL B1238 " --> pdb=" O ASP B1234 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 1102 through 1105 removed outlier: 6.714A pdb=" N ALA B1103 " --> pdb=" O LEU B1185 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU B1186 " --> pdb=" O ILE B1215 " (cutoff:3.500A) 347 hydrogen bonds defined for protein. 993 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: 3.64 Time building geometry restraints manager: 3.21 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 1496 1.32 - 1.44: 2402 1.44 - 1.57: 5302 1.57 - 1.69: 1 1.69 - 1.82: 72 Bond restraints: 9273 Sorted by residual: bond pdb=" CB PRO B1015 " pdb=" CG PRO B1015 " ideal model delta sigma weight residual 1.492 1.594 -0.102 5.00e-02 4.00e+02 4.19e+00 bond pdb=" C ARG B 380 " pdb=" N PRO B 381 " ideal model delta sigma weight residual 1.334 1.378 -0.044 2.34e-02 1.83e+03 3.50e+00 bond pdb=" C PRO B 914 " pdb=" N PRO B 915 " ideal model delta sigma weight residual 1.336 1.354 -0.018 1.23e-02 6.61e+03 2.17e+00 bond pdb=" CB PRO B 381 " pdb=" CG PRO B 381 " ideal model delta sigma weight residual 1.492 1.563 -0.071 5.00e-02 4.00e+02 1.99e+00 bond pdb=" CB ASN B 811 " pdb=" CG ASN B 811 " ideal model delta sigma weight residual 1.516 1.546 -0.030 2.50e-02 1.60e+03 1.46e+00 ... (remaining 9268 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.15: 12433 3.15 - 6.30: 111 6.30 - 9.46: 8 9.46 - 12.61: 4 12.61 - 15.76: 1 Bond angle restraints: 12557 Sorted by residual: angle pdb=" C GLN B 451 " pdb=" N GLU B 452 " pdb=" CA GLU B 452 " ideal model delta sigma weight residual 122.31 106.55 15.76 2.34e+00 1.83e-01 4.54e+01 angle pdb=" CA PRO B 381 " pdb=" N PRO B 381 " pdb=" CD PRO B 381 " ideal model delta sigma weight residual 112.00 105.36 6.64 1.40e+00 5.10e-01 2.25e+01 angle pdb=" N SER B 751 " pdb=" CA SER B 751 " pdb=" C SER B 751 " ideal model delta sigma weight residual 113.88 108.45 5.43 1.23e+00 6.61e-01 1.95e+01 angle pdb=" N VAL B 823 " pdb=" CA VAL B 823 " pdb=" C VAL B 823 " ideal model delta sigma weight residual 112.96 108.76 4.20 1.00e+00 1.00e+00 1.76e+01 angle pdb=" CA PRO B1015 " pdb=" N PRO B1015 " pdb=" CD PRO B1015 " ideal model delta sigma weight residual 112.00 106.25 5.75 1.40e+00 5.10e-01 1.69e+01 ... (remaining 12552 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 5057 17.97 - 35.93: 449 35.93 - 53.90: 83 53.90 - 71.86: 10 71.86 - 89.83: 7 Dihedral angle restraints: 5606 sinusoidal: 2212 harmonic: 3394 Sorted by residual: dihedral pdb=" CA SER B 694 " pdb=" C SER B 694 " pdb=" N PRO B 695 " pdb=" CA PRO B 695 " ideal model delta harmonic sigma weight residual 180.00 150.28 29.72 0 5.00e+00 4.00e-02 3.53e+01 dihedral pdb=" CA LYS B 988 " pdb=" C LYS B 988 " pdb=" N GLY B 989 " pdb=" CA GLY B 989 " ideal model delta harmonic sigma weight residual 180.00 157.74 22.26 0 5.00e+00 4.00e-02 1.98e+01 dihedral pdb=" CA ASP B 985 " pdb=" C ASP B 985 " pdb=" N PHE B 986 " pdb=" CA PHE B 986 " ideal model delta harmonic sigma weight residual 180.00 159.55 20.45 0 5.00e+00 4.00e-02 1.67e+01 ... (remaining 5603 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.057: 1229 0.057 - 0.115: 211 0.115 - 0.172: 13 0.172 - 0.229: 2 0.229 - 0.287: 2 Chirality restraints: 1457 Sorted by residual: chirality pdb=" C10 BLD B1301 " pdb=" C01 BLD B1301 " pdb=" C05 BLD B1301 " pdb=" C09 BLD B1301 " both_signs ideal model delta sigma weight residual False -3.02 -2.73 -0.29 2.00e-01 2.50e+01 2.06e+00 chirality pdb=" CG LEU B1177 " pdb=" CB LEU B1177 " pdb=" CD1 LEU B1177 " pdb=" CD2 LEU B1177 " both_signs ideal model delta sigma weight residual False -2.59 -2.34 -0.25 2.00e-01 2.50e+01 1.62e+00 chirality pdb=" CB ILE B1085 " pdb=" CA ILE B1085 " pdb=" CG1 ILE B1085 " pdb=" CG2 ILE B1085 " both_signs ideal model delta sigma weight residual False 2.64 2.45 0.20 2.00e-01 2.50e+01 9.59e-01 ... (remaining 1454 not shown) Planarity restraints: 1588 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG B 380 " 0.090 5.00e-02 4.00e+02 1.35e-01 2.92e+01 pdb=" N PRO B 381 " -0.234 5.00e-02 4.00e+02 pdb=" CA PRO B 381 " 0.073 5.00e-02 4.00e+02 pdb=" CD PRO B 381 " 0.071 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR B1014 " -0.055 5.00e-02 4.00e+02 8.09e-02 1.05e+01 pdb=" N PRO B1015 " 0.140 5.00e-02 4.00e+02 pdb=" CA PRO B1015 " -0.040 5.00e-02 4.00e+02 pdb=" CD PRO B1015 " -0.045 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER B 694 " 0.050 5.00e-02 4.00e+02 7.52e-02 9.04e+00 pdb=" N PRO B 695 " -0.130 5.00e-02 4.00e+02 pdb=" CA PRO B 695 " 0.039 5.00e-02 4.00e+02 pdb=" CD PRO B 695 " 0.041 5.00e-02 4.00e+02 ... (remaining 1585 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.68: 155 2.68 - 3.23: 8684 3.23 - 3.79: 12980 3.79 - 4.34: 18237 4.34 - 4.90: 29225 Nonbonded interactions: 69281 Sorted by model distance: nonbonded pdb=" OG1 THR B1115 " pdb=" OE1 GLU B1118 " model vdw 2.123 3.040 nonbonded pdb=" OG1 THR B 458 " pdb=" OE1 GLU B 462 " model vdw 2.171 3.040 nonbonded pdb=" OG1 THR B1014 " pdb=" O LYS B1092 " model vdw 2.213 3.040 nonbonded pdb=" O VAL B 482 " pdb=" NH2 ARG B 551 " model vdw 2.214 3.120 nonbonded pdb=" OD1 ASP B 766 " pdb=" NH2 ARG B 814 " model vdw 2.216 3.120 ... (remaining 69276 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 1.460 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: 0.010 Extract box with map and model: 0.440 Check model and map are aligned: 0.080 Set scattering table: 0.080 Process input model: 28.180 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: 0.010 Load rotamer database and sin/cos tables:3.170 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7846 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.102 9273 Z= 0.153 Angle : 0.774 15.759 12557 Z= 0.439 Chirality : 0.043 0.287 1457 Planarity : 0.006 0.135 1588 Dihedral : 14.100 89.830 3422 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 9.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.50 % Favored : 92.50 % Rotamer: Outliers : 0.31 % Allowed : 14.61 % Favored : 85.07 % 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: -3.25 (0.22), residues: 1174 helix: -2.40 (0.18), residues: 658 sheet: 0.03 (0.85), residues: 45 loop : -1.76 (0.27), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 687 HIS 0.006 0.001 HIS B1228 PHE 0.028 0.001 PHE B 137 TYR 0.017 0.001 TYR B1155 ARG 0.008 0.001 ARG B1225 Details of bonding type rmsd hydrogen bonds : bond 0.26012 ( 347) hydrogen bonds : angle 8.88869 ( 993) covalent geometry : bond 0.00322 ( 9273) covalent geometry : angle 0.77356 (12557) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 118 time to evaluate : 0.932 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 137 PHE cc_start: 0.8380 (t80) cc_final: 0.8128 (t80) REVERT: B 928 SER cc_start: 0.8865 (m) cc_final: 0.8625 (t) outliers start: 3 outliers final: 2 residues processed: 119 average time/residue: 0.2291 time to fit residues: 37.1888 Evaluate side-chains 113 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 111 time to evaluate : 1.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 328 MET Chi-restraints excluded: chain B residue 1038 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 98 optimal weight: 3.9990 chunk 88 optimal weight: 0.9980 chunk 49 optimal weight: 0.9990 chunk 30 optimal weight: 0.7980 chunk 59 optimal weight: 9.9990 chunk 47 optimal weight: 6.9990 chunk 91 optimal weight: 0.2980 chunk 35 optimal weight: 20.0000 chunk 55 optimal weight: 8.9990 chunk 68 optimal weight: 2.9990 chunk 106 optimal weight: 2.9990 overall best weight: 1.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 578 GLN B 911 ASN B1246 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4154 r_free = 0.4154 target = 0.190074 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.140041 restraints weight = 11503.848| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3590 r_free = 0.3590 target = 0.137429 restraints weight = 23614.974| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3612 r_free = 0.3612 target = 0.139678 restraints weight = 17491.489| |-----------------------------------------------------------------------------| r_work (final): 0.3517 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7594 moved from start: 0.1374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 9273 Z= 0.161 Angle : 0.611 9.706 12557 Z= 0.321 Chirality : 0.042 0.183 1457 Planarity : 0.005 0.080 1588 Dihedral : 6.262 43.662 1356 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 6.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.07 % Favored : 92.93 % Rotamer: Outliers : 1.67 % Allowed : 13.26 % Favored : 85.07 % 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: -2.96 (0.23), residues: 1174 helix: -2.10 (0.18), residues: 691 sheet: -0.22 (0.78), residues: 48 loop : -1.62 (0.29), residues: 435 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 843 HIS 0.003 0.001 HIS B1228 PHE 0.014 0.002 PHE B 72 TYR 0.019 0.001 TYR B 728 ARG 0.007 0.001 ARG B 814 Details of bonding type rmsd hydrogen bonds : bond 0.04432 ( 347) hydrogen bonds : angle 5.42998 ( 993) covalent geometry : bond 0.00373 ( 9273) covalent geometry : angle 0.61092 (12557) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 125 time to evaluate : 0.969 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 546 GLN cc_start: 0.8000 (tp-100) cc_final: 0.7653 (tp-100) outliers start: 16 outliers final: 9 residues processed: 138 average time/residue: 0.2385 time to fit residues: 44.4564 Evaluate side-chains 116 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 107 time to evaluate : 0.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 84 GLU Chi-restraints excluded: chain B residue 177 VAL Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 465 LEU Chi-restraints excluded: chain B residue 727 VAL Chi-restraints excluded: chain B residue 1024 VAL Chi-restraints excluded: chain B residue 1104 ILE Chi-restraints excluded: chain B residue 1217 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 6 optimal weight: 2.9990 chunk 20 optimal weight: 2.9990 chunk 76 optimal weight: 1.9990 chunk 75 optimal weight: 0.9980 chunk 14 optimal weight: 1.9990 chunk 43 optimal weight: 0.0030 chunk 22 optimal weight: 0.0870 chunk 31 optimal weight: 0.7980 chunk 18 optimal weight: 2.9990 chunk 91 optimal weight: 2.9990 chunk 8 optimal weight: 0.6980 overall best weight: 0.5168 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4181 r_free = 0.4181 target = 0.193013 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3642 r_free = 0.3642 target = 0.140524 restraints weight = 11538.628| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.130402 restraints weight = 14223.612| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3522 r_free = 0.3522 target = 0.132993 restraints weight = 13530.151| |-----------------------------------------------------------------------------| r_work (final): 0.3409 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7669 moved from start: 0.1846 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 9273 Z= 0.105 Angle : 0.547 7.497 12557 Z= 0.286 Chirality : 0.040 0.191 1457 Planarity : 0.004 0.064 1588 Dihedral : 5.499 40.450 1351 Min Nonbonded Distance : 2.516 Molprobity Statistics. All-atom Clashscore : 5.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.30 % Favored : 93.70 % Rotamer: Outliers : 2.51 % Allowed : 12.84 % Favored : 84.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.66 (0.23), residues: 1174 helix: -1.78 (0.19), residues: 699 sheet: -0.08 (0.78), residues: 48 loop : -1.63 (0.29), residues: 427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 291 HIS 0.005 0.001 HIS B1228 PHE 0.016 0.001 PHE B1144 TYR 0.009 0.001 TYR B 728 ARG 0.005 0.000 ARG B 814 Details of bonding type rmsd hydrogen bonds : bond 0.03336 ( 347) hydrogen bonds : angle 4.69489 ( 993) covalent geometry : bond 0.00230 ( 9273) covalent geometry : angle 0.54734 (12557) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 125 time to evaluate : 1.047 Fit side-chains REVERT: B 546 GLN cc_start: 0.8514 (tp-100) cc_final: 0.8090 (tp-100) REVERT: B 788 GLU cc_start: 0.6542 (OUTLIER) cc_final: 0.6243 (mp0) REVERT: B 797 ASN cc_start: 0.8464 (m-40) cc_final: 0.8222 (m110) REVERT: B 1048 ARG cc_start: 0.7440 (ttm110) cc_final: 0.7205 (ttm110) REVERT: B 1134 GLN cc_start: 0.7695 (tm-30) cc_final: 0.7409 (tm-30) outliers start: 24 outliers final: 12 residues processed: 141 average time/residue: 0.2333 time to fit residues: 45.2046 Evaluate side-chains 125 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 112 time to evaluate : 0.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 82 MET Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 328 MET Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 465 LEU Chi-restraints excluded: chain B residue 687 TRP Chi-restraints excluded: chain B residue 727 VAL Chi-restraints excluded: chain B residue 728 TYR Chi-restraints excluded: chain B residue 788 GLU Chi-restraints excluded: chain B residue 832 LEU Chi-restraints excluded: chain B residue 1156 VAL Chi-restraints excluded: chain B residue 1213 THR Chi-restraints excluded: chain B residue 1217 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 36 optimal weight: 4.9990 chunk 16 optimal weight: 0.9980 chunk 43 optimal weight: 1.9990 chunk 67 optimal weight: 2.9990 chunk 113 optimal weight: 10.0000 chunk 79 optimal weight: 1.9990 chunk 13 optimal weight: 3.9990 chunk 31 optimal weight: 0.3980 chunk 73 optimal weight: 0.8980 chunk 78 optimal weight: 1.9990 chunk 17 optimal weight: 0.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 578 GLN B1250 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4158 r_free = 0.4158 target = 0.190161 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.138832 restraints weight = 11542.728| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.137016 restraints weight = 22966.101| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.138788 restraints weight = 18400.622| |-----------------------------------------------------------------------------| r_work (final): 0.3561 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7654 moved from start: 0.2142 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 9273 Z= 0.141 Angle : 0.589 13.229 12557 Z= 0.300 Chirality : 0.042 0.175 1457 Planarity : 0.005 0.062 1588 Dihedral : 5.522 40.752 1351 Min Nonbonded Distance : 2.500 Molprobity Statistics. All-atom Clashscore : 6.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.56 % Favored : 93.44 % Rotamer: Outliers : 2.71 % Allowed : 14.30 % Favored : 82.99 % 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: -2.36 (0.24), residues: 1174 helix: -1.61 (0.19), residues: 695 sheet: 0.29 (0.76), residues: 53 loop : -1.44 (0.29), residues: 426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 291 HIS 0.004 0.001 HIS B1228 PHE 0.018 0.002 PHE B1144 TYR 0.011 0.001 TYR B1122 ARG 0.008 0.001 ARG B 801 Details of bonding type rmsd hydrogen bonds : bond 0.03567 ( 347) hydrogen bonds : angle 4.51866 ( 993) covalent geometry : bond 0.00328 ( 9273) covalent geometry : angle 0.58928 (12557) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 116 time to evaluate : 0.986 Fit side-chains REVERT: B 162 ILE cc_start: 0.8755 (pt) cc_final: 0.8544 (pt) REVERT: B 546 GLN cc_start: 0.8016 (tp-100) cc_final: 0.7573 (tp-100) REVERT: B 788 GLU cc_start: 0.6739 (OUTLIER) cc_final: 0.6468 (mp0) REVERT: B 1109 PRO cc_start: 0.7680 (Cg_exo) cc_final: 0.7332 (Cg_endo) REVERT: B 1134 GLN cc_start: 0.7182 (tm-30) cc_final: 0.6834 (pp30) REVERT: B 1177 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.7910 (mm) outliers start: 26 outliers final: 14 residues processed: 132 average time/residue: 0.2248 time to fit residues: 40.9277 Evaluate side-chains 124 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 108 time to evaluate : 0.953 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 82 MET Chi-restraints excluded: chain B residue 182 VAL Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 311 MET Chi-restraints excluded: chain B residue 328 MET Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 687 TRP Chi-restraints excluded: chain B residue 727 VAL Chi-restraints excluded: chain B residue 788 GLU Chi-restraints excluded: chain B residue 832 LEU Chi-restraints excluded: chain B residue 867 MET Chi-restraints excluded: chain B residue 1104 ILE Chi-restraints excluded: chain B residue 1156 VAL Chi-restraints excluded: chain B residue 1177 LEU Chi-restraints excluded: chain B residue 1213 THR Chi-restraints excluded: chain B residue 1217 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 2 optimal weight: 0.0030 chunk 100 optimal weight: 9.9990 chunk 43 optimal weight: 0.0980 chunk 97 optimal weight: 1.9990 chunk 88 optimal weight: 0.9980 chunk 82 optimal weight: 2.9990 chunk 64 optimal weight: 0.7980 chunk 34 optimal weight: 20.0000 chunk 83 optimal weight: 0.8980 chunk 93 optimal weight: 10.0000 chunk 6 optimal weight: 1.9990 overall best weight: 0.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4187 r_free = 0.4187 target = 0.193176 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3670 r_free = 0.3670 target = 0.142704 restraints weight = 11506.083| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.139238 restraints weight = 23325.303| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.141398 restraints weight = 19432.640| |-----------------------------------------------------------------------------| r_work (final): 0.3542 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7579 moved from start: 0.2357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 9273 Z= 0.102 Angle : 0.554 12.233 12557 Z= 0.282 Chirality : 0.040 0.142 1457 Planarity : 0.004 0.059 1588 Dihedral : 5.224 41.353 1351 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 5.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.22 % Favored : 93.78 % Rotamer: Outliers : 2.30 % Allowed : 14.82 % Favored : 82.88 % 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: -2.11 (0.24), residues: 1174 helix: -1.38 (0.20), residues: 685 sheet: 0.58 (0.79), residues: 53 loop : -1.42 (0.29), residues: 436 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 291 HIS 0.006 0.001 HIS B1228 PHE 0.015 0.001 PHE B1144 TYR 0.010 0.001 TYR B1155 ARG 0.007 0.001 ARG B 814 Details of bonding type rmsd hydrogen bonds : bond 0.02878 ( 347) hydrogen bonds : angle 4.24633 ( 993) covalent geometry : bond 0.00227 ( 9273) covalent geometry : angle 0.55387 (12557) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 115 time to evaluate : 1.054 Fit side-chains revert: symmetry clash REVERT: B 83 MET cc_start: 0.7864 (tpp) cc_final: 0.7400 (tpp) REVERT: B 578 GLN cc_start: 0.7669 (tp-100) cc_final: 0.7235 (tp40) REVERT: B 770 GLU cc_start: 0.7572 (OUTLIER) cc_final: 0.7072 (mt-10) REVERT: B 788 GLU cc_start: 0.6576 (OUTLIER) cc_final: 0.6296 (mp0) REVERT: B 849 LEU cc_start: 0.7879 (OUTLIER) cc_final: 0.7197 (mm) REVERT: B 1134 GLN cc_start: 0.7299 (tm-30) cc_final: 0.6920 (pp30) REVERT: B 1177 LEU cc_start: 0.8399 (OUTLIER) cc_final: 0.7897 (mm) outliers start: 22 outliers final: 15 residues processed: 129 average time/residue: 0.2350 time to fit residues: 41.9320 Evaluate side-chains 127 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 108 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 82 MET Chi-restraints excluded: chain B residue 197 VAL Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 311 MET Chi-restraints excluded: chain B residue 328 MET Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 687 TRP Chi-restraints excluded: chain B residue 727 VAL Chi-restraints excluded: chain B residue 728 TYR Chi-restraints excluded: chain B residue 770 GLU Chi-restraints excluded: chain B residue 788 GLU Chi-restraints excluded: chain B residue 832 LEU Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 1104 ILE Chi-restraints excluded: chain B residue 1156 VAL Chi-restraints excluded: chain B residue 1177 LEU Chi-restraints excluded: chain B residue 1213 THR Chi-restraints excluded: chain B residue 1217 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 23 optimal weight: 0.6980 chunk 57 optimal weight: 0.9990 chunk 106 optimal weight: 0.7980 chunk 112 optimal weight: 10.0000 chunk 33 optimal weight: 0.0370 chunk 70 optimal weight: 0.6980 chunk 14 optimal weight: 1.9990 chunk 20 optimal weight: 0.4980 chunk 1 optimal weight: 2.9990 chunk 27 optimal weight: 0.6980 chunk 116 optimal weight: 30.0000 overall best weight: 0.5258 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 236 GLN ** B 432 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4188 r_free = 0.4188 target = 0.193054 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.140464 restraints weight = 11336.404| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.132730 restraints weight = 17215.111| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3553 r_free = 0.3553 target = 0.134945 restraints weight = 14780.277| |-----------------------------------------------------------------------------| r_work (final): 0.3430 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7645 moved from start: 0.2565 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 9273 Z= 0.100 Angle : 0.560 15.374 12557 Z= 0.279 Chirality : 0.040 0.142 1457 Planarity : 0.004 0.055 1588 Dihedral : 5.058 40.843 1351 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 5.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.13 % Favored : 93.87 % Rotamer: Outliers : 1.98 % Allowed : 15.97 % Favored : 82.05 % 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: -1.97 (0.24), residues: 1174 helix: -1.22 (0.20), residues: 699 sheet: 0.49 (0.77), residues: 55 loop : -1.44 (0.30), residues: 420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 291 HIS 0.005 0.001 HIS B1228 PHE 0.015 0.001 PHE B 149 TYR 0.008 0.001 TYR B1122 ARG 0.008 0.001 ARG B 994 Details of bonding type rmsd hydrogen bonds : bond 0.02785 ( 347) hydrogen bonds : angle 4.09583 ( 993) covalent geometry : bond 0.00224 ( 9273) covalent geometry : angle 0.55950 (12557) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 115 time to evaluate : 1.069 Fit side-chains revert: symmetry clash REVERT: B 578 GLN cc_start: 0.8004 (tp-100) cc_final: 0.7509 (tp40) REVERT: B 750 LEU cc_start: 0.7033 (pp) cc_final: 0.6652 (mt) REVERT: B 1048 ARG cc_start: 0.7409 (ttm110) cc_final: 0.7111 (ttm110) REVERT: B 1134 GLN cc_start: 0.7647 (tm-30) cc_final: 0.7216 (pp30) REVERT: B 1177 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.7874 (mm) outliers start: 19 outliers final: 13 residues processed: 127 average time/residue: 0.2366 time to fit residues: 41.4777 Evaluate side-chains 124 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 110 time to evaluate : 1.047 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 182 VAL Chi-restraints excluded: chain B residue 197 VAL Chi-restraints excluded: chain B residue 311 MET Chi-restraints excluded: chain B residue 328 MET Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 687 TRP Chi-restraints excluded: chain B residue 727 VAL Chi-restraints excluded: chain B residue 728 TYR Chi-restraints excluded: chain B residue 832 LEU Chi-restraints excluded: chain B residue 1104 ILE Chi-restraints excluded: chain B residue 1156 VAL Chi-restraints excluded: chain B residue 1177 LEU Chi-restraints excluded: chain B residue 1213 THR Chi-restraints excluded: chain B residue 1217 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 36 optimal weight: 8.9990 chunk 24 optimal weight: 2.9990 chunk 58 optimal weight: 0.0030 chunk 38 optimal weight: 9.9990 chunk 34 optimal weight: 0.8980 chunk 79 optimal weight: 0.9990 chunk 62 optimal weight: 0.9990 chunk 33 optimal weight: 10.0000 chunk 97 optimal weight: 0.3980 chunk 3 optimal weight: 1.9990 chunk 28 optimal weight: 1.9990 overall best weight: 0.6594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 432 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4183 r_free = 0.4183 target = 0.192568 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.141543 restraints weight = 11492.331| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3602 r_free = 0.3602 target = 0.137641 restraints weight = 22254.353| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.139729 restraints weight = 19291.033| |-----------------------------------------------------------------------------| r_work (final): 0.3547 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7614 moved from start: 0.2687 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 9273 Z= 0.108 Angle : 0.565 13.518 12557 Z= 0.281 Chirality : 0.040 0.131 1457 Planarity : 0.004 0.057 1588 Dihedral : 5.020 40.408 1351 Min Nonbonded Distance : 2.525 Molprobity Statistics. All-atom Clashscore : 5.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.13 % Favored : 93.87 % Rotamer: Outliers : 2.40 % Allowed : 16.49 % Favored : 81.11 % 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: -1.79 (0.24), residues: 1174 helix: -1.07 (0.20), residues: 700 sheet: 0.52 (0.77), residues: 55 loop : -1.38 (0.30), residues: 419 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP B 291 HIS 0.006 0.001 HIS B1228 PHE 0.013 0.001 PHE B 72 TYR 0.010 0.001 TYR B1155 ARG 0.008 0.000 ARG B 994 Details of bonding type rmsd hydrogen bonds : bond 0.02848 ( 347) hydrogen bonds : angle 4.01519 ( 993) covalent geometry : bond 0.00247 ( 9273) covalent geometry : angle 0.56530 (12557) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 113 time to evaluate : 1.076 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 578 GLN cc_start: 0.7515 (tp-100) cc_final: 0.7180 (tp40) REVERT: B 750 LEU cc_start: 0.7124 (pp) cc_final: 0.6583 (mt) REVERT: B 770 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7030 (mt-10) REVERT: B 788 GLU cc_start: 0.6561 (OUTLIER) cc_final: 0.6266 (mp0) REVERT: B 849 LEU cc_start: 0.7715 (OUTLIER) cc_final: 0.7090 (mm) REVERT: B 889 ILE cc_start: 0.8930 (tt) cc_final: 0.8619 (tt) REVERT: B 1048 ARG cc_start: 0.7271 (ttm110) cc_final: 0.7048 (ttm110) REVERT: B 1134 GLN cc_start: 0.7273 (tm-30) cc_final: 0.6897 (pp30) REVERT: B 1177 LEU cc_start: 0.8299 (OUTLIER) cc_final: 0.7790 (mm) outliers start: 23 outliers final: 15 residues processed: 128 average time/residue: 0.2444 time to fit residues: 42.6938 Evaluate side-chains 128 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 109 time to evaluate : 1.074 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 311 MET Chi-restraints excluded: chain B residue 328 MET Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 687 TRP Chi-restraints excluded: chain B residue 727 VAL Chi-restraints excluded: chain B residue 728 TYR Chi-restraints excluded: chain B residue 770 GLU Chi-restraints excluded: chain B residue 788 GLU Chi-restraints excluded: chain B residue 832 LEU Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 852 VAL Chi-restraints excluded: chain B residue 1104 ILE Chi-restraints excluded: chain B residue 1156 VAL Chi-restraints excluded: chain B residue 1177 LEU Chi-restraints excluded: chain B residue 1203 GLU Chi-restraints excluded: chain B residue 1213 THR Chi-restraints excluded: chain B residue 1217 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 4 optimal weight: 1.9990 chunk 84 optimal weight: 2.9990 chunk 65 optimal weight: 1.9990 chunk 27 optimal weight: 1.9990 chunk 101 optimal weight: 0.4980 chunk 62 optimal weight: 0.0980 chunk 72 optimal weight: 0.9980 chunk 25 optimal weight: 0.8980 chunk 81 optimal weight: 0.9980 chunk 53 optimal weight: 6.9990 chunk 52 optimal weight: 5.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 236 GLN ** B 432 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4169 r_free = 0.4169 target = 0.190795 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 86)----------------| | r_work = 0.3605 r_free = 0.3605 target = 0.141272 restraints weight = 11642.134| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.131027 restraints weight = 10611.949| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3487 r_free = 0.3487 target = 0.132318 restraints weight = 10323.078| |-----------------------------------------------------------------------------| r_work (final): 0.3343 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7849 moved from start: 0.2846 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 9273 Z= 0.110 Angle : 0.568 13.433 12557 Z= 0.281 Chirality : 0.041 0.131 1457 Planarity : 0.004 0.054 1588 Dihedral : 5.007 40.157 1351 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 6.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.79 % Favored : 94.21 % Rotamer: Outliers : 2.51 % Allowed : 16.81 % 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: -1.68 (0.25), residues: 1174 helix: -0.96 (0.20), residues: 695 sheet: 0.60 (0.77), residues: 55 loop : -1.37 (0.30), residues: 424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 291 HIS 0.005 0.001 HIS B1228 PHE 0.016 0.001 PHE B 149 TYR 0.009 0.001 TYR B1122 ARG 0.007 0.000 ARG B 994 Details of bonding type rmsd hydrogen bonds : bond 0.02900 ( 347) hydrogen bonds : angle 3.99852 ( 993) covalent geometry : bond 0.00253 ( 9273) covalent geometry : angle 0.56827 (12557) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 114 time to evaluate : 1.046 Fit side-chains revert: symmetry clash REVERT: B 578 GLN cc_start: 0.8492 (tp-100) cc_final: 0.7983 (tp40) REVERT: B 750 LEU cc_start: 0.7073 (pp) cc_final: 0.6590 (mt) REVERT: B 770 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7205 (mt-10) REVERT: B 788 GLU cc_start: 0.6440 (OUTLIER) cc_final: 0.6100 (mp0) REVERT: B 889 ILE cc_start: 0.8888 (tt) cc_final: 0.8588 (tt) REVERT: B 1134 GLN cc_start: 0.7993 (tm-30) cc_final: 0.7604 (pp30) REVERT: B 1177 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.7830 (mm) outliers start: 24 outliers final: 15 residues processed: 131 average time/residue: 0.2643 time to fit residues: 48.1917 Evaluate side-chains 125 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 107 time to evaluate : 1.240 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 197 VAL Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 311 MET Chi-restraints excluded: chain B residue 328 MET Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 507 LEU Chi-restraints excluded: chain B residue 727 VAL Chi-restraints excluded: chain B residue 728 TYR Chi-restraints excluded: chain B residue 770 GLU Chi-restraints excluded: chain B residue 788 GLU Chi-restraints excluded: chain B residue 832 LEU Chi-restraints excluded: chain B residue 852 VAL Chi-restraints excluded: chain B residue 1104 ILE Chi-restraints excluded: chain B residue 1156 VAL Chi-restraints excluded: chain B residue 1177 LEU Chi-restraints excluded: chain B residue 1213 THR Chi-restraints excluded: chain B residue 1217 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 73 optimal weight: 0.9980 chunk 60 optimal weight: 0.6980 chunk 38 optimal weight: 10.0000 chunk 57 optimal weight: 0.6980 chunk 26 optimal weight: 0.5980 chunk 54 optimal weight: 0.7980 chunk 2 optimal weight: 0.0670 chunk 110 optimal weight: 10.0000 chunk 31 optimal weight: 0.9980 chunk 3 optimal weight: 0.5980 chunk 22 optimal weight: 1.9990 overall best weight: 0.5318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 236 GLN ** B 432 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4192 r_free = 0.4192 target = 0.193605 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3661 r_free = 0.3661 target = 0.141416 restraints weight = 11490.377| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3606 r_free = 0.3606 target = 0.137964 restraints weight = 20792.240| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.139910 restraints weight = 17862.163| |-----------------------------------------------------------------------------| r_work (final): 0.3539 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7554 moved from start: 0.2953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 9273 Z= 0.101 Angle : 0.577 12.547 12557 Z= 0.285 Chirality : 0.040 0.131 1457 Planarity : 0.004 0.055 1588 Dihedral : 4.892 39.914 1351 Min Nonbonded Distance : 2.533 Molprobity Statistics. All-atom Clashscore : 5.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.96 % Favored : 94.04 % Rotamer: Outliers : 1.98 % Allowed : 17.54 % Favored : 80.48 % 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: -1.55 (0.25), residues: 1174 helix: -0.87 (0.20), residues: 697 sheet: 0.66 (0.77), residues: 55 loop : -1.28 (0.30), residues: 422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 291 HIS 0.007 0.001 HIS B1228 PHE 0.011 0.001 PHE B 72 TYR 0.012 0.001 TYR B1155 ARG 0.008 0.001 ARG B1048 Details of bonding type rmsd hydrogen bonds : bond 0.02707 ( 347) hydrogen bonds : angle 3.94367 ( 993) covalent geometry : bond 0.00232 ( 9273) covalent geometry : angle 0.57658 (12557) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 128 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 109 time to evaluate : 1.901 Fit side-chains revert: symmetry clash REVERT: B 578 GLN cc_start: 0.7676 (tp-100) cc_final: 0.7313 (tp40) REVERT: B 687 TRP cc_start: 0.6924 (OUTLIER) cc_final: 0.6429 (t60) REVERT: B 750 LEU cc_start: 0.6979 (pp) cc_final: 0.6514 (mt) REVERT: B 788 GLU cc_start: 0.6543 (OUTLIER) cc_final: 0.6251 (mp0) REVERT: B 889 ILE cc_start: 0.8943 (tt) cc_final: 0.8638 (tt) REVERT: B 1134 GLN cc_start: 0.7376 (tm-30) cc_final: 0.7079 (pp30) REVERT: B 1177 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.7737 (mm) outliers start: 19 outliers final: 16 residues processed: 122 average time/residue: 0.2968 time to fit residues: 50.6395 Evaluate side-chains 122 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 103 time to evaluate : 1.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 197 VAL Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 311 MET Chi-restraints excluded: chain B residue 328 MET Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 507 LEU Chi-restraints excluded: chain B residue 687 TRP Chi-restraints excluded: chain B residue 727 VAL Chi-restraints excluded: chain B residue 728 TYR Chi-restraints excluded: chain B residue 770 GLU Chi-restraints excluded: chain B residue 788 GLU Chi-restraints excluded: chain B residue 832 LEU Chi-restraints excluded: chain B residue 852 VAL Chi-restraints excluded: chain B residue 1104 ILE Chi-restraints excluded: chain B residue 1156 VAL Chi-restraints excluded: chain B residue 1177 LEU Chi-restraints excluded: chain B residue 1213 THR Chi-restraints excluded: chain B residue 1217 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 84 optimal weight: 2.9990 chunk 54 optimal weight: 5.9990 chunk 113 optimal weight: 6.9990 chunk 83 optimal weight: 0.7980 chunk 96 optimal weight: 0.9990 chunk 40 optimal weight: 6.9990 chunk 81 optimal weight: 1.9990 chunk 56 optimal weight: 10.0000 chunk 114 optimal weight: 10.0000 chunk 25 optimal weight: 0.9990 chunk 19 optimal weight: 7.9990 overall best weight: 1.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4151 r_free = 0.4151 target = 0.189173 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3560 r_free = 0.3560 target = 0.132660 restraints weight = 11850.971| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.124917 restraints weight = 14799.615| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3374 r_free = 0.3374 target = 0.119953 restraints weight = 9724.227| |-----------------------------------------------------------------------------| r_work (final): 0.3243 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7914 moved from start: 0.2977 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 9273 Z= 0.185 Angle : 0.637 12.902 12557 Z= 0.318 Chirality : 0.043 0.146 1457 Planarity : 0.005 0.068 1588 Dihedral : 5.311 40.392 1351 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 6.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.56 % Favored : 93.44 % Rotamer: Outliers : 2.30 % Allowed : 17.22 % Favored : 80.48 % 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: -1.72 (0.24), residues: 1174 helix: -1.07 (0.20), residues: 696 sheet: 0.44 (0.74), residues: 61 loop : -1.23 (0.30), residues: 417 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP B 291 HIS 0.007 0.001 HIS B1228 PHE 0.023 0.002 PHE B 72 TYR 0.012 0.001 TYR B 253 ARG 0.012 0.001 ARG B1225 Details of bonding type rmsd hydrogen bonds : bond 0.03659 ( 347) hydrogen bonds : angle 4.20477 ( 993) covalent geometry : bond 0.00439 ( 9273) covalent geometry : angle 0.63658 (12557) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2348 Ramachandran restraints generated. 1174 Oldfield, 0 Emsley, 1174 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 109 time to evaluate : 0.929 Fit side-chains revert: symmetry clash REVERT: B 435 LYS cc_start: 0.8556 (tptt) cc_final: 0.7866 (ttmt) REVERT: B 788 GLU cc_start: 0.6544 (OUTLIER) cc_final: 0.6216 (mp0) REVERT: B 889 ILE cc_start: 0.8896 (tt) cc_final: 0.8621 (tt) REVERT: B 970 MET cc_start: 0.9344 (mmt) cc_final: 0.8979 (mmt) REVERT: B 1134 GLN cc_start: 0.7877 (tm-30) cc_final: 0.7478 (pp30) REVERT: B 1177 LEU cc_start: 0.8400 (OUTLIER) cc_final: 0.7849 (mm) REVERT: B 1225 ARG cc_start: 0.6957 (mmm160) cc_final: 0.6722 (mmp80) outliers start: 22 outliers final: 19 residues processed: 123 average time/residue: 0.2213 time to fit residues: 37.7871 Evaluate side-chains 129 residues out of total 958 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 108 time to evaluate : 1.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 239 VAL Chi-restraints excluded: chain B residue 301 LEU Chi-restraints excluded: chain B residue 311 MET Chi-restraints excluded: chain B residue 328 MET Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 507 LEU Chi-restraints excluded: chain B residue 708 VAL Chi-restraints excluded: chain B residue 727 VAL Chi-restraints excluded: chain B residue 728 TYR Chi-restraints excluded: chain B residue 770 GLU Chi-restraints excluded: chain B residue 788 GLU Chi-restraints excluded: chain B residue 808 LEU Chi-restraints excluded: chain B residue 813 VAL Chi-restraints excluded: chain B residue 832 LEU Chi-restraints excluded: chain B residue 852 VAL Chi-restraints excluded: chain B residue 867 MET Chi-restraints excluded: chain B residue 1104 ILE Chi-restraints excluded: chain B residue 1156 VAL Chi-restraints excluded: chain B residue 1177 LEU Chi-restraints excluded: chain B residue 1213 THR Chi-restraints excluded: chain B residue 1217 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 117 random chunks: chunk 29 optimal weight: 2.9990 chunk 73 optimal weight: 0.9990 chunk 92 optimal weight: 0.0870 chunk 11 optimal weight: 4.9990 chunk 65 optimal weight: 1.9990 chunk 107 optimal weight: 0.7980 chunk 84 optimal weight: 1.9990 chunk 51 optimal weight: 20.0000 chunk 100 optimal weight: 5.9990 chunk 101 optimal weight: 1.9990 chunk 39 optimal weight: 0.3980 overall best weight: 0.8562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 432 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 486 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4172 r_free = 0.4172 target = 0.191357 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3659 r_free = 0.3659 target = 0.141441 restraints weight = 11645.543| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3628 r_free = 0.3628 target = 0.140247 restraints weight = 23507.949| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.141664 restraints weight = 17751.424| |-----------------------------------------------------------------------------| r_work (final): 0.3633 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7566 moved from start: 0.3014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 9273 Z= 0.123 Angle : 0.598 12.202 12557 Z= 0.299 Chirality : 0.041 0.139 1457 Planarity : 0.004 0.058 1588 Dihedral : 5.138 40.721 1351 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 6.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.96 % Favored : 94.04 % Rotamer: Outliers : 2.19 % Allowed : 17.95 % Favored : 79.85 % 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: -1.59 (0.25), residues: 1174 helix: -0.93 (0.20), residues: 690 sheet: 0.35 (0.73), residues: 62 loop : -1.22 (0.30), residues: 422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP B 291 HIS 0.006 0.001 HIS B1228 PHE 0.014 0.001 PHE B 72 TYR 0.012 0.001 TYR B1155 ARG 0.008 0.001 ARG B 814 Details of bonding type rmsd hydrogen bonds : bond 0.03088 ( 347) hydrogen bonds : angle 4.06649 ( 993) covalent geometry : bond 0.00288 ( 9273) covalent geometry : angle 0.59825 (12557) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3081.38 seconds wall clock time: 54 minutes 55.80 seconds (3295.80 seconds total)