Starting phenix.real_space_refine on Sun Aug 24 20:43:25 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8h15_34425/08_2025/8h15_34425.cif Found real_map, /net/cci-nas-00/data/ceres_data/8h15_34425/08_2025/8h15_34425.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.14182 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8h15_34425/08_2025/8h15_34425.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8h15_34425/08_2025/8h15_34425.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8h15_34425/08_2025/8h15_34425.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8h15_34425/08_2025/8h15_34425.map" } resolution = 3.14182 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.010 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 120 5.16 5 C 14563 2.51 5 N 3757 2.21 5 O 4373 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 126 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 22813 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 7565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 968, 7565 Classifications: {'peptide': 968} Link IDs: {'PTRANS': 43, 'TRANS': 924} Chain breaks: 12 Chain: "B" Number of atoms: 7480 Number of conformers: 1 Conformer: "" Number of residues, atoms: 958, 7480 Classifications: {'peptide': 958} Link IDs: {'PTRANS': 42, 'TRANS': 915} Chain breaks: 11 Chain: "C" Number of atoms: 7516 Number of conformers: 1 Conformer: "" Number of residues, atoms: 962, 7516 Classifications: {'peptide': 962} Link IDs: {'PTRANS': 43, 'TRANS': 918} Chain breaks: 12 Chain: "A" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "B" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "C" Number of atoms: 98 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 98 Unusual residues: {'NAG': 7} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 7 Time building chain proxies: 5.21, per 1000 atoms: 0.23 Number of scatterers: 22813 At special positions: 0 Unit cell: (126.9, 132.3, 155.25, 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 120 16.00 O 4373 8.00 N 3757 7.00 C 14563 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=39, symmetry=0 Simple disulfide: pdb=" SG CYS A 128 " - pdb=" SG CYS A 159 " distance=2.05 Simple disulfide: pdb=" SG CYS A 278 " - pdb=" SG CYS A 288 " distance=2.02 Simple disulfide: pdb=" SG CYS A 323 " - pdb=" SG CYS A 348 " distance=2.04 Simple disulfide: pdb=" SG CYS A 366 " - pdb=" SG CYS A 419 " distance=2.04 Simple disulfide: pdb=" SG CYS A 378 " - pdb=" SG CYS A 511 " distance=2.06 Simple disulfide: pdb=" SG CYS A 524 " - pdb=" SG CYS A 576 " distance=2.04 Simple disulfide: pdb=" SG CYS A 603 " - pdb=" SG CYS A 635 " distance=2.03 Simple disulfide: pdb=" SG CYS A 648 " - pdb=" SG CYS A 657 " distance=2.03 Simple disulfide: pdb=" SG CYS A 720 " - pdb=" SG CYS A 742 " distance=2.03 Simple disulfide: pdb=" SG CYS A 725 " - pdb=" SG CYS A 731 " distance=2.04 Simple disulfide: pdb=" SG CYS A 822 " - pdb=" SG CYS A 833 " distance=2.05 Simple disulfide: pdb=" SG CYS A1014 " - pdb=" SG CYS A1025 " distance=1.99 Simple disulfide: pdb=" SG CYS A1064 " - pdb=" SG CYS A1108 " distance=2.03 Simple disulfide: pdb=" SG CYS B 128 " - pdb=" SG CYS B 159 " distance=2.05 Simple disulfide: pdb=" SG CYS B 278 " - pdb=" SG CYS B 288 " distance=2.02 Simple disulfide: pdb=" SG CYS B 323 " - pdb=" SG CYS B 348 " distance=2.04 Simple disulfide: pdb=" SG CYS B 366 " - pdb=" SG CYS B 419 " distance=2.06 Simple disulfide: pdb=" SG CYS B 378 " - pdb=" SG CYS B 511 " distance=2.05 Simple disulfide: pdb=" SG CYS B 524 " - pdb=" SG CYS B 576 " distance=2.03 Simple disulfide: pdb=" SG CYS B 603 " - pdb=" SG CYS B 635 " distance=2.03 Simple disulfide: pdb=" SG CYS B 648 " - pdb=" SG CYS B 657 " distance=2.03 Simple disulfide: pdb=" SG CYS B 720 " - pdb=" SG CYS B 742 " distance=2.03 Simple disulfide: pdb=" SG CYS B 725 " - pdb=" SG CYS B 731 " distance=2.04 Simple disulfide: pdb=" SG CYS B 822 " - pdb=" SG CYS B 833 " distance=2.05 Simple disulfide: pdb=" SG CYS B1014 " - pdb=" SG CYS B1025 " distance=2.03 Simple disulfide: pdb=" SG CYS B1064 " - pdb=" SG CYS B1108 " distance=2.03 Simple disulfide: pdb=" SG CYS C 128 " - pdb=" SG CYS C 159 " distance=2.05 Simple disulfide: pdb=" SG CYS C 278 " - pdb=" SG CYS C 288 " distance=2.02 Simple disulfide: pdb=" SG CYS C 323 " - pdb=" SG CYS C 348 " distance=2.04 Simple disulfide: pdb=" SG CYS C 366 " - pdb=" SG CYS C 419 " distance=2.03 Simple disulfide: pdb=" SG CYS C 378 " - pdb=" SG CYS C 511 " distance=2.05 Simple disulfide: pdb=" SG CYS C 524 " - pdb=" SG CYS C 576 " distance=2.03 Simple disulfide: pdb=" SG CYS C 603 " - pdb=" SG CYS C 635 " distance=2.03 Simple disulfide: pdb=" SG CYS C 648 " - pdb=" SG CYS C 657 " distance=2.03 Simple disulfide: pdb=" SG CYS C 720 " - pdb=" SG CYS C 742 " distance=2.04 Simple disulfide: pdb=" SG CYS C 725 " - pdb=" SG CYS C 731 " distance=2.04 Simple disulfide: pdb=" SG CYS C 822 " - pdb=" SG CYS C 833 " distance=2.05 Simple disulfide: pdb=" SG CYS C1014 " - pdb=" SG CYS C1025 " distance=1.98 Simple disulfide: pdb=" SG CYS C1064 " - pdb=" SG CYS C1108 " distance=2.04 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 Links applied NAG-ASN " NAG A1301 " - " ASN A 227 " " NAG A1302 " - " ASN A 269 " " NAG A1303 " - " ASN A 699 " " NAG A1304 " - " ASN A 783 " " NAG A1305 " - " ASN A1080 " " NAG B1301 " - " ASN B1080 " " NAG B1302 " - " ASN B 158 " " NAG B1303 " - " ASN B 227 " " NAG B1304 " - " ASN B 318 " " NAG B1305 " - " ASN B 699 " " NAG B1306 " - " ASN B 783 " " NAG C1301 " - " ASN C1080 " " NAG C1302 " - " ASN C 227 " " NAG C1303 " - " ASN C 318 " " NAG C1304 " - " ASN C 699 " " NAG C1305 " - " ASN C 783 " " NAG C1306 " - " ASN C1116 " " NAG C1307 " - " ASN C 269 " Time building additional restraints: 1.16 Conformation dependent library (CDL) restraints added in 703.3 milliseconds Enol-peptide restraints added in 476.8 nanoseconds 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5420 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 47 sheets defined 25.2% alpha, 24.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.62 Creating SS restraints... Processing helix chain 'A' and resid 281 through 291 removed outlier: 3.539A pdb=" N GLU A 285 " --> pdb=" O ASN A 281 " (cutoff:3.500A) Processing helix chain 'A' and resid 325 through 330 removed outlier: 3.763A pdb=" N PHE A 329 " --> pdb=" O PHE A 325 " (cutoff:3.500A) Processing helix chain 'A' and resid 336 through 340 removed outlier: 4.182A pdb=" N TRP A 340 " --> pdb=" O VAL A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 370 through 374 Processing helix chain 'A' and resid 394 through 398 removed outlier: 4.016A pdb=" N ALA A 398 " --> pdb=" O ARG A 395 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 409 Processing helix chain 'A' and resid 603 through 612 Processing helix chain 'A' and resid 719 through 725 Processing helix chain 'A' and resid 729 through 735 Processing helix chain 'A' and resid 736 through 739 removed outlier: 3.618A pdb=" N GLY A 739 " --> pdb=" O LEU A 736 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 736 through 739' Processing helix chain 'A' and resid 741 through 765 Processing helix chain 'A' and resid 798 through 808 removed outlier: 3.637A pdb=" N VAL A 808 " --> pdb=" O LEU A 804 " (cutoff:3.500A) Processing helix chain 'A' and resid 848 through 867 Processing helix chain 'A' and resid 879 through 892 Processing helix chain 'A' and resid 895 through 900 Processing helix chain 'A' and resid 901 through 922 Processing helix chain 'A' and resid 927 through 947 removed outlier: 3.517A pdb=" N GLN A 931 " --> pdb=" O LEU A 927 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 950 No H-bonds generated for 'chain 'A' and resid 948 through 950' Processing helix chain 'A' and resid 958 through 966 Processing helix chain 'A' and resid 967 through 1015 removed outlier: 4.293A pdb=" N VAL A 973 " --> pdb=" O VAL A 969 " (cutoff:3.500A) Processing helix chain 'B' and resid 281 through 290 removed outlier: 3.656A pdb=" N GLU B 285 " --> pdb=" O ASN B 281 " (cutoff:3.500A) Processing helix chain 'B' and resid 325 through 330 Processing helix chain 'B' and resid 336 through 340 removed outlier: 4.118A pdb=" N TRP B 340 " --> pdb=" O VAL B 337 " (cutoff:3.500A) Processing helix chain 'B' and resid 370 through 376 removed outlier: 4.256A pdb=" N ASN B 375 " --> pdb=" O THR B 372 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASP B 376 " --> pdb=" O LYS B 373 " (cutoff:3.500A) Processing helix chain 'B' and resid 404 through 409 Processing helix chain 'B' and resid 603 through 612 Processing helix chain 'B' and resid 719 through 724 Processing helix chain 'B' and resid 729 through 736 removed outlier: 3.802A pdb=" N ASN B 733 " --> pdb=" O THR B 729 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 739 No H-bonds generated for 'chain 'B' and resid 737 through 739' Processing helix chain 'B' and resid 741 through 765 Processing helix chain 'B' and resid 798 through 808 removed outlier: 3.593A pdb=" N VAL B 808 " --> pdb=" O LEU B 804 " (cutoff:3.500A) Processing helix chain 'B' and resid 848 through 866 Processing helix chain 'B' and resid 879 through 891 Processing helix chain 'B' and resid 895 through 901 removed outlier: 3.736A pdb=" N ASN B 901 " --> pdb=" O VAL B 897 " (cutoff:3.500A) Processing helix chain 'B' and resid 901 through 922 Processing helix chain 'B' and resid 927 through 947 removed outlier: 3.510A pdb=" N GLN B 931 " --> pdb=" O LEU B 927 " (cutoff:3.500A) Processing helix chain 'B' and resid 958 through 966 Processing helix chain 'B' and resid 967 through 1015 removed outlier: 4.432A pdb=" N VAL B 973 " --> pdb=" O VAL B 969 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL B1015 " --> pdb=" O MET B1011 " (cutoff:3.500A) Processing helix chain 'C' and resid 281 through 291 removed outlier: 3.526A pdb=" N GLU C 285 " --> pdb=" O ASN C 281 " (cutoff:3.500A) Processing helix chain 'C' and resid 324 through 330 removed outlier: 3.976A pdb=" N VAL C 328 " --> pdb=" O PRO C 324 " (cutoff:3.500A) Processing helix chain 'C' and resid 336 through 340 removed outlier: 4.224A pdb=" N TRP C 340 " --> pdb=" O VAL C 337 " (cutoff:3.500A) Processing helix chain 'C' and resid 352 through 357 removed outlier: 4.264A pdb=" N TYR C 356 " --> pdb=" O TYR C 352 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASN C 357 " --> pdb=" O SER C 353 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 352 through 357' Processing helix chain 'C' and resid 370 through 374 Processing helix chain 'C' and resid 404 through 409 Processing helix chain 'C' and resid 602 through 612 removed outlier: 4.069A pdb=" N VAL C 606 " --> pdb=" O ASN C 602 " (cutoff:3.500A) Processing helix chain 'C' and resid 719 through 725 Processing helix chain 'C' and resid 729 through 736 Processing helix chain 'C' and resid 737 through 739 No H-bonds generated for 'chain 'C' and resid 737 through 739' Processing helix chain 'C' and resid 741 through 765 removed outlier: 3.768A pdb=" N ASP C 757 " --> pdb=" O ALA C 753 " (cutoff:3.500A) Processing helix chain 'C' and resid 798 through 808 removed outlier: 3.743A pdb=" N VAL C 808 " --> pdb=" O LEU C 804 " (cutoff:3.500A) Processing helix chain 'C' and resid 848 through 867 Processing helix chain 'C' and resid 879 through 891 Processing helix chain 'C' and resid 895 through 901 removed outlier: 3.641A pdb=" N ASN C 901 " --> pdb=" O VAL C 897 " (cutoff:3.500A) Processing helix chain 'C' and resid 901 through 922 Processing helix chain 'C' and resid 927 through 947 removed outlier: 3.925A pdb=" N GLN C 931 " --> pdb=" O LEU C 927 " (cutoff:3.500A) Processing helix chain 'C' and resid 958 through 966 removed outlier: 3.521A pdb=" N ILE C 962 " --> pdb=" O VAL C 958 " (cutoff:3.500A) Processing helix chain 'C' and resid 967 through 1015 removed outlier: 4.146A pdb=" N VAL C 973 " --> pdb=" O VAL C 969 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL C1015 " --> pdb=" O MET C1011 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 32 through 34 removed outlier: 3.552A pdb=" N HIS A 33 " --> pdb=" O VAL A 66 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE A 187 " --> pdb=" O ILE A 87 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N LEU A 194 " --> pdb=" O LYS A 221 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N LYS A 221 " --> pdb=" O LEU A 194 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N VAL A 196 " --> pdb=" O ILE A 219 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N TYR A 200 " --> pdb=" O THR A 215 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR A 215 " --> pdb=" O TYR A 200 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N VAL A 40 " --> pdb=" O LEU A 216 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 46 through 47 removed outlier: 6.785A pdb=" N GLY C 552 " --> pdb=" O ASP C 560 " (cutoff:3.500A) removed outlier: 5.586A pdb=" N ASP C 560 " --> pdb=" O ILE C 573 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 51 through 59 removed outlier: 7.380A pdb=" N THR A 261 " --> pdb=" O ASP A 277 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N ASP A 277 " --> pdb=" O THR A 261 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N MET A 263 " --> pdb=" O ALA A 275 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N ALA A 275 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LYS A 265 " --> pdb=" O THR A 273 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 81 through 82 removed outlier: 7.193A pdb=" N ASN A 230 " --> pdb=" O PHE A 103 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N PHE A 103 " --> pdb=" O ASN A 230 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N ARG A 232 " --> pdb=" O TRP A 101 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N TRP A 101 " --> pdb=" O ARG A 232 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE A 234 " --> pdb=" O ARG A 99 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL A 123 " --> pdb=" O SER A 165 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER A 165 " --> pdb=" O VAL A 123 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N PHE A 161 " --> pdb=" O ALA A 127 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 298 through 306 removed outlier: 6.995A pdb=" N VAL A 581 " --> pdb=" O THR A 302 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N ASN A 304 " --> pdb=" O GLY A 579 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N GLY A 579 " --> pdb=" O ASN A 304 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N GLY A 580 " --> pdb=" O GLN A 599 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 312 through 315 removed outlier: 3.552A pdb=" N PHE A 527 " --> pdb=" O GLY A 534 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLY A 534 " --> pdb=" O PHE A 527 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ASP A 560 " --> pdb=" O ILE A 573 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N GLY A 552 " --> pdb=" O ASP A 560 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 341 through 345 removed outlier: 3.530A pdb=" N GLU A 341 " --> pdb=" O SER A 386 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 378 through 379 removed outlier: 3.707A pdb=" N PHE A 379 " --> pdb=" O VAL A 510 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 439 through 441 Processing sheet with id=AB1, first strand: chain 'A' and resid 640 through 641 Processing sheet with id=AB2, first strand: chain 'A' and resid 683 through 685 removed outlier: 3.558A pdb=" N SER A 685 " --> pdb=" O MET B 770 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 693 through 695 removed outlier: 3.995A pdb=" N THR A1058 " --> pdb=" O PHE A1079 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ALA A1060 " --> pdb=" O PHE A1077 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N PHE A1077 " --> pdb=" O ALA A1060 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 699 through 710 removed outlier: 3.723A pdb=" N ALA A1038 " --> pdb=" O GLY A1041 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N TYR A1049 " --> pdb=" O HIS A1030 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N HIS A1030 " --> pdb=" O TYR A1049 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 715 through 718 removed outlier: 4.532A pdb=" N LYS A 715 " --> pdb=" O LEU A 843 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 769 through 770 removed outlier: 3.564A pdb=" N MET A 770 " --> pdb=" O ALA C 683 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'A' and resid 778 through 779 removed outlier: 3.591A pdb=" N PHE A 782 " --> pdb=" O PHE A 779 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 1102 through 1104 Processing sheet with id=AB9, first strand: chain 'B' and resid 32 through 35 removed outlier: 3.940A pdb=" N SER B 64 " --> pdb=" O SER B 35 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N LEU B 194 " --> pdb=" O LYS B 221 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LYS B 221 " --> pdb=" O LEU B 194 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N VAL B 196 " --> pdb=" O ILE B 219 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR B 200 " --> pdb=" O THR B 215 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N THR B 215 " --> pdb=" O TYR B 200 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N VAL B 40 " --> pdb=" O LEU B 216 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 52 through 59 removed outlier: 3.835A pdb=" N ASP B 274 " --> pdb=" O LYS B 265 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 81 through 82 removed outlier: 4.105A pdb=" N GLY B 100 " --> pdb=" O ILE B 234 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N CYS B 128 " --> pdb=" O SER B 113 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ASN B 122 " --> pdb=" O ASN B 119 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL B 123 " --> pdb=" O SER B 165 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N PHE B 161 " --> pdb=" O ALA B 127 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 297 through 306 removed outlier: 7.042A pdb=" N VAL B 581 " --> pdb=" O THR B 302 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N ASN B 304 " --> pdb=" O GLY B 579 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N GLY B 579 " --> pdb=" O ASN B 304 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N GLY B 580 " --> pdb=" O GLN B 599 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 313 through 315 Processing sheet with id=AC5, first strand: chain 'B' and resid 341 through 345 removed outlier: 3.602A pdb=" N GLU B 341 " --> pdb=" O SER B 386 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL B 420 " --> pdb=" O LYS B 365 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LYS B 365 " --> pdb=" O VAL B 420 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 378 through 379 Processing sheet with id=AC7, first strand: chain 'B' and resid 537 through 540 Processing sheet with id=AC8, first strand: chain 'B' and resid 640 through 641 removed outlier: 3.555A pdb=" N SER B 659 " --> pdb=" O VAL B 675 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N ALA B 658 " --> pdb=" O PRO B 651 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 683 through 685 removed outlier: 7.116A pdb=" N ALA B 683 " --> pdb=" O MET C 770 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'B' and resid 693 through 695 removed outlier: 4.405A pdb=" N THR B1058 " --> pdb=" O PHE B1079 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA B1060 " --> pdb=" O PHE B1077 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N PHE B1077 " --> pdb=" O ALA B1060 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 700 through 710 removed outlier: 3.548A pdb=" N SER B 703 " --> pdb=" O THR B1048 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N MET B1032 " --> pdb=" O VAL B1047 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N TYR B1049 " --> pdb=" O HIS B1030 " (cutoff:3.500A) removed outlier: 5.989A pdb=" N HIS B1030 " --> pdb=" O TYR B1049 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 715 through 718 removed outlier: 4.548A pdb=" N LYS B 715 " --> pdb=" O LEU B 843 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 778 through 779 removed outlier: 3.592A pdb=" N PHE B 782 " --> pdb=" O PHE B 779 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 1102 through 1104 Processing sheet with id=AD6, first strand: chain 'C' and resid 33 through 34 Processing sheet with id=AD7, first strand: chain 'C' and resid 40 through 41 removed outlier: 7.157A pdb=" N VAL C 40 " --> pdb=" O LEU C 216 " (cutoff:3.500A) removed outlier: 7.023A pdb=" N THR C 215 " --> pdb=" O TYR C 200 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N TYR C 200 " --> pdb=" O THR C 215 " (cutoff:3.500A) removed outlier: 7.189A pdb=" N VAL C 196 " --> pdb=" O ILE C 219 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N LYS C 221 " --> pdb=" O LEU C 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N LEU C 194 " --> pdb=" O LYS C 221 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N PHE C 187 " --> pdb=" O ILE C 87 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N TYR C 88 " --> pdb=" O GLY C 255 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 52 through 59 removed outlier: 3.941A pdb=" N ASP C 274 " --> pdb=" O LYS C 265 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 81 through 82 removed outlier: 6.962A pdb=" N ASN C 230 " --> pdb=" O PHE C 103 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N PHE C 103 " --> pdb=" O ASN C 230 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N ARG C 232 " --> pdb=" O TRP C 101 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N TRP C 101 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE C 234 " --> pdb=" O ARG C 99 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N ARG C 99 " --> pdb=" O ASN C 118 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ASN C 118 " --> pdb=" O ARG C 99 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N TRP C 101 " --> pdb=" O ILE C 116 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 297 through 306 removed outlier: 6.962A pdb=" N VAL C 581 " --> pdb=" O THR C 302 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ASN C 304 " --> pdb=" O GLY C 579 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N GLY C 579 " --> pdb=" O ASN C 304 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N GLY C 580 " --> pdb=" O GLN C 599 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLY C 634 " --> pdb=" O THR C 631 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 313 through 315 Processing sheet with id=AE3, first strand: chain 'C' and resid 341 through 345 removed outlier: 3.691A pdb=" N GLU C 341 " --> pdb=" O SER C 386 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA C 422 " --> pdb=" O THR C 363 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 378 through 379 Processing sheet with id=AE5, first strand: chain 'C' and resid 439 through 441 Processing sheet with id=AE6, first strand: chain 'C' and resid 640 through 641 removed outlier: 3.560A pdb=" N SER C 659 " --> pdb=" O VAL C 675 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 693 through 695 removed outlier: 4.302A pdb=" N THR C1058 " --> pdb=" O PHE C1079 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA C1060 " --> pdb=" O PHE C1077 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N PHE C1077 " --> pdb=" O ALA C1060 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 700 through 710 removed outlier: 3.743A pdb=" N GLY C1041 " --> pdb=" O ALA C1038 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA C1038 " --> pdb=" O GLY C1041 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N TYR C1049 " --> pdb=" O HIS C1030 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N HIS C1030 " --> pdb=" O TYR C1049 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 715 through 718 removed outlier: 4.571A pdb=" N LYS C 715 " --> pdb=" O LEU C 843 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER C 717 " --> pdb=" O THR C 841 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 778 through 779 Processing sheet with id=AF2, first strand: chain 'C' and resid 1102 through 1107 removed outlier: 5.334A pdb=" N ALA C1069 " --> pdb=" O SER C1105 " (cutoff:3.500A) 937 hydrogen bonds defined for protein. 2589 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: 4.73 Time building geometry restraints manager: 1.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 7289 1.34 - 1.48: 6561 1.48 - 1.62: 9286 1.62 - 1.76: 16 1.76 - 1.90: 146 Bond restraints: 23298 Sorted by residual: bond pdb=" C LYS B 411 " pdb=" N LEU B 412 " ideal model delta sigma weight residual 1.331 1.399 -0.068 2.07e-02 2.33e+03 1.08e+01 bond pdb=" CB CYS B 720 " pdb=" SG CYS B 720 " ideal model delta sigma weight residual 1.808 1.703 0.105 3.30e-02 9.18e+02 1.01e+01 bond pdb=" CB CYS A 720 " pdb=" SG CYS A 720 " ideal model delta sigma weight residual 1.808 1.708 0.100 3.30e-02 9.18e+02 9.12e+00 bond pdb=" CG LEU B 898 " pdb=" CD1 LEU B 898 " ideal model delta sigma weight residual 1.521 1.428 0.093 3.30e-02 9.18e+02 8.01e+00 bond pdb=" CB CYS B 511 " pdb=" SG CYS B 511 " ideal model delta sigma weight residual 1.808 1.898 -0.090 3.30e-02 9.18e+02 7.46e+00 ... (remaining 23293 not shown) Histogram of bond angle deviations from ideal: 0.00 - 4.09: 31392 4.09 - 8.18: 213 8.18 - 12.27: 27 12.27 - 16.36: 6 16.36 - 20.45: 1 Bond angle restraints: 31639 Sorted by residual: angle pdb=" CA CYS A 378 " pdb=" CB CYS A 378 " pdb=" SG CYS A 378 " ideal model delta sigma weight residual 114.40 134.85 -20.45 2.30e+00 1.89e-01 7.90e+01 angle pdb=" CA CYS B 378 " pdb=" CB CYS B 378 " pdb=" SG CYS B 378 " ideal model delta sigma weight residual 114.40 130.32 -15.92 2.30e+00 1.89e-01 4.79e+01 angle pdb=" N GLY C1081 " pdb=" CA GLY C1081 " pdb=" C GLY C1081 " ideal model delta sigma weight residual 113.58 106.65 6.93 1.07e+00 8.73e-01 4.19e+01 angle pdb=" CA CYS A 511 " pdb=" CB CYS A 511 " pdb=" SG CYS A 511 " ideal model delta sigma weight residual 114.40 129.07 -14.67 2.30e+00 1.89e-01 4.07e+01 angle pdb=" CA CYS B 419 " pdb=" CB CYS B 419 " pdb=" SG CYS B 419 " ideal model delta sigma weight residual 114.40 128.94 -14.54 2.30e+00 1.89e-01 3.99e+01 ... (remaining 31634 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.00: 12744 18.00 - 36.00: 1132 36.00 - 53.99: 192 53.99 - 71.99: 39 71.99 - 89.99: 20 Dihedral angle restraints: 14127 sinusoidal: 5726 harmonic: 8401 Sorted by residual: dihedral pdb=" CB CYS A 378 " pdb=" SG CYS A 378 " pdb=" SG CYS A 511 " pdb=" CB CYS A 511 " ideal model delta sinusoidal sigma weight residual 93.00 11.42 81.58 1 1.00e+01 1.00e-02 8.19e+01 dihedral pdb=" CB CYS A 524 " pdb=" SG CYS A 524 " pdb=" SG CYS A 576 " pdb=" CB CYS A 576 " ideal model delta sinusoidal sigma weight residual -86.00 -16.98 -69.02 1 1.00e+01 1.00e-02 6.16e+01 dihedral pdb=" CA CYS B 603 " pdb=" C CYS B 603 " pdb=" N THR B 604 " pdb=" CA THR B 604 " ideal model delta harmonic sigma weight residual 180.00 143.74 36.26 0 5.00e+00 4.00e-02 5.26e+01 ... (remaining 14124 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.160: 3596 0.160 - 0.321: 57 0.321 - 0.481: 5 0.481 - 0.641: 0 0.641 - 0.801: 1 Chirality restraints: 3659 Sorted by residual: chirality pdb=" C1 NAG A1301 " pdb=" ND2 ASN A 227 " pdb=" C2 NAG A1301 " pdb=" O5 NAG A1301 " both_signs ideal model delta sigma weight residual False -2.40 -1.60 -0.80 2.00e-01 2.50e+01 1.61e+01 chirality pdb=" CB VAL C 606 " pdb=" CA VAL C 606 " pdb=" CG1 VAL C 606 " pdb=" CG2 VAL C 606 " both_signs ideal model delta sigma weight residual False -2.63 -2.21 -0.42 2.00e-01 2.50e+01 4.40e+00 chirality pdb=" CG LEU C 898 " pdb=" CB LEU C 898 " pdb=" CD1 LEU C 898 " pdb=" CD2 LEU C 898 " both_signs ideal model delta sigma weight residual False -2.59 -2.20 -0.39 2.00e-01 2.50e+01 3.88e+00 ... (remaining 3656 not shown) Planarity restraints: 4066 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN C 227 " 0.003 2.00e-02 2.50e+03 3.42e-02 1.46e+01 pdb=" CG ASN C 227 " -0.038 2.00e-02 2.50e+03 pdb=" OD1 ASN C 227 " 0.040 2.00e-02 2.50e+03 pdb=" ND2 ASN C 227 " -0.040 2.00e-02 2.50e+03 pdb=" C1 NAG C1302 " 0.035 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C CYS A 323 " 0.063 5.00e-02 4.00e+02 9.24e-02 1.37e+01 pdb=" N PRO A 324 " -0.160 5.00e-02 4.00e+02 pdb=" CA PRO A 324 " 0.046 5.00e-02 4.00e+02 pdb=" CD PRO A 324 " 0.051 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 158 " 0.029 2.00e-02 2.50e+03 2.90e-02 1.05e+01 pdb=" CG ASN B 158 " -0.019 2.00e-02 2.50e+03 pdb=" OD1 ASN B 158 " -0.003 2.00e-02 2.50e+03 pdb=" ND2 ASN B 158 " -0.042 2.00e-02 2.50e+03 pdb=" C1 NAG B1302 " 0.035 2.00e-02 2.50e+03 ... (remaining 4063 not shown) Histogram of nonbonded interaction distances: 2.18 - 2.73: 1526 2.73 - 3.27: 19718 3.27 - 3.81: 33566 3.81 - 4.36: 41903 4.36 - 4.90: 76858 Nonbonded interactions: 173571 Sorted by model distance: nonbonded pdb=" O SER A 380 " pdb=" OG1 THR A 509 " model vdw 2.182 3.040 nonbonded pdb=" O SER B 380 " pdb=" OG1 THR B 509 " model vdw 2.191 3.040 nonbonded pdb=" O SER A 35 " pdb=" OG SER A 35 " model vdw 2.252 3.040 nonbonded pdb=" OG1 THR A1098 " pdb=" OD1 ASP A1100 " model vdw 2.254 3.040 nonbonded pdb=" OG1 THR A 698 " pdb=" O GLN A1053 " model vdw 2.254 3.040 ... (remaining 173566 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 31 through 131 or resid 155 through 235 or resid 250 throu \ gh 425 or resid 439 through 455 or resid 492 through 810 or resid 818 through 82 \ 3 or resid 832 through 1305)) selection = (chain 'B' and (resid 31 through 131 or resid 155 through 166 or resid 181 throu \ gh 810 or resid 818 through 1305)) selection = (chain 'C' and (resid 31 through 235 or resid 250 through 425 or resid 439 throu \ gh 455 or resid 492 through 1305)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.960 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: 0.250 Check model and map are aligned: 0.060 Set scattering table: 0.060 Process input model: 18.790 Find NCS groups from input model: 0.400 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:0.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 21.500 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8006 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 : 0.011 0.123 23355 Z= 0.446 Angle : 1.081 20.448 31771 Z= 0.566 Chirality : 0.068 0.801 3659 Planarity : 0.007 0.092 4048 Dihedral : 14.032 89.990 8590 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 2.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.48 % Favored : 94.52 % Rotamer: Outliers : 0.00 % Allowed : 0.60 % Favored : 99.40 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.79 (0.14), residues: 2812 helix: -0.33 (0.19), residues: 658 sheet: -0.08 (0.20), residues: 661 loop : -2.19 (0.13), residues: 1493 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG B 544 TYR 0.036 0.003 TYR B 200 PHE 0.038 0.004 PHE C 527 TRP 0.015 0.003 TRP C 868 HIS 0.010 0.002 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.01132 (23298) covalent geometry : angle 1.03336 (31639) SS BOND : bond 0.01575 ( 39) SS BOND : angle 4.05180 ( 78) hydrogen bonds : bond 0.22670 ( 937) hydrogen bonds : angle 7.83859 ( 2589) link_NAG-ASN : bond 0.00617 ( 18) link_NAG-ASN : angle 6.13863 ( 54) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 254 time to evaluate : 0.565 Fit side-chains REVERT: A 183 ARG cc_start: 0.7370 (ptp-110) cc_final: 0.7168 (mtp180) REVERT: A 1032 MET cc_start: 0.8811 (ptm) cc_final: 0.8510 (ptm) REVERT: B 99 ARG cc_start: 0.6339 (ptt180) cc_final: 0.6139 (mtp85) outliers start: 0 outliers final: 0 residues processed: 254 average time/residue: 0.1374 time to fit residues: 55.1840 Evaluate side-chains 222 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 222 time to evaluate : 1.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 197 optimal weight: 1.9990 chunk 215 optimal weight: 4.9990 chunk 20 optimal weight: 0.8980 chunk 132 optimal weight: 0.7980 chunk 261 optimal weight: 0.6980 chunk 248 optimal weight: 1.9990 chunk 207 optimal weight: 0.9990 chunk 155 optimal weight: 0.9980 chunk 244 optimal weight: 0.8980 chunk 183 optimal weight: 0.7980 chunk 111 optimal weight: 0.9980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 599 GLN B 108 ASN B 835 GLN C1107 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3578 r_free = 0.3578 target = 0.149750 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.122343 restraints weight = 24909.552| |-----------------------------------------------------------------------------| r_work (start): 0.3201 rms_B_bonded: 3.03 r_work: 0.2926 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work (final): 0.2926 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8139 moved from start: 0.1090 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 23355 Z= 0.140 Angle : 0.620 12.816 31771 Z= 0.320 Chirality : 0.046 0.364 3659 Planarity : 0.005 0.056 4048 Dihedral : 6.190 59.656 3458 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 2.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 0.60 % Allowed : 6.07 % Favored : 93.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.84 (0.15), residues: 2812 helix: 1.08 (0.20), residues: 668 sheet: 0.44 (0.20), residues: 676 loop : -1.92 (0.14), residues: 1468 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 544 TYR 0.016 0.001 TYR A 200 PHE 0.015 0.001 PHE B 387 TRP 0.009 0.001 TRP B 101 HIS 0.004 0.001 HIS B1030 Details of bonding type rmsd covalent geometry : bond 0.00306 (23298) covalent geometry : angle 0.58523 (31639) SS BOND : bond 0.00637 ( 39) SS BOND : angle 2.40011 ( 78) hydrogen bonds : bond 0.06938 ( 937) hydrogen bonds : angle 5.44967 ( 2589) link_NAG-ASN : bond 0.00529 ( 18) link_NAG-ASN : angle 4.16892 ( 54) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 233 time to evaluate : 0.595 Fit side-chains REVERT: A 130 PHE cc_start: 0.8616 (m-80) cc_final: 0.8322 (m-80) REVERT: A 183 ARG cc_start: 0.7619 (ptp-110) cc_final: 0.7418 (ptp-170) REVERT: A 352 TYR cc_start: 0.8495 (m-80) cc_final: 0.7372 (m-80) REVERT: A 1032 MET cc_start: 0.9138 (ptm) cc_final: 0.8901 (ptm) REVERT: A 1074 GLU cc_start: 0.7968 (pt0) cc_final: 0.7603 (pt0) REVERT: B 99 ARG cc_start: 0.6410 (ptt180) cc_final: 0.5293 (ptp-110) REVERT: B 405 ILE cc_start: 0.7472 (mt) cc_final: 0.7246 (mt) REVERT: B 882 MET cc_start: 0.8901 (mtt) cc_final: 0.8652 (mtm) REVERT: C 160 THR cc_start: 0.7781 (p) cc_final: 0.6968 (t) REVERT: C 550 GLN cc_start: 0.7795 (tp40) cc_final: 0.7428 (tp40) outliers start: 15 outliers final: 8 residues processed: 243 average time/residue: 0.1338 time to fit residues: 51.9337 Evaluate side-chains 221 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 213 time to evaluate : 0.622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 353 SER Chi-restraints excluded: chain A residue 848 THR Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 679 MET Chi-restraints excluded: chain C residue 691 ASN Chi-restraints excluded: chain C residue 1082 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 116 optimal weight: 2.9990 chunk 42 optimal weight: 3.9990 chunk 276 optimal weight: 2.9990 chunk 76 optimal weight: 2.9990 chunk 81 optimal weight: 1.9990 chunk 239 optimal weight: 0.1980 chunk 113 optimal weight: 0.0010 chunk 25 optimal weight: 1.9990 chunk 213 optimal weight: 0.3980 chunk 61 optimal weight: 0.7980 chunk 5 optimal weight: 5.9990 overall best weight: 0.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 70 HIS A 786 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.151292 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3397 r_free = 0.3397 target = 0.133889 restraints weight = 24844.710| |-----------------------------------------------------------------------------| r_work (start): 0.3508 rms_B_bonded: 0.92 r_work: 0.3331 rms_B_bonded: 1.86 restraints_weight: 0.5000 r_work: 0.3260 rms_B_bonded: 2.87 restraints_weight: 0.2500 r_work (final): 0.3260 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8067 moved from start: 0.1504 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 23355 Z= 0.116 Angle : 0.553 11.062 31771 Z= 0.284 Chirality : 0.045 0.274 3659 Planarity : 0.004 0.045 4048 Dihedral : 5.426 59.759 3458 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 2.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 1.36 % Allowed : 7.98 % Favored : 90.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.41 (0.15), residues: 2812 helix: 1.85 (0.21), residues: 655 sheet: 0.53 (0.20), residues: 687 loop : -1.76 (0.14), residues: 1470 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 544 TYR 0.017 0.001 TYR C1049 PHE 0.014 0.001 PHE A 83 TRP 0.009 0.001 TRP C 868 HIS 0.004 0.001 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.00260 (23298) covalent geometry : angle 0.52148 (31639) SS BOND : bond 0.00671 ( 39) SS BOND : angle 2.23132 ( 78) hydrogen bonds : bond 0.05848 ( 937) hydrogen bonds : angle 4.88736 ( 2589) link_NAG-ASN : bond 0.00492 ( 18) link_NAG-ASN : angle 3.65326 ( 54) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 263 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 229 time to evaluate : 0.830 Fit side-chains REVERT: A 352 TYR cc_start: 0.8429 (m-80) cc_final: 0.7477 (m-80) REVERT: A 1032 MET cc_start: 0.8877 (ptm) cc_final: 0.8617 (ptm) REVERT: A 1074 GLU cc_start: 0.7752 (pt0) cc_final: 0.7440 (pt0) REVERT: B 99 ARG cc_start: 0.6681 (ptt180) cc_final: 0.6014 (ptp-110) REVERT: B 405 ILE cc_start: 0.7451 (mt) cc_final: 0.7160 (mt) REVERT: B 796 LYS cc_start: 0.7887 (ttmt) cc_final: 0.7596 (mmtm) REVERT: B 882 MET cc_start: 0.8946 (mtt) cc_final: 0.8738 (mtm) REVERT: C 110 LYS cc_start: 0.8127 (ptpp) cc_final: 0.7774 (tptt) REVERT: C 160 THR cc_start: 0.7131 (p) cc_final: 0.6615 (t) REVERT: C 183 ARG cc_start: 0.7456 (mtt180) cc_final: 0.7167 (mtt-85) outliers start: 34 outliers final: 21 residues processed: 252 average time/residue: 0.1306 time to fit residues: 53.0263 Evaluate side-chains 231 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 210 time to evaluate : 0.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 LEU Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 353 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 389 VAL Chi-restraints excluded: chain A residue 511 CYS Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 THR Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 378 CYS Chi-restraints excluded: chain B residue 420 VAL Chi-restraints excluded: chain B residue 537 VAL Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 349 VAL Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 539 THR Chi-restraints excluded: chain C residue 848 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 13 optimal weight: 0.5980 chunk 174 optimal weight: 0.9990 chunk 5 optimal weight: 4.9990 chunk 99 optimal weight: 2.9990 chunk 272 optimal weight: 1.9990 chunk 168 optimal weight: 3.9990 chunk 229 optimal weight: 2.9990 chunk 90 optimal weight: 3.9990 chunk 57 optimal weight: 2.9990 chunk 71 optimal weight: 6.9990 chunk 176 optimal weight: 3.9990 overall best weight: 1.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 661 HIS B 108 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3549 r_free = 0.3549 target = 0.147296 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 83)----------------| | r_work = 0.3208 r_free = 0.3208 target = 0.118961 restraints weight = 24950.265| |-----------------------------------------------------------------------------| r_work (start): 0.3175 rms_B_bonded: 3.23 r_work: 0.2866 rms_B_bonded: 3.50 restraints_weight: 0.5000 r_work (final): 0.2866 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8234 moved from start: 0.1263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.091 23355 Z= 0.206 Angle : 0.658 14.008 31771 Z= 0.336 Chirality : 0.048 0.270 3659 Planarity : 0.005 0.046 4048 Dihedral : 5.754 58.827 3458 Min Nonbonded Distance : 2.536 Molprobity Statistics. All-atom Clashscore : 3.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.30 % Favored : 95.70 % Rotamer: Outliers : 1.64 % Allowed : 9.42 % Favored : 88.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.56 (0.15), residues: 2812 helix: 1.56 (0.20), residues: 647 sheet: 0.67 (0.21), residues: 668 loop : -1.86 (0.14), residues: 1497 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG B 544 TYR 0.019 0.002 TYR C1049 PHE 0.025 0.002 PHE A 83 TRP 0.009 0.002 TRP B 868 HIS 0.005 0.001 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.00514 (23298) covalent geometry : angle 0.62485 (31639) SS BOND : bond 0.00896 ( 39) SS BOND : angle 2.75519 ( 78) hydrogen bonds : bond 0.07745 ( 937) hydrogen bonds : angle 5.08060 ( 2589) link_NAG-ASN : bond 0.00464 ( 18) link_NAG-ASN : angle 3.86625 ( 54) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 267 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 226 time to evaluate : 0.613 Fit side-chains REVERT: A 352 TYR cc_start: 0.8520 (m-80) cc_final: 0.7558 (m-80) REVERT: A 868 TRP cc_start: 0.7385 (p90) cc_final: 0.7179 (p90) REVERT: A 1032 MET cc_start: 0.9169 (ptm) cc_final: 0.8902 (ptm) REVERT: A 1074 GLU cc_start: 0.8010 (pt0) cc_final: 0.7642 (pt0) REVERT: B 99 ARG cc_start: 0.6587 (ptt180) cc_final: 0.5505 (ptp-110) REVERT: B 396 GLN cc_start: 0.8383 (tt0) cc_final: 0.8098 (tt0) REVERT: B 959 LEU cc_start: 0.8640 (OUTLIER) cc_final: 0.8309 (mp) REVERT: C 110 LYS cc_start: 0.8438 (ptpp) cc_final: 0.7233 (tptt) REVERT: C 160 THR cc_start: 0.7596 (p) cc_final: 0.6848 (t) outliers start: 41 outliers final: 32 residues processed: 256 average time/residue: 0.1322 time to fit residues: 54.3143 Evaluate side-chains 247 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 214 time to evaluate : 0.599 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 LEU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 349 VAL Chi-restraints excluded: chain A residue 353 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 511 CYS Chi-restraints excluded: chain A residue 795 THR Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 THR Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 378 CYS Chi-restraints excluded: chain B residue 420 VAL Chi-restraints excluded: chain B residue 537 VAL Chi-restraints excluded: chain B residue 539 THR Chi-restraints excluded: chain B residue 693 THR Chi-restraints excluded: chain B residue 841 THR Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 226 ILE Chi-restraints excluded: chain C residue 349 VAL Chi-restraints excluded: chain C residue 353 SER Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 537 VAL Chi-restraints excluded: chain C residue 539 THR Chi-restraints excluded: chain C residue 544 ARG Chi-restraints excluded: chain C residue 624 THR Chi-restraints excluded: chain C residue 841 THR Chi-restraints excluded: chain C residue 848 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 146 optimal weight: 4.9990 chunk 175 optimal weight: 1.9990 chunk 185 optimal weight: 2.9990 chunk 139 optimal weight: 1.9990 chunk 221 optimal weight: 1.9990 chunk 7 optimal weight: 3.9990 chunk 129 optimal weight: 9.9990 chunk 17 optimal weight: 0.0770 chunk 91 optimal weight: 0.6980 chunk 192 optimal weight: 1.9990 chunk 275 optimal weight: 0.7980 overall best weight: 1.1142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 ASN B 108 ASN C 108 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3552 r_free = 0.3552 target = 0.147622 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3376 r_free = 0.3376 target = 0.132271 restraints weight = 24631.317| |-----------------------------------------------------------------------------| r_work (start): 0.3378 rms_B_bonded: 0.83 r_work: 0.3222 rms_B_bonded: 1.33 restraints_weight: 0.5000 r_work: 0.3143 rms_B_bonded: 2.36 restraints_weight: 0.2500 r_work: 0.3032 rms_B_bonded: 4.18 restraints_weight: 0.1250 r_work (final): 0.3032 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 moved from start: 0.1439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 23355 Z= 0.143 Angle : 0.586 11.450 31771 Z= 0.300 Chirality : 0.046 0.254 3659 Planarity : 0.004 0.043 4048 Dihedral : 5.545 59.715 3458 Min Nonbonded Distance : 2.555 Molprobity Statistics. All-atom Clashscore : 3.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 2.00 % Allowed : 10.30 % Favored : 87.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.41 (0.15), residues: 2812 helix: 1.89 (0.21), residues: 644 sheet: 0.66 (0.21), residues: 673 loop : -1.81 (0.14), residues: 1495 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 544 TYR 0.017 0.001 TYR C 200 PHE 0.017 0.001 PHE A 83 TRP 0.009 0.001 TRP C 868 HIS 0.004 0.001 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.00338 (23298) covalent geometry : angle 0.55441 (31639) SS BOND : bond 0.00686 ( 39) SS BOND : angle 2.39034 ( 78) hydrogen bonds : bond 0.06626 ( 937) hydrogen bonds : angle 4.90060 ( 2589) link_NAG-ASN : bond 0.00482 ( 18) link_NAG-ASN : angle 3.67078 ( 54) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 220 time to evaluate : 0.557 Fit side-chains REVERT: A 352 TYR cc_start: 0.8437 (m-80) cc_final: 0.7618 (m-80) REVERT: A 868 TRP cc_start: 0.7455 (p90) cc_final: 0.7248 (p90) REVERT: A 1032 MET cc_start: 0.8996 (ptm) cc_final: 0.8739 (ptm) REVERT: A 1074 GLU cc_start: 0.7808 (pt0) cc_final: 0.7509 (pt0) REVERT: B 99 ARG cc_start: 0.6880 (ptt180) cc_final: 0.6181 (ptp-110) REVERT: B 796 LYS cc_start: 0.7958 (ttmt) cc_final: 0.7675 (mmtm) REVERT: B 959 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8493 (mp) REVERT: C 110 LYS cc_start: 0.8187 (ptpp) cc_final: 0.7730 (tptt) REVERT: C 160 THR cc_start: 0.7375 (p) cc_final: 0.6772 (t) outliers start: 50 outliers final: 39 residues processed: 256 average time/residue: 0.1222 time to fit residues: 50.8391 Evaluate side-chains 253 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 213 time to evaluate : 0.755 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 224 LEU Chi-restraints excluded: chain A residue 349 VAL Chi-restraints excluded: chain A residue 353 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 389 VAL Chi-restraints excluded: chain A residue 511 CYS Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 795 THR Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 THR Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 378 CYS Chi-restraints excluded: chain B residue 420 VAL Chi-restraints excluded: chain B residue 537 VAL Chi-restraints excluded: chain B residue 539 THR Chi-restraints excluded: chain B residue 624 THR Chi-restraints excluded: chain B residue 841 THR Chi-restraints excluded: chain B residue 916 ILE Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain B residue 1025 CYS Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 349 VAL Chi-restraints excluded: chain C residue 353 SER Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 539 THR Chi-restraints excluded: chain C residue 544 ARG Chi-restraints excluded: chain C residue 841 THR Chi-restraints excluded: chain C residue 848 THR Chi-restraints excluded: chain C residue 915 GLN Chi-restraints excluded: chain C residue 1082 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 70 optimal weight: 0.9990 chunk 179 optimal weight: 0.9980 chunk 56 optimal weight: 0.6980 chunk 134 optimal weight: 0.8980 chunk 276 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 113 optimal weight: 5.9990 chunk 171 optimal weight: 0.9990 chunk 234 optimal weight: 3.9990 chunk 84 optimal weight: 1.9990 chunk 133 optimal weight: 0.2980 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 ASN A 281 ASN B 108 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.149265 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3395 r_free = 0.3395 target = 0.133830 restraints weight = 24814.130| |-----------------------------------------------------------------------------| r_work (start): 0.3400 rms_B_bonded: 0.80 r_work: 0.3249 rms_B_bonded: 1.35 restraints_weight: 0.5000 r_work: 0.3184 rms_B_bonded: 2.14 restraints_weight: 0.2500 r_work: 0.3039 rms_B_bonded: 4.59 restraints_weight: 0.1250 r_work (final): 0.3039 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8148 moved from start: 0.1658 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 23355 Z= 0.118 Angle : 0.548 14.762 31771 Z= 0.281 Chirality : 0.045 0.265 3659 Planarity : 0.004 0.043 4048 Dihedral : 5.302 58.574 3458 Min Nonbonded Distance : 2.562 Molprobity Statistics. All-atom Clashscore : 2.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.52 % Favored : 96.48 % Rotamer: Outliers : 1.88 % Allowed : 11.05 % Favored : 87.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.22 (0.16), residues: 2812 helix: 2.13 (0.21), residues: 651 sheet: 0.80 (0.21), residues: 663 loop : -1.74 (0.14), residues: 1498 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 544 TYR 0.016 0.001 TYR C1049 PHE 0.014 0.001 PHE A 83 TRP 0.010 0.001 TRP C 868 HIS 0.003 0.000 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.00270 (23298) covalent geometry : angle 0.51869 (31639) SS BOND : bond 0.00686 ( 39) SS BOND : angle 2.19432 ( 78) hydrogen bonds : bond 0.05840 ( 937) hydrogen bonds : angle 4.74029 ( 2589) link_NAG-ASN : bond 0.00482 ( 18) link_NAG-ASN : angle 3.45275 ( 54) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 223 time to evaluate : 0.694 Fit side-chains REVERT: A 56 GLN cc_start: 0.8778 (OUTLIER) cc_final: 0.8425 (tp40) REVERT: A 321 ASN cc_start: 0.7771 (m-40) cc_final: 0.7561 (m-40) REVERT: A 352 TYR cc_start: 0.8429 (m-80) cc_final: 0.7606 (m-80) REVERT: A 1032 MET cc_start: 0.8976 (ptm) cc_final: 0.8746 (ptm) REVERT: A 1074 GLU cc_start: 0.7818 (pt0) cc_final: 0.7517 (pt0) REVERT: B 99 ARG cc_start: 0.6886 (ptt180) cc_final: 0.6170 (ptp-110) REVERT: B 796 LYS cc_start: 0.7946 (ttmt) cc_final: 0.7677 (mmtm) REVERT: C 110 LYS cc_start: 0.8186 (ptpp) cc_final: 0.7702 (tptt) REVERT: C 1068 LYS cc_start: 0.8354 (pttm) cc_final: 0.8097 (mtmt) outliers start: 47 outliers final: 40 residues processed: 256 average time/residue: 0.1262 time to fit residues: 51.4894 Evaluate side-chains 255 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 214 time to evaluate : 0.834 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 56 GLN Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 224 LEU Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 349 VAL Chi-restraints excluded: chain A residue 353 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 389 VAL Chi-restraints excluded: chain A residue 511 CYS Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 THR Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 378 CYS Chi-restraints excluded: chain B residue 420 VAL Chi-restraints excluded: chain B residue 539 THR Chi-restraints excluded: chain B residue 624 THR Chi-restraints excluded: chain B residue 916 ILE Chi-restraints excluded: chain B residue 1025 CYS Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 349 VAL Chi-restraints excluded: chain C residue 353 SER Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 537 VAL Chi-restraints excluded: chain C residue 539 THR Chi-restraints excluded: chain C residue 544 ARG Chi-restraints excluded: chain C residue 841 THR Chi-restraints excluded: chain C residue 848 THR Chi-restraints excluded: chain C residue 915 GLN Chi-restraints excluded: chain C residue 1082 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 241 optimal weight: 0.0040 chunk 27 optimal weight: 0.4980 chunk 255 optimal weight: 0.7980 chunk 264 optimal weight: 0.7980 chunk 246 optimal weight: 0.8980 chunk 200 optimal weight: 0.9990 chunk 138 optimal weight: 0.1980 chunk 270 optimal weight: 4.9990 chunk 3 optimal weight: 3.9990 chunk 133 optimal weight: 2.9990 chunk 261 optimal weight: 0.5980 overall best weight: 0.4192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 ASN B 108 ASN B 357 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3603 r_free = 0.3603 target = 0.152270 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3327 r_free = 0.3327 target = 0.128083 restraints weight = 24699.433| |-----------------------------------------------------------------------------| r_work (start): 0.3280 rms_B_bonded: 2.32 r_work: 0.2981 rms_B_bonded: 3.26 restraints_weight: 0.5000 r_work (final): 0.2981 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8102 moved from start: 0.1936 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.068 23355 Z= 0.098 Angle : 0.510 13.931 31771 Z= 0.262 Chirality : 0.044 0.274 3659 Planarity : 0.004 0.042 4048 Dihedral : 5.053 59.865 3458 Min Nonbonded Distance : 2.560 Molprobity Statistics. All-atom Clashscore : 2.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 1.84 % Allowed : 11.85 % Favored : 86.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.02 (0.16), residues: 2812 helix: 2.47 (0.21), residues: 649 sheet: 0.84 (0.21), residues: 668 loop : -1.61 (0.15), residues: 1495 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 544 TYR 0.018 0.001 TYR C 200 PHE 0.013 0.001 PHE C1103 TRP 0.009 0.001 TRP C 868 HIS 0.002 0.000 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.00209 (23298) covalent geometry : angle 0.48434 (31639) SS BOND : bond 0.00589 ( 39) SS BOND : angle 1.90625 ( 78) hydrogen bonds : bond 0.05011 ( 937) hydrogen bonds : angle 4.54043 ( 2589) link_NAG-ASN : bond 0.00495 ( 18) link_NAG-ASN : angle 3.21527 ( 54) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 274 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 228 time to evaluate : 0.661 Fit side-chains REVERT: A 56 GLN cc_start: 0.8760 (OUTLIER) cc_final: 0.8393 (tp40) REVERT: A 352 TYR cc_start: 0.8432 (m-80) cc_final: 0.7481 (m-80) REVERT: A 898 LEU cc_start: 0.7936 (tt) cc_final: 0.7415 (tp) REVERT: A 1032 MET cc_start: 0.9063 (ptm) cc_final: 0.8855 (ptm) REVERT: A 1074 GLU cc_start: 0.7974 (pt0) cc_final: 0.7634 (pt0) REVERT: B 99 ARG cc_start: 0.6494 (ptt180) cc_final: 0.5405 (ptp-110) REVERT: B 635 CYS cc_start: 0.7879 (OUTLIER) cc_final: 0.7617 (p) REVERT: B 796 LYS cc_start: 0.7868 (ttmt) cc_final: 0.7351 (mmtm) REVERT: C 110 LYS cc_start: 0.8407 (ptpp) cc_final: 0.7222 (tptt) REVERT: C 903 LYS cc_start: 0.7957 (mppt) cc_final: 0.7340 (mmmt) outliers start: 46 outliers final: 38 residues processed: 262 average time/residue: 0.1308 time to fit residues: 55.1339 Evaluate side-chains 257 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 217 time to evaluate : 0.787 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 56 GLN Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 224 LEU Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 349 VAL Chi-restraints excluded: chain A residue 353 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 511 CYS Chi-restraints excluded: chain A residue 556 SER Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 795 THR Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 THR Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 115 ILE Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 378 CYS Chi-restraints excluded: chain B residue 405 ILE Chi-restraints excluded: chain B residue 539 THR Chi-restraints excluded: chain B residue 635 CYS Chi-restraints excluded: chain B residue 916 ILE Chi-restraints excluded: chain B residue 1025 CYS Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 349 VAL Chi-restraints excluded: chain C residue 353 SER Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 537 VAL Chi-restraints excluded: chain C residue 539 THR Chi-restraints excluded: chain C residue 544 ARG Chi-restraints excluded: chain C residue 606 VAL Chi-restraints excluded: chain C residue 848 THR Chi-restraints excluded: chain C residue 1082 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 122 optimal weight: 5.9990 chunk 254 optimal weight: 1.9990 chunk 72 optimal weight: 0.9980 chunk 81 optimal weight: 1.9990 chunk 217 optimal weight: 7.9990 chunk 20 optimal weight: 3.9990 chunk 195 optimal weight: 0.8980 chunk 173 optimal weight: 3.9990 chunk 188 optimal weight: 0.9980 chunk 112 optimal weight: 4.9990 chunk 14 optimal weight: 7.9990 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 ASN B 108 ASN B 937 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3556 r_free = 0.3556 target = 0.147887 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3340 r_free = 0.3340 target = 0.129122 restraints weight = 24651.679| |-----------------------------------------------------------------------------| r_work (start): 0.3342 rms_B_bonded: 1.50 r_work: 0.3118 rms_B_bonded: 2.47 restraints_weight: 0.5000 r_work: 0.3067 rms_B_bonded: 3.20 restraints_weight: 0.2500 r_work (final): 0.3067 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8132 moved from start: 0.1682 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 23355 Z= 0.161 Angle : 0.589 14.012 31771 Z= 0.302 Chirality : 0.046 0.263 3659 Planarity : 0.004 0.045 4048 Dihedral : 5.332 59.564 3458 Min Nonbonded Distance : 2.394 Molprobity Statistics. All-atom Clashscore : 2.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 1.96 % Allowed : 12.01 % Favored : 86.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.12 (0.16), residues: 2812 helix: 2.16 (0.21), residues: 643 sheet: 0.91 (0.21), residues: 667 loop : -1.67 (0.14), residues: 1502 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 544 TYR 0.017 0.001 TYR C1049 PHE 0.018 0.002 PHE B 83 TRP 0.007 0.001 TRP B 868 HIS 0.005 0.001 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.00392 (23298) covalent geometry : angle 0.56090 (31639) SS BOND : bond 0.00729 ( 39) SS BOND : angle 2.36661 ( 78) hydrogen bonds : bond 0.06733 ( 937) hydrogen bonds : angle 4.76526 ( 2589) link_NAG-ASN : bond 0.00461 ( 18) link_NAG-ASN : angle 3.44033 ( 54) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 272 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 223 time to evaluate : 0.671 Fit side-chains REVERT: A 56 GLN cc_start: 0.8701 (OUTLIER) cc_final: 0.8343 (tp40) REVERT: A 352 TYR cc_start: 0.8403 (m-80) cc_final: 0.7601 (m-80) REVERT: A 987 GLN cc_start: 0.8426 (mm-40) cc_final: 0.7912 (mm-40) REVERT: A 1074 GLU cc_start: 0.7755 (pt0) cc_final: 0.7454 (pt0) REVERT: B 99 ARG cc_start: 0.6747 (ptt180) cc_final: 0.6028 (ptp-110) REVERT: B 635 CYS cc_start: 0.7863 (OUTLIER) cc_final: 0.7641 (p) REVERT: B 796 LYS cc_start: 0.7900 (ttmt) cc_final: 0.7616 (mmtm) REVERT: C 110 LYS cc_start: 0.8239 (ptpp) cc_final: 0.7798 (tptt) REVERT: C 352 TYR cc_start: 0.8138 (m-80) cc_final: 0.7870 (m-80) REVERT: C 1068 LYS cc_start: 0.8375 (pttm) cc_final: 0.8117 (mtmt) outliers start: 49 outliers final: 42 residues processed: 261 average time/residue: 0.1303 time to fit residues: 54.8630 Evaluate side-chains 256 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 212 time to evaluate : 0.656 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 56 GLN Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 224 LEU Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 349 VAL Chi-restraints excluded: chain A residue 353 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 511 CYS Chi-restraints excluded: chain A residue 556 SER Chi-restraints excluded: chain A residue 693 THR Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 795 THR Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 THR Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain A residue 986 LEU Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 378 CYS Chi-restraints excluded: chain B residue 405 ILE Chi-restraints excluded: chain B residue 537 VAL Chi-restraints excluded: chain B residue 539 THR Chi-restraints excluded: chain B residue 624 THR Chi-restraints excluded: chain B residue 635 CYS Chi-restraints excluded: chain B residue 841 THR Chi-restraints excluded: chain B residue 916 ILE Chi-restraints excluded: chain B residue 1025 CYS Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 349 VAL Chi-restraints excluded: chain C residue 353 SER Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 537 VAL Chi-restraints excluded: chain C residue 539 THR Chi-restraints excluded: chain C residue 544 ARG Chi-restraints excluded: chain C residue 606 VAL Chi-restraints excluded: chain C residue 848 THR Chi-restraints excluded: chain C residue 1082 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 43 optimal weight: 3.9990 chunk 179 optimal weight: 0.8980 chunk 255 optimal weight: 0.9990 chunk 47 optimal weight: 1.9990 chunk 163 optimal weight: 0.9990 chunk 3 optimal weight: 2.9990 chunk 248 optimal weight: 2.9990 chunk 225 optimal weight: 3.9990 chunk 0 optimal weight: 5.9990 chunk 245 optimal weight: 3.9990 chunk 212 optimal weight: 0.3980 overall best weight: 1.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 ASN B 108 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3563 r_free = 0.3563 target = 0.148623 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.133278 restraints weight = 24872.543| |-----------------------------------------------------------------------------| r_work (start): 0.3390 rms_B_bonded: 0.80 r_work: 0.3186 rms_B_bonded: 1.37 restraints_weight: 0.5000 r_work: 0.3082 rms_B_bonded: 2.60 restraints_weight: 0.2500 r_work: 0.2969 rms_B_bonded: 4.49 restraints_weight: 0.1250 r_work (final): 0.2969 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8210 moved from start: 0.1754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 23355 Z= 0.136 Angle : 0.564 13.834 31771 Z= 0.290 Chirality : 0.045 0.262 3659 Planarity : 0.004 0.044 4048 Dihedral : 5.293 59.652 3458 Min Nonbonded Distance : 2.547 Molprobity Statistics. All-atom Clashscore : 3.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 2.04 % Allowed : 11.97 % Favored : 85.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.11 (0.16), residues: 2812 helix: 2.16 (0.21), residues: 650 sheet: 0.90 (0.21), residues: 659 loop : -1.65 (0.14), residues: 1503 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 544 TYR 0.017 0.001 TYR C 200 PHE 0.017 0.001 PHE A 83 TRP 0.007 0.001 TRP B 868 HIS 0.003 0.001 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.00322 (23298) covalent geometry : angle 0.53642 (31639) SS BOND : bond 0.00662 ( 39) SS BOND : angle 2.22648 ( 78) hydrogen bonds : bond 0.06244 ( 937) hydrogen bonds : angle 4.70202 ( 2589) link_NAG-ASN : bond 0.00465 ( 18) link_NAG-ASN : angle 3.38131 ( 54) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 266 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 215 time to evaluate : 0.734 Fit side-chains REVERT: A 56 GLN cc_start: 0.8779 (OUTLIER) cc_final: 0.8446 (tp40) REVERT: A 352 TYR cc_start: 0.8491 (m-80) cc_final: 0.7615 (m-80) REVERT: A 987 GLN cc_start: 0.8418 (mm-40) cc_final: 0.7926 (mm-40) REVERT: A 1074 GLU cc_start: 0.7916 (pt0) cc_final: 0.7598 (pt0) REVERT: B 99 ARG cc_start: 0.6867 (ptt180) cc_final: 0.6025 (ptp-110) REVERT: B 635 CYS cc_start: 0.7887 (OUTLIER) cc_final: 0.7680 (p) REVERT: B 796 LYS cc_start: 0.7937 (ttmt) cc_final: 0.7654 (mmtm) REVERT: C 110 LYS cc_start: 0.8459 (ptpp) cc_final: 0.7747 (tptt) REVERT: C 352 TYR cc_start: 0.8182 (m-80) cc_final: 0.7871 (m-80) REVERT: C 1068 LYS cc_start: 0.8486 (pttm) cc_final: 0.8213 (mtmt) outliers start: 51 outliers final: 45 residues processed: 254 average time/residue: 0.1359 time to fit residues: 55.5515 Evaluate side-chains 260 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 213 time to evaluate : 0.587 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 56 GLN Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 224 LEU Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 349 VAL Chi-restraints excluded: chain A residue 353 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 511 CYS Chi-restraints excluded: chain A residue 556 SER Chi-restraints excluded: chain A residue 693 THR Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 795 THR Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 THR Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain A residue 986 LEU Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 378 CYS Chi-restraints excluded: chain B residue 405 ILE Chi-restraints excluded: chain B residue 537 VAL Chi-restraints excluded: chain B residue 539 THR Chi-restraints excluded: chain B residue 624 THR Chi-restraints excluded: chain B residue 635 CYS Chi-restraints excluded: chain B residue 841 THR Chi-restraints excluded: chain B residue 916 ILE Chi-restraints excluded: chain B residue 1025 CYS Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 349 VAL Chi-restraints excluded: chain C residue 353 SER Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 537 VAL Chi-restraints excluded: chain C residue 539 THR Chi-restraints excluded: chain C residue 544 ARG Chi-restraints excluded: chain C residue 606 VAL Chi-restraints excluded: chain C residue 848 THR Chi-restraints excluded: chain C residue 915 GLN Chi-restraints excluded: chain C residue 1082 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 226 optimal weight: 9.9990 chunk 130 optimal weight: 4.9990 chunk 194 optimal weight: 2.9990 chunk 270 optimal weight: 4.9990 chunk 63 optimal weight: 0.0370 chunk 26 optimal weight: 6.9990 chunk 264 optimal weight: 0.8980 chunk 109 optimal weight: 3.9990 chunk 203 optimal weight: 2.9990 chunk 202 optimal weight: 0.9990 chunk 36 optimal weight: 6.9990 overall best weight: 1.5864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 ASN B 108 ASN B 230 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.146728 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.121185 restraints weight = 24948.645| |-----------------------------------------------------------------------------| r_work (start): 0.3179 rms_B_bonded: 2.76 r_work: 0.2874 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work (final): 0.2874 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8153 moved from start: 0.1613 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 23355 Z= 0.178 Angle : 0.619 14.056 31771 Z= 0.317 Chirality : 0.047 0.256 3659 Planarity : 0.004 0.045 4048 Dihedral : 5.506 58.394 3458 Min Nonbonded Distance : 2.547 Molprobity Statistics. All-atom Clashscore : 3.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.66 % Favored : 95.34 % Rotamer: Outliers : 2.00 % Allowed : 12.05 % Favored : 85.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.27 (0.16), residues: 2812 helix: 1.90 (0.21), residues: 647 sheet: 0.91 (0.21), residues: 636 loop : -1.70 (0.14), residues: 1529 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 544 TYR 0.018 0.001 TYR C 200 PHE 0.020 0.002 PHE A 83 TRP 0.007 0.001 TRP B 868 HIS 0.005 0.001 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.00437 (23298) covalent geometry : angle 0.59022 (31639) SS BOND : bond 0.00760 ( 39) SS BOND : angle 2.49637 ( 78) hydrogen bonds : bond 0.07198 ( 937) hydrogen bonds : angle 4.85359 ( 2589) link_NAG-ASN : bond 0.00458 ( 18) link_NAG-ASN : angle 3.54116 ( 54) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5624 Ramachandran restraints generated. 2812 Oldfield, 0 Emsley, 2812 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 269 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 219 time to evaluate : 0.746 Fit side-chains REVERT: A 56 GLN cc_start: 0.8769 (OUTLIER) cc_final: 0.8386 (tp40) REVERT: A 321 ASN cc_start: 0.7456 (m-40) cc_final: 0.7183 (m-40) REVERT: A 352 TYR cc_start: 0.8521 (m-80) cc_final: 0.7588 (m-80) REVERT: A 987 GLN cc_start: 0.8532 (mm-40) cc_final: 0.8070 (mm-40) REVERT: A 1074 GLU cc_start: 0.8003 (pt0) cc_final: 0.7608 (pt0) REVERT: B 99 ARG cc_start: 0.6465 (ptt180) cc_final: 0.5319 (ptp-110) REVERT: B 796 LYS cc_start: 0.7846 (ttmt) cc_final: 0.7274 (mmtm) REVERT: C 110 LYS cc_start: 0.8592 (ptpp) cc_final: 0.7377 (tptt) REVERT: C 352 TYR cc_start: 0.7861 (m-80) cc_final: 0.7558 (m-80) REVERT: C 1068 LYS cc_start: 0.8335 (pttm) cc_final: 0.7947 (mtmt) outliers start: 50 outliers final: 46 residues processed: 255 average time/residue: 0.1278 time to fit residues: 52.6811 Evaluate side-chains 264 residues out of total 2506 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 217 time to evaluate : 0.839 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 LEU Chi-restraints excluded: chain A residue 56 GLN Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 224 LEU Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 349 VAL Chi-restraints excluded: chain A residue 353 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 511 CYS Chi-restraints excluded: chain A residue 556 SER Chi-restraints excluded: chain A residue 693 THR Chi-restraints excluded: chain A residue 705 THR Chi-restraints excluded: chain A residue 795 THR Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 THR Chi-restraints excluded: chain A residue 914 SER Chi-restraints excluded: chain A residue 986 LEU Chi-restraints excluded: chain B residue 115 ILE Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 224 LEU Chi-restraints excluded: chain B residue 372 THR Chi-restraints excluded: chain B residue 378 CYS Chi-restraints excluded: chain B residue 405 ILE Chi-restraints excluded: chain B residue 537 VAL Chi-restraints excluded: chain B residue 539 THR Chi-restraints excluded: chain B residue 624 THR Chi-restraints excluded: chain B residue 841 THR Chi-restraints excluded: chain B residue 916 ILE Chi-restraints excluded: chain B residue 1025 CYS Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 98 VAL Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 349 VAL Chi-restraints excluded: chain C residue 353 SER Chi-restraints excluded: chain C residue 389 VAL Chi-restraints excluded: chain C residue 537 VAL Chi-restraints excluded: chain C residue 539 THR Chi-restraints excluded: chain C residue 544 ARG Chi-restraints excluded: chain C residue 606 VAL Chi-restraints excluded: chain C residue 848 THR Chi-restraints excluded: chain C residue 915 GLN Chi-restraints excluded: chain C residue 1082 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 71 optimal weight: 2.9990 chunk 206 optimal weight: 0.6980 chunk 266 optimal weight: 3.9990 chunk 28 optimal weight: 0.7980 chunk 100 optimal weight: 0.2980 chunk 132 optimal weight: 1.9990 chunk 279 optimal weight: 0.7980 chunk 274 optimal weight: 0.8980 chunk 93 optimal weight: 3.9990 chunk 109 optimal weight: 3.9990 chunk 72 optimal weight: 0.7980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 ASN B 108 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.150138 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.134987 restraints weight = 24766.007| |-----------------------------------------------------------------------------| r_work (start): 0.3409 rms_B_bonded: 0.81 r_work: 0.3253 rms_B_bonded: 1.30 restraints_weight: 0.5000 r_work: 0.3172 rms_B_bonded: 2.35 restraints_weight: 0.2500 r_work: 0.3064 rms_B_bonded: 4.11 restraints_weight: 0.1250 r_work (final): 0.3064 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8127 moved from start: 0.1874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 23355 Z= 0.114 Angle : 0.541 13.590 31771 Z= 0.278 Chirality : 0.044 0.266 3659 Planarity : 0.004 0.044 4048 Dihedral : 5.216 58.819 3458 Min Nonbonded Distance : 2.551 Molprobity Statistics. All-atom Clashscore : 3.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.49 % Favored : 96.51 % Rotamer: Outliers : 1.88 % Allowed : 12.33 % Favored : 85.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.06 (0.16), residues: 2812 helix: 2.23 (0.21), residues: 651 sheet: 0.83 (0.21), residues: 673 loop : -1.60 (0.15), residues: 1488 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 544 TYR 0.016 0.001 TYR C 200 PHE 0.028 0.001 PHE B 220 TRP 0.007 0.001 TRP C 868 HIS 0.002 0.000 HIS C1046 Details of bonding type rmsd covalent geometry : bond 0.00257 (23298) covalent geometry : angle 0.51427 (31639) SS BOND : bond 0.00611 ( 39) SS BOND : angle 2.11029 ( 78) hydrogen bonds : bond 0.05687 ( 937) hydrogen bonds : angle 4.61827 ( 2589) link_NAG-ASN : bond 0.00478 ( 18) link_NAG-ASN : angle 3.26606 ( 54) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4423.91 seconds wall clock time: 76 minutes 29.07 seconds (4589.07 seconds total)