Starting phenix.real_space_refine on Sun Aug 9 21:51:13 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9cq6_45809/08_2026/9cq6_45809.cif Found real_map, /net/cci-nas-00/data/ceres_data/9cq6_45809/08_2026/9cq6_45809.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9cq6_45809/08_2026/9cq6_45809.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9cq6_45809/08_2026/9cq6_45809.map" model { file = "/net/cci-nas-00/data/ceres_data/9cq6_45809/08_2026/9cq6_45809.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9cq6_45809/08_2026/9cq6_45809.cif" } resolution = 3.1 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= 0.006 sd= 1.373 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: 5 Type Number sf(0) Gaussians P 148 5.49 5 S 200 5.16 5 C 24496 2.51 5 N 6672 2.21 5 O 7664 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 9 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2rc3-6140/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 39180 Number of models: 1 Model: "" Number of chains: 19 Chain: "A" Number of atoms: 4171 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 514, 4160 Classifications: {'peptide': 514} Link IDs: {'PTRANS': 28, 'TRANS': 485} Chain breaks: 1 Conformer: "B" Number of residues, atoms: 514, 4160 Classifications: {'peptide': 514} Link IDs: {'PTRANS': 28, 'TRANS': 485} Chain breaks: 1 bond proxies already assigned to first conformer: 4232 Chain: "B" Number of atoms: 4211 Number of conformers: 1 Conformer: "" Number of residues, atoms: 526, 4211 Classifications: {'peptide': 526} Link IDs: {'PTRANS': 26, 'TRANS': 499} Chain breaks: 1 Chain: "C" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1831 Classifications: {'peptide': 231} Link IDs: {'PTRANS': 11, 'TRANS': 219} Chain: "D" Number of atoms: 1628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1628 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 3, 'TRANS': 197} Chain: "E" Number of atoms: 1628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1628 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 3, 'TRANS': 197} Chain: "F" Number of atoms: 6865 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 853, 6854 Classifications: {'peptide': 853} Link IDs: {'PTRANS': 37, 'TRANS': 815} Chain breaks: 2 Conformer: "B" Number of residues, atoms: 853, 6854 Classifications: {'peptide': 853} Link IDs: {'PTRANS': 37, 'TRANS': 815} Chain breaks: 2 bond proxies already assigned to first conformer: 6992 Chain: "G" Number of atoms: 174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 174 Classifications: {'peptide': 24} Link IDs: {'PTRANS': 3, 'TRANS': 20} Chain: "H" Number of atoms: 165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 165 Classifications: {'peptide': 23} Link IDs: {'PTRANS': 3, 'TRANS': 19} Chain: "I" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 811 Classifications: {'DNA': 40} Link IDs: {'rna3p': 39} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "J" Number of atoms: 776 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 776 Classifications: {'DNA': 38} Link IDs: {'rna3p': 37} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 742 Classifications: {'DNA': 36} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 35} Chain: "L" Number of atoms: 700 Number of conformers: 1 Conformer: "" Number of residues, atoms: 34, 700 Classifications: {'DNA': 34} Link IDs: {'rna3p': 33} Chain: "a" Number of atoms: 4094 Number of conformers: 1 Conformer: "" Number of residues, atoms: 507, 4094 Classifications: {'peptide': 507} Link IDs: {'PTRANS': 28, 'TRANS': 478} Chain: "b" Number of atoms: 4223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 528, 4223 Classifications: {'peptide': 528} Link IDs: {'PTRANS': 26, 'TRANS': 501} Chain breaks: 1 Chain: "c" Number of atoms: 1813 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1813 Classifications: {'peptide': 228} Link IDs: {'PTRANS': 11, 'TRANS': 216} Chain: "d" Number of atoms: 1628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1628 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 3, 'TRANS': 197} Chain: "e" Number of atoms: 1628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1628 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 3, 'TRANS': 197} Chain: "f" Number of atoms: 2069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 255, 2069 Classifications: {'peptide': 255} Link IDs: {'PTRANS': 10, 'TRANS': 244} Chain: "L" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 23 Unusual residues: {'AMP%rna2p': 1} Classifications: {'RNA_mixed': 1} Modifications used: {'rna2p': 1} Residues with excluded nonbonded symmetry interactions: 2 residue: pdb=" N AARG A 444 " occ=0.36 ... (20 atoms not shown) pdb=" NH2BARG A 444 " occ=0.64 residue: pdb=" N AARG F 603 " occ=0.60 ... (20 atoms not shown) pdb=" NH2BARG F 603 " occ=0.40 Time building chain proxies: 9.52, per 1000 atoms: 0.24 Number of scatterers: 39180 At special positions: 0 Unit cell: (202.419, 241.57, 179.928, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 200 16.00 P 148 15.00 O 7664 8.00 N 6672 7.00 C 24496 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 3.26 Conformation dependent library (CDL) restraints added in 2.0 seconds 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8572 Finding SS restraints... Secondary structure from input PDB file: 146 helices and 43 sheets defined 43.8% alpha, 19.5% beta 74 base pairs and 128 stacking pairs defined. Time for finding SS restraints: 4.28 Creating SS restraints... Processing helix chain 'A' and resid 2 through 8 removed outlier: 4.219A pdb=" N SER A 6 " --> pdb=" O SER A 2 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR A 7 " --> pdb=" O GLY A 3 " (cutoff:3.500A) Processing helix chain 'A' and resid 46 through 50 Processing helix chain 'A' and resid 58 through 78 removed outlier: 3.597A pdb=" N ILE A 76 " --> pdb=" O ILE A 72 " (cutoff:3.500A) Processing helix chain 'A' and resid 112 through 120 Processing helix chain 'A' and resid 121 through 123 No H-bonds generated for 'chain 'A' and resid 121 through 123' Processing helix chain 'A' and resid 124 through 135 Processing helix chain 'A' and resid 142 through 157 removed outlier: 3.637A pdb=" N VAL A 157 " --> pdb=" O LEU A 153 " (cutoff:3.500A) Processing helix chain 'A' and resid 179 through 197 Processing helix chain 'A' and resid 236 through 244 removed outlier: 4.341A pdb=" N GLU A 240 " --> pdb=" O SER A 236 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ASP A 241 " --> pdb=" O SER A 237 " (cutoff:3.500A) Processing helix chain 'A' and resid 330 through 338 removed outlier: 3.977A pdb=" N LYS A 338 " --> pdb=" O THR A 334 " (cutoff:3.500A) Processing helix chain 'A' and resid 354 through 356 No H-bonds generated for 'chain 'A' and resid 354 through 356' Processing helix chain 'A' and resid 377 through 393 removed outlier: 3.939A pdb=" N LEU A 381 " --> pdb=" O GLY A 377 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 469 Processing helix chain 'A' and resid 480 through 496 Processing helix chain 'A' and resid 510 through 518 removed outlier: 3.630A pdb=" N MET A 514 " --> pdb=" O LYS A 510 " (cutoff:3.500A) Processing helix chain 'A' and resid 520 through 530 Processing helix chain 'B' and resid 17 through 22 removed outlier: 3.629A pdb=" N SER B 21 " --> pdb=" O GLY B 17 " (cutoff:3.500A) Processing helix chain 'B' and resid 29 through 48 Processing helix chain 'B' and resid 87 through 97 removed outlier: 3.755A pdb=" N LEU B 91 " --> pdb=" O ASP B 87 " (cutoff:3.500A) Processing helix chain 'B' and resid 107 through 122 Processing helix chain 'B' and resid 123 through 125 No H-bonds generated for 'chain 'B' and resid 123 through 125' Processing helix chain 'B' and resid 146 through 158 Processing helix chain 'B' and resid 198 through 217 Processing helix chain 'B' and resid 218 through 222 Processing helix chain 'B' and resid 227 through 231 Processing helix chain 'B' and resid 306 through 308 No H-bonds generated for 'chain 'B' and resid 306 through 308' Processing helix chain 'B' and resid 324 through 332 Processing helix chain 'B' and resid 349 through 351 No H-bonds generated for 'chain 'B' and resid 349 through 351' Processing helix chain 'B' and resid 352 through 356 Processing helix chain 'B' and resid 371 through 388 Processing helix chain 'B' and resid 426 through 430 removed outlier: 3.632A pdb=" N LEU B 430 " --> pdb=" O MET B 427 " (cutoff:3.500A) Processing helix chain 'B' and resid 447 through 461 Processing helix chain 'B' and resid 478 through 482 Processing helix chain 'B' and resid 484 through 500 removed outlier: 4.082A pdb=" N GLN B 488 " --> pdb=" O ASN B 484 " (cutoff:3.500A) Processing helix chain 'B' and resid 509 through 516 removed outlier: 3.504A pdb=" N TRP B 513 " --> pdb=" O GLN B 509 " (cutoff:3.500A) Processing helix chain 'B' and resid 519 through 537 removed outlier: 3.726A pdb=" N THR B 523 " --> pdb=" O PRO B 519 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ILE B 528 " --> pdb=" O THR B 524 " (cutoff:3.500A) Proline residue: B 529 - end of helix Processing helix chain 'C' and resid 0 through 11 Processing helix chain 'C' and resid 51 through 63 Processing helix chain 'C' and resid 68 through 86 Proline residue: C 82 - end of helix Processing helix chain 'C' and resid 127 through 170 removed outlier: 5.189A pdb=" N ARG C 137 " --> pdb=" O GLN C 133 " (cutoff:3.500A) Proline residue: C 138 - end of helix Processing helix chain 'C' and resid 185 through 197 Processing helix chain 'C' and resid 197 through 202 Processing helix chain 'C' and resid 207 through 214 Processing helix chain 'C' and resid 215 through 229 Processing helix chain 'D' and resid 49 through 60 removed outlier: 3.612A pdb=" N MET D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) Processing helix chain 'D' and resid 62 through 75 Processing helix chain 'D' and resid 118 through 201 removed outlier: 3.765A pdb=" N VAL D 122 " --> pdb=" O ASN D 118 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS D 197 " --> pdb=" O SER D 193 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LEU D 198 " --> pdb=" O LEU D 194 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU D 199 " --> pdb=" O HIS D 195 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ASN D 200 " --> pdb=" O ASN D 196 " (cutoff:3.500A) Processing helix chain 'E' and resid 49 through 60 Processing helix chain 'E' and resid 62 through 75 Processing helix chain 'E' and resid 118 through 201 removed outlier: 4.568A pdb=" N VAL E 122 " --> pdb=" O ASN E 118 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N GLU E 170 " --> pdb=" O VAL E 166 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA E 171 " --> pdb=" O SER E 167 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ALA E 201 " --> pdb=" O LYS E 197 " (cutoff:3.500A) Processing helix chain 'F' and resid 9 through 14 Processing helix chain 'F' and resid 15 through 29 removed outlier: 3.915A pdb=" N LEU F 19 " --> pdb=" O PRO F 15 " (cutoff:3.500A) Processing helix chain 'F' and resid 31 through 54 removed outlier: 3.639A pdb=" N LYS F 35 " --> pdb=" O GLY F 31 " (cutoff:3.500A) Processing helix chain 'F' and resid 64 through 72 removed outlier: 3.973A pdb=" N LEU F 70 " --> pdb=" O PRO F 66 " (cutoff:3.500A) Processing helix chain 'F' and resid 73 through 76 Processing helix chain 'F' and resid 85 through 98 Processing helix chain 'F' and resid 103 through 111 Processing helix chain 'F' and resid 114 through 118 removed outlier: 4.312A pdb=" N GLY F 117 " --> pdb=" O THR F 114 " (cutoff:3.500A) Processing helix chain 'F' and resid 124 through 134 Processing helix chain 'F' and resid 144 through 162 Processing helix chain 'F' and resid 163 through 177 removed outlier: 3.524A pdb=" N ILE F 167 " --> pdb=" O ARG F 163 " (cutoff:3.500A) Processing helix chain 'F' and resid 179 through 192 Processing helix chain 'F' and resid 199 through 208 Processing helix chain 'F' and resid 210 through 219 Processing helix chain 'F' and resid 220 through 228 Processing helix chain 'F' and resid 258 through 264 Processing helix chain 'F' and resid 298 through 303 Processing helix chain 'F' and resid 311 through 316 Processing helix chain 'F' and resid 317 through 319 No H-bonds generated for 'chain 'F' and resid 317 through 319' Processing helix chain 'F' and resid 381 through 391 Processing helix chain 'F' and resid 410 through 424 removed outlier: 3.524A pdb=" N VAL F 414 " --> pdb=" O THR F 410 " (cutoff:3.500A) Processing helix chain 'F' and resid 473 through 477 removed outlier: 4.037A pdb=" N ARG F 476 " --> pdb=" O LYS F 473 " (cutoff:3.500A) Processing helix chain 'F' and resid 511 through 524 removed outlier: 4.577A pdb=" N LYS F 524 " --> pdb=" O LEU F 520 " (cutoff:3.500A) Processing helix chain 'F' and resid 589 through 593 removed outlier: 4.002A pdb=" N CYS F 593 " --> pdb=" O TRP F 590 " (cutoff:3.500A) Processing helix chain 'F' and resid 595 through 607 removed outlier: 4.143A pdb=" N ALA F 606 " --> pdb=" O LEU F 602 " (cutoff:3.500A) Processing helix chain 'F' and resid 674 through 685 removed outlier: 3.615A pdb=" N PHE F 685 " --> pdb=" O ARG F 681 " (cutoff:3.500A) Processing helix chain 'F' and resid 706 through 716 removed outlier: 3.749A pdb=" N ASN F 716 " --> pdb=" O ILE F 712 " (cutoff:3.500A) Processing helix chain 'F' and resid 722 through 732 removed outlier: 4.124A pdb=" N LEU F 726 " --> pdb=" O LYS F 722 " (cutoff:3.500A) Processing helix chain 'F' and resid 747 through 756 removed outlier: 4.179A pdb=" N ARG F 756 " --> pdb=" O GLU F 752 " (cutoff:3.500A) Processing helix chain 'F' and resid 770 through 781 removed outlier: 3.550A pdb=" N ILE F 781 " --> pdb=" O VAL F 777 " (cutoff:3.500A) Processing helix chain 'F' and resid 788 through 804 Processing helix chain 'F' and resid 805 through 808 removed outlier: 3.704A pdb=" N SER F 808 " --> pdb=" O TRP F 805 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 805 through 808' Processing helix chain 'F' and resid 836 through 849 removed outlier: 4.067A pdb=" N ILE F 840 " --> pdb=" O THR F 836 " (cutoff:3.500A) Processing helix chain 'F' and resid 871 through 882 Processing helix chain 'F' and resid 891 through 901 removed outlier: 3.739A pdb=" N THR F 895 " --> pdb=" O GLU F 891 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ASP F 899 " --> pdb=" O THR F 895 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYS F 900 " --> pdb=" O ASP F 896 " (cutoff:3.500A) Processing helix chain 'F' and resid 905 through 909 removed outlier: 3.904A pdb=" N GLN F 908 " --> pdb=" O GLU F 905 " (cutoff:3.500A) Processing helix chain 'a' and resid 45 through 50 Processing helix chain 'a' and resid 58 through 78 Processing helix chain 'a' and resid 112 through 121 Processing helix chain 'a' and resid 124 through 135 Processing helix chain 'a' and resid 142 through 157 removed outlier: 3.502A pdb=" N VAL a 157 " --> pdb=" O LEU a 153 " (cutoff:3.500A) Processing helix chain 'a' and resid 179 through 197 removed outlier: 3.911A pdb=" N ALA a 183 " --> pdb=" O ASP a 179 " (cutoff:3.500A) Processing helix chain 'a' and resid 216 through 220 removed outlier: 3.951A pdb=" N ASP a 219 " --> pdb=" O PHE a 216 " (cutoff:3.500A) Processing helix chain 'a' and resid 237 through 244 removed outlier: 3.741A pdb=" N ASP a 241 " --> pdb=" O SER a 237 " (cutoff:3.500A) Processing helix chain 'a' and resid 330 through 338 removed outlier: 3.850A pdb=" N LYS a 338 " --> pdb=" O THR a 334 " (cutoff:3.500A) Processing helix chain 'a' and resid 354 through 356 No H-bonds generated for 'chain 'a' and resid 354 through 356' Processing helix chain 'a' and resid 377 through 393 removed outlier: 3.796A pdb=" N LEU a 381 " --> pdb=" O GLY a 377 " (cutoff:3.500A) Processing helix chain 'a' and resid 455 through 469 Processing helix chain 'a' and resid 480 through 496 Processing helix chain 'a' and resid 510 through 519 removed outlier: 3.699A pdb=" N MET a 514 " --> pdb=" O LYS a 510 " (cutoff:3.500A) Processing helix chain 'a' and resid 520 through 530 Processing helix chain 'b' and resid 17 through 22 removed outlier: 3.665A pdb=" N SER b 21 " --> pdb=" O GLY b 17 " (cutoff:3.500A) Processing helix chain 'b' and resid 29 through 48 Processing helix chain 'b' and resid 87 through 96 removed outlier: 3.733A pdb=" N LEU b 91 " --> pdb=" O ASP b 87 " (cutoff:3.500A) Processing helix chain 'b' and resid 106 through 122 Processing helix chain 'b' and resid 146 through 158 Processing helix chain 'b' and resid 198 through 216 removed outlier: 3.801A pdb=" N GLU b 206 " --> pdb=" O LYS b 202 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE b 207 " --> pdb=" O GLU b 203 " (cutoff:3.500A) Processing helix chain 'b' and resid 217 through 222 Processing helix chain 'b' and resid 227 through 231 Processing helix chain 'b' and resid 324 through 332 Processing helix chain 'b' and resid 349 through 351 No H-bonds generated for 'chain 'b' and resid 349 through 351' Processing helix chain 'b' and resid 352 through 356 Processing helix chain 'b' and resid 370 through 388 removed outlier: 3.598A pdb=" N ALA b 374 " --> pdb=" O ASP b 370 " (cutoff:3.500A) Processing helix chain 'b' and resid 426 through 430 Processing helix chain 'b' and resid 447 through 461 Processing helix chain 'b' and resid 478 through 482 Processing helix chain 'b' and resid 484 through 500 removed outlier: 3.965A pdb=" N GLN b 488 " --> pdb=" O ASN b 484 " (cutoff:3.500A) Processing helix chain 'b' and resid 509 through 517 Processing helix chain 'b' and resid 519 through 526 removed outlier: 3.568A pdb=" N THR b 523 " --> pdb=" O PRO b 519 " (cutoff:3.500A) Processing helix chain 'b' and resid 526 through 537 Processing helix chain 'c' and resid 1 through 10 Processing helix chain 'c' and resid 51 through 62 Processing helix chain 'c' and resid 68 through 86 Proline residue: c 82 - end of helix Processing helix chain 'c' and resid 127 through 170 removed outlier: 5.060A pdb=" N ARG c 137 " --> pdb=" O GLN c 133 " (cutoff:3.500A) Proline residue: c 138 - end of helix removed outlier: 3.554A pdb=" N SER c 170 " --> pdb=" O ASP c 166 " (cutoff:3.500A) Processing helix chain 'c' and resid 176 through 180 removed outlier: 3.945A pdb=" N LEU c 179 " --> pdb=" O ARG c 176 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LYS c 180 " --> pdb=" O ASP c 177 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 176 through 180' Processing helix chain 'c' and resid 185 through 197 Processing helix chain 'c' and resid 197 through 202 Processing helix chain 'c' and resid 207 through 214 removed outlier: 3.667A pdb=" N LEU c 214 " --> pdb=" O PHE c 210 " (cutoff:3.500A) Processing helix chain 'c' and resid 214 through 227 Processing helix chain 'd' and resid 27 through 31 removed outlier: 3.648A pdb=" N SER d 30 " --> pdb=" O THR d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 60 Processing helix chain 'd' and resid 62 through 75 Processing helix chain 'd' and resid 119 through 201 Processing helix chain 'e' and resid 49 through 60 Processing helix chain 'e' and resid 62 through 75 Processing helix chain 'e' and resid 118 through 201 removed outlier: 3.804A pdb=" N VAL e 122 " --> pdb=" O ASN e 118 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLU e 170 " --> pdb=" O VAL e 166 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ALA e 171 " --> pdb=" O SER e 167 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLU e 173 " --> pdb=" O LYS e 169 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR e 174 " --> pdb=" O GLU e 170 " (cutoff:3.500A) Processing helix chain 'f' and resid 674 through 685 Processing helix chain 'f' and resid 706 through 715 Processing helix chain 'f' and resid 723 through 733 Processing helix chain 'f' and resid 747 through 758 removed outlier: 3.693A pdb=" N ARG f 756 " --> pdb=" O GLU f 752 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLU f 757 " --> pdb=" O HIS f 753 " (cutoff:3.500A) Processing helix chain 'f' and resid 770 through 781 removed outlier: 3.666A pdb=" N ILE f 781 " --> pdb=" O VAL f 777 " (cutoff:3.500A) Processing helix chain 'f' and resid 788 through 804 Processing helix chain 'f' and resid 836 through 849 removed outlier: 4.200A pdb=" N ILE f 840 " --> pdb=" O THR f 836 " (cutoff:3.500A) Processing helix chain 'f' and resid 871 through 882 Processing helix chain 'f' and resid 891 through 901 removed outlier: 3.508A pdb=" N THR f 895 " --> pdb=" O GLU f 891 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N ASP f 899 " --> pdb=" O THR f 895 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LYS f 900 " --> pdb=" O ASP f 896 " (cutoff:3.500A) Processing helix chain 'f' and resid 905 through 909 removed outlier: 3.773A pdb=" N GLN f 908 " --> pdb=" O GLU f 905 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 102 through 109 removed outlier: 6.480A pdb=" N VAL A 85 " --> pdb=" O LEU A 105 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N GLU A 107 " --> pdb=" O LEU A 83 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N LEU A 83 " --> pdb=" O GLU A 107 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ARG A 35 " --> pdb=" O HIS A 163 " (cutoff:3.500A) removed outlier: 8.288A pdb=" N ARG A 165 " --> pdb=" O ARG A 35 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N SER A 37 " --> pdb=" O ARG A 165 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N MET A 167 " --> pdb=" O SER A 37 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N ILE A 39 " --> pdb=" O MET A 167 " (cutoff:3.500A) removed outlier: 7.263A pdb=" N PHE A 169 " --> pdb=" O ILE A 39 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N LEU A 41 " --> pdb=" O PHE A 169 " (cutoff:3.500A) removed outlier: 8.943A pdb=" N PHE A 199 " --> pdb=" O SER A 162 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N LYS A 164 " --> pdb=" O PHE A 199 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N ASP A 201 " --> pdb=" O LYS A 164 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N ILE A 166 " --> pdb=" O ASP A 201 " (cutoff:3.500A) removed outlier: 7.457A pdb=" N MET A 203 " --> pdb=" O ILE A 166 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N LEU A 168 " --> pdb=" O MET A 203 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 211 through 212 Processing sheet with id=AA3, first strand: chain 'A' and resid 257 through 262 removed outlier: 3.625A pdb=" N SER A 257 " --> pdb=" O ILE A 273 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLY A 431 " --> pdb=" O GLN A 416 " (cutoff:3.500A) removed outlier: 8.320A pdb=" N VAL A 394 " --> pdb=" O PRO A 415 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N ALA A 395 " --> pdb=" O PHE A 350 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N PHE A 350 " --> pdb=" O ALA A 395 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N LEU A 397 " --> pdb=" O MET A 348 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU A 345 " --> pdb=" O LYS A 260 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 286 through 289 Processing sheet with id=AA5, first strand: chain 'A' and resid 296 through 304 removed outlier: 4.464A pdb=" N TYR B 295 " --> pdb=" O VAL B 305 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 325 through 329 Processing sheet with id=AA7, first strand: chain 'A' and resid 375 through 376 removed outlier: 3.688A pdb=" N ILE B 540 " --> pdb=" O ILE A 376 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 419 through 420 removed outlier: 6.802A pdb=" N GLU A 419 " --> pdb=" O VAL A 427 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 77 through 84 removed outlier: 6.283A pdb=" N LEU B 56 " --> pdb=" O HIS B 80 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N HIS B 82 " --> pdb=" O ILE B 54 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N ILE B 54 " --> pdb=" O HIS B 82 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N ALA B 8 " --> pdb=" O GLU B 53 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N ALA B 55 " --> pdb=" O ALA B 8 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N VAL B 10 " --> pdb=" O ALA B 55 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N VAL B 57 " --> pdb=" O VAL B 10 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N LEU B 12 " --> pdb=" O VAL B 57 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N PHE B 59 " --> pdb=" O LEU B 12 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N MET B 14 " --> pdb=" O PHE B 59 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N ALA B 9 " --> pdb=" O HIS B 131 " (cutoff:3.500A) removed outlier: 7.349A pdb=" N GLU B 133 " --> pdb=" O ALA B 9 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N VAL B 11 " --> pdb=" O GLU B 133 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N PHE B 135 " --> pdb=" O VAL B 11 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N CYS B 13 " --> pdb=" O PHE B 135 " (cutoff:3.500A) removed outlier: 8.776A pdb=" N TYR B 225 " --> pdb=" O LEU B 161 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N PHE B 163 " --> pdb=" O TYR B 225 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 247 through 252 removed outlier: 6.753A pdb=" N VAL B 361 " --> pdb=" O SER B 266 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N LEU B 268 " --> pdb=" O ASN B 359 " (cutoff:3.500A) removed outlier: 9.746A pdb=" N ASN B 359 " --> pdb=" O LEU B 268 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLN B 360 " --> pdb=" O GLN B 423 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLN B 423 " --> pdb=" O GLN B 360 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ALA B 366 " --> pdb=" O GLU B 417 " (cutoff:3.500A) removed outlier: 10.347A pdb=" N GLU B 417 " --> pdb=" O ALA B 366 " (cutoff:3.500A) removed outlier: 8.946A pdb=" N MET B 389 " --> pdb=" O PRO B 410 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N VAL B 390 " --> pdb=" O PHE B 345 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE B 345 " --> pdb=" O VAL B 390 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ILE B 392 " --> pdb=" O LEU B 343 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N PHE B 340 " --> pdb=" O ARG B 250 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 464 through 466 Processing sheet with id=AB3, first strand: chain 'C' and resid 14 through 18 removed outlier: 3.600A pdb=" N ASN C 21 " --> pdb=" O LEU C 18 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N GLN C 48 " --> pdb=" O HIS C 122 " (cutoff:3.500A) removed outlier: 8.804A pdb=" N HIS C 122 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 10.507A pdb=" N ASP C 50 " --> pdb=" O ASN C 120 " (cutoff:3.500A) removed outlier: 11.802A pdb=" N ASN C 120 " --> pdb=" O ASP C 50 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL C 100 " --> pdb=" O ALA C 103 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 65 through 66 removed outlier: 6.129A pdb=" N ARG E 107 " --> pdb=" O LYS E 99 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N LYS E 99 " --> pdb=" O ARG E 107 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N VAL E 83 " --> pdb=" O ASN E 100 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 2 through 9 Processing sheet with id=AB6, first strand: chain 'D' and resid 85 through 89 removed outlier: 4.139A pdb=" N PHE D 97 " --> pdb=" O GLY D 109 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N GLY D 109 " --> pdb=" O PHE D 97 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 2 through 9 Processing sheet with id=AB8, first strand: chain 'F' and resid 250 through 253 removed outlier: 7.092A pdb=" N LEU F 250 " --> pdb=" O TRP F 447 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N LYS F 449 " --> pdb=" O LEU F 250 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N ALA F 252 " --> pdb=" O LYS F 449 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 287 through 291 removed outlier: 6.985A pdb=" N ILE F 325 " --> pdb=" O MET F 371 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N MET F 371 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N ILE F 327 " --> pdb=" O VAL F 369 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N VAL F 369 " --> pdb=" O ILE F 327 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ASP F 329 " --> pdb=" O PHE F 367 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'F' and resid 341 through 343 removed outlier: 4.249A pdb=" N ALA F 334 " --> pdb=" O MET F 343 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N ILE F 325 " --> pdb=" O MET F 371 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N MET F 371 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N ILE F 327 " --> pdb=" O VAL F 369 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N VAL F 369 " --> pdb=" O ILE F 327 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ASP F 329 " --> pdb=" O PHE F 367 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 527 through 528 removed outlier: 10.310A pdb=" N ILE F 464 " --> pdb=" O ALA F 488 " (cutoff:3.500A) removed outlier: 8.678A pdb=" N ALA F 488 " --> pdb=" O ILE F 464 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N ILE F 466 " --> pdb=" O ALA F 486 " (cutoff:3.500A) removed outlier: 6.114A pdb=" N ALA F 486 " --> pdb=" O ILE F 466 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N HIS F 482 " --> pdb=" O TYR F 470 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N SER F 504 " --> pdb=" O CYS F 485 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N VAL F 487 " --> pdb=" O THR F 502 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N THR F 502 " --> pdb=" O VAL F 487 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N PHE F 500 " --> pdb=" O LEU F 539 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 527 through 528 removed outlier: 6.061A pdb=" N ILE F 556 " --> pdb=" O ILE F 584 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N ILE F 584 " --> pdb=" O ILE F 556 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N GLN F 558 " --> pdb=" O GLU F 582 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 563 through 566 removed outlier: 4.020A pdb=" N GLU F 563 " --> pdb=" O ARG F 577 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'F' and resid 688 through 689 removed outlier: 7.307A pdb=" N GLU F 663 " --> pdb=" O CYS F 699 " (cutoff:3.500A) removed outlier: 8.096A pdb=" N ILE F 701 " --> pdb=" O GLU F 663 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N CYS F 665 " --> pdb=" O ILE F 701 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N VAL F 700 " --> pdb=" O VAL F 721 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'F' and resid 851 through 852 removed outlier: 6.238A pdb=" N THR F 817 " --> pdb=" O HIS F 862 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N ILE F 864 " --> pdb=" O THR F 817 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N TYR F 819 " --> pdb=" O ILE F 864 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N VAL F 863 " --> pdb=" O LEU F 889 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'a' and resid 102 through 109 removed outlier: 6.498A pdb=" N VAL a 85 " --> pdb=" O LEU a 105 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N GLU a 107 " --> pdb=" O LEU a 83 " (cutoff:3.500A) removed outlier: 5.641A pdb=" N LEU a 83 " --> pdb=" O GLU a 107 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N ASP a 36 " --> pdb=" O LEU a 82 " (cutoff:3.500A) removed outlier: 7.923A pdb=" N ALA a 84 " --> pdb=" O ASP a 36 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N LEU a 38 " --> pdb=" O ALA a 84 " (cutoff:3.500A) removed outlier: 7.736A pdb=" N VAL a 86 " --> pdb=" O LEU a 38 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N PHE a 40 " --> pdb=" O VAL a 86 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N TYR a 88 " --> pdb=" O PHE a 40 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N VAL a 42 " --> pdb=" O TYR a 88 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N ARG a 35 " --> pdb=" O HIS a 163 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N ARG a 165 " --> pdb=" O ARG a 35 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N SER a 37 " --> pdb=" O ARG a 165 " (cutoff:3.500A) removed outlier: 7.785A pdb=" N MET a 167 " --> pdb=" O SER a 37 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N ILE a 39 " --> pdb=" O MET a 167 " (cutoff:3.500A) removed outlier: 7.446A pdb=" N PHE a 169 " --> pdb=" O ILE a 39 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N LEU a 41 " --> pdb=" O PHE a 169 " (cutoff:3.500A) removed outlier: 9.088A pdb=" N PHE a 199 " --> pdb=" O SER a 162 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N LYS a 164 " --> pdb=" O PHE a 199 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N ASP a 201 " --> pdb=" O LYS a 164 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N ILE a 166 " --> pdb=" O ASP a 201 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'a' and resid 211 through 212 Processing sheet with id=AC9, first strand: chain 'a' and resid 257 through 262 removed outlier: 3.526A pdb=" N SER a 257 " --> pdb=" O ILE a 273 " (cutoff:3.500A) removed outlier: 8.219A pdb=" N VAL a 394 " --> pdb=" O PRO a 415 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N ALA a 395 " --> pdb=" O PHE a 350 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N PHE a 350 " --> pdb=" O ALA a 395 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N LEU a 397 " --> pdb=" O MET a 348 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'a' and resid 286 through 289 Processing sheet with id=AD2, first strand: chain 'a' and resid 296 through 304 removed outlier: 4.333A pdb=" N TYR b 295 " --> pdb=" O VAL b 305 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'a' and resid 325 through 329 Processing sheet with id=AD4, first strand: chain 'a' and resid 375 through 376 Processing sheet with id=AD5, first strand: chain 'a' and resid 419 through 421 removed outlier: 6.543A pdb=" N GLU a 419 " --> pdb=" O VAL a 427 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE a 425 " --> pdb=" O ASP a 421 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'b' and resid 77 through 84 removed outlier: 6.496A pdb=" N LEU b 56 " --> pdb=" O HIS b 80 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N HIS b 82 " --> pdb=" O ILE b 54 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ILE b 54 " --> pdb=" O HIS b 82 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N VAL b 10 " --> pdb=" O ALA b 55 " (cutoff:3.500A) removed outlier: 7.769A pdb=" N VAL b 57 " --> pdb=" O VAL b 10 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N LEU b 12 " --> pdb=" O VAL b 57 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N PHE b 59 " --> pdb=" O LEU b 12 " (cutoff:3.500A) removed outlier: 6.007A pdb=" N MET b 14 " --> pdb=" O PHE b 59 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ARG b 130 " --> pdb=" O SER b 160 " (cutoff:3.500A) removed outlier: 8.084A pdb=" N GLN b 162 " --> pdb=" O ARG b 130 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N ILE b 132 " --> pdb=" O GLN b 162 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N PHE b 164 " --> pdb=" O ILE b 132 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ILE b 134 " --> pdb=" O PHE b 164 " (cutoff:3.500A) removed outlier: 8.563A pdb=" N TYR b 225 " --> pdb=" O LEU b 161 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N PHE b 163 " --> pdb=" O TYR b 225 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'b' and resid 247 through 252 removed outlier: 6.830A pdb=" N VAL b 361 " --> pdb=" O SER b 266 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N LEU b 268 " --> pdb=" O ASN b 359 " (cutoff:3.500A) removed outlier: 9.732A pdb=" N ASN b 359 " --> pdb=" O LEU b 268 " (cutoff:3.500A) removed outlier: 8.431A pdb=" N GLN b 360 " --> pdb=" O GLN b 423 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N GLN b 423 " --> pdb=" O GLN b 360 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N ALA b 366 " --> pdb=" O GLU b 417 " (cutoff:3.500A) removed outlier: 10.399A pdb=" N GLU b 417 " --> pdb=" O ALA b 366 " (cutoff:3.500A) removed outlier: 8.857A pdb=" N MET b 389 " --> pdb=" O PRO b 410 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N VAL b 390 " --> pdb=" O PHE b 345 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N PHE b 345 " --> pdb=" O VAL b 390 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N ILE b 392 " --> pdb=" O LEU b 343 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N CYS b 339 " --> pdb=" O ALA b 396 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N PHE b 340 " --> pdb=" O PRO b 248 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N ARG b 250 " --> pdb=" O PHE b 340 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N VAL b 342 " --> pdb=" O ARG b 250 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N THR b 252 " --> pdb=" O VAL b 342 " (cutoff:3.500A) removed outlier: 7.744A pdb=" N GLY b 344 " --> pdb=" O THR b 252 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'b' and resid 464 through 467 Processing sheet with id=AD9, first strand: chain 'c' and resid 14 through 17 removed outlier: 6.705A pdb=" N GLN c 48 " --> pdb=" O HIS c 122 " (cutoff:3.500A) removed outlier: 8.736A pdb=" N HIS c 122 " --> pdb=" O GLN c 48 " (cutoff:3.500A) removed outlier: 10.576A pdb=" N ASP c 50 " --> pdb=" O ASN c 120 " (cutoff:3.500A) removed outlier: 12.163A pdb=" N ASN c 120 " --> pdb=" O ASP c 50 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'c' and resid 65 through 66 removed outlier: 6.756A pdb=" N PHE e 97 " --> pdb=" O LEU e 108 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N SER e 110 " --> pdb=" O PHE e 95 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N PHE e 95 " --> pdb=" O SER e 110 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL e 83 " --> pdb=" O ASN e 100 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'd' and resid 2 through 8 Processing sheet with id=AE3, first strand: chain 'd' and resid 83 through 89 removed outlier: 4.296A pdb=" N VAL d 83 " --> pdb=" O ASN d 100 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N LYS d 99 " --> pdb=" O ARG d 107 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N ARG d 107 " --> pdb=" O LYS d 99 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N LEU d 101 " --> pdb=" O SER d 105 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N SER d 105 " --> pdb=" O LEU d 101 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'e' and resid 2 through 8 Processing sheet with id=AE5, first strand: chain 'f' and resid 664 through 666 removed outlier: 6.230A pdb=" N CYS f 665 " --> pdb=" O ILE f 701 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE5 Processing sheet with id=AE6, first strand: chain 'f' and resid 720 through 721 removed outlier: 6.771A pdb=" N VAL f 720 " --> pdb=" O ILE f 744 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'f' and resid 851 through 852 removed outlier: 6.092A pdb=" N THR f 817 " --> pdb=" O HIS f 862 " (cutoff:3.500A) removed outlier: 7.613A pdb=" N ILE f 864 " --> pdb=" O THR f 817 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N TYR f 819 " --> pdb=" O ILE f 864 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N VAL f 863 " --> pdb=" O LEU f 889 " (cutoff:3.500A) 1819 hydrogen bonds defined for protein. 5161 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 179 hydrogen bonds 358 hydrogen bond angles 0 basepair planarities 74 basepair parallelities 128 stacking parallelities Total time for adding SS restraints: 9.89 Time building geometry restraints manager: 4.14 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 12175 1.34 - 1.46: 7038 1.46 - 1.58: 20466 1.58 - 1.70: 292 1.70 - 1.82: 316 Bond restraints: 40287 Sorted by residual: bond pdb=" C3' DG J 39 " pdb=" C2' DG J 39 " ideal model delta sigma weight residual 1.516 1.545 -0.029 8.00e-03 1.56e+04 1.34e+01 bond pdb=" C1' DT J 36 " pdb=" N1 DT J 36 " ideal model delta sigma weight residual 1.468 1.515 -0.047 1.40e-02 5.10e+03 1.11e+01 bond pdb=" C1' DT J 37 " pdb=" N1 DT J 37 " ideal model delta sigma weight residual 1.468 1.514 -0.046 1.40e-02 5.10e+03 1.10e+01 bond pdb=" C1' DC J 38 " pdb=" N1 DC J 38 " ideal model delta sigma weight residual 1.468 1.513 -0.045 1.40e-02 5.10e+03 1.04e+01 bond pdb=" C3' DT K 8 " pdb=" C2' DT K 8 " ideal model delta sigma weight residual 1.516 1.541 -0.025 8.00e-03 1.56e+04 9.58e+00 ... (remaining 40282 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.87: 54168 1.87 - 3.75: 779 3.75 - 5.62: 39 5.62 - 7.50: 4 7.50 - 9.37: 1 Bond angle restraints: 54991 Sorted by residual: angle pdb=" N3 DT J 40 " pdb=" C4 DT J 40 " pdb=" O4 DT J 40 " ideal model delta sigma weight residual 119.90 122.67 -2.77 6.00e-01 2.78e+00 2.12e+01 angle pdb=" N3 DT J 41 " pdb=" C4 DT J 41 " pdb=" O4 DT J 41 " ideal model delta sigma weight residual 119.90 122.52 -2.62 6.00e-01 2.78e+00 1.90e+01 angle pdb=" O4 DT J 40 " pdb=" C4 DT J 40 " pdb=" C5 DT J 40 " ideal model delta sigma weight residual 124.90 121.86 3.04 7.00e-01 2.04e+00 1.89e+01 angle pdb=" N3 DT L 11 " pdb=" C4 DT L 11 " pdb=" O4 DT L 11 " ideal model delta sigma weight residual 119.90 122.47 -2.57 6.00e-01 2.78e+00 1.84e+01 angle pdb=" N3 DT J 37 " pdb=" C4 DT J 37 " pdb=" O4 DT J 37 " ideal model delta sigma weight residual 119.90 122.44 -2.54 6.00e-01 2.78e+00 1.80e+01 ... (remaining 54986 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 20140 17.98 - 35.96: 2771 35.96 - 53.94: 1023 53.94 - 71.92: 248 71.92 - 89.90: 57 Dihedral angle restraints: 24239 sinusoidal: 11062 harmonic: 13177 Sorted by residual: dihedral pdb=" C2' AMP L1001 " pdb=" C1' AMP L1001 " pdb=" N9 AMP L1001 " pdb=" C4 AMP L1001 " ideal model delta sinusoidal sigma weight residual 91.55 24.90 66.65 1 2.00e+01 2.50e-03 1.45e+01 dihedral pdb=" CA ASP D 57 " pdb=" CB ASP D 57 " pdb=" CG ASP D 57 " pdb=" OD1 ASP D 57 " ideal model delta sinusoidal sigma weight residual -30.00 -88.65 58.65 1 2.00e+01 2.50e-03 1.15e+01 dihedral pdb=" CA ASP b 301 " pdb=" CB ASP b 301 " pdb=" CG ASP b 301 " pdb=" OD1 ASP b 301 " ideal model delta sinusoidal sigma weight residual -30.00 -88.63 58.63 1 2.00e+01 2.50e-03 1.15e+01 ... (remaining 24236 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 4527 0.035 - 0.070: 964 0.070 - 0.105: 282 0.105 - 0.139: 253 0.139 - 0.174: 76 Chirality restraints: 6102 Sorted by residual: chirality pdb=" C3' DG L 23 " pdb=" C4' DG L 23 " pdb=" O3' DG L 23 " pdb=" C2' DG L 23 " both_signs ideal model delta sigma weight residual False -2.73 -2.56 -0.17 2.00e-01 2.50e+01 7.59e-01 chirality pdb=" C3' DA L 29 " pdb=" C4' DA L 29 " pdb=" O3' DA L 29 " pdb=" C2' DA L 29 " both_signs ideal model delta sigma weight residual False -2.73 -2.56 -0.17 2.00e-01 2.50e+01 7.58e-01 chirality pdb=" C3' DG J 66 " pdb=" C4' DG J 66 " pdb=" O3' DG J 66 " pdb=" C2' DG J 66 " both_signs ideal model delta sigma weight residual False -2.73 -2.56 -0.17 2.00e-01 2.50e+01 7.45e-01 ... (remaining 6099 not shown) Planarity restraints: 6544 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASP e 103 " 0.011 2.00e-02 2.50e+03 2.30e-02 5.31e+00 pdb=" CG ASP e 103 " -0.040 2.00e-02 2.50e+03 pdb=" OD1 ASP e 103 " 0.014 2.00e-02 2.50e+03 pdb=" OD2 ASP e 103 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 185 " 0.181 9.50e-02 1.11e+02 8.15e-02 4.72e+00 pdb=" NE ARG A 185 " -0.016 2.00e-02 2.50e+03 pdb=" CZ ARG A 185 " 0.012 2.00e-02 2.50e+03 pdb=" NH1 ARG A 185 " -0.006 2.00e-02 2.50e+03 pdb=" NH2 ARG A 185 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C THR A 455 " -0.033 5.00e-02 4.00e+02 5.04e-02 4.06e+00 pdb=" N PRO A 456 " 0.087 5.00e-02 4.00e+02 pdb=" CA PRO A 456 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO A 456 " -0.028 5.00e-02 4.00e+02 ... (remaining 6541 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.76: 5711 2.76 - 3.29: 37060 3.29 - 3.83: 66397 3.83 - 4.36: 74704 4.36 - 4.90: 128522 Nonbonded interactions: 312394 Sorted by model distance: nonbonded pdb=" NZ LYS F 164 " pdb=" OP1 DA K 5 " model vdw 2.224 3.120 nonbonded pdb=" OE1 GLU A 372 " pdb=" OH TYR B 444 " model vdw 2.286 3.040 nonbonded pdb=" OH TYR f 819 " pdb=" O SER f 854 " model vdw 2.317 3.040 nonbonded pdb=" N GLU c 182 " pdb=" OE1 GLU c 182 " model vdw 2.319 3.120 nonbonded pdb=" O SER B 69 " pdb=" OG SER B 69 " model vdw 2.343 3.040 ... (remaining 312389 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 32 through 443 or resid 445 through 536)) selection = (chain 'a' and (resid 32 through 443 or resid 445 through 536)) } ncs_group { reference = chain 'B' selection = (chain 'b' and (resid 6 through 169 or resid 181 through 542)) } ncs_group { reference = (chain 'C' and resid 0 through 227) selection = chain 'c' } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'd' selection = chain 'e' } ncs_group { reference = (chain 'G' and resid 180 through 202) selection = chain 'H' } 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=0.36 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: 9.200 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: 0.040 Extract box with map and model: 1.060 Check model and map are aligned: 0.120 Set scattering table: 0.110 Process input model: 41.200 Find NCS groups from input model: 0.690 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 54.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7938 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.092 40288 Z= 0.220 Angle : 0.493 9.371 54991 Z= 0.335 Chirality : 0.042 0.174 6102 Planarity : 0.003 0.082 6544 Dihedral : 19.154 89.901 15667 Min Nonbonded Distance : 2.224 Molprobity Statistics. All-atom Clashscore : 2.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 0.12 % Allowed : 19.92 % Favored : 79.96 % 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 are not related in a simple way. whole: 2.46 (0.13), residues: 4461 helix: 3.63 (0.13), residues: 1749 sheet: 0.74 (0.19), residues: 758 loop : 0.14 (0.14), residues: 1954 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG A 185 TYR 0.008 0.001 TYR c 34 PHE 0.027 0.001 PHE F 730 TRP 0.006 0.000 TRP F 893 HIS 0.003 0.000 HIS F 482 Details of bonding type rmsd/Z covalent geometry : bond 0.00274 / 0.22 (40287) covalent geometry : angle 0.49285 / 0.33 (54991) hydrogen bonds : bond 0.10888 / 7.11 ( 1987) hydrogen bonds : angle 4.96402 / 3.49 ( 5519) Misc. bond : bond 0.09174 / 4.83 ( 1) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 483 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 478 time to evaluate : 1.543 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 154 LEU cc_start: 0.9509 (mt) cc_final: 0.9191 (mp) REVERT: D 37 THR cc_start: 0.8914 (m) cc_final: 0.8678 (p) REVERT: D 129 TYR cc_start: 0.7618 (t80) cc_final: 0.7359 (t80) REVERT: D 192 ARG cc_start: 0.8685 (mpt180) cc_final: 0.8364 (mmm160) REVERT: F 44 ASP cc_start: 0.8073 (t70) cc_final: 0.7859 (t70) REVERT: a 409 TYR cc_start: 0.8601 (OUTLIER) cc_final: 0.7708 (t80) REVERT: b 18 PHE cc_start: 0.7677 (t80) cc_final: 0.7410 (t80) REVERT: e 174 THR cc_start: 0.9192 (m) cc_final: 0.8978 (p) REVERT: f 909 TYR cc_start: 0.5901 (m-80) cc_final: 0.4801 (m-80) outliers start: 5 outliers final: 0 residues processed: 482 average time/residue: 0.2457 time to fit residues: 189.1026 Evaluate side-chains 330 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 329 time to evaluate : 1.439 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 409 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 432 optimal weight: 1.9990 chunk 197 optimal weight: 3.9990 chunk 388 optimal weight: 0.9990 chunk 455 optimal weight: 20.0000 chunk 215 optimal weight: 0.8980 chunk 20 optimal weight: 5.9990 chunk 132 optimal weight: 6.9990 chunk 261 optimal weight: 10.0000 chunk 248 optimal weight: 7.9990 chunk 207 optimal weight: 0.5980 chunk 401 optimal weight: 10.0000 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 95 ASN A 132 GLN A 137 HIS B 243 HIS E 40 HIS F 119 HIS F 183 GLN a 137 HIS a 515 ASN b 76 ASN b 201 GLN b 256 ASN b 330 GLN b 488 GLN d 9 HIS d 21 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.080886 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3090 r_free = 0.3090 target = 0.052626 restraints weight = 240572.758| |-----------------------------------------------------------------------------| r_work (start): 0.2997 rms_B_bonded: 5.41 r_work (final): 0.2997 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3000 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3000 r_free = 0.3000 target_work(ls_wunit_k1) = 0.050 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3000 r_free = 0.3000 target_work(ls_wunit_k1) = 0.050 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (4 function evaluations) r_final: 0.3000 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8517 moved from start: 0.1272 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 40288 Z= 0.187 Angle : 0.590 8.132 54991 Z= 0.314 Chirality : 0.041 0.324 6102 Planarity : 0.004 0.056 6544 Dihedral : 16.618 78.183 6467 Min Nonbonded Distance : 2.461 Molprobity Statistics. All-atom Clashscore : 4.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 2.08 % Allowed : 20.44 % Favored : 77.47 % 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 are not related in a simple way. whole: 2.03 (0.13), residues: 4461 helix: 3.01 (0.12), residues: 1784 sheet: 0.74 (0.19), residues: 752 loop : 0.01 (0.14), residues: 1925 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG A 218 TYR 0.022 0.001 TYR F 803 PHE 0.024 0.001 PHE A 216 TRP 0.033 0.002 TRP d 24 HIS 0.007 0.001 HIS F 282 Details of bonding type rmsd/Z covalent geometry : bond 0.00419 / 0.19 (40287) covalent geometry : angle 0.58966 / 0.31 (54991) hydrogen bonds : bond 0.03873 / 2.48 ( 1987) hydrogen bonds : angle 4.45167 / 3.17 ( 5519) Misc. bond : bond 0.00800 / 0.42 ( 1) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 426 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 342 time to evaluate : 1.106 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 409 TYR cc_start: 0.8026 (OUTLIER) cc_final: 0.7210 (t80) REVERT: B 288 ASP cc_start: 0.8608 (OUTLIER) cc_final: 0.8304 (t0) REVERT: C 156 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8713 (tt) REVERT: D 37 THR cc_start: 0.9139 (m) cc_final: 0.8772 (p) REVERT: D 71 ARG cc_start: 0.9081 (mtp-110) cc_final: 0.8867 (mtt-85) REVERT: D 129 TYR cc_start: 0.9184 (t80) cc_final: 0.8961 (t80) REVERT: D 132 ASP cc_start: 0.9244 (m-30) cc_final: 0.9005 (p0) REVERT: D 150 ARG cc_start: 0.9475 (tmm-80) cc_final: 0.9264 (tmm-80) REVERT: D 151 LEU cc_start: 0.9765 (OUTLIER) cc_final: 0.9525 (tp) REVERT: D 192 ARG cc_start: 0.9262 (mpt180) cc_final: 0.8665 (mmm160) REVERT: E 103 ASP cc_start: 0.8347 (t0) cc_final: 0.8016 (t0) REVERT: F 44 ASP cc_start: 0.9204 (t70) cc_final: 0.8930 (t70) REVERT: F 150 ASP cc_start: 0.9059 (m-30) cc_final: 0.8747 (t0) REVERT: F 368 ASP cc_start: 0.8823 (m-30) cc_final: 0.8606 (m-30) REVERT: F 746 MET cc_start: 0.7846 (ttm) cc_final: 0.7378 (ttt) REVERT: F 848 HIS cc_start: 0.8710 (OUTLIER) cc_final: 0.8446 (t70) REVERT: a 135 MET cc_start: 0.9203 (mtt) cc_final: 0.8841 (mtt) REVERT: a 142 SER cc_start: 0.8323 (OUTLIER) cc_final: 0.7954 (p) REVERT: a 379 SER cc_start: 0.9010 (OUTLIER) cc_final: 0.8802 (m) REVERT: a 409 TYR cc_start: 0.8569 (OUTLIER) cc_final: 0.7218 (t80) REVERT: c 219 MET cc_start: 0.8416 (mtm) cc_final: 0.8119 (mtm) REVERT: d 54 GLN cc_start: 0.9323 (tm-30) cc_final: 0.9090 (tm-30) REVERT: d 59 MET cc_start: 0.8256 (tpp) cc_final: 0.7575 (mtt) REVERT: d 72 LYS cc_start: 0.8127 (mtpt) cc_final: 0.7835 (ptpt) REVERT: d 157 ASP cc_start: 0.9642 (t0) cc_final: 0.9346 (t0) REVERT: e 57 ASP cc_start: 0.8790 (m-30) cc_final: 0.8573 (p0) REVERT: e 172 LEU cc_start: 0.9396 (mt) cc_final: 0.9131 (mp) REVERT: e 174 THR cc_start: 0.9586 (m) cc_final: 0.9355 (p) REVERT: f 698 TYR cc_start: 0.8604 (t80) cc_final: 0.8290 (t80) REVERT: f 773 GLN cc_start: 0.9383 (mp10) cc_final: 0.9002 (mp10) outliers start: 84 outliers final: 32 residues processed: 407 average time/residue: 0.2140 time to fit residues: 143.6620 Evaluate side-chains 355 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 315 time to evaluate : 1.437 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 ASN Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 409 TYR Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 288 ASP Chi-restraints excluded: chain B residue 428 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain D residue 52 ILE Chi-restraints excluded: chain D residue 151 LEU Chi-restraints excluded: chain E residue 8 ILE Chi-restraints excluded: chain E residue 40 HIS Chi-restraints excluded: chain E residue 143 HIS Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 84 ILE Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 219 THR Chi-restraints excluded: chain F residue 333 MET Chi-restraints excluded: chain F residue 595 THR Chi-restraints excluded: chain F residue 730 PHE Chi-restraints excluded: chain F residue 751 LYS Chi-restraints excluded: chain F residue 848 HIS Chi-restraints excluded: chain a residue 142 SER Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 379 SER Chi-restraints excluded: chain a residue 409 TYR Chi-restraints excluded: chain b residue 470 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 177 TYR Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 61 MET Chi-restraints excluded: chain e residue 128 CYS Chi-restraints excluded: chain f residue 736 VAL Chi-restraints excluded: chain f residue 769 THR Chi-restraints excluded: chain f residue 848 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 191 optimal weight: 2.9990 chunk 270 optimal weight: 5.9990 chunk 363 optimal weight: 1.9990 chunk 16 optimal weight: 10.0000 chunk 223 optimal weight: 0.9980 chunk 304 optimal weight: 3.9990 chunk 131 optimal weight: 7.9990 chunk 414 optimal weight: 0.8980 chunk 74 optimal weight: 6.9990 chunk 228 optimal weight: 0.9980 chunk 319 optimal weight: 9.9990 overall best weight: 1.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 45 GLN B 496 HIS ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 119 HIS ** F 614 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 95 ASN c 134 HIS c 147 GLN d 18 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.080316 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3072 r_free = 0.3072 target = 0.051822 restraints weight = 253745.827| |-----------------------------------------------------------------------------| r_work (start): 0.2930 rms_B_bonded: 5.52 r_work (final): 0.2930 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2979 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2979 r_free = 0.2979 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2979 r_free = 0.2979 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2979 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8507 moved from start: 0.1580 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 40288 Z= 0.169 Angle : 0.560 9.849 54991 Z= 0.294 Chirality : 0.040 0.241 6102 Planarity : 0.004 0.059 6544 Dihedral : 16.864 78.931 6467 Min Nonbonded Distance : 2.494 Molprobity Statistics. All-atom Clashscore : 4.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 1.74 % Allowed : 20.54 % Favored : 77.72 % 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 are not related in a simple way. whole: 1.85 (0.13), residues: 4461 helix: 2.87 (0.12), residues: 1780 sheet: 0.76 (0.19), residues: 751 loop : -0.14 (0.14), residues: 1930 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG B 502 TYR 0.017 0.001 TYR f 801 PHE 0.040 0.001 PHE B 107 TRP 0.039 0.001 TRP F 805 HIS 0.008 0.001 HIS E 40 Details of bonding type rmsd/Z covalent geometry : bond 0.00377 / 0.17 (40287) covalent geometry : angle 0.56038 / 0.29 (54991) hydrogen bonds : bond 0.03622 / 2.33 ( 1987) hydrogen bonds : angle 4.34558 / 3.09 ( 5519) Misc. bond : bond 0.00262 / 0.14 ( 1) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 386 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 316 time to evaluate : 1.569 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 409 TYR cc_start: 0.8182 (OUTLIER) cc_final: 0.6980 (t80) REVERT: B 288 ASP cc_start: 0.8631 (OUTLIER) cc_final: 0.8304 (t0) REVERT: B 502 ARG cc_start: 0.7956 (mmm160) cc_final: 0.7684 (mmm160) REVERT: C 63 LYS cc_start: 0.8843 (tppt) cc_final: 0.8607 (ttpp) REVERT: C 156 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8723 (tt) REVERT: D 10 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8417 (tp) REVERT: D 37 THR cc_start: 0.9117 (m) cc_final: 0.8814 (p) REVERT: D 71 ARG cc_start: 0.9112 (mtp-110) cc_final: 0.8906 (mtt-85) REVERT: D 192 ARG cc_start: 0.9262 (mpt180) cc_final: 0.8655 (mmm160) REVERT: E 103 ASP cc_start: 0.8522 (t0) cc_final: 0.8116 (t0) REVERT: F 44 ASP cc_start: 0.9226 (t70) cc_final: 0.8962 (t70) REVERT: F 279 MET cc_start: 0.8297 (mmm) cc_final: 0.7917 (mmm) REVERT: F 333 MET cc_start: 0.7661 (mmm) cc_final: 0.7433 (mmm) REVERT: F 368 ASP cc_start: 0.8843 (m-30) cc_final: 0.8584 (m-30) REVERT: F 439 LYS cc_start: 0.9188 (mmmm) cc_final: 0.8863 (mtmt) REVERT: F 746 MET cc_start: 0.7950 (ttm) cc_final: 0.7320 (ttm) REVERT: F 751 LYS cc_start: 0.9490 (OUTLIER) cc_final: 0.9151 (mtmm) REVERT: F 848 HIS cc_start: 0.8750 (OUTLIER) cc_final: 0.8497 (t70) REVERT: a 135 MET cc_start: 0.9198 (mtt) cc_final: 0.8819 (mtt) REVERT: a 142 SER cc_start: 0.8289 (OUTLIER) cc_final: 0.7922 (p) REVERT: a 252 ARG cc_start: 0.7987 (mmm-85) cc_final: 0.7681 (mtm180) REVERT: a 409 TYR cc_start: 0.8569 (OUTLIER) cc_final: 0.7334 (t80) REVERT: c 219 MET cc_start: 0.8455 (mtm) cc_final: 0.8141 (mtm) REVERT: d 54 GLN cc_start: 0.9353 (tm-30) cc_final: 0.9118 (tm-30) REVERT: d 59 MET cc_start: 0.8124 (tpp) cc_final: 0.7514 (mtt) REVERT: e 172 LEU cc_start: 0.9412 (OUTLIER) cc_final: 0.9057 (mt) REVERT: e 174 THR cc_start: 0.9598 (m) cc_final: 0.9374 (p) REVERT: f 773 GLN cc_start: 0.9324 (mp10) cc_final: 0.9106 (mp10) outliers start: 70 outliers final: 38 residues processed: 371 average time/residue: 0.2519 time to fit residues: 153.2574 Evaluate side-chains 345 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 298 time to evaluate : 1.557 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 152 ASN Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 409 TYR Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 288 ASP Chi-restraints excluded: chain B residue 428 GLU Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 85 LYS Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain E residue 8 ILE Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 143 HIS Chi-restraints excluded: chain E residue 176 LEU Chi-restraints excluded: chain F residue 84 ILE Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 441 ASP Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 595 THR Chi-restraints excluded: chain F residue 730 PHE Chi-restraints excluded: chain F residue 751 LYS Chi-restraints excluded: chain F residue 848 HIS Chi-restraints excluded: chain a residue 142 SER Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 380 THR Chi-restraints excluded: chain a residue 409 TYR Chi-restraints excluded: chain b residue 214 SER Chi-restraints excluded: chain b residue 470 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 177 TYR Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain e residue 172 LEU Chi-restraints excluded: chain f residue 736 VAL Chi-restraints excluded: chain f residue 769 THR Chi-restraints excluded: chain f residue 820 LEU Chi-restraints excluded: chain f residue 848 HIS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 391 optimal weight: 0.5980 chunk 150 optimal weight: 8.9990 chunk 67 optimal weight: 3.9990 chunk 32 optimal weight: 4.9990 chunk 227 optimal weight: 0.7980 chunk 370 optimal weight: 0.6980 chunk 293 optimal weight: 3.9990 chunk 368 optimal weight: 1.9990 chunk 36 optimal weight: 0.8980 chunk 84 optimal weight: 0.6980 chunk 435 optimal weight: 5.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 132 GLN A 360 HIS A 416 GLN C 215 GLN ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 119 HIS ** F 614 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 360 HIS ** e 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.080797 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3091 r_free = 0.3091 target = 0.052464 restraints weight = 239978.361| |-----------------------------------------------------------------------------| r_work (start): 0.2948 rms_B_bonded: 5.40 r_work (final): 0.2948 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2998 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2998 r_free = 0.2998 target_work(ls_wunit_k1) = 0.050 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2998 r_free = 0.2998 target_work(ls_wunit_k1) = 0.050 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2998 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8489 moved from start: 0.1762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 40288 Z= 0.118 Angle : 0.541 9.881 54991 Z= 0.284 Chirality : 0.040 0.252 6102 Planarity : 0.003 0.059 6544 Dihedral : 16.939 78.811 6467 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 4.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 2.01 % Allowed : 20.71 % Favored : 77.28 % 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 are not related in a simple way. whole: 1.78 (0.13), residues: 4461 helix: 2.81 (0.13), residues: 1780 sheet: 0.72 (0.19), residues: 765 loop : -0.19 (0.14), residues: 1916 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 218 TYR 0.019 0.001 TYR f 801 PHE 0.033 0.001 PHE B 107 TRP 0.034 0.001 TRP d 24 HIS 0.005 0.001 HIS F 282 Details of bonding type rmsd/Z covalent geometry : bond 0.00250 / 0.12 (40287) covalent geometry : angle 0.54107 / 0.28 (54991) hydrogen bonds : bond 0.03387 / 2.19 ( 1987) hydrogen bonds : angle 4.24133 / 3.02 ( 5519) Misc. bond : bond 0.00006 / 0.00 ( 1) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 396 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 315 time to evaluate : 1.613 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 409 TYR cc_start: 0.8213 (OUTLIER) cc_final: 0.6988 (t80) REVERT: B 20 MET cc_start: 0.7568 (tpp) cc_final: 0.6596 (tpp) REVERT: B 84 MET cc_start: 0.6565 (pmm) cc_final: 0.6059 (pmm) REVERT: B 288 ASP cc_start: 0.8637 (OUTLIER) cc_final: 0.8300 (t0) REVERT: B 502 ARG cc_start: 0.8089 (mmm160) cc_final: 0.7871 (mmm160) REVERT: C 63 LYS cc_start: 0.8849 (tppt) cc_final: 0.8635 (ttpp) REVERT: C 156 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8705 (tt) REVERT: D 3 ARG cc_start: 0.8152 (ptm160) cc_final: 0.7915 (ptm160) REVERT: D 10 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8414 (tp) REVERT: D 21 GLN cc_start: 0.8088 (OUTLIER) cc_final: 0.7781 (tm-30) REVERT: D 52 ILE cc_start: 0.8699 (tt) cc_final: 0.8474 (pt) REVERT: D 192 ARG cc_start: 0.9271 (mpt180) cc_final: 0.8638 (mmm160) REVERT: E 40 HIS cc_start: 0.8639 (m-70) cc_final: 0.8399 (m-70) REVERT: E 103 ASP cc_start: 0.8598 (t0) cc_final: 0.8108 (t0) REVERT: F 44 ASP cc_start: 0.9214 (t70) cc_final: 0.8946 (t70) REVERT: F 95 GLU cc_start: 0.8830 (tt0) cc_final: 0.8598 (tt0) REVERT: F 263 MET cc_start: 0.8260 (mmp) cc_final: 0.7757 (mmm) REVERT: F 279 MET cc_start: 0.8081 (mmm) cc_final: 0.7638 (mmm) REVERT: F 368 ASP cc_start: 0.8824 (m-30) cc_final: 0.8591 (m-30) REVERT: F 569 MET cc_start: 0.9333 (mtp) cc_final: 0.8526 (mmm) REVERT: F 746 MET cc_start: 0.8002 (ttm) cc_final: 0.7610 (ttm) REVERT: F 848 HIS cc_start: 0.8745 (OUTLIER) cc_final: 0.8494 (t70) REVERT: a 134 MET cc_start: 0.9206 (tmm) cc_final: 0.8887 (tmm) REVERT: a 135 MET cc_start: 0.9201 (mtt) cc_final: 0.8732 (mtt) REVERT: a 142 SER cc_start: 0.8203 (OUTLIER) cc_final: 0.7828 (p) REVERT: a 297 LYS cc_start: 0.9071 (OUTLIER) cc_final: 0.8562 (mtmm) REVERT: a 409 TYR cc_start: 0.8554 (OUTLIER) cc_final: 0.7273 (t80) REVERT: b 488 GLN cc_start: 0.8595 (OUTLIER) cc_final: 0.8226 (mt0) REVERT: c 219 MET cc_start: 0.8469 (mtm) cc_final: 0.8135 (mtm) REVERT: d 54 GLN cc_start: 0.9368 (tm-30) cc_final: 0.9121 (tm-30) REVERT: d 161 ARG cc_start: 0.9036 (ttp-110) cc_final: 0.8685 (ttp-110) REVERT: e 20 LEU cc_start: 0.8956 (OUTLIER) cc_final: 0.8741 (pt) REVERT: e 172 LEU cc_start: 0.9415 (OUTLIER) cc_final: 0.9060 (mt) REVERT: e 174 THR cc_start: 0.9597 (m) cc_final: 0.9373 (p) REVERT: f 761 TYR cc_start: 0.9311 (m-80) cc_final: 0.9107 (m-80) REVERT: f 773 GLN cc_start: 0.9446 (mp10) cc_final: 0.9149 (mp10) REVERT: f 834 GLU cc_start: 0.9278 (pm20) cc_final: 0.9077 (tm-30) outliers start: 81 outliers final: 45 residues processed: 381 average time/residue: 0.2516 time to fit residues: 157.7080 Evaluate side-chains 361 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 304 time to evaluate : 1.559 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 409 TYR Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 237 PHE Chi-restraints excluded: chain B residue 288 ASP Chi-restraints excluded: chain B residue 407 VAL Chi-restraints excluded: chain B residue 428 GLU Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 85 LYS Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 168 GLN Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 16 ILE Chi-restraints excluded: chain D residue 21 GLN Chi-restraints excluded: chain D residue 142 GLU Chi-restraints excluded: chain E residue 59 MET Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 176 LEU Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 84 ILE Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 333 MET Chi-restraints excluded: chain F residue 342 PHE Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 595 THR Chi-restraints excluded: chain F residue 730 PHE Chi-restraints excluded: chain F residue 751 LYS Chi-restraints excluded: chain F residue 848 HIS Chi-restraints excluded: chain a residue 142 SER Chi-restraints excluded: chain a residue 281 LEU Chi-restraints excluded: chain a residue 297 LYS Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 360 HIS Chi-restraints excluded: chain a residue 380 THR Chi-restraints excluded: chain a residue 409 TYR Chi-restraints excluded: chain b residue 214 SER Chi-restraints excluded: chain b residue 252 THR Chi-restraints excluded: chain b residue 256 ASN Chi-restraints excluded: chain b residue 470 THR Chi-restraints excluded: chain b residue 488 GLN Chi-restraints excluded: chain c residue 174 LEU Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 172 LEU Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 LEU Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain e residue 128 CYS Chi-restraints excluded: chain e residue 172 LEU Chi-restraints excluded: chain f residue 736 VAL Chi-restraints excluded: chain f residue 769 THR Chi-restraints excluded: chain f residue 820 LEU Chi-restraints excluded: chain f residue 848 HIS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 255 optimal weight: 50.0000 chunk 96 optimal weight: 0.9980 chunk 442 optimal weight: 0.8980 chunk 351 optimal weight: 4.9990 chunk 454 optimal weight: 20.0000 chunk 391 optimal weight: 0.9980 chunk 210 optimal weight: 2.9990 chunk 48 optimal weight: 1.9990 chunk 421 optimal weight: 3.9990 chunk 423 optimal weight: 2.9990 chunk 193 optimal weight: 6.9990 overall best weight: 1.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 119 HIS ** F 614 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 360 HIS b 22 ASN d 21 GLN ** e 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3735 r_free = 0.3735 target = 0.079910 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.051441 restraints weight = 229050.930| |-----------------------------------------------------------------------------| r_work (start): 0.2922 rms_B_bonded: 5.30 r_work (final): 0.2922 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2971 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2971 r_free = 0.2971 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2971 r_free = 0.2971 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2971 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8521 moved from start: 0.1918 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 40288 Z= 0.163 Angle : 0.549 8.625 54991 Z= 0.287 Chirality : 0.039 0.186 6102 Planarity : 0.003 0.061 6544 Dihedral : 17.033 78.296 6467 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 5.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 1.98 % Allowed : 20.99 % Favored : 77.03 % 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 are not related in a simple way. whole: 1.77 (0.13), residues: 4461 helix: 2.78 (0.13), residues: 1782 sheet: 0.72 (0.19), residues: 769 loop : -0.19 (0.14), residues: 1910 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG e 153 TYR 0.019 0.001 TYR f 801 PHE 0.031 0.001 PHE B 107 TRP 0.035 0.001 TRP d 24 HIS 0.008 0.001 HIS a 360 Details of bonding type rmsd/Z covalent geometry : bond 0.00365 / 0.16 (40287) covalent geometry : angle 0.54929 / 0.29 (54991) hydrogen bonds : bond 0.03432 / 2.21 ( 1987) hydrogen bonds : angle 4.23298 / 3.01 ( 5519) Misc. bond : bond 0.00097 / 0.05 ( 1) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 388 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 308 time to evaluate : 1.478 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 363 ARG cc_start: 0.8643 (OUTLIER) cc_final: 0.7694 (ttt-90) REVERT: A 409 TYR cc_start: 0.8392 (OUTLIER) cc_final: 0.7018 (t80) REVERT: A 453 MET cc_start: 0.8707 (tpp) cc_final: 0.8505 (mmm) REVERT: B 20 MET cc_start: 0.7600 (tpp) cc_final: 0.6586 (tpp) REVERT: B 288 ASP cc_start: 0.8634 (OUTLIER) cc_final: 0.8290 (t0) REVERT: B 502 ARG cc_start: 0.8137 (mmm160) cc_final: 0.7930 (mmm160) REVERT: C 63 LYS cc_start: 0.8895 (tppt) cc_final: 0.8663 (ttpp) REVERT: D 3 ARG cc_start: 0.8325 (ptm160) cc_final: 0.7227 (ptm-80) REVERT: D 10 LEU cc_start: 0.8727 (OUTLIER) cc_final: 0.8430 (tp) REVERT: D 21 GLN cc_start: 0.8086 (OUTLIER) cc_final: 0.7725 (tm-30) REVERT: D 37 THR cc_start: 0.8940 (m) cc_final: 0.8709 (p) REVERT: D 52 ILE cc_start: 0.8701 (tt) cc_final: 0.8472 (pt) REVERT: D 71 ARG cc_start: 0.9126 (mtp-110) cc_final: 0.8826 (mtt-85) REVERT: D 192 ARG cc_start: 0.9270 (mpt180) cc_final: 0.8642 (mmm160) REVERT: E 103 ASP cc_start: 0.8688 (t0) cc_final: 0.8229 (t0) REVERT: F 44 ASP cc_start: 0.9222 (t70) cc_final: 0.8964 (t70) REVERT: F 95 GLU cc_start: 0.8837 (tt0) cc_final: 0.8560 (tt0) REVERT: F 263 MET cc_start: 0.8300 (mmp) cc_final: 0.7816 (mmm) REVERT: F 279 MET cc_start: 0.8125 (mmm) cc_final: 0.7692 (mmm) REVERT: F 333 MET cc_start: 0.7626 (mmm) cc_final: 0.7373 (mmm) REVERT: F 445 GLU cc_start: 0.8788 (mt-10) cc_final: 0.8382 (tt0) REVERT: F 746 MET cc_start: 0.8114 (ttm) cc_final: 0.7650 (ttm) REVERT: F 848 HIS cc_start: 0.8875 (OUTLIER) cc_final: 0.8529 (t-90) REVERT: a 134 MET cc_start: 0.9215 (tmm) cc_final: 0.8838 (tmm) REVERT: a 135 MET cc_start: 0.9227 (mtt) cc_final: 0.8579 (mtt) REVERT: a 142 SER cc_start: 0.8236 (OUTLIER) cc_final: 0.7848 (p) REVERT: a 409 TYR cc_start: 0.8635 (OUTLIER) cc_final: 0.7277 (t80) REVERT: b 488 GLN cc_start: 0.8672 (OUTLIER) cc_final: 0.8309 (mt0) REVERT: c 219 MET cc_start: 0.8480 (mtm) cc_final: 0.8156 (mtm) REVERT: d 46 THR cc_start: 0.8900 (p) cc_final: 0.8585 (t) REVERT: d 54 GLN cc_start: 0.9375 (tm-30) cc_final: 0.9126 (tm-30) REVERT: d 59 MET cc_start: 0.8153 (tpp) cc_final: 0.7584 (mtt) REVERT: e 20 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8737 (pt) REVERT: e 54 GLN cc_start: 0.9255 (pp30) cc_final: 0.9040 (pp30) REVERT: e 89 SER cc_start: 0.8521 (OUTLIER) cc_final: 0.8021 (p) REVERT: e 172 LEU cc_start: 0.9411 (OUTLIER) cc_final: 0.9058 (mt) REVERT: e 174 THR cc_start: 0.9609 (m) cc_final: 0.9387 (p) REVERT: f 773 GLN cc_start: 0.9476 (mp10) cc_final: 0.9189 (mp10) outliers start: 80 outliers final: 48 residues processed: 370 average time/residue: 0.2276 time to fit residues: 139.3987 Evaluate side-chains 358 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 298 time to evaluate : 1.446 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 152 ASN Chi-restraints excluded: chain A residue 363 ARG Chi-restraints excluded: chain A residue 409 TYR Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 64 THR Chi-restraints excluded: chain B residue 288 ASP Chi-restraints excluded: chain B residue 407 VAL Chi-restraints excluded: chain B residue 428 GLU Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 85 LYS Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 168 GLN Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 16 ILE Chi-restraints excluded: chain D residue 21 GLN Chi-restraints excluded: chain D residue 142 GLU Chi-restraints excluded: chain E residue 59 MET Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 143 HIS Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 84 ILE Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 342 PHE Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 394 THR Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 441 ASP Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 595 THR Chi-restraints excluded: chain F residue 730 PHE Chi-restraints excluded: chain F residue 751 LYS Chi-restraints excluded: chain F residue 848 HIS Chi-restraints excluded: chain a residue 142 SER Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 409 TYR Chi-restraints excluded: chain b residue 214 SER Chi-restraints excluded: chain b residue 357 MET Chi-restraints excluded: chain b residue 470 THR Chi-restraints excluded: chain b residue 488 GLN Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 174 LEU Chi-restraints excluded: chain d residue 172 LEU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 184 LEU Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 LEU Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain e residue 172 LEU Chi-restraints excluded: chain f residue 667 MET Chi-restraints excluded: chain f residue 736 VAL Chi-restraints excluded: chain f residue 767 ILE Chi-restraints excluded: chain f residue 769 THR Chi-restraints excluded: chain f residue 820 LEU Chi-restraints excluded: chain f residue 848 HIS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 38 optimal weight: 1.9990 chunk 209 optimal weight: 4.9990 chunk 292 optimal weight: 3.9990 chunk 188 optimal weight: 1.9990 chunk 8 optimal weight: 3.9990 chunk 231 optimal weight: 0.9980 chunk 14 optimal weight: 1.9990 chunk 113 optimal weight: 1.9990 chunk 413 optimal weight: 0.1980 chunk 76 optimal weight: 2.9990 chunk 265 optimal weight: 8.9990 overall best weight: 1.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... F 119 HIS ** F 614 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.079593 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.3057 r_free = 0.3057 target = 0.051264 restraints weight = 228943.949| |-----------------------------------------------------------------------------| r_work (start): 0.2918 rms_B_bonded: 5.25 r_work (final): 0.2918 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2966 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2966 r_free = 0.2966 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2966 r_free = 0.2966 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2966 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8531 moved from start: 0.2081 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 40288 Z= 0.152 Angle : 0.552 14.400 54991 Z= 0.287 Chirality : 0.039 0.204 6102 Planarity : 0.003 0.060 6544 Dihedral : 17.118 77.964 6467 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 2.16 % Allowed : 20.96 % Favored : 76.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.73 (0.13), residues: 4461 helix: 2.73 (0.12), residues: 1783 sheet: 0.72 (0.19), residues: 772 loop : -0.20 (0.14), residues: 1906 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG e 153 TYR 0.020 0.001 TYR f 801 PHE 0.042 0.001 PHE d 111 TRP 0.040 0.001 TRP d 24 HIS 0.005 0.001 HIS F 282 Details of bonding type rmsd/Z covalent geometry : bond 0.00338 / 0.15 (40287) covalent geometry : angle 0.55248 / 0.29 (54991) hydrogen bonds : bond 0.03406 / 2.19 ( 1987) hydrogen bonds : angle 4.19946 / 2.98 ( 5519) Misc. bond : bond 0.00055 / 0.03 ( 1) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 391 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 87 poor density : 304 time to evaluate : 1.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 409 TYR cc_start: 0.8518 (OUTLIER) cc_final: 0.6974 (t80) REVERT: B 20 MET cc_start: 0.7715 (tpp) cc_final: 0.6667 (tpp) REVERT: B 288 ASP cc_start: 0.8646 (OUTLIER) cc_final: 0.8302 (t0) REVERT: B 502 ARG cc_start: 0.8151 (mmm160) cc_final: 0.7929 (mmm160) REVERT: C 63 LYS cc_start: 0.8876 (tppt) cc_final: 0.8664 (ttpp) REVERT: C 98 ASP cc_start: 0.8684 (OUTLIER) cc_final: 0.8406 (m-30) REVERT: D 3 ARG cc_start: 0.8342 (ptm160) cc_final: 0.7375 (ptt180) REVERT: D 10 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8434 (tp) REVERT: D 21 GLN cc_start: 0.8218 (OUTLIER) cc_final: 0.7928 (tm-30) REVERT: D 52 ILE cc_start: 0.8758 (tt) cc_final: 0.8534 (pt) REVERT: D 71 ARG cc_start: 0.9125 (mtp-110) cc_final: 0.8817 (mtt-85) REVERT: D 192 ARG cc_start: 0.9267 (mpt180) cc_final: 0.8634 (mmm160) REVERT: E 103 ASP cc_start: 0.8782 (t0) cc_final: 0.8325 (t0) REVERT: F 44 ASP cc_start: 0.9221 (t70) cc_final: 0.8965 (t70) REVERT: F 95 GLU cc_start: 0.8838 (tt0) cc_final: 0.8582 (tt0) REVERT: F 263 MET cc_start: 0.8336 (mmp) cc_final: 0.7897 (mmm) REVERT: F 279 MET cc_start: 0.8064 (mmm) cc_final: 0.7637 (mmm) REVERT: F 746 MET cc_start: 0.8071 (ttm) cc_final: 0.7550 (ttm) REVERT: F 848 HIS cc_start: 0.8863 (OUTLIER) cc_final: 0.8573 (t-90) REVERT: a 134 MET cc_start: 0.9267 (tmm) cc_final: 0.9044 (tmm) REVERT: a 142 SER cc_start: 0.8250 (OUTLIER) cc_final: 0.7871 (p) REVERT: b 84 MET cc_start: 0.8460 (ptp) cc_final: 0.8103 (pmm) REVERT: c 219 MET cc_start: 0.8489 (mtm) cc_final: 0.8138 (mtm) REVERT: d 46 THR cc_start: 0.8991 (p) cc_final: 0.8690 (t) REVERT: d 54 GLN cc_start: 0.9379 (tm-30) cc_final: 0.9116 (tm-30) REVERT: d 138 GLN cc_start: 0.9034 (tm-30) cc_final: 0.8795 (pp30) REVERT: d 161 ARG cc_start: 0.9027 (ttp-110) cc_final: 0.8700 (ttp-110) REVERT: e 20 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8748 (pt) REVERT: e 89 SER cc_start: 0.8543 (OUTLIER) cc_final: 0.8036 (p) REVERT: e 172 LEU cc_start: 0.9386 (mt) cc_final: 0.9031 (mt) REVERT: e 174 THR cc_start: 0.9618 (m) cc_final: 0.9399 (p) REVERT: f 773 GLN cc_start: 0.9500 (mp10) cc_final: 0.9215 (mp10) REVERT: f 812 MET cc_start: 0.8433 (ppp) cc_final: 0.8228 (ppp) REVERT: f 823 TYR cc_start: 0.7811 (m-80) cc_final: 0.7552 (m-80) REVERT: f 834 GLU cc_start: 0.9333 (pm20) cc_final: 0.9048 (tm-30) outliers start: 87 outliers final: 59 residues processed: 373 average time/residue: 0.2418 time to fit residues: 148.8062 Evaluate side-chains 357 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 289 time to evaluate : 1.510 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 152 ASN Chi-restraints excluded: chain A residue 409 TYR Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 288 ASP Chi-restraints excluded: chain B residue 407 VAL Chi-restraints excluded: chain B residue 428 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 85 LYS Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 168 GLN Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 16 ILE Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 21 GLN Chi-restraints excluded: chain D residue 142 GLU Chi-restraints excluded: chain E residue 59 MET Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 143 HIS Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 342 PHE Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 394 THR Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 595 THR Chi-restraints excluded: chain F residue 730 PHE Chi-restraints excluded: chain F residue 751 LYS Chi-restraints excluded: chain F residue 765 TYR Chi-restraints excluded: chain F residue 848 HIS Chi-restraints excluded: chain a residue 142 SER Chi-restraints excluded: chain a residue 219 ASP Chi-restraints excluded: chain a residue 246 VAL Chi-restraints excluded: chain a residue 281 LEU Chi-restraints excluded: chain a residue 293 ASN Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 380 THR Chi-restraints excluded: chain a residue 409 TYR Chi-restraints excluded: chain a residue 475 SER Chi-restraints excluded: chain b residue 21 SER Chi-restraints excluded: chain b residue 252 THR Chi-restraints excluded: chain b residue 256 ASN Chi-restraints excluded: chain b residue 470 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 174 LEU Chi-restraints excluded: chain c residue 214 LEU Chi-restraints excluded: chain c residue 216 ASP Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 172 LEU Chi-restraints excluded: chain d residue 184 LEU Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 LEU Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain f residue 667 MET Chi-restraints excluded: chain f residue 736 VAL Chi-restraints excluded: chain f residue 767 ILE Chi-restraints excluded: chain f residue 769 THR Chi-restraints excluded: chain f residue 820 LEU Chi-restraints excluded: chain f residue 848 HIS Chi-restraints excluded: chain f residue 895 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 16 optimal weight: 8.9990 chunk 305 optimal weight: 1.9990 chunk 362 optimal weight: 1.9990 chunk 225 optimal weight: 10.0000 chunk 142 optimal weight: 0.9980 chunk 363 optimal weight: 0.9990 chunk 58 optimal weight: 2.9990 chunk 424 optimal weight: 0.8980 chunk 391 optimal weight: 2.9990 chunk 137 optimal weight: 4.9990 chunk 21 optimal weight: 5.9990 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 243 HIS ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 119 HIS ** F 614 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 22 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3724 r_free = 0.3724 target = 0.079349 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.3060 r_free = 0.3060 target = 0.051324 restraints weight = 214370.849| |-----------------------------------------------------------------------------| r_work (start): 0.2918 rms_B_bonded: 5.05 r_work (final): 0.2918 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2968 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2968 r_free = 0.2968 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2968 r_free = 0.2968 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2968 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8520 moved from start: 0.2189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 40288 Z= 0.149 Angle : 0.556 12.101 54991 Z= 0.288 Chirality : 0.039 0.206 6102 Planarity : 0.003 0.060 6544 Dihedral : 17.147 77.637 6467 Min Nonbonded Distance : 2.432 Molprobity Statistics. All-atom Clashscore : 5.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 1.96 % Allowed : 21.63 % Favored : 76.41 % 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 are not related in a simple way. whole: 1.72 (0.13), residues: 4461 helix: 2.71 (0.13), residues: 1793 sheet: 0.72 (0.19), residues: 772 loop : -0.20 (0.14), residues: 1896 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.000 ARG e 153 TYR 0.022 0.001 TYR f 801 PHE 0.027 0.001 PHE d 111 TRP 0.036 0.001 TRP d 24 HIS 0.006 0.001 HIS F 282 Details of bonding type rmsd/Z covalent geometry : bond 0.00333 / 0.15 (40287) covalent geometry : angle 0.55619 / 0.29 (54991) hydrogen bonds : bond 0.03402 / 2.19 ( 1987) hydrogen bonds : angle 4.18332 / 2.98 ( 5519) Misc. bond : bond 0.00054 / 0.03 ( 1) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 372 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 293 time to evaluate : 1.427 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 363 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.7643 (ttt-90) REVERT: A 409 TYR cc_start: 0.8546 (OUTLIER) cc_final: 0.6917 (t80) REVERT: B 20 MET cc_start: 0.7771 (tpp) cc_final: 0.6634 (tpp) REVERT: B 288 ASP cc_start: 0.8651 (OUTLIER) cc_final: 0.8319 (t0) REVERT: B 502 ARG cc_start: 0.8160 (mmm160) cc_final: 0.7824 (mmp80) REVERT: C 98 ASP cc_start: 0.8699 (OUTLIER) cc_final: 0.8434 (m-30) REVERT: D 3 ARG cc_start: 0.8400 (ptm160) cc_final: 0.7329 (ptm160) REVERT: D 10 LEU cc_start: 0.8725 (OUTLIER) cc_final: 0.8444 (tp) REVERT: D 21 GLN cc_start: 0.8246 (OUTLIER) cc_final: 0.7786 (tm-30) REVERT: D 52 ILE cc_start: 0.8803 (tt) cc_final: 0.8587 (pt) REVERT: D 61 MET cc_start: 0.8003 (ttm) cc_final: 0.7751 (ttm) REVERT: D 71 ARG cc_start: 0.9139 (mtp-110) cc_final: 0.8834 (mtt-85) REVERT: D 192 ARG cc_start: 0.9281 (mpt180) cc_final: 0.8638 (mmm160) REVERT: E 103 ASP cc_start: 0.8841 (t0) cc_final: 0.8402 (t0) REVERT: E 175 ASP cc_start: 0.9290 (OUTLIER) cc_final: 0.8915 (p0) REVERT: F 44 ASP cc_start: 0.9229 (t70) cc_final: 0.8910 (t70) REVERT: F 95 GLU cc_start: 0.8835 (tt0) cc_final: 0.8566 (tt0) REVERT: F 263 MET cc_start: 0.8302 (mmp) cc_final: 0.7906 (mmm) REVERT: F 279 MET cc_start: 0.8080 (mmm) cc_final: 0.7669 (mmm) REVERT: F 445 GLU cc_start: 0.8555 (mt-10) cc_final: 0.8292 (pt0) REVERT: F 569 MET cc_start: 0.9312 (mtp) cc_final: 0.8465 (mmm) REVERT: F 746 MET cc_start: 0.8050 (ttm) cc_final: 0.7517 (ttt) REVERT: F 848 HIS cc_start: 0.8870 (OUTLIER) cc_final: 0.8575 (t-90) REVERT: a 134 MET cc_start: 0.9262 (tmm) cc_final: 0.8916 (tmm) REVERT: a 142 SER cc_start: 0.8238 (OUTLIER) cc_final: 0.7863 (p) REVERT: b 84 MET cc_start: 0.8503 (ptp) cc_final: 0.8042 (pmm) REVERT: c 219 MET cc_start: 0.8486 (mtm) cc_final: 0.8095 (mtm) REVERT: d 46 THR cc_start: 0.8931 (p) cc_final: 0.8632 (t) REVERT: d 54 GLN cc_start: 0.9381 (tm-30) cc_final: 0.9109 (tm-30) REVERT: d 161 ARG cc_start: 0.8995 (ttp-110) cc_final: 0.8789 (ttp-110) REVERT: e 20 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8712 (pt) REVERT: e 89 SER cc_start: 0.8540 (OUTLIER) cc_final: 0.8041 (p) REVERT: e 172 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9043 (mt) REVERT: e 174 THR cc_start: 0.9625 (m) cc_final: 0.9407 (p) REVERT: f 773 GLN cc_start: 0.9522 (mp10) cc_final: 0.9236 (mp10) REVERT: f 823 TYR cc_start: 0.7878 (m-80) cc_final: 0.7532 (m-80) outliers start: 79 outliers final: 56 residues processed: 358 average time/residue: 0.2375 time to fit residues: 139.7907 Evaluate side-chains 358 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 290 time to evaluate : 1.544 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 152 ASN Chi-restraints excluded: chain A residue 363 ARG Chi-restraints excluded: chain A residue 409 TYR Chi-restraints excluded: chain B residue 288 ASP Chi-restraints excluded: chain B residue 407 VAL Chi-restraints excluded: chain B residue 428 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 85 LYS Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 168 GLN Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 16 ILE Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 21 GLN Chi-restraints excluded: chain D residue 142 GLU Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 143 HIS Chi-restraints excluded: chain E residue 175 ASP Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 119 HIS Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 342 PHE Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 394 THR Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 595 THR Chi-restraints excluded: chain F residue 730 PHE Chi-restraints excluded: chain F residue 742 PHE Chi-restraints excluded: chain F residue 751 LYS Chi-restraints excluded: chain F residue 765 TYR Chi-restraints excluded: chain F residue 848 HIS Chi-restraints excluded: chain a residue 142 SER Chi-restraints excluded: chain a residue 246 VAL Chi-restraints excluded: chain a residue 281 LEU Chi-restraints excluded: chain a residue 293 ASN Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 380 THR Chi-restraints excluded: chain a residue 409 TYR Chi-restraints excluded: chain a residue 475 SER Chi-restraints excluded: chain b residue 21 SER Chi-restraints excluded: chain b residue 256 ASN Chi-restraints excluded: chain b residue 357 MET Chi-restraints excluded: chain b residue 470 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 174 LEU Chi-restraints excluded: chain c residue 188 SER Chi-restraints excluded: chain c residue 214 LEU Chi-restraints excluded: chain c residue 216 ASP Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 172 LEU Chi-restraints excluded: chain d residue 184 LEU Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 LEU Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain e residue 172 LEU Chi-restraints excluded: chain f residue 667 MET Chi-restraints excluded: chain f residue 736 VAL Chi-restraints excluded: chain f residue 767 ILE Chi-restraints excluded: chain f residue 820 LEU Chi-restraints excluded: chain f residue 848 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 282 optimal weight: 5.9990 chunk 140 optimal weight: 3.9990 chunk 178 optimal weight: 0.9980 chunk 37 optimal weight: 4.9990 chunk 134 optimal weight: 7.9990 chunk 137 optimal weight: 9.9990 chunk 374 optimal weight: 3.9990 chunk 266 optimal weight: 10.0000 chunk 315 optimal weight: 0.0570 chunk 395 optimal weight: 8.9990 chunk 173 optimal weight: 0.7980 overall best weight: 1.9702 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 158 ASN b 22 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3712 r_free = 0.3712 target = 0.078764 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.3032 r_free = 0.3032 target = 0.050304 restraints weight = 212736.198| |-----------------------------------------------------------------------------| r_work (start): 0.2895 rms_B_bonded: 5.10 r_work (final): 0.2895 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2943 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2943 r_free = 0.2943 target_work(ls_wunit_k1) = 0.048 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2943 r_free = 0.2943 target_work(ls_wunit_k1) = 0.048 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2943 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8554 moved from start: 0.2316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 40288 Z= 0.190 Angle : 0.576 13.136 54991 Z= 0.297 Chirality : 0.040 0.215 6102 Planarity : 0.003 0.061 6544 Dihedral : 17.212 77.249 6467 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 5.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 2.03 % Allowed : 21.86 % Favored : 76.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.68 (0.13), residues: 4461 helix: 2.66 (0.13), residues: 1795 sheet: 0.69 (0.19), residues: 774 loop : -0.21 (0.14), residues: 1892 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG e 153 TYR 0.020 0.001 TYR f 801 PHE 0.026 0.001 PHE b 107 TRP 0.020 0.001 TRP d 24 HIS 0.039 0.001 HIS F 119 Details of bonding type rmsd/Z covalent geometry : bond 0.00428 / 0.19 (40287) covalent geometry : angle 0.57599 / 0.30 (54991) hydrogen bonds : bond 0.03492 / 2.25 ( 1987) hydrogen bonds : angle 4.22497 / 3.01 ( 5519) Misc. bond : bond 0.00068 / 0.04 ( 1) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 372 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 290 time to evaluate : 1.505 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 363 ARG cc_start: 0.8638 (OUTLIER) cc_final: 0.7725 (ttt-90) REVERT: A 409 TYR cc_start: 0.8612 (OUTLIER) cc_final: 0.6936 (t80) REVERT: A 453 MET cc_start: 0.8678 (tpp) cc_final: 0.8477 (mmm) REVERT: B 20 MET cc_start: 0.7810 (tpp) cc_final: 0.6685 (tpp) REVERT: B 148 ASP cc_start: 0.9448 (m-30) cc_final: 0.9050 (p0) REVERT: B 288 ASP cc_start: 0.8663 (OUTLIER) cc_final: 0.8329 (t0) REVERT: B 502 ARG cc_start: 0.8172 (mmm160) cc_final: 0.7856 (mmm160) REVERT: C 98 ASP cc_start: 0.8697 (OUTLIER) cc_final: 0.8405 (m-30) REVERT: D 3 ARG cc_start: 0.8512 (ptm160) cc_final: 0.7455 (ptm160) REVERT: D 10 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8466 (tp) REVERT: D 21 GLN cc_start: 0.8256 (OUTLIER) cc_final: 0.7800 (tm-30) REVERT: D 52 ILE cc_start: 0.8816 (tt) cc_final: 0.8597 (pt) REVERT: D 71 ARG cc_start: 0.9136 (mtp-110) cc_final: 0.8838 (mtt-85) REVERT: D 192 ARG cc_start: 0.9285 (mpt180) cc_final: 0.8643 (mmm160) REVERT: E 54 GLN cc_start: 0.9429 (tm-30) cc_final: 0.9136 (tm-30) REVERT: E 103 ASP cc_start: 0.8914 (t0) cc_final: 0.8503 (t0) REVERT: E 175 ASP cc_start: 0.9307 (OUTLIER) cc_final: 0.8938 (p0) REVERT: F 44 ASP cc_start: 0.9232 (t70) cc_final: 0.8922 (t70) REVERT: F 95 GLU cc_start: 0.8836 (tt0) cc_final: 0.8572 (tt0) REVERT: F 263 MET cc_start: 0.8327 (mmp) cc_final: 0.7943 (mmm) REVERT: F 279 MET cc_start: 0.8092 (mmm) cc_final: 0.7606 (mmm) REVERT: F 445 GLU cc_start: 0.8502 (mt-10) cc_final: 0.8252 (pt0) REVERT: F 746 MET cc_start: 0.8036 (ttm) cc_final: 0.7505 (ttt) REVERT: F 848 HIS cc_start: 0.8890 (OUTLIER) cc_final: 0.8576 (t-90) REVERT: a 134 MET cc_start: 0.9282 (tmm) cc_final: 0.8929 (tmm) REVERT: a 142 SER cc_start: 0.8293 (OUTLIER) cc_final: 0.7899 (p) REVERT: c 219 MET cc_start: 0.8491 (mtm) cc_final: 0.8111 (mtm) REVERT: d 46 THR cc_start: 0.8967 (p) cc_final: 0.8675 (t) REVERT: d 54 GLN cc_start: 0.9388 (tm-30) cc_final: 0.9111 (tm-30) REVERT: e 20 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8723 (pt) REVERT: e 89 SER cc_start: 0.8560 (OUTLIER) cc_final: 0.8059 (p) REVERT: e 172 LEU cc_start: 0.9395 (OUTLIER) cc_final: 0.9034 (mt) REVERT: e 174 THR cc_start: 0.9634 (m) cc_final: 0.9416 (p) REVERT: f 773 GLN cc_start: 0.9533 (mp10) cc_final: 0.9250 (mp10) REVERT: f 823 TYR cc_start: 0.8011 (m-80) cc_final: 0.7691 (m-80) outliers start: 82 outliers final: 58 residues processed: 357 average time/residue: 0.2254 time to fit residues: 132.3585 Evaluate side-chains 354 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 284 time to evaluate : 1.026 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 152 ASN Chi-restraints excluded: chain A residue 363 ARG Chi-restraints excluded: chain A residue 409 TYR Chi-restraints excluded: chain B residue 40 MET Chi-restraints excluded: chain B residue 288 ASP Chi-restraints excluded: chain B residue 407 VAL Chi-restraints excluded: chain B residue 428 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 168 GLN Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 16 ILE Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 21 GLN Chi-restraints excluded: chain D residue 142 GLU Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 143 HIS Chi-restraints excluded: chain E residue 175 ASP Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 342 PHE Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 394 THR Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 456 SER Chi-restraints excluded: chain F residue 595 THR Chi-restraints excluded: chain F residue 730 PHE Chi-restraints excluded: chain F residue 742 PHE Chi-restraints excluded: chain F residue 751 LYS Chi-restraints excluded: chain F residue 765 TYR Chi-restraints excluded: chain F residue 848 HIS Chi-restraints excluded: chain a residue 142 SER Chi-restraints excluded: chain a residue 219 ASP Chi-restraints excluded: chain a residue 246 VAL Chi-restraints excluded: chain a residue 281 LEU Chi-restraints excluded: chain a residue 293 ASN Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 380 THR Chi-restraints excluded: chain a residue 409 TYR Chi-restraints excluded: chain a residue 475 SER Chi-restraints excluded: chain b residue 21 SER Chi-restraints excluded: chain b residue 357 MET Chi-restraints excluded: chain b residue 470 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 174 LEU Chi-restraints excluded: chain c residue 188 SER Chi-restraints excluded: chain c residue 214 LEU Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 172 LEU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 177 TYR Chi-restraints excluded: chain d residue 184 LEU Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 LEU Chi-restraints excluded: chain e residue 89 SER Chi-restraints excluded: chain e residue 128 CYS Chi-restraints excluded: chain e residue 172 LEU Chi-restraints excluded: chain f residue 667 MET Chi-restraints excluded: chain f residue 736 VAL Chi-restraints excluded: chain f residue 767 ILE Chi-restraints excluded: chain f residue 820 LEU Chi-restraints excluded: chain f residue 848 HIS Chi-restraints excluded: chain f residue 895 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 133 optimal weight: 10.0000 chunk 353 optimal weight: 4.9990 chunk 364 optimal weight: 0.7980 chunk 174 optimal weight: 0.9980 chunk 144 optimal weight: 2.9990 chunk 42 optimal weight: 6.9990 chunk 203 optimal weight: 0.0060 chunk 155 optimal weight: 0.8980 chunk 286 optimal weight: 2.9990 chunk 213 optimal weight: 7.9990 chunk 59 optimal weight: 7.9990 overall best weight: 1.1398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3722 r_free = 0.3722 target = 0.079134 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3051 r_free = 0.3051 target = 0.050942 restraints weight = 204268.636| |-----------------------------------------------------------------------------| r_work (start): 0.2913 rms_B_bonded: 4.99 r_work (final): 0.2913 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2963 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2963 r_free = 0.2963 target_work(ls_wunit_k1) = 0.048 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2963 r_free = 0.2963 target_work(ls_wunit_k1) = 0.048 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2963 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8540 moved from start: 0.2352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 40288 Z= 0.137 Angle : 0.563 13.904 54991 Z= 0.290 Chirality : 0.039 0.222 6102 Planarity : 0.003 0.060 6544 Dihedral : 17.207 77.357 6467 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 5.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 1.71 % Allowed : 22.30 % Favored : 75.99 % 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 are not related in a simple way. whole: 1.67 (0.13), residues: 4461 helix: 2.64 (0.13), residues: 1795 sheet: 0.69 (0.19), residues: 770 loop : -0.21 (0.14), residues: 1896 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.000 ARG e 153 TYR 0.021 0.001 TYR f 801 PHE 0.027 0.001 PHE b 107 TRP 0.020 0.001 TRP d 24 HIS 0.005 0.001 HIS F 282 Details of bonding type rmsd/Z covalent geometry : bond 0.00302 / 0.14 (40287) covalent geometry : angle 0.56308 / 0.29 (54991) hydrogen bonds : bond 0.03391 / 2.19 ( 1987) hydrogen bonds : angle 4.18555 / 2.98 ( 5519) Misc. bond : bond 0.00048 / 0.03 ( 1) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 359 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 290 time to evaluate : 1.566 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 409 TYR cc_start: 0.8581 (OUTLIER) cc_final: 0.6818 (t80) REVERT: B 20 MET cc_start: 0.7770 (tpp) cc_final: 0.6584 (tpp) REVERT: B 148 ASP cc_start: 0.9445 (m-30) cc_final: 0.9040 (p0) REVERT: B 288 ASP cc_start: 0.8670 (OUTLIER) cc_final: 0.8346 (t0) REVERT: B 502 ARG cc_start: 0.8171 (mmm160) cc_final: 0.7838 (mmm160) REVERT: C 98 ASP cc_start: 0.8687 (OUTLIER) cc_final: 0.8464 (m-30) REVERT: D 3 ARG cc_start: 0.8514 (ptm160) cc_final: 0.7666 (ptt180) REVERT: D 10 LEU cc_start: 0.8736 (OUTLIER) cc_final: 0.8447 (tp) REVERT: D 21 GLN cc_start: 0.8294 (OUTLIER) cc_final: 0.7995 (tm-30) REVERT: D 52 ILE cc_start: 0.8856 (tt) cc_final: 0.8643 (pt) REVERT: D 71 ARG cc_start: 0.9120 (mtp-110) cc_final: 0.8817 (mtt-85) REVERT: D 192 ARG cc_start: 0.9282 (mpt180) cc_final: 0.8629 (mmm160) REVERT: E 103 ASP cc_start: 0.8924 (t0) cc_final: 0.8494 (t0) REVERT: E 175 ASP cc_start: 0.9281 (OUTLIER) cc_final: 0.8901 (p0) REVERT: F 44 ASP cc_start: 0.9219 (t70) cc_final: 0.8903 (t70) REVERT: F 95 GLU cc_start: 0.8835 (tt0) cc_final: 0.8566 (tt0) REVERT: F 271 GLU cc_start: 0.8005 (pp20) cc_final: 0.7685 (pp20) REVERT: F 279 MET cc_start: 0.8078 (mmm) cc_final: 0.7608 (mmm) REVERT: F 569 MET cc_start: 0.9289 (mtp) cc_final: 0.8494 (mmm) REVERT: F 746 MET cc_start: 0.8019 (ttm) cc_final: 0.7468 (ttt) REVERT: F 848 HIS cc_start: 0.8881 (OUTLIER) cc_final: 0.8587 (t-90) REVERT: a 142 SER cc_start: 0.8220 (OUTLIER) cc_final: 0.7831 (p) REVERT: a 462 MET cc_start: 0.9081 (tpp) cc_final: 0.8861 (tpp) REVERT: b 84 MET cc_start: 0.8541 (ptp) cc_final: 0.8309 (pmm) REVERT: c 219 MET cc_start: 0.8486 (mtm) cc_final: 0.8104 (mtm) REVERT: d 46 THR cc_start: 0.8949 (p) cc_final: 0.8663 (t) REVERT: d 54 GLN cc_start: 0.9384 (tm-30) cc_final: 0.9106 (tm-30) REVERT: d 138 GLN cc_start: 0.9036 (tm-30) cc_final: 0.8822 (pp30) REVERT: e 20 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8741 (pt) REVERT: e 172 LEU cc_start: 0.9400 (mt) cc_final: 0.9043 (mt) REVERT: e 174 THR cc_start: 0.9632 (m) cc_final: 0.9416 (p) REVERT: f 773 GLN cc_start: 0.9532 (mp10) cc_final: 0.9242 (mp10) REVERT: f 823 TYR cc_start: 0.7985 (m-80) cc_final: 0.7647 (m-80) outliers start: 69 outliers final: 55 residues processed: 348 average time/residue: 0.2266 time to fit residues: 130.4587 Evaluate side-chains 350 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 286 time to evaluate : 1.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 152 ASN Chi-restraints excluded: chain A residue 409 TYR Chi-restraints excluded: chain B residue 237 PHE Chi-restraints excluded: chain B residue 288 ASP Chi-restraints excluded: chain B residue 407 VAL Chi-restraints excluded: chain B residue 428 GLU Chi-restraints excluded: chain B residue 466 LYS Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 168 GLN Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 16 ILE Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 21 GLN Chi-restraints excluded: chain D residue 142 GLU Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 143 HIS Chi-restraints excluded: chain E residue 175 ASP Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 342 PHE Chi-restraints excluded: chain F residue 394 THR Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 595 THR Chi-restraints excluded: chain F residue 730 PHE Chi-restraints excluded: chain F residue 742 PHE Chi-restraints excluded: chain F residue 751 LYS Chi-restraints excluded: chain F residue 765 TYR Chi-restraints excluded: chain F residue 848 HIS Chi-restraints excluded: chain a residue 142 SER Chi-restraints excluded: chain a residue 219 ASP Chi-restraints excluded: chain a residue 246 VAL Chi-restraints excluded: chain a residue 281 LEU Chi-restraints excluded: chain a residue 293 ASN Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 380 THR Chi-restraints excluded: chain a residue 409 TYR Chi-restraints excluded: chain a residue 475 SER Chi-restraints excluded: chain b residue 21 SER Chi-restraints excluded: chain b residue 357 MET Chi-restraints excluded: chain b residue 470 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 170 SER Chi-restraints excluded: chain c residue 174 LEU Chi-restraints excluded: chain c residue 188 SER Chi-restraints excluded: chain c residue 214 LEU Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 172 LEU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 184 LEU Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 LEU Chi-restraints excluded: chain f residue 667 MET Chi-restraints excluded: chain f residue 736 VAL Chi-restraints excluded: chain f residue 767 ILE Chi-restraints excluded: chain f residue 820 LEU Chi-restraints excluded: chain f residue 848 HIS Chi-restraints excluded: chain f residue 895 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 31 optimal weight: 0.8980 chunk 320 optimal weight: 1.9990 chunk 405 optimal weight: 2.9990 chunk 37 optimal weight: 4.9990 chunk 219 optimal weight: 0.9990 chunk 387 optimal weight: 7.9990 chunk 312 optimal weight: 0.6980 chunk 357 optimal weight: 0.6980 chunk 96 optimal weight: 6.9990 chunk 305 optimal weight: 0.9980 chunk 220 optimal weight: 0.0980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 215 GLN ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 50 HIS b 22 ASN b 43 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3733 r_free = 0.3733 target = 0.079662 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3066 r_free = 0.3066 target = 0.051355 restraints weight = 235359.317| |-----------------------------------------------------------------------------| r_work (start): 0.2968 rms_B_bonded: 5.32 r_work (final): 0.2968 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2970 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2970 r_free = 0.2970 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2970 r_free = 0.2970 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2970 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8558 moved from start: 0.2393 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.066 40288 Z= 0.115 Angle : 0.564 14.728 54991 Z= 0.290 Chirality : 0.039 0.233 6102 Planarity : 0.003 0.058 6544 Dihedral : 17.180 78.983 6467 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 5.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 1.56 % Allowed : 22.43 % Favored : 76.01 % 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 are not related in a simple way. whole: 1.66 (0.13), residues: 4461 helix: 2.65 (0.13), residues: 1793 sheet: 0.67 (0.19), residues: 769 loop : -0.21 (0.14), residues: 1899 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG e 153 TYR 0.022 0.001 TYR f 801 PHE 0.028 0.001 PHE b 107 TRP 0.021 0.001 TRP d 24 HIS 0.004 0.000 HIS F 265 Details of bonding type rmsd/Z covalent geometry : bond 0.00248 / 0.12 (40287) covalent geometry : angle 0.56392 / 0.29 (54991) hydrogen bonds : bond 0.03294 / 2.13 ( 1987) hydrogen bonds : angle 4.13902 / 2.95 ( 5519) Misc. bond : bond 0.00037 / 0.02 ( 1) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8922 Ramachandran restraints generated. 4461 Oldfield, 0 Emsley, 4461 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 364 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 301 time to evaluate : 1.212 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 409 TYR cc_start: 0.8583 (OUTLIER) cc_final: 0.6828 (t80) REVERT: B 20 MET cc_start: 0.7796 (tpp) cc_final: 0.6572 (tpp) REVERT: B 148 ASP cc_start: 0.9419 (m-30) cc_final: 0.9016 (p0) REVERT: B 288 ASP cc_start: 0.8669 (OUTLIER) cc_final: 0.8342 (t0) REVERT: B 389 MET cc_start: 0.9136 (mtt) cc_final: 0.8922 (mtt) REVERT: B 502 ARG cc_start: 0.8169 (mmm160) cc_final: 0.7831 (mmm160) REVERT: C 98 ASP cc_start: 0.8682 (OUTLIER) cc_final: 0.8465 (m-30) REVERT: C 219 MET cc_start: 0.9141 (mtp) cc_final: 0.8836 (mtp) REVERT: D 3 ARG cc_start: 0.8541 (ptm160) cc_final: 0.7499 (ptm160) REVERT: D 10 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8425 (tp) REVERT: D 21 GLN cc_start: 0.8292 (OUTLIER) cc_final: 0.7817 (tm-30) REVERT: D 52 ILE cc_start: 0.8858 (tt) cc_final: 0.8636 (pt) REVERT: D 71 ARG cc_start: 0.9103 (mtp-110) cc_final: 0.8782 (mtt-85) REVERT: D 192 ARG cc_start: 0.9298 (mpt180) cc_final: 0.8642 (mmm160) REVERT: E 103 ASP cc_start: 0.8952 (t0) cc_final: 0.8543 (t0) REVERT: E 175 ASP cc_start: 0.9270 (OUTLIER) cc_final: 0.8879 (p0) REVERT: F 44 ASP cc_start: 0.9193 (t70) cc_final: 0.8938 (t70) REVERT: F 95 GLU cc_start: 0.8840 (tt0) cc_final: 0.8563 (tt0) REVERT: F 263 MET cc_start: 0.7921 (mmt) cc_final: 0.7620 (mmt) REVERT: F 271 GLU cc_start: 0.8299 (pp20) cc_final: 0.8023 (pp20) REVERT: F 279 MET cc_start: 0.8051 (mmm) cc_final: 0.7581 (mmm) REVERT: F 569 MET cc_start: 0.9271 (mtp) cc_final: 0.8478 (mmm) REVERT: F 746 MET cc_start: 0.7999 (ttm) cc_final: 0.7441 (ttt) REVERT: F 848 HIS cc_start: 0.8848 (OUTLIER) cc_final: 0.8579 (t-90) REVERT: a 134 MET cc_start: 0.9351 (tmm) cc_final: 0.9107 (tmm) REVERT: a 142 SER cc_start: 0.8280 (OUTLIER) cc_final: 0.7919 (p) REVERT: b 84 MET cc_start: 0.8589 (ptp) cc_final: 0.8375 (pmm) REVERT: c 219 MET cc_start: 0.8502 (mtm) cc_final: 0.8121 (mtm) REVERT: d 46 THR cc_start: 0.8943 (p) cc_final: 0.8652 (t) REVERT: d 54 GLN cc_start: 0.9400 (tm-30) cc_final: 0.9123 (tm-30) REVERT: d 138 GLN cc_start: 0.9014 (tm-30) cc_final: 0.8774 (pp30) REVERT: e 20 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8757 (pt) REVERT: e 172 LEU cc_start: 0.9385 (mt) cc_final: 0.9019 (mt) REVERT: e 174 THR cc_start: 0.9623 (m) cc_final: 0.9397 (p) REVERT: f 773 GLN cc_start: 0.9532 (mp10) cc_final: 0.9246 (mp10) REVERT: f 823 TYR cc_start: 0.8038 (m-80) cc_final: 0.7737 (m-80) REVERT: f 834 GLU cc_start: 0.9363 (pm20) cc_final: 0.9039 (tm-30) outliers start: 63 outliers final: 49 residues processed: 353 average time/residue: 0.2311 time to fit residues: 135.2837 Evaluate side-chains 347 residues out of total 4027 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 289 time to evaluate : 1.497 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 142 SER Chi-restraints excluded: chain A residue 152 ASN Chi-restraints excluded: chain A residue 409 TYR Chi-restraints excluded: chain B residue 288 ASP Chi-restraints excluded: chain B residue 407 VAL Chi-restraints excluded: chain B residue 428 GLU Chi-restraints excluded: chain C residue 49 VAL Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 85 LYS Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 164 ILE Chi-restraints excluded: chain C residue 168 GLN Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 16 ILE Chi-restraints excluded: chain D residue 21 GLN Chi-restraints excluded: chain D residue 142 GLU Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 143 HIS Chi-restraints excluded: chain E residue 175 ASP Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 342 PHE Chi-restraints excluded: chain F residue 410 THR Chi-restraints excluded: chain F residue 595 THR Chi-restraints excluded: chain F residue 742 PHE Chi-restraints excluded: chain F residue 751 LYS Chi-restraints excluded: chain F residue 765 TYR Chi-restraints excluded: chain F residue 848 HIS Chi-restraints excluded: chain a residue 142 SER Chi-restraints excluded: chain a residue 219 ASP Chi-restraints excluded: chain a residue 246 VAL Chi-restraints excluded: chain a residue 281 LEU Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 380 THR Chi-restraints excluded: chain a residue 409 TYR Chi-restraints excluded: chain a residue 475 SER Chi-restraints excluded: chain b residue 21 SER Chi-restraints excluded: chain b residue 354 ARG Chi-restraints excluded: chain b residue 470 THR Chi-restraints excluded: chain c residue 18 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 170 SER Chi-restraints excluded: chain c residue 174 LEU Chi-restraints excluded: chain c residue 188 SER Chi-restraints excluded: chain c residue 214 LEU Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 172 LEU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain d residue 184 LEU Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 LEU Chi-restraints excluded: chain e residue 108 LEU Chi-restraints excluded: chain f residue 736 VAL Chi-restraints excluded: chain f residue 820 LEU Chi-restraints excluded: chain f residue 848 HIS Chi-restraints excluded: chain f residue 895 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 457 random chunks: chunk 389 optimal weight: 3.9990 chunk 295 optimal weight: 5.9990 chunk 146 optimal weight: 0.9990 chunk 398 optimal weight: 8.9990 chunk 396 optimal weight: 2.9990 chunk 21 optimal weight: 0.8980 chunk 308 optimal weight: 0.7980 chunk 429 optimal weight: 1.9990 chunk 148 optimal weight: 0.5980 chunk 86 optimal weight: 0.5980 chunk 221 optimal weight: 0.3980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.079806 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3078 r_free = 0.3078 target = 0.051838 restraints weight = 196702.391| |-----------------------------------------------------------------------------| r_work (start): 0.2980 rms_B_bonded: 4.92 r_work (final): 0.2980 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2977 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2977 r_free = 0.2977 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2977 r_free = 0.2977 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.33 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2977 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8549 moved from start: 0.2429 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.051 40288 Z= 0.114 Angle : 0.564 14.903 54991 Z= 0.290 Chirality : 0.039 0.227 6102 Planarity : 0.003 0.059 6544 Dihedral : 17.175 80.458 6467 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 5.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 1.56 % Allowed : 22.53 % Favored : 75.91 % 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 are not related in a simple way. whole: 1.66 (0.13), residues: 4461 helix: 2.64 (0.13), residues: 1794 sheet: 0.65 (0.19), residues: 773 loop : -0.19 (0.14), residues: 1894 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.000 ARG e 153 TYR 0.022 0.001 TYR f 801 PHE 0.027 0.001 PHE b 107 TRP 0.019 0.001 TRP d 24 HIS 0.003 0.000 HIS F 282 Details of bonding type rmsd/Z covalent geometry : bond 0.00244 / 0.11 (40287) covalent geometry : angle 0.56365 / 0.29 (54991) hydrogen bonds : bond 0.03255 / 2.11 ( 1987) hydrogen bonds : angle 4.11686 / 2.93 ( 5519) Misc. bond : bond 0.00026 / 0.01 ( 1) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12060.57 seconds wall clock time: 206 minutes 37.64 seconds (12397.64 seconds total)