Starting phenix.real_space_refine on Sun Jul 5 15:22:40 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9g44_51023/07_2026/9g44_51023.cif Found real_map, /net/cci-nas-00/data/ceres_data/9g44_51023/07_2026/9g44_51023.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9g44_51023/07_2026/9g44_51023.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9g44_51023/07_2026/9g44_51023.map" model { file = "/net/cci-nas-00/data/ceres_data/9g44_51023/07_2026/9g44_51023.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9g44_51023/07_2026/9g44_51023.cif" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 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: 6 Type Number sf(0) Gaussians P 135 5.49 5 Mg 2 5.21 5 S 86 5.16 5 C 17336 2.51 5 N 4792 2.21 5 O 5700 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 43 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 28051 Number of models: 1 Model: "" Number of chains: 13 Chain: "C" Number of atoms: 1345 Number of conformers: 1 Conformer: "" Number of residues, atoms: 169, 1345 Classifications: {'peptide': 169} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 162} Chain: "F" Number of atoms: 2507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 315, 2507 Classifications: {'peptide': 315} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 306} Chain: "G" Number of atoms: 2507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 315, 2507 Classifications: {'peptide': 315} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 306} Chain: "H" Number of atoms: 2503 Number of conformers: 1 Conformer: "" Number of residues, atoms: 315, 2503 Classifications: {'peptide': 315} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 306} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "I" Number of atoms: 2501 Number of conformers: 1 Conformer: "" Number of residues, atoms: 315, 2501 Classifications: {'peptide': 315} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 8, 'TRANS': 306} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "J" Number of atoms: 1275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 1275 Classifications: {'RNA': 60} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 11, 'rna3p_pur': 21, 'rna3p_pyr': 18} Link IDs: {'rna2p': 20, 'rna3p': 39} Chain: "K" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 34, 686 Classifications: {'DNA': 34} Link IDs: {'rna3p': 33} Chain: "L" Number of atoms: 850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 850 Classifications: {'DNA': 41} Link IDs: {'rna3p': 40} Chain: "B" Number of atoms: 2614 Number of conformers: 1 Conformer: "" Number of residues, atoms: 331, 2614 Classifications: {'peptide': 331} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 321} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "A" Number of atoms: 6565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 828, 6565 Classifications: {'peptide': 828} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 32, 'TRANS': 795} Chain breaks: 3 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'ASP:plan': 2, 'GLU:plan': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 14 Chain: "D" Number of atoms: 2241 Number of conformers: 1 Conformer: "" Number of residues, atoms: 281, 2241 Classifications: {'peptide': 281} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 272} Chain breaks: 4 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "E" Number of atoms: 2455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 308, 2455 Classifications: {'peptide': 308} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 8, 'TRANS': 299} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 6.24, per 1000 atoms: 0.22 Number of scatterers: 28051 At special positions: 0 Unit cell: (211.11, 129.27, 145.08, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 86 16.00 P 135 15.00 Mg 2 11.99 O 5700 8.00 N 4792 7.00 C 17336 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.65 Conformation dependent library (CDL) restraints added in 1.1 seconds 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5944 Finding SS restraints... Secondary structure from input PDB file: 114 helices and 49 sheets defined 34.8% alpha, 24.1% beta 41 base pairs and 63 stacking pairs defined. Time for finding SS restraints: 3.59 Creating SS restraints... Processing helix chain 'C' and resid 2 through 22 Processing helix chain 'C' and resid 46 through 57 Processing helix chain 'C' and resid 59 through 64 removed outlier: 4.320A pdb=" N GLY C 64 " --> pdb=" O GLY C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 91 through 102 Processing helix chain 'C' and resid 105 through 119 removed outlier: 3.868A pdb=" N LYS C 110 " --> pdb=" O LYS C 106 " (cutoff:3.500A) Processing helix chain 'F' and resid 81 through 90 removed outlier: 3.906A pdb=" N PHE F 90 " --> pdb=" O ARG F 86 " (cutoff:3.500A) Processing helix chain 'F' and resid 91 through 94 Processing helix chain 'F' and resid 96 through 100 Processing helix chain 'F' and resid 101 through 103 No H-bonds generated for 'chain 'F' and resid 101 through 103' Processing helix chain 'F' and resid 104 through 110 removed outlier: 4.343A pdb=" N VAL F 108 " --> pdb=" O ASN F 104 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU F 109 " --> pdb=" O LEU F 105 " (cutoff:3.500A) Processing helix chain 'F' and resid 111 through 117 Processing helix chain 'F' and resid 188 through 192 removed outlier: 4.358A pdb=" N PHE F 191 " --> pdb=" O ASP F 188 " (cutoff:3.500A) Processing helix chain 'F' and resid 199 through 201 No H-bonds generated for 'chain 'F' and resid 199 through 201' Processing helix chain 'F' and resid 202 through 218 removed outlier: 3.561A pdb=" N ALA F 207 " --> pdb=" O GLY F 203 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU F 217 " --> pdb=" O TYR F 213 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ASN F 218 " --> pdb=" O ILE F 214 " (cutoff:3.500A) Processing helix chain 'F' and resid 248 through 264 removed outlier: 3.549A pdb=" N VAL F 252 " --> pdb=" O ASN F 248 " (cutoff:3.500A) Processing helix chain 'F' and resid 291 through 296 removed outlier: 3.923A pdb=" N ARG F 295 " --> pdb=" O MET F 291 " (cutoff:3.500A) Processing helix chain 'G' and resid 33 through 35 No H-bonds generated for 'chain 'G' and resid 33 through 35' Processing helix chain 'G' and resid 81 through 90 removed outlier: 3.502A pdb=" N ILE G 85 " --> pdb=" O SER G 81 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N HIS G 87 " --> pdb=" O ASN G 83 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N PHE G 90 " --> pdb=" O ARG G 86 " (cutoff:3.500A) Processing helix chain 'G' and resid 91 through 94 Processing helix chain 'G' and resid 96 through 100 Processing helix chain 'G' and resid 104 through 110 removed outlier: 4.279A pdb=" N VAL G 108 " --> pdb=" O ASN G 104 " (cutoff:3.500A) Processing helix chain 'G' and resid 111 through 116 Processing helix chain 'G' and resid 202 through 218 removed outlier: 3.503A pdb=" N ILE G 206 " --> pdb=" O GLU G 202 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE G 214 " --> pdb=" O LEU G 210 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU G 217 " --> pdb=" O TYR G 213 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N ASN G 218 " --> pdb=" O ILE G 214 " (cutoff:3.500A) Processing helix chain 'G' and resid 248 through 265 removed outlier: 3.633A pdb=" N VAL G 252 " --> pdb=" O ASN G 248 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASN G 265 " --> pdb=" O GLU G 261 " (cutoff:3.500A) Processing helix chain 'G' and resid 291 through 296 removed outlier: 3.788A pdb=" N ARG G 295 " --> pdb=" O MET G 291 " (cutoff:3.500A) Processing helix chain 'G' and resid 297 through 300 removed outlier: 4.065A pdb=" N ILE G 300 " --> pdb=" O GLU G 297 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 297 through 300' Processing helix chain 'H' and resid 33 through 35 No H-bonds generated for 'chain 'H' and resid 33 through 35' Processing helix chain 'H' and resid 81 through 90 removed outlier: 3.580A pdb=" N HIS H 87 " --> pdb=" O ASN H 83 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE H 90 " --> pdb=" O ARG H 86 " (cutoff:3.500A) Processing helix chain 'H' and resid 91 through 100 removed outlier: 5.640A pdb=" N PHE H 95 " --> pdb=" O GLU H 92 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ASP H 96 " --> pdb=" O GLN H 93 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LEU H 97 " --> pdb=" O ALA H 94 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 103 No H-bonds generated for 'chain 'H' and resid 101 through 103' Processing helix chain 'H' and resid 104 through 110 removed outlier: 4.324A pdb=" N VAL H 108 " --> pdb=" O ASN H 104 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 116 Processing helix chain 'H' and resid 179 through 183 Processing helix chain 'H' and resid 202 through 218 removed outlier: 3.789A pdb=" N LEU H 217 " --> pdb=" O TYR H 213 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ASN H 218 " --> pdb=" O ILE H 214 " (cutoff:3.500A) Processing helix chain 'H' and resid 248 through 265 removed outlier: 3.563A pdb=" N ASN H 265 " --> pdb=" O GLU H 261 " (cutoff:3.500A) Processing helix chain 'H' and resid 291 through 296 removed outlier: 3.663A pdb=" N ARG H 295 " --> pdb=" O MET H 291 " (cutoff:3.500A) Processing helix chain 'I' and resid 81 through 90 removed outlier: 3.628A pdb=" N ILE I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE I 90 " --> pdb=" O ARG I 86 " (cutoff:3.500A) Processing helix chain 'I' and resid 91 through 94 removed outlier: 3.661A pdb=" N ALA I 94 " --> pdb=" O ARG I 91 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 91 through 94' Processing helix chain 'I' and resid 95 through 100 Processing helix chain 'I' and resid 104 through 110 removed outlier: 4.192A pdb=" N VAL I 108 " --> pdb=" O ASN I 104 " (cutoff:3.500A) Processing helix chain 'I' and resid 111 through 116 Processing helix chain 'I' and resid 179 through 183 Processing helix chain 'I' and resid 201 through 218 removed outlier: 4.789A pdb=" N VAL I 205 " --> pdb=" O GLY I 201 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N TYR I 213 " --> pdb=" O GLU I 209 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER I 216 " --> pdb=" O ASN I 212 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LEU I 217 " --> pdb=" O TYR I 213 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ASN I 218 " --> pdb=" O ILE I 214 " (cutoff:3.500A) Processing helix chain 'I' and resid 248 through 264 Processing helix chain 'I' and resid 291 through 296 removed outlier: 4.126A pdb=" N ARG I 295 " --> pdb=" O MET I 291 " (cutoff:3.500A) Processing helix chain 'I' and resid 297 through 300 Processing helix chain 'B' and resid 36 through 40 Processing helix chain 'B' and resid 50 through 63 Processing helix chain 'B' and resid 67 through 74 Processing helix chain 'B' and resid 124 through 128 Processing helix chain 'B' and resid 131 through 136 Processing helix chain 'B' and resid 137 through 141 Processing helix chain 'B' and resid 142 through 150 removed outlier: 4.466A pdb=" N ASP B 148 " --> pdb=" O THR B 144 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 176 Processing helix chain 'B' and resid 183 through 197 removed outlier: 4.359A pdb=" N VAL B 189 " --> pdb=" O ASP B 185 " (cutoff:3.500A) Processing helix chain 'B' and resid 211 through 228 removed outlier: 3.737A pdb=" N THR B 228 " --> pdb=" O ALA B 224 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 259 removed outlier: 3.713A pdb=" N ASP B 257 " --> pdb=" O LYS B 253 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ARG B 258 " --> pdb=" O ASP B 254 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N TYR B 259 " --> pdb=" O PHE B 255 " (cutoff:3.500A) Processing helix chain 'B' and resid 302 through 317 removed outlier: 3.628A pdb=" N GLY B 317 " --> pdb=" O ILE B 313 " (cutoff:3.500A) Processing helix chain 'A' and resid 120 through 140 removed outlier: 3.810A pdb=" N HIS A 124 " --> pdb=" O PRO A 120 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA A 127 " --> pdb=" O GLU A 123 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL A 128 " --> pdb=" O HIS A 124 " (cutoff:3.500A) Processing helix chain 'A' and resid 143 through 157 Processing helix chain 'A' and resid 158 through 162 Processing helix chain 'A' and resid 163 through 171 removed outlier: 3.838A pdb=" N GLN A 167 " --> pdb=" O GLN A 163 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N TRP A 169 " --> pdb=" O LYS A 165 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 210 Processing helix chain 'A' and resid 218 through 231 Processing helix chain 'A' and resid 246 through 257 removed outlier: 3.923A pdb=" N LYS A 252 " --> pdb=" O LYS A 248 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ASN A 257 " --> pdb=" O LYS A 253 " (cutoff:3.500A) Processing helix chain 'A' and resid 262 through 286 removed outlier: 3.778A pdb=" N ILE A 266 " --> pdb=" O GLY A 262 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLY A 279 " --> pdb=" O ARG A 275 " (cutoff:3.500A) Processing helix chain 'A' and resid 291 through 295 Processing helix chain 'A' and resid 307 through 311 Processing helix chain 'A' and resid 325 through 354 removed outlier: 4.214A pdb=" N THR A 331 " --> pdb=" O SER A 327 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ASN A 332 " --> pdb=" O ALA A 328 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL A 333 " --> pdb=" O ASN A 329 " (cutoff:3.500A) Processing helix chain 'A' and resid 357 through 368 Processing helix chain 'A' and resid 370 through 377 removed outlier: 3.900A pdb=" N LEU A 377 " --> pdb=" O ILE A 373 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 395 Processing helix chain 'A' and resid 399 through 413 removed outlier: 3.728A pdb=" N THR A 413 " --> pdb=" O ALA A 409 " (cutoff:3.500A) Processing helix chain 'A' and resid 428 through 440 removed outlier: 3.692A pdb=" N GLN A 440 " --> pdb=" O TRP A 436 " (cutoff:3.500A) Processing helix chain 'A' and resid 451 through 464 Processing helix chain 'A' and resid 505 through 509 Processing helix chain 'A' and resid 510 through 513 Processing helix chain 'A' and resid 519 through 526 removed outlier: 4.385A pdb=" N ASP A 523 " --> pdb=" O ASN A 519 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASN A 526 " --> pdb=" O ILE A 522 " (cutoff:3.500A) Processing helix chain 'A' and resid 534 through 538 removed outlier: 3.650A pdb=" N VAL A 538 " --> pdb=" O HIS A 535 " (cutoff:3.500A) Processing helix chain 'A' and resid 542 through 557 removed outlier: 3.814A pdb=" N LEU A 546 " --> pdb=" O ALA A 542 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N GLN A 557 " --> pdb=" O ALA A 553 " (cutoff:3.500A) Processing helix chain 'A' and resid 571 through 578 Processing helix chain 'A' and resid 582 through 584 No H-bonds generated for 'chain 'A' and resid 582 through 584' Processing helix chain 'A' and resid 629 through 640 removed outlier: 3.692A pdb=" N ALA A 633 " --> pdb=" O MET A 629 " (cutoff:3.500A) Processing helix chain 'A' and resid 654 through 670 removed outlier: 3.984A pdb=" N PHE A 662 " --> pdb=" O LYS A 658 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N GLY A 663 " --> pdb=" O ARG A 659 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N VAL A 665 " --> pdb=" O TRP A 661 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA A 668 " --> pdb=" O GLU A 664 " (cutoff:3.500A) Processing helix chain 'A' and resid 684 through 688 Processing helix chain 'A' and resid 703 through 712 Processing helix chain 'A' and resid 732 through 736 Processing helix chain 'A' and resid 741 through 750 Processing helix chain 'A' and resid 754 through 767 Processing helix chain 'A' and resid 774 through 787 removed outlier: 3.936A pdb=" N TYR A 778 " --> pdb=" O LEU A 774 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLN A 779 " --> pdb=" O PRO A 775 " (cutoff:3.500A) Processing helix chain 'A' and resid 787 through 813 removed outlier: 3.548A pdb=" N ASP A 797 " --> pdb=" O PHE A 793 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ALA A 800 " --> pdb=" O SER A 796 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA A 811 " --> pdb=" O GLN A 807 " (cutoff:3.500A) Processing helix chain 'A' and resid 881 through 885 Processing helix chain 'A' and resid 886 through 889 Processing helix chain 'A' and resid 893 through 906 removed outlier: 3.990A pdb=" N HIS A 897 " --> pdb=" O ASP A 893 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N HIS A 903 " --> pdb=" O PHE A 899 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ASN A 904 " --> pdb=" O LYS A 900 " (cutoff:3.500A) Processing helix chain 'A' and resid 914 through 922 removed outlier: 4.040A pdb=" N LEU A 918 " --> pdb=" O THR A 914 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LEU A 919 " --> pdb=" O ASP A 915 " (cutoff:3.500A) Processing helix chain 'A' and resid 934 through 939 removed outlier: 3.544A pdb=" N LEU A 939 " --> pdb=" O THR A 935 " (cutoff:3.500A) Processing helix chain 'A' and resid 940 through 947 removed outlier: 6.483A pdb=" N GLY A 943 " --> pdb=" O GLN A 940 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N GLU A 944 " --> pdb=" O VAL A 941 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N SER A 945 " --> pdb=" O GLY A 942 " (cutoff:3.500A) Processing helix chain 'D' and resid 67 through 71 removed outlier: 3.905A pdb=" N ILE D 71 " --> pdb=" O ALA D 68 " (cutoff:3.500A) Processing helix chain 'D' and resid 81 through 90 Processing helix chain 'D' and resid 105 through 110 removed outlier: 3.502A pdb=" N ALA D 110 " --> pdb=" O LYS D 106 " (cutoff:3.500A) Processing helix chain 'D' and resid 111 through 116 Processing helix chain 'D' and resid 179 through 183 Processing helix chain 'D' and resid 201 through 218 removed outlier: 4.551A pdb=" N VAL D 205 " --> pdb=" O GLY D 201 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU D 217 " --> pdb=" O TYR D 213 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ASN D 218 " --> pdb=" O ILE D 214 " (cutoff:3.500A) Processing helix chain 'D' and resid 248 through 264 Processing helix chain 'D' and resid 291 through 296 Processing helix chain 'E' and resid 33 through 35 No H-bonds generated for 'chain 'E' and resid 33 through 35' Processing helix chain 'E' and resid 81 through 90 removed outlier: 3.597A pdb=" N HIS E 87 " --> pdb=" O ASN E 83 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N PHE E 90 " --> pdb=" O ARG E 86 " (cutoff:3.500A) Processing helix chain 'E' and resid 91 through 94 removed outlier: 3.661A pdb=" N ALA E 94 " --> pdb=" O ARG E 91 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 91 through 94' Processing helix chain 'E' and resid 95 through 100 removed outlier: 3.686A pdb=" N TYR E 99 " --> pdb=" O ASP E 96 " (cutoff:3.500A) Processing helix chain 'E' and resid 104 through 110 removed outlier: 4.387A pdb=" N VAL E 108 " --> pdb=" O ASN E 104 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA E 110 " --> pdb=" O LYS E 106 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 116 Processing helix chain 'E' and resid 202 through 218 removed outlier: 3.692A pdb=" N ILE E 206 " --> pdb=" O GLU E 202 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N SER E 216 " --> pdb=" O ASN E 212 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LEU E 217 " --> pdb=" O TYR E 213 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ASN E 218 " --> pdb=" O ILE E 214 " (cutoff:3.500A) Processing helix chain 'E' and resid 248 through 264 Processing helix chain 'E' and resid 291 through 295 Processing sheet with id=AA1, first strand: chain 'C' and resid 26 through 29 Processing sheet with id=AA2, first strand: chain 'C' and resid 125 through 128 removed outlier: 3.761A pdb=" N PHE C 140 " --> pdb=" O LYS C 86 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG C 81 " --> pdb=" O VAL C 166 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'F' and resid 79 through 80 removed outlier: 3.662A pdb=" N PHE F 137 " --> pdb=" O ILE F 80 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL F 138 " --> pdb=" O ILE F 172 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE F 172 " --> pdb=" O VAL F 138 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'F' and resid 79 through 80 removed outlier: 3.662A pdb=" N PHE F 137 " --> pdb=" O ILE F 80 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL F 138 " --> pdb=" O ILE F 172 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE F 172 " --> pdb=" O VAL F 138 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE F 12 " --> pdb=" O GLY F 175 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N SER F 9 " --> pdb=" O TYR F 284 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N TYR F 284 " --> pdb=" O SER F 9 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N ASP F 11 " --> pdb=" O VAL F 282 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N VAL F 282 " --> pdb=" O ASP F 11 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N LYS F 13 " --> pdb=" O ILE F 280 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N ILE F 280 " --> pdb=" O LYS F 13 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N LYS F 15 " --> pdb=" O ASP F 278 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'F' and resid 24 through 31 removed outlier: 6.634A pdb=" N TRP F 24 " --> pdb=" O PRO F 44 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N GLY F 26 " --> pdb=" O THR F 42 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N THR F 42 " --> pdb=" O GLY F 26 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N THR F 28 " --> pdb=" O ASN F 40 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N ASN F 40 " --> pdb=" O THR F 28 " (cutoff:3.500A) removed outlier: 10.827A pdb=" N VAL F 38 " --> pdb=" O PHE F 160 " (cutoff:3.500A) removed outlier: 10.071A pdb=" N SER F 162 " --> pdb=" O VAL F 38 " (cutoff:3.500A) removed outlier: 7.034A pdb=" N ASN F 40 " --> pdb=" O SER F 162 " (cutoff:3.500A) removed outlier: 8.312A pdb=" N THR F 164 " --> pdb=" O ASN F 40 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N THR F 42 " --> pdb=" O THR F 164 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N PHE F 161 " --> pdb=" O TYR F 149 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 52 through 56 removed outlier: 7.376A pdb=" N TYR F 64 " --> pdb=" O THR F 53 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'F' and resid 119 through 120 Processing sheet with id=AA8, first strand: chain 'F' and resid 184 through 186 removed outlier: 5.556A pdb=" N GLY F 244 " --> pdb=" O SER F 229 " (cutoff:3.500A) removed outlier: 5.620A pdb=" N SER F 229 " --> pdb=" O GLY F 244 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N LEU F 246 " --> pdb=" O PHE F 227 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N PHE F 227 " --> pdb=" O LEU F 246 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'G' and resid 79 through 80 removed outlier: 3.637A pdb=" N PHE G 137 " --> pdb=" O ILE G 80 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL G 138 " --> pdb=" O ILE G 172 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE G 172 " --> pdb=" O VAL G 138 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'G' and resid 79 through 80 removed outlier: 3.637A pdb=" N PHE G 137 " --> pdb=" O ILE G 80 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL G 138 " --> pdb=" O ILE G 172 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE G 172 " --> pdb=" O VAL G 138 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR G 169 " --> pdb=" O GLY G 18 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER G 9 " --> pdb=" O ASN G 285 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASP G 279 " --> pdb=" O LYS G 15 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N LEU G 17 " --> pdb=" O VAL G 277 " (cutoff:3.500A) removed outlier: 5.415A pdb=" N VAL G 277 " --> pdb=" O LEU G 17 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N HIS G 19 " --> pdb=" O MET G 275 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N MET G 275 " --> pdb=" O HIS G 19 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'G' and resid 24 through 31 removed outlier: 6.800A pdb=" N TRP G 24 " --> pdb=" O PRO G 44 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLY G 26 " --> pdb=" O THR G 42 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N THR G 42 " --> pdb=" O GLY G 26 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N THR G 28 " --> pdb=" O ASN G 40 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N ASN G 40 " --> pdb=" O THR G 28 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'G' and resid 52 through 56 removed outlier: 7.464A pdb=" N TYR G 64 " --> pdb=" O THR G 53 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 119 through 120 Processing sheet with id=AB5, first strand: chain 'G' and resid 145 through 148 Processing sheet with id=AB6, first strand: chain 'G' and resid 184 through 186 removed outlier: 5.711A pdb=" N GLY G 244 " --> pdb=" O SER G 229 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N SER G 229 " --> pdb=" O GLY G 244 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N LEU G 246 " --> pdb=" O PHE G 227 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N PHE G 227 " --> pdb=" O LEU G 246 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N TYR G 313 " --> pdb=" O VAL G 232 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'H' and resid 79 through 80 removed outlier: 3.514A pdb=" N PHE H 137 " --> pdb=" O ILE H 80 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'H' and resid 79 through 80 removed outlier: 3.514A pdb=" N PHE H 137 " --> pdb=" O ILE H 80 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY H 18 " --> pdb=" O THR H 169 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER H 9 " --> pdb=" O ASN H 285 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASP H 279 " --> pdb=" O LYS H 15 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N LEU H 17 " --> pdb=" O VAL H 277 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N VAL H 277 " --> pdb=" O LEU H 17 " (cutoff:3.500A) removed outlier: 7.501A pdb=" N HIS H 19 " --> pdb=" O MET H 275 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N MET H 275 " --> pdb=" O HIS H 19 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'H' and resid 24 through 31 removed outlier: 3.897A pdb=" N GLY H 26 " --> pdb=" O LEU H 43 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU H 43 " --> pdb=" O GLY H 26 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N HIS H 41 " --> pdb=" O THR H 28 " (cutoff:3.500A) removed outlier: 7.345A pdb=" N LEU H 30 " --> pdb=" O ASP H 39 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ASP H 39 " --> pdb=" O LEU H 30 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'H' and resid 52 through 56 removed outlier: 5.457A pdb=" N LYS H 55 " --> pdb=" O TYR H 64 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'H' and resid 119 through 120 Processing sheet with id=AC3, first strand: chain 'H' and resid 144 through 150 removed outlier: 4.024A pdb=" N PHE H 161 " --> pdb=" O TYR H 149 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 184 through 186 removed outlier: 5.634A pdb=" N GLY H 244 " --> pdb=" O SER H 229 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N SER H 229 " --> pdb=" O GLY H 244 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N LEU H 246 " --> pdb=" O PHE H 227 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N PHE H 227 " --> pdb=" O LEU H 246 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 79 through 80 Processing sheet with id=AC6, first strand: chain 'I' and resid 79 through 80 removed outlier: 3.780A pdb=" N SER I 9 " --> pdb=" O ASN I 285 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N LEU I 17 " --> pdb=" O VAL I 277 " (cutoff:3.500A) removed outlier: 5.384A pdb=" N VAL I 277 " --> pdb=" O LEU I 17 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N HIS I 19 " --> pdb=" O MET I 275 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N MET I 275 " --> pdb=" O HIS I 19 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 24 through 31 removed outlier: 6.802A pdb=" N TRP I 24 " --> pdb=" O PRO I 44 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N GLY I 26 " --> pdb=" O THR I 42 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N THR I 42 " --> pdb=" O GLY I 26 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THR I 28 " --> pdb=" O ASN I 40 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N ASN I 40 " --> pdb=" O THR I 28 " (cutoff:3.500A) removed outlier: 10.818A pdb=" N VAL I 38 " --> pdb=" O PHE I 160 " (cutoff:3.500A) removed outlier: 10.119A pdb=" N SER I 162 " --> pdb=" O VAL I 38 " (cutoff:3.500A) removed outlier: 7.091A pdb=" N ASN I 40 " --> pdb=" O SER I 162 " (cutoff:3.500A) removed outlier: 8.461A pdb=" N THR I 164 " --> pdb=" O ASN I 40 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N THR I 42 " --> pdb=" O THR I 164 " (cutoff:3.500A) removed outlier: 9.701A pdb=" N PHE I 166 " --> pdb=" O THR I 42 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N PHE I 161 " --> pdb=" O TYR I 149 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 52 through 56 removed outlier: 7.598A pdb=" N TYR I 64 " --> pdb=" O THR I 53 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 119 through 120 removed outlier: 3.572A pdb=" N TYR I 119 " --> pdb=" O ARG I 128 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 184 through 186 removed outlier: 5.871A pdb=" N GLY I 244 " --> pdb=" O SER I 229 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N SER I 229 " --> pdb=" O GLY I 244 " (cutoff:3.500A) removed outlier: 7.212A pdb=" N LEU I 246 " --> pdb=" O PHE I 227 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N PHE I 227 " --> pdb=" O LEU I 246 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 89 through 93 Processing sheet with id=AD3, first strand: chain 'B' and resid 89 through 93 removed outlier: 7.635A pdb=" N THR B 289 " --> pdb=" O TRP B 11 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N TRP B 11 " --> pdb=" O THR B 289 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N ALA B 291 " --> pdb=" O SER B 9 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N LYS B 2 " --> pdb=" O ILE B 334 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ILE B 334 " --> pdb=" O LYS B 2 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N ILE B 4 " --> pdb=" O SER B 332 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N CYS B 10 " --> pdb=" O LYS B 326 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N LYS B 326 " --> pdb=" O CYS B 10 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N GLY B 327 " --> pdb=" O LEU B 323 " (cutoff:3.500A) removed outlier: 5.271A pdb=" N LEU B 323 " --> pdb=" O GLY B 327 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE B 321 " --> pdb=" O ALA B 329 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 13 through 14 removed outlier: 3.998A pdb=" N ALA B 14 " --> pdb=" O LYS B 45 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N LYS B 45 " --> pdb=" O ALA B 14 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD4 Processing sheet with id=AD5, first strand: chain 'B' and resid 103 through 105 Processing sheet with id=AD6, first strand: chain 'B' and resid 273 through 278 Processing sheet with id=AD7, first strand: chain 'A' and resid 481 through 482 removed outlier: 3.793A pdb=" N PHE A 482 " --> pdb=" O ILE A 475 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N THR A 504 " --> pdb=" O ASN A 476 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA A 419 " --> pdb=" O THR A 563 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N VAL A 420 " --> pdb=" O LYS A 587 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'A' and resid 646 through 649 removed outlier: 6.152A pdb=" N VAL A 647 " --> pdb=" O ARG A 681 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N PHE A 624 " --> pdb=" O VAL A 698 " (cutoff:3.500A) removed outlier: 8.125A pdb=" N GLU A 700 " --> pdb=" O PHE A 624 " (cutoff:3.500A) removed outlier: 7.576A pdb=" N ILE A 626 " --> pdb=" O GLU A 700 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N MET A 697 " --> pdb=" O THR A 727 " (cutoff:3.500A) removed outlier: 8.081A pdb=" N ALA A 729 " --> pdb=" O MET A 697 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N ALA A 699 " --> pdb=" O ALA A 729 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N TYR A 726 " --> pdb=" O GLN A 596 " (cutoff:3.500A) removed outlier: 5.974A pdb=" N GLN A 598 " --> pdb=" O TYR A 726 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU A 728 " --> pdb=" O GLN A 598 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ASP A 600 " --> pdb=" O LEU A 728 " (cutoff:3.500A) removed outlier: 7.331A pdb=" N VAL A 730 " --> pdb=" O ASP A 600 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N LYS A 602 " --> pdb=" O VAL A 730 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'A' and resid 878 through 880 Processing sheet with id=AE1, first strand: chain 'A' and resid 857 through 862 removed outlier: 3.626A pdb=" N ILE A 859 " --> pdb=" O VAL A 848 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N VAL A 848 " --> pdb=" O ILE A 859 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N ALA A 847 " --> pdb=" O TYR A 954 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N VAL A 956 " --> pdb=" O ALA A 847 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VAL A 849 " --> pdb=" O VAL A 956 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA A 955 " --> pdb=" O GLY A 963 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLY A 963 " --> pdb=" O ALA A 955 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 79 through 80 removed outlier: 3.664A pdb=" N VAL D 138 " --> pdb=" O ILE D 172 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 79 through 80 removed outlier: 3.664A pdb=" N VAL D 138 " --> pdb=" O ILE D 172 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N LEU D 17 " --> pdb=" O VAL D 277 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N VAL D 277 " --> pdb=" O LEU D 17 " (cutoff:3.500A) removed outlier: 7.422A pdb=" N HIS D 19 " --> pdb=" O MET D 275 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N MET D 275 " --> pdb=" O HIS D 19 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 24 through 30 removed outlier: 6.812A pdb=" N TRP D 24 " --> pdb=" O PRO D 44 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N GLY D 26 " --> pdb=" O THR D 42 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N THR D 42 " --> pdb=" O GLY D 26 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N THR D 28 " --> pdb=" O ASN D 40 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N ASN D 40 " --> pdb=" O THR D 28 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 119 through 121 removed outlier: 3.531A pdb=" N CYS D 126 " --> pdb=" O VAL D 121 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 145 through 149 Processing sheet with id=AE7, first strand: chain 'D' and resid 184 through 186 removed outlier: 4.882A pdb=" N GLU D 242 " --> pdb=" O ASN D 230 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN D 230 " --> pdb=" O GLU D 242 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 79 through 80 removed outlier: 3.514A pdb=" N PHE E 137 " --> pdb=" O ILE E 80 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL E 138 " --> pdb=" O ILE E 172 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'E' and resid 79 through 80 removed outlier: 3.514A pdb=" N PHE E 137 " --> pdb=" O ILE E 80 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL E 138 " --> pdb=" O ILE E 172 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY E 18 " --> pdb=" O THR E 169 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N LEU E 17 " --> pdb=" O VAL E 277 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N VAL E 277 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 7.715A pdb=" N HIS E 19 " --> pdb=" O MET E 275 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N MET E 275 " --> pdb=" O HIS E 19 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 24 through 31 removed outlier: 6.673A pdb=" N TRP E 24 " --> pdb=" O PRO E 44 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N GLY E 26 " --> pdb=" O THR E 42 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N THR E 42 " --> pdb=" O GLY E 26 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N THR E 28 " --> pdb=" O ASN E 40 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N ASN E 40 " --> pdb=" O THR E 28 " (cutoff:3.500A) removed outlier: 10.376A pdb=" N SER E 162 " --> pdb=" O VAL E 38 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N ASN E 40 " --> pdb=" O SER E 162 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N THR E 164 " --> pdb=" O ASN E 40 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N THR E 42 " --> pdb=" O THR E 164 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'E' and resid 52 through 56 removed outlier: 7.205A pdb=" N TYR E 64 " --> pdb=" O THR E 53 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'E' and resid 119 through 120 removed outlier: 3.596A pdb=" N TYR E 119 " --> pdb=" O ARG E 128 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'E' and resid 184 through 186 removed outlier: 5.287A pdb=" N GLY E 244 " --> pdb=" O SER E 229 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N SER E 229 " --> pdb=" O GLY E 244 " (cutoff:3.500A) removed outlier: 7.177A pdb=" N LEU E 246 " --> pdb=" O PHE E 227 " (cutoff:3.500A) removed outlier: 5.824A pdb=" N PHE E 227 " --> pdb=" O LEU E 246 " (cutoff:3.500A) 909 hydrogen bonds defined for protein. 2499 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 106 hydrogen bonds 208 hydrogen bond angles 0 basepair planarities 41 basepair parallelities 63 stacking parallelities Total time for adding SS restraints: 6.98 Time building geometry restraints manager: 3.34 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 7184 1.33 - 1.45: 5892 1.45 - 1.57: 15389 1.57 - 1.69: 267 1.69 - 1.81: 138 Bond restraints: 28870 Sorted by residual: bond pdb=" C3' DG L 4 " pdb=" C2' DG L 4 " ideal model delta sigma weight residual 1.516 1.543 -0.027 8.00e-03 1.56e+04 1.12e+01 bond pdb=" C1' DT K 15 " pdb=" N1 DT K 15 " ideal model delta sigma weight residual 1.468 1.514 -0.046 1.40e-02 5.10e+03 1.09e+01 bond pdb=" C1' DT K 20 " pdb=" N1 DT K 20 " ideal model delta sigma weight residual 1.468 1.511 -0.043 1.40e-02 5.10e+03 9.33e+00 bond pdb=" C3' DT K 8 " pdb=" C2' DT K 8 " ideal model delta sigma weight residual 1.516 1.539 -0.023 8.00e-03 1.56e+04 8.16e+00 bond pdb=" C1' DT K 21 " pdb=" N1 DT K 21 " ideal model delta sigma weight residual 1.468 1.508 -0.040 1.40e-02 5.10e+03 8.10e+00 ... (remaining 28865 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.37: 38047 1.37 - 2.75: 1321 2.75 - 4.12: 219 4.12 - 5.50: 14 5.50 - 6.87: 4 Bond angle restraints: 39605 Sorted by residual: angle pdb=" C1' C J 18 " pdb=" N1 C J 18 " pdb=" C2 C J 18 " ideal model delta sigma weight residual 118.80 123.76 -4.96 1.10e+00 8.26e-01 2.03e+01 angle pdb=" N3 DT L -21 " pdb=" C4 DT L -21 " pdb=" O4 DT L -21 " 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 L -15 " pdb=" C4 DT L -15 " pdb=" O4 DT L -15 " ideal model delta sigma weight residual 119.90 122.45 -2.55 6.00e-01 2.78e+00 1.81e+01 angle pdb=" N3 DT L -9 " pdb=" C4 DT L -9 " pdb=" O4 DT L -9 " ideal model delta sigma weight residual 119.90 122.45 -2.55 6.00e-01 2.78e+00 1.80e+01 angle pdb=" N3 DT K 8 " pdb=" C4 DT K 8 " pdb=" O4 DT K 8 " ideal model delta sigma weight residual 119.90 122.43 -2.53 6.00e-01 2.78e+00 1.77e+01 ... (remaining 39600 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.82: 16587 34.82 - 69.64: 528 69.64 - 104.46: 64 104.46 - 139.29: 2 139.29 - 174.11: 7 Dihedral angle restraints: 17188 sinusoidal: 7944 harmonic: 9244 Sorted by residual: dihedral pdb=" O4' C J 18 " pdb=" C1' C J 18 " pdb=" N1 C J 18 " pdb=" C2 C J 18 " ideal model delta sinusoidal sigma weight residual 200.00 86.37 113.63 1 1.50e+01 4.44e-03 5.98e+01 dihedral pdb=" O4' C J 25 " pdb=" C1' C J 25 " pdb=" N1 C J 25 " pdb=" C2 C J 25 " ideal model delta sinusoidal sigma weight residual -128.00 -44.92 -83.08 1 1.70e+01 3.46e-03 2.92e+01 dihedral pdb=" O4' C J 7 " pdb=" C1' C J 7 " pdb=" N1 C J 7 " pdb=" C2 C J 7 " ideal model delta sinusoidal sigma weight residual -128.00 -58.65 -69.35 1 1.70e+01 3.46e-03 2.15e+01 ... (remaining 17185 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 3160 0.036 - 0.072: 864 0.072 - 0.108: 242 0.108 - 0.144: 146 0.144 - 0.180: 37 Chirality restraints: 4449 Sorted by residual: chirality pdb=" C3' DT K 20 " pdb=" C4' DT K 20 " pdb=" O3' DT K 20 " pdb=" C2' DT K 20 " both_signs ideal model delta sigma weight residual False -2.73 -2.55 -0.18 2.00e-01 2.50e+01 8.12e-01 chirality pdb=" C3' DA K 10 " pdb=" C4' DA K 10 " pdb=" O3' DA K 10 " pdb=" C2' DA K 10 " both_signs ideal model delta sigma weight residual False -2.73 -2.55 -0.18 2.00e-01 2.50e+01 8.04e-01 chirality pdb=" C3' DT L -21 " pdb=" C4' DT L -21 " pdb=" O3' DT L -21 " pdb=" C2' DT L -21 " both_signs ideal model delta sigma weight residual False -2.73 -2.55 -0.18 2.00e-01 2.50e+01 7.98e-01 ... (remaining 4446 not shown) Planarity restraints: 4631 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' G J 17 " 0.034 2.00e-02 2.50e+03 1.49e-02 6.70e+00 pdb=" N9 G J 17 " -0.036 2.00e-02 2.50e+03 pdb=" C8 G J 17 " -0.003 2.00e-02 2.50e+03 pdb=" N7 G J 17 " 0.001 2.00e-02 2.50e+03 pdb=" C5 G J 17 " 0.000 2.00e-02 2.50e+03 pdb=" C6 G J 17 " 0.002 2.00e-02 2.50e+03 pdb=" O6 G J 17 " 0.010 2.00e-02 2.50e+03 pdb=" N1 G J 17 " 0.003 2.00e-02 2.50e+03 pdb=" C2 G J 17 " -0.001 2.00e-02 2.50e+03 pdb=" N2 G J 17 " -0.001 2.00e-02 2.50e+03 pdb=" N3 G J 17 " -0.005 2.00e-02 2.50e+03 pdb=" C4 G J 17 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G J 5 " 0.032 2.00e-02 2.50e+03 1.39e-02 5.80e+00 pdb=" N9 G J 5 " -0.034 2.00e-02 2.50e+03 pdb=" C8 G J 5 " -0.003 2.00e-02 2.50e+03 pdb=" N7 G J 5 " 0.001 2.00e-02 2.50e+03 pdb=" C5 G J 5 " 0.001 2.00e-02 2.50e+03 pdb=" C6 G J 5 " 0.000 2.00e-02 2.50e+03 pdb=" O6 G J 5 " 0.010 2.00e-02 2.50e+03 pdb=" N1 G J 5 " 0.003 2.00e-02 2.50e+03 pdb=" C2 G J 5 " -0.000 2.00e-02 2.50e+03 pdb=" N2 G J 5 " -0.001 2.00e-02 2.50e+03 pdb=" N3 G J 5 " -0.004 2.00e-02 2.50e+03 pdb=" C4 G J 5 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C J 11 " 0.031 2.00e-02 2.50e+03 1.55e-02 5.39e+00 pdb=" N1 C J 11 " -0.031 2.00e-02 2.50e+03 pdb=" C2 C J 11 " -0.000 2.00e-02 2.50e+03 pdb=" O2 C J 11 " -0.006 2.00e-02 2.50e+03 pdb=" N3 C J 11 " 0.002 2.00e-02 2.50e+03 pdb=" C4 C J 11 " 0.003 2.00e-02 2.50e+03 pdb=" N4 C J 11 " 0.010 2.00e-02 2.50e+03 pdb=" C5 C J 11 " -0.001 2.00e-02 2.50e+03 pdb=" C6 C J 11 " -0.009 2.00e-02 2.50e+03 ... (remaining 4628 not shown) Histogram of nonbonded interaction distances: 1.08 - 1.84: 3 1.84 - 2.61: 295 2.61 - 3.37: 35579 3.37 - 4.14: 62422 4.14 - 4.90: 116066 Nonbonded interactions: 214365 Sorted by model distance: nonbonded pdb="MG MG A1001 " pdb="MG MG A1002 " model vdw 1.081 1.300 nonbonded pdb=" OD2 ASP A 158 " pdb="MG MG A1001 " model vdw 1.791 2.170 nonbonded pdb=" OD2 ASP A 158 " pdb="MG MG A1002 " model vdw 1.821 2.170 nonbonded pdb=" OE1 GLN I 93 " pdb=" OG1 THR I 113 " model vdw 1.980 3.040 nonbonded pdb=" OH TYR A 320 " pdb=" OE2 GLU A 549 " model vdw 2.053 3.040 ... (remaining 214360 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 'D' and (resid 1 through 10 or (resid 11 and (name N or name CA or name C \ or name O or name CB )) or resid 12 through 278 or (resid 279 and (name N or na \ me CA or name C or name O or name CB )) or resid 280 through 298 or (resid 299 a \ nd (name N or name CA or name C or name O or name CB )) or resid 300 through 315 \ )) selection = (chain 'E' and (resid 1 through 32 or resid 37 through 52 or resid 65 through 69 \ or (resid 70 and (name N or name CA or name C or name O or name CB )) or resid \ 71 through 92 or resid 104 through 278 or (resid 279 and (name N or name CA or n \ ame C or name O or name CB )) or resid 280 through 298 or (resid 299 and (name N \ or name CA or name C or name O or name CB )) or resid 300 through 315)) selection = (chain 'F' and (resid 1 through 10 or (resid 11 and (name N or name CA or name C \ or name O or name CB )) or resid 12 through 32 or resid 37 through 52 or resid \ 65 through 69 or (resid 70 and (name N or name CA or name C or name O or name CB \ )) or resid 71 through 92 or resid 104 through 151 or resid 159 through 278 or \ (resid 279 and (name N or name CA or name C or name O or name CB )) or resid 280 \ through 298 or (resid 299 and (name N or name CA or name C or name O or name CB \ )) or resid 300 through 315)) selection = (chain 'G' and (resid 1 through 10 or (resid 11 and (name N or name CA or name C \ or name O or name CB )) or resid 12 through 32 or resid 37 through 52 or resid \ 65 through 69 or (resid 70 and (name N or name CA or name C or name O or name CB \ )) or resid 71 through 92 or resid 104 through 151 or resid 159 through 278 or \ (resid 279 and (name N or name CA or name C or name O or name CB )) or resid 280 \ through 298 or (resid 299 and (name N or name CA or name C or name O or name CB \ )) or resid 300 through 315)) selection = (chain 'H' and (resid 1 through 10 or (resid 11 and (name N or name CA or name C \ or name O or name CB )) or resid 12 through 32 or resid 37 through 52 or resid \ 65 through 69 or (resid 70 and (name N or name CA or name C or name O or name CB \ )) or resid 71 through 92 or resid 104 through 151 or resid 159 through 278 or \ (resid 279 and (name N or name CA or name C or name O or name CB )) or resid 280 \ through 315)) selection = (chain 'I' and (resid 1 through 10 or (resid 11 and (name N or name CA or name C \ or name O or name CB )) or resid 12 through 32 or resid 37 through 52 or resid \ 65 through 69 or (resid 70 and (name N or name CA or name C or name O or name CB \ )) or resid 71 through 92 or resid 104 through 151 or resid 159 through 298 or \ (resid 299 and (name N or name CA or name C or name O or name CB )) or resid 300 \ through 315)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.550 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: 0.020 Extract box with map and model: 0.660 Check model and map are aligned: 0.100 Set scattering table: 0.100 Process input model: 29.970 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8675 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 : 0.004 0.046 28870 Z= 0.266 Angle : 0.597 6.870 39605 Z= 0.424 Chirality : 0.043 0.180 4449 Planarity : 0.003 0.044 4631 Dihedral : 16.754 174.108 11244 Min Nonbonded Distance : 1.081 Molprobity Statistics. All-atom Clashscore : 2.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 0.00 % Allowed : 5.74 % Favored : 94.26 % 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: -0.92 (0.14), residues: 3141 helix: 0.19 (0.18), residues: 854 sheet: -0.33 (0.23), residues: 459 loop : -1.07 (0.13), residues: 1828 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 111 TYR 0.012 0.001 TYR A 751 PHE 0.010 0.001 PHE H 73 TRP 0.009 0.001 TRP A 661 HIS 0.005 0.001 HIS A 157 Details of bonding type rmsd/Z covalent geometry : bond 0.00416 / 0.27 (28870) covalent geometry : angle 0.59727 / 0.42 (39605) hydrogen bonds : bond 0.26280 / 17.31 ( 997) hydrogen bonds : angle 7.78956 / 5.44 ( 2707) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 90 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 90 time to evaluate : 1.095 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 116 MET cc_start: 0.8259 (ttm) cc_final: 0.7950 (ttm) REVERT: A 321 GLU cc_start: 0.8548 (pt0) cc_final: 0.8234 (pm20) REVERT: A 540 MET cc_start: 0.8550 (tpp) cc_final: 0.8189 (tpp) REVERT: A 700 GLU cc_start: 0.9036 (tt0) cc_final: 0.8267 (pp20) outliers start: 0 outliers final: 0 residues processed: 90 average time/residue: 0.1969 time to fit residues: 28.9899 Evaluate side-chains 84 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 84 time to evaluate : 1.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 197 optimal weight: 5.9990 chunk 215 optimal weight: 9.9990 chunk 20 optimal weight: 4.9990 chunk 132 optimal weight: 0.0170 chunk 261 optimal weight: 10.0000 chunk 248 optimal weight: 3.9990 chunk 207 optimal weight: 5.9990 chunk 155 optimal weight: 7.9990 chunk 244 optimal weight: 10.0000 chunk 183 optimal weight: 5.9990 chunk 298 optimal weight: 0.4980 overall best weight: 3.1024 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... G 288 HIS ** A 528 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 720 ASN A 724 ASN A 897 HIS D 87 HIS E 23 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3518 r_free = 0.3518 target = 0.083437 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 76)----------------| | r_work = 0.2791 r_free = 0.2791 target = 0.050522 restraints weight = 74536.461| |-----------------------------------------------------------------------------| r_work (start): 0.2719 rms_B_bonded: 3.49 r_work: 0.2572 rms_B_bonded: 3.86 restraints_weight: 0.5000 r_work (final): 0.2572 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8703 moved from start: 0.0940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 28870 Z= 0.189 Angle : 0.612 10.116 39605 Z= 0.353 Chirality : 0.046 0.354 4449 Planarity : 0.004 0.043 4631 Dihedral : 17.597 175.197 5138 Min Nonbonded Distance : 1.063 Molprobity Statistics. All-atom Clashscore : 1.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer: Outliers : 0.65 % Allowed : 5.74 % Favored : 93.60 % 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: -0.64 (0.14), residues: 3141 helix: 0.69 (0.18), residues: 925 sheet: 0.06 (0.23), residues: 474 loop : -1.20 (0.13), residues: 1742 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 111 TYR 0.014 0.002 TYR D 149 PHE 0.019 0.001 PHE F 146 TRP 0.009 0.001 TRP A 661 HIS 0.009 0.001 HIS A 157 Details of bonding type rmsd/Z covalent geometry : bond 0.00413 / 0.19 (28870) covalent geometry : angle 0.61246 / 0.35 (39605) hydrogen bonds : bond 0.06551 / 4.38 ( 997) hydrogen bonds : angle 5.27446 / 3.68 ( 2707) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 93 time to evaluate : 1.079 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 321 GLU cc_start: 0.8801 (pt0) cc_final: 0.8401 (pm20) REVERT: A 417 ASP cc_start: 0.8993 (p0) cc_final: 0.8728 (p0) REVERT: A 540 MET cc_start: 0.8804 (tpp) cc_final: 0.8432 (tpp) REVERT: A 700 GLU cc_start: 0.9091 (tt0) cc_final: 0.8338 (pp20) REVERT: D 202 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8643 (mp0) REVERT: D 291 MET cc_start: 0.9346 (OUTLIER) cc_final: 0.9144 (mmm) outliers start: 18 outliers final: 11 residues processed: 105 average time/residue: 0.1985 time to fit residues: 33.7964 Evaluate side-chains 101 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 89 time to evaluate : 1.057 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 129 PHE Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain A residue 157 HIS Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain D residue 291 MET Chi-restraints excluded: chain E residue 103 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 247 optimal weight: 6.9990 chunk 23 optimal weight: 3.9990 chunk 253 optimal weight: 8.9990 chunk 73 optimal weight: 2.9990 chunk 27 optimal weight: 0.3980 chunk 106 optimal weight: 4.9990 chunk 197 optimal weight: 5.9990 chunk 60 optimal weight: 0.9990 chunk 160 optimal weight: 5.9990 chunk 252 optimal weight: 9.9990 chunk 293 optimal weight: 9.9990 overall best weight: 2.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 528 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 = 0.3525 r_free = 0.3525 target = 0.083850 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 77)----------------| | r_work = 0.2800 r_free = 0.2800 target = 0.050876 restraints weight = 74624.741| |-----------------------------------------------------------------------------| r_work (start): 0.2729 rms_B_bonded: 3.49 r_work: 0.2584 rms_B_bonded: 3.86 restraints_weight: 0.5000 r_work (final): 0.2584 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8685 moved from start: 0.1197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 28870 Z= 0.164 Angle : 0.545 9.247 39605 Z= 0.317 Chirality : 0.044 0.352 4449 Planarity : 0.003 0.041 4631 Dihedral : 17.624 172.496 5138 Min Nonbonded Distance : 1.053 Molprobity Statistics. All-atom Clashscore : 1.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.93 % Favored : 97.07 % Rotamer: Outliers : 0.98 % Allowed : 6.61 % Favored : 92.41 % 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: -0.45 (0.14), residues: 3141 helix: 1.01 (0.18), residues: 905 sheet: -0.04 (0.23), residues: 471 loop : -1.10 (0.13), residues: 1765 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 91 TYR 0.016 0.001 TYR C 112 PHE 0.015 0.001 PHE F 146 TRP 0.006 0.001 TRP A 759 HIS 0.007 0.001 HIS A 157 Details of bonding type rmsd/Z covalent geometry : bond 0.00357 / 0.16 (28870) covalent geometry : angle 0.54489 / 0.32 (39605) hydrogen bonds : bond 0.05443 / 3.65 ( 997) hydrogen bonds : angle 4.77373 / 3.33 ( 2707) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 88 time to evaluate : 1.248 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 40 LEU cc_start: 0.4420 (OUTLIER) cc_final: 0.3941 (pt) REVERT: A 321 GLU cc_start: 0.8868 (pt0) cc_final: 0.8467 (pm20) REVERT: A 540 MET cc_start: 0.8871 (tpp) cc_final: 0.8514 (tpp) REVERT: A 700 GLU cc_start: 0.9121 (tt0) cc_final: 0.8339 (pp20) REVERT: A 705 GLU cc_start: 0.8561 (OUTLIER) cc_final: 0.8082 (mp0) REVERT: D 202 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8678 (mp0) outliers start: 27 outliers final: 15 residues processed: 112 average time/residue: 0.1841 time to fit residues: 34.5543 Evaluate side-chains 104 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 87 time to evaluate : 1.049 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 129 PHE Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 113 THR Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 205 VAL Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 705 GLU Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain E residue 103 LYS Chi-restraints excluded: chain E residue 165 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 258 optimal weight: 7.9990 chunk 145 optimal weight: 50.0000 chunk 173 optimal weight: 2.9990 chunk 256 optimal weight: 9.9990 chunk 109 optimal weight: 2.9990 chunk 178 optimal weight: 9.9990 chunk 222 optimal weight: 9.9990 chunk 164 optimal weight: 0.7980 chunk 276 optimal weight: 1.9990 chunk 199 optimal weight: 3.9990 chunk 7 optimal weight: 20.0000 overall best weight: 2.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 528 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 41 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.083965 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.2813 r_free = 0.2813 target = 0.051111 restraints weight = 74251.848| |-----------------------------------------------------------------------------| r_work (start): 0.2737 rms_B_bonded: 3.46 r_work: 0.2597 rms_B_bonded: 3.81 restraints_weight: 0.5000 r_work (final): 0.2597 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8708 moved from start: 0.1409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 28870 Z= 0.156 Angle : 0.526 9.222 39605 Z= 0.306 Chirality : 0.043 0.344 4449 Planarity : 0.003 0.040 4631 Dihedral : 17.660 170.418 5138 Min Nonbonded Distance : 1.051 Molprobity Statistics. All-atom Clashscore : 1.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 0.94 % Allowed : 7.63 % Favored : 91.42 % 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: -0.37 (0.14), residues: 3141 helix: 1.13 (0.18), residues: 908 sheet: 0.01 (0.23), residues: 490 loop : -1.09 (0.13), residues: 1743 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 128 TYR 0.013 0.001 TYR A 751 PHE 0.014 0.001 PHE F 146 TRP 0.006 0.001 TRP A 759 HIS 0.007 0.001 HIS A 157 Details of bonding type rmsd/Z covalent geometry : bond 0.00340 / 0.16 (28870) covalent geometry : angle 0.52599 / 0.31 (39605) hydrogen bonds : bond 0.04760 / 3.21 ( 997) hydrogen bonds : angle 4.53457 / 3.16 ( 2707) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 91 time to evaluate : 0.727 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 40 LEU cc_start: 0.4538 (OUTLIER) cc_final: 0.4076 (pt) REVERT: C 116 MET cc_start: 0.8199 (ttm) cc_final: 0.7979 (ttm) REVERT: A 321 GLU cc_start: 0.8884 (pt0) cc_final: 0.8526 (pm20) REVERT: A 417 ASP cc_start: 0.9009 (OUTLIER) cc_final: 0.8731 (p0) REVERT: A 540 MET cc_start: 0.8906 (tpp) cc_final: 0.8574 (tpp) REVERT: A 629 MET cc_start: 0.8388 (mtp) cc_final: 0.8121 (mtp) REVERT: A 700 GLU cc_start: 0.9119 (tt0) cc_final: 0.8328 (pp20) REVERT: A 705 GLU cc_start: 0.8590 (OUTLIER) cc_final: 0.8144 (mp0) REVERT: D 202 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8707 (mp0) outliers start: 26 outliers final: 16 residues processed: 114 average time/residue: 0.1789 time to fit residues: 34.0177 Evaluate side-chains 106 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 87 time to evaluate : 1.068 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 129 PHE Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 113 THR Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 705 GLU Chi-restraints excluded: chain A residue 806 VAL Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain E residue 103 LYS Chi-restraints excluded: chain E residue 165 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 64 optimal weight: 2.9990 chunk 257 optimal weight: 0.9990 chunk 306 optimal weight: 0.9980 chunk 34 optimal weight: 0.9990 chunk 87 optimal weight: 3.9990 chunk 141 optimal weight: 10.0000 chunk 84 optimal weight: 7.9990 chunk 88 optimal weight: 1.9990 chunk 192 optimal weight: 3.9990 chunk 124 optimal weight: 9.9990 chunk 193 optimal weight: 3.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... H 215 GLN ** A 528 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 593 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.084368 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.2826 r_free = 0.2826 target = 0.051606 restraints weight = 73900.541| |-----------------------------------------------------------------------------| r_work (start): 0.2769 rms_B_bonded: 3.43 r_work: 0.2631 rms_B_bonded: 3.81 restraints_weight: 0.5000 r_work (final): 0.2631 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8748 moved from start: 0.1595 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 28870 Z= 0.120 Angle : 0.502 8.863 39605 Z= 0.291 Chirality : 0.042 0.339 4449 Planarity : 0.003 0.040 4631 Dihedral : 17.709 169.561 5138 Min Nonbonded Distance : 1.089 Molprobity Statistics. All-atom Clashscore : 2.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 1.05 % Allowed : 8.10 % Favored : 90.84 % 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: -0.26 (0.15), residues: 3141 helix: 1.23 (0.18), residues: 915 sheet: 0.09 (0.23), residues: 486 loop : -1.04 (0.13), residues: 1740 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG C 138 TYR 0.013 0.001 TYR A 751 PHE 0.013 0.001 PHE F 146 TRP 0.005 0.000 TRP A 759 HIS 0.005 0.001 HIS A 232 Details of bonding type rmsd/Z covalent geometry : bond 0.00246 / 0.12 (28870) covalent geometry : angle 0.50185 / 0.29 (39605) hydrogen bonds : bond 0.04166 / 2.83 ( 997) hydrogen bonds : angle 4.35864 / 3.04 ( 2707) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 90 time to evaluate : 1.083 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 40 LEU cc_start: 0.4752 (OUTLIER) cc_final: 0.4301 (pt) REVERT: A 321 GLU cc_start: 0.8876 (pt0) cc_final: 0.8562 (pm20) REVERT: A 417 ASP cc_start: 0.9047 (OUTLIER) cc_final: 0.8792 (p0) REVERT: A 540 MET cc_start: 0.8969 (tpp) cc_final: 0.8583 (tpp) REVERT: A 629 MET cc_start: 0.8472 (mtp) cc_final: 0.8188 (mtp) REVERT: A 700 GLU cc_start: 0.9104 (tt0) cc_final: 0.8388 (pp20) REVERT: A 705 GLU cc_start: 0.8614 (OUTLIER) cc_final: 0.8184 (mp0) REVERT: D 202 GLU cc_start: 0.9080 (mm-30) cc_final: 0.8718 (mp0) outliers start: 29 outliers final: 19 residues processed: 117 average time/residue: 0.1791 time to fit residues: 35.2264 Evaluate side-chains 108 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 86 time to evaluate : 1.062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 129 PHE Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 113 THR Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 205 VAL Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain A residue 392 LEU Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 705 GLU Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain E residue 103 LYS Chi-restraints excluded: chain E residue 165 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 238 optimal weight: 3.9990 chunk 15 optimal weight: 30.0000 chunk 156 optimal weight: 7.9990 chunk 24 optimal weight: 4.9990 chunk 61 optimal weight: 7.9990 chunk 245 optimal weight: 8.9990 chunk 275 optimal weight: 8.9990 chunk 11 optimal weight: 20.0000 chunk 230 optimal weight: 0.9990 chunk 9 optimal weight: 5.9990 chunk 255 optimal weight: 0.8980 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 528 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 = 0.3526 r_free = 0.3526 target = 0.083732 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.2815 r_free = 0.2815 target = 0.050955 restraints weight = 74206.085| |-----------------------------------------------------------------------------| r_work (start): 0.2738 rms_B_bonded: 3.40 r_work: 0.2598 rms_B_bonded: 3.77 restraints_weight: 0.5000 r_work (final): 0.2598 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8779 moved from start: 0.1623 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 28870 Z= 0.186 Angle : 0.533 8.360 39605 Z= 0.306 Chirality : 0.044 0.342 4449 Planarity : 0.003 0.040 4631 Dihedral : 17.725 168.161 5138 Min Nonbonded Distance : 1.019 Molprobity Statistics. All-atom Clashscore : 2.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 1.31 % Allowed : 8.43 % Favored : 90.26 % 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: -0.31 (0.15), residues: 3141 helix: 1.26 (0.18), residues: 922 sheet: -0.24 (0.23), residues: 518 loop : -1.02 (0.14), residues: 1701 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 111 TYR 0.012 0.001 TYR A 751 PHE 0.014 0.001 PHE E 146 TRP 0.006 0.001 TRP A 759 HIS 0.006 0.001 HIS A 232 Details of bonding type rmsd/Z covalent geometry : bond 0.00420 / 0.19 (28870) covalent geometry : angle 0.53313 / 0.31 (39605) hydrogen bonds : bond 0.04742 / 3.24 ( 997) hydrogen bonds : angle 4.37516 / 3.04 ( 2707) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 89 time to evaluate : 1.077 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 40 LEU cc_start: 0.4835 (OUTLIER) cc_final: 0.4402 (pt) REVERT: C 125 TYR cc_start: 0.7873 (p90) cc_final: 0.7598 (p90) REVERT: A 321 GLU cc_start: 0.8887 (pt0) cc_final: 0.8594 (pm20) REVERT: A 369 GLN cc_start: 0.8617 (OUTLIER) cc_final: 0.8406 (pt0) REVERT: A 540 MET cc_start: 0.8976 (tpp) cc_final: 0.8553 (tpp) REVERT: A 629 MET cc_start: 0.8539 (mtp) cc_final: 0.8257 (mtp) REVERT: A 700 GLU cc_start: 0.9111 (tt0) cc_final: 0.8374 (pp20) REVERT: A 705 GLU cc_start: 0.8661 (OUTLIER) cc_final: 0.8250 (mp0) REVERT: D 202 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8771 (mp0) REVERT: D 222 ASN cc_start: 0.8962 (OUTLIER) cc_final: 0.8701 (p0) REVERT: D 315 LYS cc_start: 0.8156 (ttpt) cc_final: 0.7908 (tmmt) outliers start: 36 outliers final: 25 residues processed: 121 average time/residue: 0.1848 time to fit residues: 37.5300 Evaluate side-chains 116 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 87 time to evaluate : 1.064 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 129 PHE Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain G residue 58 ASP Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 243 CYS Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 113 THR Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 205 VAL Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain A residue 157 HIS Chi-restraints excluded: chain A residue 369 GLN Chi-restraints excluded: chain A residue 392 LEU Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 705 GLU Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 222 ASN Chi-restraints excluded: chain E residue 29 THR Chi-restraints excluded: chain E residue 103 LYS Chi-restraints excluded: chain E residue 165 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 20 optimal weight: 3.9990 chunk 243 optimal weight: 4.9990 chunk 65 optimal weight: 0.6980 chunk 44 optimal weight: 6.9990 chunk 172 optimal weight: 9.9990 chunk 57 optimal weight: 2.9990 chunk 320 optimal weight: 0.9990 chunk 8 optimal weight: 40.0000 chunk 175 optimal weight: 10.0000 chunk 136 optimal weight: 3.9990 chunk 255 optimal weight: 0.0980 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 528 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 = 0.3534 r_free = 0.3534 target = 0.084269 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 78)----------------| | r_work = 0.2824 r_free = 0.2824 target = 0.051504 restraints weight = 73789.758| |-----------------------------------------------------------------------------| r_work (start): 0.2767 rms_B_bonded: 3.42 r_work: 0.2629 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.2629 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8750 moved from start: 0.1769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 28870 Z= 0.121 Angle : 0.500 8.337 39605 Z= 0.288 Chirality : 0.042 0.339 4449 Planarity : 0.003 0.041 4631 Dihedral : 17.774 168.308 5138 Min Nonbonded Distance : 1.085 Molprobity Statistics. All-atom Clashscore : 2.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 1.20 % Allowed : 8.94 % Favored : 89.86 % 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: -0.19 (0.15), residues: 3141 helix: 1.33 (0.18), residues: 923 sheet: 0.13 (0.24), residues: 481 loop : -1.02 (0.13), residues: 1737 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 111 TYR 0.014 0.001 TYR A 751 PHE 0.013 0.001 PHE F 146 TRP 0.005 0.001 TRP A 759 HIS 0.006 0.001 HIS A 232 Details of bonding type rmsd/Z covalent geometry : bond 0.00255 / 0.12 (28870) covalent geometry : angle 0.49952 / 0.29 (39605) hydrogen bonds : bond 0.04047 / 2.76 ( 997) hydrogen bonds : angle 4.25174 / 2.96 ( 2707) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 86 time to evaluate : 1.063 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 40 LEU cc_start: 0.4718 (OUTLIER) cc_final: 0.4304 (pt) REVERT: C 125 TYR cc_start: 0.7921 (p90) cc_final: 0.7630 (p90) REVERT: B 287 MET cc_start: 0.9075 (ptm) cc_final: 0.8822 (ptm) REVERT: A 321 GLU cc_start: 0.8881 (pt0) cc_final: 0.8636 (pm20) REVERT: A 417 ASP cc_start: 0.9067 (OUTLIER) cc_final: 0.8838 (p0) REVERT: A 540 MET cc_start: 0.8999 (tpp) cc_final: 0.8571 (tpp) REVERT: A 629 MET cc_start: 0.8500 (mtp) cc_final: 0.8230 (mtp) REVERT: A 700 GLU cc_start: 0.9107 (tt0) cc_final: 0.8367 (pp20) REVERT: A 705 GLU cc_start: 0.8640 (OUTLIER) cc_final: 0.8247 (mp0) REVERT: D 202 GLU cc_start: 0.9072 (mm-30) cc_final: 0.8718 (mp0) REVERT: D 222 ASN cc_start: 0.8960 (OUTLIER) cc_final: 0.8700 (p0) outliers start: 33 outliers final: 23 residues processed: 115 average time/residue: 0.1788 time to fit residues: 34.7756 Evaluate side-chains 112 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 85 time to evaluate : 1.090 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 129 PHE Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain G residue 58 ASP Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 243 CYS Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 113 THR Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 205 VAL Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 705 GLU Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain D residue 222 ASN Chi-restraints excluded: chain E residue 103 LYS Chi-restraints excluded: chain E residue 165 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 279 optimal weight: 9.9990 chunk 293 optimal weight: 10.0000 chunk 145 optimal weight: 50.0000 chunk 18 optimal weight: 3.9990 chunk 81 optimal weight: 0.0370 chunk 173 optimal weight: 20.0000 chunk 19 optimal weight: 3.9990 chunk 176 optimal weight: 0.9990 chunk 298 optimal weight: 5.9990 chunk 0 optimal weight: 70.0000 chunk 272 optimal weight: 8.9990 overall best weight: 3.0066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 528 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 = 0.3519 r_free = 0.3519 target = 0.083503 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 74)----------------| | r_work = 0.2802 r_free = 0.2802 target = 0.050662 restraints weight = 74110.097| |-----------------------------------------------------------------------------| r_work (start): 0.2745 rms_B_bonded: 3.43 r_work: 0.2606 rms_B_bonded: 3.78 restraints_weight: 0.5000 r_work (final): 0.2606 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8772 moved from start: 0.1789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 28870 Z= 0.172 Angle : 0.526 11.512 39605 Z= 0.299 Chirality : 0.043 0.342 4449 Planarity : 0.003 0.040 4631 Dihedral : 17.775 167.411 5138 Min Nonbonded Distance : 1.033 Molprobity Statistics. All-atom Clashscore : 2.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.47 % Favored : 96.53 % Rotamer: Outliers : 1.13 % Allowed : 9.38 % Favored : 89.50 % 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: -0.22 (0.15), residues: 3141 helix: 1.34 (0.18), residues: 923 sheet: -0.17 (0.23), residues: 515 loop : -0.99 (0.14), residues: 1703 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG F 262 TYR 0.012 0.001 TYR A 751 PHE 0.013 0.001 PHE E 146 TRP 0.006 0.001 TRP A 759 HIS 0.006 0.001 HIS A 232 Details of bonding type rmsd/Z covalent geometry : bond 0.00387 / 0.17 (28870) covalent geometry : angle 0.52591 / 0.30 (39605) hydrogen bonds : bond 0.04446 / 3.04 ( 997) hydrogen bonds : angle 4.26748 / 2.97 ( 2707) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 86 time to evaluate : 1.156 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 40 LEU cc_start: 0.4678 (OUTLIER) cc_final: 0.4270 (pt) REVERT: C 125 TYR cc_start: 0.7828 (p90) cc_final: 0.7551 (p90) REVERT: B 8 ASP cc_start: 0.8469 (t0) cc_final: 0.8121 (t0) REVERT: A 321 GLU cc_start: 0.8894 (pt0) cc_final: 0.8619 (pm20) REVERT: A 417 ASP cc_start: 0.9029 (OUTLIER) cc_final: 0.8763 (p0) REVERT: A 540 MET cc_start: 0.9014 (tpp) cc_final: 0.8583 (tpp) REVERT: A 629 MET cc_start: 0.8529 (mtp) cc_final: 0.8251 (mtp) REVERT: A 652 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8428 (ptmt) REVERT: A 700 GLU cc_start: 0.9119 (tt0) cc_final: 0.8377 (pp20) REVERT: A 705 GLU cc_start: 0.8646 (OUTLIER) cc_final: 0.8245 (mp0) REVERT: D 202 GLU cc_start: 0.9109 (mm-30) cc_final: 0.8767 (mp0) REVERT: D 222 ASN cc_start: 0.8977 (OUTLIER) cc_final: 0.8717 (p0) REVERT: D 315 LYS cc_start: 0.8159 (ttpt) cc_final: 0.7924 (tmmt) outliers start: 31 outliers final: 24 residues processed: 114 average time/residue: 0.1794 time to fit residues: 34.3230 Evaluate side-chains 114 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 85 time to evaluate : 1.101 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 129 PHE Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain G residue 58 ASP Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 243 CYS Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 113 THR Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 205 VAL Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain A residue 417 ASP Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 652 LYS Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 705 GLU Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain D residue 222 ASN Chi-restraints excluded: chain E residue 29 THR Chi-restraints excluded: chain E residue 103 LYS Chi-restraints excluded: chain E residue 165 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 314 optimal weight: 4.9990 chunk 298 optimal weight: 3.9990 chunk 102 optimal weight: 8.9990 chunk 203 optimal weight: 6.9990 chunk 109 optimal weight: 1.9990 chunk 279 optimal weight: 6.9990 chunk 213 optimal weight: 9.9990 chunk 53 optimal weight: 7.9990 chunk 58 optimal weight: 5.9990 chunk 256 optimal weight: 10.0000 chunk 25 optimal weight: 0.9980 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... G 23 ASN A 307 ASN A 369 GLN ** A 528 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 183 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3509 r_free = 0.3509 target = 0.082963 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.2786 r_free = 0.2786 target = 0.050088 restraints weight = 74058.789| |-----------------------------------------------------------------------------| r_work (start): 0.2730 rms_B_bonded: 3.41 r_work: 0.2592 rms_B_bonded: 3.76 restraints_weight: 0.5000 r_work (final): 0.2592 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8784 moved from start: 0.1814 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 28870 Z= 0.197 Angle : 0.547 10.521 39605 Z= 0.310 Chirality : 0.044 0.344 4449 Planarity : 0.003 0.040 4631 Dihedral : 17.800 166.514 5138 Min Nonbonded Distance : 1.031 Molprobity Statistics. All-atom Clashscore : 2.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 1.24 % Allowed : 9.41 % Favored : 89.35 % 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: -0.23 (0.15), residues: 3141 helix: 1.38 (0.18), residues: 915 sheet: -0.21 (0.23), residues: 515 loop : -1.01 (0.14), residues: 1711 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG F 91 TYR 0.017 0.001 TYR C 112 PHE 0.014 0.001 PHE E 146 TRP 0.005 0.001 TRP A 759 HIS 0.007 0.001 HIS A 232 Details of bonding type rmsd/Z covalent geometry : bond 0.00449 / 0.20 (28870) covalent geometry : angle 0.54679 / 0.31 (39605) hydrogen bonds : bond 0.04680 / 3.20 ( 997) hydrogen bonds : angle 4.32173 / 3.01 ( 2707) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 124 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 90 time to evaluate : 1.091 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 40 LEU cc_start: 0.4755 (OUTLIER) cc_final: 0.4347 (pt) REVERT: C 125 TYR cc_start: 0.7853 (p90) cc_final: 0.7541 (p90) REVERT: G 1 MET cc_start: 0.6114 (tmm) cc_final: 0.5885 (tpt) REVERT: A 540 MET cc_start: 0.9026 (tpp) cc_final: 0.8549 (tpp) REVERT: A 629 MET cc_start: 0.8540 (mtp) cc_final: 0.8264 (mtp) REVERT: A 652 LYS cc_start: 0.8712 (OUTLIER) cc_final: 0.8459 (ptmt) REVERT: A 700 GLU cc_start: 0.9118 (tt0) cc_final: 0.8377 (pp20) REVERT: A 705 GLU cc_start: 0.8665 (OUTLIER) cc_final: 0.8282 (mp0) REVERT: D 202 GLU cc_start: 0.9144 (mm-30) cc_final: 0.8797 (mp0) REVERT: D 222 ASN cc_start: 0.8997 (OUTLIER) cc_final: 0.8739 (p0) REVERT: D 315 LYS cc_start: 0.8168 (ttpt) cc_final: 0.7945 (tmmt) outliers start: 34 outliers final: 26 residues processed: 120 average time/residue: 0.1895 time to fit residues: 37.8459 Evaluate side-chains 118 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 88 time to evaluate : 1.227 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 129 PHE Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain G residue 58 ASP Chi-restraints excluded: chain G residue 263 LEU Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 243 CYS Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 113 THR Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 205 VAL Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 652 LYS Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 705 GLU Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 222 ASN Chi-restraints excluded: chain E residue 29 THR Chi-restraints excluded: chain E residue 103 LYS Chi-restraints excluded: chain E residue 165 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 79 optimal weight: 4.9990 chunk 270 optimal weight: 8.9990 chunk 48 optimal weight: 3.9990 chunk 308 optimal weight: 4.9990 chunk 103 optimal weight: 0.8980 chunk 33 optimal weight: 4.9990 chunk 24 optimal weight: 0.9980 chunk 306 optimal weight: 0.0970 chunk 178 optimal weight: 8.9990 chunk 221 optimal weight: 9.9990 chunk 305 optimal weight: 8.9990 overall best weight: 2.1982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 528 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 = 0.3543 r_free = 0.3543 target = 0.085253 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.2844 r_free = 0.2844 target = 0.052386 restraints weight = 73808.415| |-----------------------------------------------------------------------------| r_work (start): 0.2753 rms_B_bonded: 3.44 r_work: 0.2616 rms_B_bonded: 3.78 restraints_weight: 0.5000 r_work (final): 0.2616 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8768 moved from start: 0.1909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 28870 Z= 0.139 Angle : 0.524 10.549 39605 Z= 0.297 Chirality : 0.043 0.342 4449 Planarity : 0.003 0.040 4631 Dihedral : 17.820 166.582 5138 Min Nonbonded Distance : 1.064 Molprobity Statistics. All-atom Clashscore : 2.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.28 % Favored : 96.72 % Rotamer: Outliers : 1.20 % Allowed : 9.63 % Favored : 89.17 % 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: -0.22 (0.15), residues: 3141 helix: 1.36 (0.18), residues: 922 sheet: -0.16 (0.23), residues: 506 loop : -0.99 (0.14), residues: 1713 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG F 262 TYR 0.020 0.001 TYR C 112 PHE 0.013 0.001 PHE F 146 TRP 0.005 0.001 TRP A 661 HIS 0.006 0.001 HIS A 232 Details of bonding type rmsd/Z covalent geometry : bond 0.00303 / 0.14 (28870) covalent geometry : angle 0.52360 / 0.30 (39605) hydrogen bonds : bond 0.04179 / 2.85 ( 997) hydrogen bonds : angle 4.24476 / 2.95 ( 2707) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 90 time to evaluate : 1.070 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 40 LEU cc_start: 0.4711 (OUTLIER) cc_final: 0.4332 (pt) REVERT: C 125 TYR cc_start: 0.7787 (p90) cc_final: 0.7495 (p90) REVERT: G 1 MET cc_start: 0.6085 (tmm) cc_final: 0.5831 (tpt) REVERT: A 540 MET cc_start: 0.9020 (tpp) cc_final: 0.8553 (tpp) REVERT: A 629 MET cc_start: 0.8524 (mtp) cc_final: 0.8252 (mtp) REVERT: A 652 LYS cc_start: 0.8683 (OUTLIER) cc_final: 0.8372 (ptmt) REVERT: A 700 GLU cc_start: 0.9127 (tt0) cc_final: 0.8445 (pp20) REVERT: A 705 GLU cc_start: 0.8658 (OUTLIER) cc_final: 0.8268 (mp0) REVERT: D 202 GLU cc_start: 0.9136 (mm-30) cc_final: 0.8770 (mp0) REVERT: D 222 ASN cc_start: 0.8961 (OUTLIER) cc_final: 0.8706 (p0) REVERT: D 315 LYS cc_start: 0.8163 (ttpt) cc_final: 0.7935 (tmmt) outliers start: 33 outliers final: 28 residues processed: 120 average time/residue: 0.1890 time to fit residues: 37.4098 Evaluate side-chains 118 residues out of total 2763 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 86 time to evaluate : 1.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 59 LEU Chi-restraints excluded: chain C residue 129 PHE Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 290 MET Chi-restraints excluded: chain G residue 58 ASP Chi-restraints excluded: chain H residue 39 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 243 CYS Chi-restraints excluded: chain I residue 97 LEU Chi-restraints excluded: chain I residue 112 ILE Chi-restraints excluded: chain I residue 113 THR Chi-restraints excluded: chain I residue 136 ASP Chi-restraints excluded: chain I residue 205 VAL Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain A residue 472 THR Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 652 LYS Chi-restraints excluded: chain A residue 698 VAL Chi-restraints excluded: chain A residue 705 GLU Chi-restraints excluded: chain A residue 725 THR Chi-restraints excluded: chain A residue 767 LEU Chi-restraints excluded: chain A residue 806 VAL Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 222 ASN Chi-restraints excluded: chain E residue 29 THR Chi-restraints excluded: chain E residue 103 LYS Chi-restraints excluded: chain E residue 165 THR Chi-restraints excluded: chain E residue 197 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 36 optimal weight: 5.9990 chunk 281 optimal weight: 9.9990 chunk 306 optimal weight: 1.9990 chunk 47 optimal weight: 9.9990 chunk 106 optimal weight: 4.9990 chunk 228 optimal weight: 7.9990 chunk 39 optimal weight: 5.9990 chunk 114 optimal weight: 0.6980 chunk 161 optimal weight: 8.9990 chunk 172 optimal weight: 20.0000 chunk 63 optimal weight: 2.9990 overall best weight: 3.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 528 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 = 0.3530 r_free = 0.3530 target = 0.084539 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.2827 r_free = 0.2827 target = 0.051714 restraints weight = 74263.926| |-----------------------------------------------------------------------------| r_work (start): 0.2736 rms_B_bonded: 3.45 r_work: 0.2597 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.2597 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8810 moved from start: 0.1919 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 28870 Z= 0.187 Angle : 0.547 10.569 39605 Z= 0.309 Chirality : 0.043 0.342 4449 Planarity : 0.003 0.042 4631 Dihedral : 17.805 165.664 5138 Min Nonbonded Distance : 1.031 Molprobity Statistics. All-atom Clashscore : 2.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.66 % Favored : 96.34 % Rotamer: Outliers : 1.24 % Allowed : 9.52 % Favored : 89.24 % 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: -0.24 (0.15), residues: 3141 helix: 1.38 (0.18), residues: 916 sheet: -0.20 (0.23), residues: 515 loop : -1.01 (0.14), residues: 1710 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 111 TYR 0.022 0.001 TYR C 112 PHE 0.014 0.001 PHE E 146 TRP 0.005 0.001 TRP A 169 HIS 0.007 0.001 HIS A 232 Details of bonding type rmsd/Z covalent geometry : bond 0.00426 / 0.19 (28870) covalent geometry : angle 0.54708 / 0.31 (39605) hydrogen bonds : bond 0.04594 / 3.14 ( 997) hydrogen bonds : angle 4.29932 / 2.99 ( 2707) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7215.81 seconds wall clock time: 124 minutes 29.68 seconds (7469.68 seconds total)