Starting phenix.real_space_refine on Thu Jun 26 03:13:32 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8urw_42502/06_2025/8urw_42502.cif Found real_map, /net/cci-nas-00/data/ceres_data/8urw_42502/06_2025/8urw_42502.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.79 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8urw_42502/06_2025/8urw_42502.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8urw_42502/06_2025/8urw_42502.map" model { file = "/net/cci-nas-00/data/ceres_data/8urw_42502/06_2025/8urw_42502.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8urw_42502/06_2025/8urw_42502.cif" } resolution = 2.79 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.035 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: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 97 5.49 5 Mg 1 5.21 5 S 85 5.16 5 C 18400 2.51 5 N 5353 2.21 5 O 5958 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 48 residue(s): 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 29896 Number of models: 1 Model: "" Number of chains: 13 Chain: "A" Number of atoms: 1738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 1738 Classifications: {'peptide': 227} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 216} Chain: "B" Number of atoms: 1738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 1738 Classifications: {'peptide': 227} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 216} Chain: "C" Number of atoms: 8529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1080, 8529 Classifications: {'peptide': 1080} Link IDs: {'PTRANS': 61, 'TRANS': 1018} Chain: "D" Number of atoms: 4961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 620, 4961 Classifications: {'peptide': 620} Link IDs: {'PTRANS': 32, 'TRANS': 587} Chain: "E" Number of atoms: 529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 529 Classifications: {'peptide': 65} Link IDs: {'PTRANS': 1, 'TRANS': 63} Chain: "Z" Number of atoms: 9461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1235, 9461 Classifications: {'peptide': 1235} Link IDs: {'PTRANS': 46, 'TRANS': 1188} Chain: "G" Number of atoms: 957 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 957 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 8, 'TRANS': 111} Chain: "N" Number of atoms: 825 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 825 Classifications: {'DNA': 40} Link IDs: {'rna3p': 39} Chain: "T" Number of atoms: 815 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 815 Classifications: {'DNA': 40} Link IDs: {'rna3p': 39} Chain: "R" Number of atoms: 311 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 311 Classifications: {'RNA': 14} Modifications used: {'rna2p_pur': 3, 'rna3p_pur': 9, 'rna3p_pyr': 1} Link IDs: {'rna2p': 3, 'rna3p': 10} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Z" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 29 Unusual residues: {'CTP': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 12545 SG CYS D 70 93.293 111.943 114.118 1.00128.39 S ATOM 12561 SG CYS D 72 92.762 114.242 116.793 1.00123.83 S ATOM 12670 SG CYS D 85 96.125 112.281 116.665 1.00129.15 S ATOM 12696 SG CYS D 88 92.929 110.499 117.687 1.00131.04 S ATOM 19221 SG CYS Z 221 97.479 47.868 86.292 1.00 73.95 S ATOM 19777 SG CYS Z 295 94.501 49.797 87.703 1.00 59.75 S ATOM 19826 SG CYS Z 302 95.949 50.640 84.234 1.00 54.28 S ATOM 19850 SG CYS Z 305 93.943 47.566 84.704 1.00 63.60 S Time building chain proxies: 15.81, per 1000 atoms: 0.53 Number of scatterers: 29896 At special positions: 0 Unit cell: (126.54, 152.19, 231.705, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 85 16.00 P 97 15.00 Mg 1 11.99 O 5958 8.00 N 5353 7.00 C 18400 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: 7.04 Conformation dependent library (CDL) restraints added in 3.3 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 702 " pdb="ZN ZN D 702 " - pdb=" SG CYS D 70 " pdb="ZN ZN D 702 " - pdb=" SG CYS D 72 " pdb="ZN ZN D 702 " - pdb=" SG CYS D 85 " pdb="ZN ZN D 702 " - pdb=" SG CYS D 88 " pdb=" ZN Z1401 " pdb="ZN ZN Z1401 " - pdb=" SG CYS Z 302 " pdb="ZN ZN Z1401 " - pdb=" SG CYS Z 305 " pdb="ZN ZN Z1401 " - pdb=" SG CYS Z 221 " pdb="ZN ZN Z1401 " - pdb=" SG CYS Z 295 " Number of angles added : 12 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6580 Finding SS restraints... Secondary structure from input PDB file: 103 helices and 50 sheets defined 31.6% alpha, 17.5% beta 36 base pairs and 69 stacking pairs defined. Time for finding SS restraints: 9.50 Creating SS restraints... Processing helix chain 'A' and resid 30 through 46 removed outlier: 4.016A pdb=" N THR A 34 " --> pdb=" O GLY A 30 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ALA A 38 " --> pdb=" O THR A 34 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N SER A 45 " --> pdb=" O ARG A 41 " (cutoff:3.500A) Processing helix chain 'A' and resid 73 through 83 removed outlier: 3.718A pdb=" N GLU A 83 " --> pdb=" O LEU A 79 " (cutoff:3.500A) Processing helix chain 'A' and resid 109 through 111 No H-bonds generated for 'chain 'A' and resid 109 through 111' Processing helix chain 'A' and resid 204 through 221 Processing helix chain 'A' and resid 222 through 224 No H-bonds generated for 'chain 'A' and resid 222 through 224' Processing helix chain 'B' and resid 30 through 46 removed outlier: 3.860A pdb=" N THR B 34 " --> pdb=" O GLY B 30 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N SER B 45 " --> pdb=" O ARG B 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 73 through 82 Processing helix chain 'B' and resid 109 through 111 No H-bonds generated for 'chain 'B' and resid 109 through 111' Processing helix chain 'B' and resid 204 through 221 Processing helix chain 'B' and resid 222 through 224 No H-bonds generated for 'chain 'B' and resid 222 through 224' Processing helix chain 'C' and resid 18 through 38 removed outlier: 3.802A pdb=" N ARG C 22 " --> pdb=" O VAL C 18 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N LEU C 33 " --> pdb=" O LEU C 29 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N ILE C 34 " --> pdb=" O GLU C 30 " (cutoff:3.500A) Processing helix chain 'C' and resid 67 through 74 Processing helix chain 'C' and resid 182 through 189 Processing helix chain 'C' and resid 192 through 199 removed outlier: 3.699A pdb=" N LYS C 199 " --> pdb=" O GLU C 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 202 through 214 removed outlier: 4.152A pdb=" N TYR C 206 " --> pdb=" O HIS C 202 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN C 207 " --> pdb=" O PRO C 203 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS C 208 " --> pdb=" O GLU C 204 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N THR C 209 " --> pdb=" O TYR C 205 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 230 Processing helix chain 'C' and resid 236 through 249 Processing helix chain 'C' and resid 256 through 269 removed outlier: 3.788A pdb=" N GLY C 260 " --> pdb=" O LEU C 256 " (cutoff:3.500A) Processing helix chain 'C' and resid 280 through 296 removed outlier: 3.589A pdb=" N ILE C 284 " --> pdb=" O THR C 280 " (cutoff:3.500A) Processing helix chain 'C' and resid 308 through 310 No H-bonds generated for 'chain 'C' and resid 308 through 310' Processing helix chain 'C' and resid 316 through 343 removed outlier: 3.729A pdb=" N ASN C 323 " --> pdb=" O GLU C 319 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLN C 324 " --> pdb=" O LEU C 320 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG C 334 " --> pdb=" O ASN C 330 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ILE C 335 " --> pdb=" O ARG C 331 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N SER C 343 " --> pdb=" O ARG C 339 " (cutoff:3.500A) Processing helix chain 'C' and resid 349 through 354 removed outlier: 3.945A pdb=" N VAL C 354 " --> pdb=" O ALA C 351 " (cutoff:3.500A) Processing helix chain 'C' and resid 356 through 369 removed outlier: 3.999A pdb=" N VAL C 360 " --> pdb=" O PRO C 356 " (cutoff:3.500A) Processing helix chain 'C' and resid 380 through 388 removed outlier: 3.639A pdb=" N LYS C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) Processing helix chain 'C' and resid 406 through 410 removed outlier: 3.623A pdb=" N ASP C 410 " --> pdb=" O ALA C 407 " (cutoff:3.500A) Processing helix chain 'C' and resid 412 through 416 removed outlier: 3.834A pdb=" N TYR C 416 " --> pdb=" O PRO C 413 " (cutoff:3.500A) Processing helix chain 'C' and resid 526 through 531 removed outlier: 3.503A pdb=" N LEU C 530 " --> pdb=" O ALA C 527 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE C 531 " --> pdb=" O THR C 528 " (cutoff:3.500A) Processing helix chain 'C' and resid 533 through 537 Processing helix chain 'C' and resid 538 through 550 removed outlier: 3.886A pdb=" N ARG C 550 " --> pdb=" O SER C 546 " (cutoff:3.500A) Processing helix chain 'C' and resid 567 through 574 Processing helix chain 'C' and resid 676 through 681 Processing helix chain 'C' and resid 714 through 718 removed outlier: 3.503A pdb=" N ALA C 717 " --> pdb=" O GLY C 714 " (cutoff:3.500A) Processing helix chain 'C' and resid 752 through 763 removed outlier: 4.246A pdb=" N LYS C 756 " --> pdb=" O PRO C 752 " (cutoff:3.500A) Processing helix chain 'C' and resid 857 through 863 removed outlier: 4.153A pdb=" N SER C 861 " --> pdb=" O LEU C 857 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG C 862 " --> pdb=" O GLY C 858 " (cutoff:3.500A) Processing helix chain 'C' and resid 865 through 881 removed outlier: 3.846A pdb=" N PHE C 869 " --> pdb=" O VAL C 865 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA C 876 " --> pdb=" O MET C 872 " (cutoff:3.500A) Processing helix chain 'C' and resid 889 through 894 removed outlier: 4.211A pdb=" N MET C 892 " --> pdb=" O PHE C 889 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR C 893 " --> pdb=" O ASP C 890 " (cutoff:3.500A) Processing helix chain 'C' and resid 896 through 914 Processing helix chain 'C' and resid 915 through 919 removed outlier: 3.569A pdb=" N VAL C 918 " --> pdb=" O GLN C 915 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N PHE C 919 " --> pdb=" O PRO C 916 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 915 through 919' Processing helix chain 'C' and resid 955 through 959 Processing helix chain 'C' and resid 978 through 982 removed outlier: 3.505A pdb=" N GLN C 981 " --> pdb=" O GLY C 978 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN C 982 " --> pdb=" O LYS C 979 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 978 through 982' Processing helix chain 'C' and resid 988 through 999 Processing helix chain 'C' and resid 1000 through 1009 removed outlier: 3.847A pdb=" N LEU C1004 " --> pdb=" O ALA C1000 " (cutoff:3.500A) Processing helix chain 'C' and resid 1016 through 1028 removed outlier: 3.533A pdb=" N GLU C1020 " --> pdb=" O GLN C1016 " (cutoff:3.500A) Processing helix chain 'C' and resid 1037 through 1049 removed outlier: 3.962A pdb=" N LYS C1041 " --> pdb=" O PRO C1037 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 25 removed outlier: 3.695A pdb=" N GLY D 25 " --> pdb=" O ILE D 21 " (cutoff:3.500A) Processing helix chain 'D' and resid 58 through 63 Processing helix chain 'D' and resid 94 through 100 removed outlier: 3.893A pdb=" N VAL D 97 " --> pdb=" O GLU D 94 " (cutoff:3.500A) Processing helix chain 'D' and resid 122 through 129 Processing helix chain 'D' and resid 131 through 139 Processing helix chain 'D' and resid 162 through 174 Processing helix chain 'D' and resid 191 through 198 removed outlier: 3.840A pdb=" N LEU D 195 " --> pdb=" O ALA D 191 " (cutoff:3.500A) Processing helix chain 'D' and resid 200 through 214 removed outlier: 4.172A pdb=" N ALA D 213 " --> pdb=" O ARG D 209 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N GLU D 214 " --> pdb=" O GLN D 210 " (cutoff:3.500A) Processing helix chain 'D' and resid 217 through 236 removed outlier: 3.632A pdb=" N LEU D 223 " --> pdb=" O LYS D 219 " (cutoff:3.500A) Processing helix chain 'D' and resid 239 through 242 Processing helix chain 'D' and resid 252 through 256 Processing helix chain 'D' and resid 269 through 291 removed outlier: 3.945A pdb=" N ASP D 273 " --> pdb=" O SER D 269 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE D 291 " --> pdb=" O ARG D 287 " (cutoff:3.500A) Processing helix chain 'D' and resid 297 through 314 Processing helix chain 'D' and resid 333 through 337 removed outlier: 3.523A pdb=" N ILE D 336 " --> pdb=" O LEU D 333 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ILE D 337 " --> pdb=" O SER D 334 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 333 through 337' Processing helix chain 'D' and resid 342 through 348 removed outlier: 3.625A pdb=" N LEU D 348 " --> pdb=" O PHE D 344 " (cutoff:3.500A) Processing helix chain 'D' and resid 376 through 383 removed outlier: 3.748A pdb=" N GLU D 381 " --> pdb=" O GLU D 377 " (cutoff:3.500A) Processing helix chain 'D' and resid 383 through 394 Processing helix chain 'D' and resid 399 through 410 Processing helix chain 'D' and resid 412 through 422 removed outlier: 3.834A pdb=" N ASP D 416 " --> pdb=" O PRO D 412 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU D 420 " --> pdb=" O ASP D 416 " (cutoff:3.500A) Processing helix chain 'D' and resid 436 through 438 No H-bonds generated for 'chain 'D' and resid 436 through 438' Processing helix chain 'D' and resid 456 through 458 No H-bonds generated for 'chain 'D' and resid 456 through 458' Processing helix chain 'D' and resid 459 through 464 Processing helix chain 'D' and resid 479 through 490 removed outlier: 3.518A pdb=" N MET D 490 " --> pdb=" O ALA D 486 " (cutoff:3.500A) Processing helix chain 'D' and resid 510 through 520 removed outlier: 3.733A pdb=" N LEU D 514 " --> pdb=" O GLN D 510 " (cutoff:3.500A) Processing helix chain 'D' and resid 537 through 546 removed outlier: 3.826A pdb=" N ILE D 541 " --> pdb=" O LEU D 537 " (cutoff:3.500A) Processing helix chain 'D' and resid 608 through 622 Processing helix chain 'E' and resid 8 through 22 removed outlier: 3.758A pdb=" N LEU E 12 " --> pdb=" O ASP E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 25 through 47 removed outlier: 3.612A pdb=" N ASN E 47 " --> pdb=" O GLU E 43 " (cutoff:3.500A) Processing helix chain 'E' and resid 55 through 69 removed outlier: 3.633A pdb=" N LEU E 68 " --> pdb=" O MET E 64 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ASN E 69 " --> pdb=" O SER E 65 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 31 Processing helix chain 'Z' and resid 34 through 55 removed outlier: 4.032A pdb=" N VAL Z 38 " --> pdb=" O ALA Z 34 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N THR Z 52 " --> pdb=" O PHE Z 48 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ARG Z 53 " --> pdb=" O ARG Z 49 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ALA Z 54 " --> pdb=" O TYR Z 50 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLY Z 55 " --> pdb=" O ALA Z 51 " (cutoff:3.500A) Processing helix chain 'Z' and resid 68 through 90 removed outlier: 3.869A pdb=" N LEU Z 72 " --> pdb=" O SER Z 68 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY Z 90 " --> pdb=" O ARG Z 86 " (cutoff:3.500A) Processing helix chain 'Z' and resid 93 through 124 removed outlier: 3.726A pdb=" N ASP Z 124 " --> pdb=" O PHE Z 120 " (cutoff:3.500A) Processing helix chain 'Z' and resid 127 through 134 Processing helix chain 'Z' and resid 140 through 149 removed outlier: 3.559A pdb=" N VAL Z 144 " --> pdb=" O ASN Z 140 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLN Z 146 " --> pdb=" O SER Z 142 " (cutoff:3.500A) Processing helix chain 'Z' and resid 175 through 194 removed outlier: 3.920A pdb=" N TYR Z 184 " --> pdb=" O ILE Z 180 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLY Z 185 " --> pdb=" O ILE Z 181 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA Z 194 " --> pdb=" O LEU Z 190 " (cutoff:3.500A) Processing helix chain 'Z' and resid 196 through 211 removed outlier: 4.407A pdb=" N SER Z 200 " --> pdb=" O ARG Z 196 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER Z 211 " --> pdb=" O LEU Z 207 " (cutoff:3.500A) Processing helix chain 'Z' and resid 241 through 246 removed outlier: 3.879A pdb=" N ARG Z 245 " --> pdb=" O PRO Z 241 " (cutoff:3.500A) Processing helix chain 'Z' and resid 272 through 282 Processing helix chain 'Z' and resid 291 through 295 removed outlier: 3.757A pdb=" N CYS Z 295 " --> pdb=" O PRO Z 292 " (cutoff:3.500A) Processing helix chain 'Z' and resid 302 through 307 removed outlier: 3.562A pdb=" N GLY Z 307 " --> pdb=" O GLN Z 303 " (cutoff:3.500A) Processing helix chain 'Z' and resid 321 through 331 removed outlier: 3.869A pdb=" N ILE Z 325 " --> pdb=" O ALA Z 321 " (cutoff:3.500A) Processing helix chain 'Z' and resid 331 through 339 removed outlier: 3.882A pdb=" N THR Z 335 " --> pdb=" O GLY Z 331 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N MET Z 339 " --> pdb=" O THR Z 335 " (cutoff:3.500A) Processing helix chain 'Z' and resid 340 through 345 removed outlier: 3.504A pdb=" N HIS Z 343 " --> pdb=" O ARG Z 340 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR Z 344 " --> pdb=" O THR Z 341 " (cutoff:3.500A) Processing helix chain 'Z' and resid 990 through 993 Processing helix chain 'Z' and resid 994 through 1003 removed outlier: 3.551A pdb=" N ILE Z 998 " --> pdb=" O GLY Z 994 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1025 through 1029 removed outlier: 3.945A pdb=" N ASP Z1028 " --> pdb=" O SER Z1025 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1072 through 1088 removed outlier: 3.605A pdb=" N LEU Z1076 " --> pdb=" O ASN Z1072 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU Z1077 " --> pdb=" O PRO Z1073 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLU Z1078 " --> pdb=" O HIS Z1074 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1091 through 1117 removed outlier: 4.137A pdb=" N GLN Z1117 " --> pdb=" O VAL Z1113 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1122 through 1132 removed outlier: 4.293A pdb=" N ILE Z1126 " --> pdb=" O SER Z1122 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLN Z1132 " --> pdb=" O VAL Z1128 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1155 through 1166 Processing helix chain 'Z' and resid 1181 through 1187 removed outlier: 3.792A pdb=" N SER Z1186 " --> pdb=" O ILE Z1182 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU Z1187 " --> pdb=" O THR Z1183 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1191 through 1197 removed outlier: 3.501A pdb=" N ALA Z1195 " --> pdb=" O SER Z1191 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1200 through 1212 Processing helix chain 'Z' and resid 1222 through 1227 Processing helix chain 'Z' and resid 1232 through 1236 removed outlier: 3.618A pdb=" N GLY Z1235 " --> pdb=" O ALA Z1232 " (cutoff:3.500A) Processing helix chain 'G' and resid 32 through 47 Processing helix chain 'G' and resid 91 through 100 Processing helix chain 'G' and resid 129 through 137 Processing sheet with id=AA1, first strand: chain 'A' and resid 4 through 12 removed outlier: 6.840A pdb=" N ARG A 21 " --> pdb=" O VAL A 8 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N SER A 10 " --> pdb=" O TYR A 19 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N TYR A 19 " --> pdb=" O SER A 10 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N ASP A 191 " --> pdb=" O PRO A 26 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 94 through 101 removed outlier: 3.923A pdb=" N GLN A 94 " --> pdb=" O VAL A 141 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL A 141 " --> pdb=" O GLN A 94 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA A 54 " --> pdb=" O LYS A 140 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N GLU A 142 " --> pdb=" O VAL A 52 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N VAL A 52 " --> pdb=" O GLU A 142 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N GLY A 144 " --> pdb=" O THR A 50 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N THR A 50 " --> pdb=" O GLY A 144 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 86 through 88 Processing sheet with id=AA4, first strand: chain 'A' and resid 104 through 107 Processing sheet with id=AA5, first strand: chain 'A' and resid 146 through 148 Processing sheet with id=AA6, first strand: chain 'B' and resid 4 through 12 removed outlier: 6.834A pdb=" N ARG B 21 " --> pdb=" O VAL B 8 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N SER B 10 " --> pdb=" O TYR B 19 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N TYR B 19 " --> pdb=" O SER B 10 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N ASP B 191 " --> pdb=" O PRO B 26 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 95 through 101 removed outlier: 7.257A pdb=" N GLU B 136 " --> pdb=" O ILE B 57 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ILE B 57 " --> pdb=" O GLU B 136 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N GLU B 138 " --> pdb=" O VAL B 55 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N VAL B 55 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N LYS B 140 " --> pdb=" O THR B 53 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA B 51 " --> pdb=" O GLU B 142 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 86 through 87 Processing sheet with id=AA9, first strand: chain 'B' and resid 105 through 107 removed outlier: 6.885A pdb=" N VAL B 106 " --> pdb=" O ILE B 126 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 146 through 148 Processing sheet with id=AB2, first strand: chain 'C' and resid 52 through 54 Processing sheet with id=AB3, first strand: chain 'C' and resid 52 through 54 removed outlier: 4.031A pdb=" N GLY C 104 " --> pdb=" O MET C 82 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N VAL C 84 " --> pdb=" O PHE C 102 " (cutoff:3.500A) removed outlier: 5.491A pdb=" N PHE C 102 " --> pdb=" O VAL C 84 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N THR C 86 " --> pdb=" O GLU C 100 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N GLU C 100 " --> pdb=" O THR C 86 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 115 through 117 Processing sheet with id=AB5, first strand: chain 'C' and resid 312 through 315 removed outlier: 6.419A pdb=" N ASN C 126 " --> pdb=" O SER C 392 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 133 through 141 removed outlier: 6.665A pdb=" N GLY C 133 " --> pdb=" O LEU C 152 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N LEU C 152 " --> pdb=" O GLY C 133 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N TYR C 135 " --> pdb=" O ALA C 150 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N ALA C 150 " --> pdb=" O TYR C 135 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N LYS C 137 " --> pdb=" O HIS C 148 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N HIS C 148 " --> pdb=" O LYS C 137 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N GLU C 139 " --> pdb=" O LEU C 146 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N LEU C 146 " --> pdb=" O GLU C 139 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N HIS C 148 " --> pdb=" O THR C 164 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS C 161 " --> pdb=" O ARG C 173 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 441 through 442 Processing sheet with id=AB8, first strand: chain 'C' and resid 459 through 460 Processing sheet with id=AB9, first strand: chain 'C' and resid 497 through 501 Processing sheet with id=AC1, first strand: chain 'C' and resid 579 through 580 removed outlier: 6.771A pdb=" N ILE C 579 " --> pdb=" O ILE C 639 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 585 through 591 removed outlier: 6.628A pdb=" N GLU C 596 " --> pdb=" O SER C 588 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N VAL C 590 " --> pdb=" O HIS C 594 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N HIS C 594 " --> pdb=" O VAL C 590 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 613 through 614 Processing sheet with id=AC4, first strand: chain 'C' and resid 926 through 927 removed outlier: 7.310A pdb=" N ILE C 672 " --> pdb=" O SER C 833 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N ILE C 835 " --> pdb=" O ILE C 672 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N ILE C 674 " --> pdb=" O ILE C 835 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU C 673 " --> pdb=" O VAL C 853 " (cutoff:3.500A) removed outlier: 9.419A pdb=" N ILE C 852 " --> pdb=" O ASN C 655 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N LEU C 657 " --> pdb=" O ILE C 852 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N LEU C 854 " --> pdb=" O LEU C 657 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N ALA C 659 " --> pdb=" O LEU C 854 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N THR C 943 " --> pdb=" O TYR C 660 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 686 through 697 removed outlier: 6.523A pdb=" N SER C 686 " --> pdb=" O LYS C 813 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N LYS C 813 " --> pdb=" O SER C 686 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N HIS C 688 " --> pdb=" O ALA C 811 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ALA C 811 " --> pdb=" O HIS C 688 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N GLU C 690 " --> pdb=" O TYR C 809 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N TYR C 809 " --> pdb=" O GLU C 690 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N PHE C 692 " --> pdb=" O ARG C 807 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ARG C 807 " --> pdb=" O PHE C 692 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N ILE C 694 " --> pdb=" O VAL C 805 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N VAL C 805 " --> pdb=" O ILE C 694 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ALA C 696 " --> pdb=" O ASN C 803 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASP C 786 " --> pdb=" O TYR C 809 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N ALA C 811 " --> pdb=" O VAL C 784 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N VAL C 784 " --> pdb=" O ALA C 811 " (cutoff:3.500A) removed outlier: 8.687A pdb=" N LYS C 813 " --> pdb=" O GLY C 782 " (cutoff:3.500A) removed outlier: 8.434A pdb=" N GLY C 782 " --> pdb=" O LYS C 813 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 705 through 706 Processing sheet with id=AC7, first strand: chain 'C' and resid 721 through 722 removed outlier: 3.781A pdb=" N ILE C 726 " --> pdb=" O ASP C 722 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 738 through 740 removed outlier: 3.607A pdb=" N VAL C 740 " --> pdb=" O LEU C 774 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 961 through 963 Processing sheet with id=AD1, first strand: chain 'C' and resid 985 through 987 removed outlier: 3.937A pdb=" N GLN C 985 " --> pdb=" O VAL D 353 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 1068 through 1069 Processing sheet with id=AD3, first strand: chain 'D' and resid 27 through 28 Processing sheet with id=AD4, first strand: chain 'D' and resid 103 through 112 removed outlier: 10.419A pdb=" N LEU D 107 " --> pdb=" O PRO D 249 " (cutoff:3.500A) removed outlier: 10.544A pdb=" N ALA D 109 " --> pdb=" O VAL D 247 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL D 247 " --> pdb=" O ALA D 109 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 160 through 161 removed outlier: 3.675A pdb=" N TYR D 144 " --> pdb=" O LEU D 161 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N VAL D 185 " --> pdb=" O LEU D 147 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 533 through 534 removed outlier: 6.833A pdb=" N ARG D 593 " --> pdb=" O LEU D 601 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N GLN D 603 " --> pdb=" O ARG D 591 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N ARG D 591 " --> pdb=" O GLN D 603 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N THR D 582 " --> pdb=" O ALA D 578 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'D' and resid 563 through 565 removed outlier: 6.687A pdb=" N GLU D 564 " --> pdb=" O ASN Z 12 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'Z' and resid 227 through 229 Processing sheet with id=AD9, first strand: chain 'Z' and resid 232 through 234 removed outlier: 6.696A pdb=" N MET Z 232 " --> pdb=" O LEU Z 239 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'Z' and resid 255 through 256 removed outlier: 3.910A pdb=" N ALA Z 265 " --> pdb=" O VAL Z 255 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'Z' and resid 354 through 357 removed outlier: 6.414A pdb=" N ARG Z 354 " --> pdb=" O GLU Z 427 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N GLU Z 427 " --> pdb=" O ARG Z 354 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N LEU Z 356 " --> pdb=" O LEU Z 425 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'Z' and resid 400 through 405 Processing sheet with id=AE4, first strand: chain 'Z' and resid 441 through 446 removed outlier: 6.581A pdb=" N ALA Z 441 " --> pdb=" O VAL Z 982 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL Z 982 " --> pdb=" O ALA Z 441 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N LYS Z 443 " --> pdb=" O LEU Z 980 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N LEU Z 980 " --> pdb=" O LYS Z 443 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N VAL Z 445 " --> pdb=" O LEU Z 978 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'Z' and resid 903 through 906 removed outlier: 6.757A pdb=" N GLN Z 949 " --> pdb=" O ARG Z 941 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'Z' and resid 903 through 906 removed outlier: 6.378A pdb=" N ILE Z 952 " --> pdb=" O ALA Z 484 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'Z' and resid 459 through 464 removed outlier: 6.342A pdb=" N VAL Z 459 " --> pdb=" O GLN Z 475 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'Z' and resid 486 through 489 removed outlier: 3.702A pdb=" N GLY Z 880 " --> pdb=" O VAL Z 504 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'Z' and resid 495 through 496 removed outlier: 6.836A pdb=" N ILE Z 874 " --> pdb=" O LEU Z 510 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER Z 850 " --> pdb=" O GLN Z 875 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'Z' and resid 1020 through 1021 Processing sheet with id=AF2, first strand: chain 'Z' and resid 1152 through 1154 Processing sheet with id=AF3, first strand: chain 'G' and resid 53 through 57 removed outlier: 3.625A pdb=" N GLN G 55 " --> pdb=" O ARG G 87 " (cutoff:3.500A) removed outlier: 7.566A pdb=" N ALA G 25 " --> pdb=" O PHE G 107 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N PHE G 107 " --> pdb=" O ALA G 25 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N GLN G 27 " --> pdb=" O ILE G 105 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'G' and resid 60 through 63 Processing sheet with id=AF5, first strand: chain 'G' and resid 109 through 110 977 hydrogen bonds defined for protein. 2682 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 98 hydrogen bonds 196 hydrogen bond angles 0 basepair planarities 36 basepair parallelities 69 stacking parallelities Total time for adding SS restraints: 13.68 Time building geometry restraints manager: 8.21 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: 8816 1.33 - 1.45: 4895 1.45 - 1.57: 16553 1.57 - 1.70: 190 1.70 - 1.82: 142 Bond restraints: 30596 Sorted by residual: bond pdb=" C5 CTP R 101 " pdb=" C6 CTP R 101 " ideal model delta sigma weight residual 1.390 1.340 0.050 2.00e-02 2.50e+03 6.26e+00 bond pdb=" C4 CTP R 101 " pdb=" N3 CTP R 101 " ideal model delta sigma weight residual 1.380 1.337 0.043 2.00e-02 2.50e+03 4.71e+00 bond pdb=" C4' CTP R 101 " pdb=" O4' CTP R 101 " ideal model delta sigma weight residual 1.410 1.452 -0.042 2.00e-02 2.50e+03 4.40e+00 bond pdb=" C5' CTP R 101 " pdb=" O5' CTP R 101 " ideal model delta sigma weight residual 1.410 1.446 -0.036 2.00e-02 2.50e+03 3.21e+00 bond pdb=" CB GLU D 571 " pdb=" CG GLU D 571 " ideal model delta sigma weight residual 1.520 1.565 -0.045 3.00e-02 1.11e+03 2.26e+00 ... (remaining 30591 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.43: 41516 2.43 - 4.87: 327 4.87 - 7.30: 21 7.30 - 9.74: 6 9.74 - 12.17: 6 Bond angle restraints: 41876 Sorted by residual: angle pdb=" N VAL Z 588 " pdb=" CA VAL Z 588 " pdb=" C VAL Z 588 " ideal model delta sigma weight residual 113.71 108.95 4.76 9.50e-01 1.11e+00 2.51e+01 angle pdb=" PB CTP R 101 " pdb=" O3B CTP R 101 " pdb=" PG CTP R 101 " ideal model delta sigma weight residual 120.50 132.67 -12.17 3.00e+00 1.11e-01 1.65e+01 angle pdb=" CA GLU D 571 " pdb=" CB GLU D 571 " pdb=" CG GLU D 571 " ideal model delta sigma weight residual 114.10 121.44 -7.34 2.00e+00 2.50e-01 1.35e+01 angle pdb=" PA CTP R 101 " pdb=" O3A CTP R 101 " pdb=" PB CTP R 101 " ideal model delta sigma weight residual 120.50 131.29 -10.79 3.00e+00 1.11e-01 1.29e+01 angle pdb=" CA TYR C 59 " pdb=" CB TYR C 59 " pdb=" CG TYR C 59 " ideal model delta sigma weight residual 113.90 120.28 -6.38 1.80e+00 3.09e-01 1.26e+01 ... (remaining 41871 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.80: 16875 32.80 - 65.60: 1449 65.60 - 98.40: 95 98.40 - 131.19: 2 131.19 - 163.99: 4 Dihedral angle restraints: 18425 sinusoidal: 8185 harmonic: 10240 Sorted by residual: dihedral pdb=" O3B CTP R 101 " pdb=" O3A CTP R 101 " pdb=" PB CTP R 101 " pdb=" PA CTP R 101 " ideal model delta sinusoidal sigma weight residual -39.29 124.70 -163.99 1 2.00e+01 2.50e-03 4.71e+01 dihedral pdb=" O1G CTP R 101 " pdb=" O3B CTP R 101 " pdb=" PG CTP R 101 " pdb=" PB CTP R 101 " ideal model delta sinusoidal sigma weight residual 82.72 -136.16 -141.12 1 2.00e+01 2.50e-03 4.27e+01 dihedral pdb=" CA ILE D 120 " pdb=" C ILE D 120 " pdb=" N PRO D 121 " pdb=" CA PRO D 121 " ideal model delta harmonic sigma weight residual 180.00 153.06 26.94 0 5.00e+00 4.00e-02 2.90e+01 ... (remaining 18422 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 3557 0.042 - 0.084: 814 0.084 - 0.126: 364 0.126 - 0.168: 25 0.168 - 0.210: 4 Chirality restraints: 4764 Sorted by residual: chirality pdb=" C2' CTP R 101 " pdb=" C1' CTP R 101 " pdb=" C3' CTP R 101 " pdb=" O2' CTP R 101 " both_signs ideal model delta sigma weight residual False -2.47 -2.68 0.21 2.00e-01 2.50e+01 1.10e+00 chirality pdb=" CA PRO Z1017 " pdb=" N PRO Z1017 " pdb=" C PRO Z1017 " pdb=" CB PRO Z1017 " both_signs ideal model delta sigma weight residual False 2.72 2.52 0.20 2.00e-01 2.50e+01 9.78e-01 chirality pdb=" C3' CTP R 101 " pdb=" C2' CTP R 101 " pdb=" C4' CTP R 101 " pdb=" O3' CTP R 101 " both_signs ideal model delta sigma weight residual False -2.47 -2.65 0.18 2.00e-01 2.50e+01 8.30e-01 ... (remaining 4761 not shown) Planarity restraints: 5181 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG Z1016 " -0.056 5.00e-02 4.00e+02 8.53e-02 1.16e+01 pdb=" N PRO Z1017 " 0.147 5.00e-02 4.00e+02 pdb=" CA PRO Z1017 " -0.045 5.00e-02 4.00e+02 pdb=" CD PRO Z1017 " -0.046 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CG GLU D 571 " -0.010 2.00e-02 2.50e+03 2.11e-02 4.47e+00 pdb=" CD GLU D 571 " 0.037 2.00e-02 2.50e+03 pdb=" OE1 GLU D 571 " -0.013 2.00e-02 2.50e+03 pdb=" OE2 GLU D 571 " -0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASP D 580 " -0.010 2.00e-02 2.50e+03 2.09e-02 4.36e+00 pdb=" CG ASP D 580 " 0.036 2.00e-02 2.50e+03 pdb=" OD1 ASP D 580 " -0.013 2.00e-02 2.50e+03 pdb=" OD2 ASP D 580 " -0.013 2.00e-02 2.50e+03 ... (remaining 5178 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 4255 2.76 - 3.30: 25227 3.30 - 3.83: 46434 3.83 - 4.37: 53288 4.37 - 4.90: 95007 Nonbonded interactions: 224211 Sorted by model distance: nonbonded pdb="MG MG D 701 " pdb=" O1A CTP R 101 " model vdw 2.226 2.170 nonbonded pdb=" O SER C 131 " pdb=" OH TYR C 135 " model vdw 2.235 3.040 nonbonded pdb=" NH2 ARG A 41 " pdb=" OD1 ASP C 840 " model vdw 2.236 3.120 nonbonded pdb=" OE2 GLU C 333 " pdb=" NH2 ARG C 337 " model vdw 2.244 3.120 nonbonded pdb=" NH1 ARG C 614 " pdb=" OD1 ASP C 618 " model vdw 2.246 3.120 ... (remaining 224206 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.890 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: 1.260 Check model and map are aligned: 0.210 Set scattering table: 0.280 Process input model: 77.430 Find NCS groups from input model: 0.500 Set up NCS constraints: 0.110 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:11.530 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 101.240 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8887 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 30604 Z= 0.124 Angle : 0.566 12.175 41888 Z= 0.297 Chirality : 0.042 0.210 4764 Planarity : 0.004 0.085 5181 Dihedral : 20.954 163.992 11845 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.34 % Allowed : 6.12 % Favored : 93.54 % Rotamer: Outliers : 4.41 % Allowed : 31.97 % Favored : 63.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.96 (0.14), residues: 3560 helix: 1.63 (0.17), residues: 951 sheet: 0.16 (0.22), residues: 536 loop : -2.10 (0.12), residues: 2073 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 875 HIS 0.003 0.000 HIS A 62 PHE 0.014 0.001 PHE A 169 TYR 0.016 0.001 TYR B 125 ARG 0.010 0.000 ARG C 334 Details of bonding type rmsd hydrogen bonds : bond 0.15977 ( 1069) hydrogen bonds : angle 5.34101 ( 2878) metal coordination : bond 0.00305 ( 8) metal coordination : angle 3.57541 ( 12) covalent geometry : bond 0.00267 (30596) covalent geometry : angle 0.56241 (41876) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 360 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 133 poor density : 227 time to evaluate : 3.587 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 183 ARG cc_start: 0.7387 (ttm170) cc_final: 0.6838 (ttm170) REVERT: C 45 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7700 (p0) REVERT: C 63 ARG cc_start: 0.5901 (tpt170) cc_final: 0.5446 (mmp-170) REVERT: C 99 GLN cc_start: 0.8273 (OUTLIER) cc_final: 0.8069 (pm20) REVERT: C 302 GLU cc_start: 0.8955 (OUTLIER) cc_final: 0.8739 (mp0) REVERT: C 333 GLU cc_start: 0.8678 (tt0) cc_final: 0.8396 (tm-30) REVERT: C 403 ARG cc_start: 0.8343 (ttm-80) cc_final: 0.7979 (ttt90) REVERT: Z 466 ARG cc_start: 0.8246 (ttp80) cc_final: 0.7802 (ptt90) REVERT: Z 633 TRP cc_start: 0.1701 (OUTLIER) cc_final: 0.0291 (t-100) REVERT: G 42 GLN cc_start: 0.9290 (tm-30) cc_final: 0.9085 (tm-30) REVERT: G 46 THR cc_start: 0.9046 (OUTLIER) cc_final: 0.8832 (t) outliers start: 133 outliers final: 97 residues processed: 354 average time/residue: 1.4016 time to fit residues: 586.6987 Evaluate side-chains 298 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 196 time to evaluate : 4.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 THR Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 23 SER Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain B residue 2 THR Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 178 SER Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain C residue 20 ILE Chi-restraints excluded: chain C residue 45 ASP Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 59 TYR Chi-restraints excluded: chain C residue 72 LYS Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 99 GLN Chi-restraints excluded: chain C residue 156 ARG Chi-restraints excluded: chain C residue 184 VAL Chi-restraints excluded: chain C residue 302 GLU Chi-restraints excluded: chain C residue 435 SER Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 496 THR Chi-restraints excluded: chain C residue 534 LEU Chi-restraints excluded: chain C residue 546 SER Chi-restraints excluded: chain C residue 565 THR Chi-restraints excluded: chain C residue 580 THR Chi-restraints excluded: chain C residue 615 SER Chi-restraints excluded: chain C residue 626 ILE Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 828 ASN Chi-restraints excluded: chain C residue 881 ASP Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain C residue 1012 SER Chi-restraints excluded: chain D residue 40 LYS Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 296 ILE Chi-restraints excluded: chain D residue 395 HIS Chi-restraints excluded: chain D residue 396 SER Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain D residue 446 ILE Chi-restraints excluded: chain D residue 511 ASP Chi-restraints excluded: chain D residue 536 ASN Chi-restraints excluded: chain D residue 584 THR Chi-restraints excluded: chain D residue 602 SER Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 38 VAL Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 168 THR Chi-restraints excluded: chain Z residue 200 SER Chi-restraints excluded: chain Z residue 270 ASP Chi-restraints excluded: chain Z residue 300 SER Chi-restraints excluded: chain Z residue 316 VAL Chi-restraints excluded: chain Z residue 341 THR Chi-restraints excluded: chain Z residue 363 THR Chi-restraints excluded: chain Z residue 389 ASN Chi-restraints excluded: chain Z residue 410 THR Chi-restraints excluded: chain Z residue 437 THR Chi-restraints excluded: chain Z residue 448 ASP Chi-restraints excluded: chain Z residue 498 VAL Chi-restraints excluded: chain Z residue 533 THR Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 633 TRP Chi-restraints excluded: chain Z residue 645 ILE Chi-restraints excluded: chain Z residue 647 LEU Chi-restraints excluded: chain Z residue 684 ARG Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 717 VAL Chi-restraints excluded: chain Z residue 756 VAL Chi-restraints excluded: chain Z residue 789 VAL Chi-restraints excluded: chain Z residue 797 THR Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 1028 ASP Chi-restraints excluded: chain Z residue 1040 THR Chi-restraints excluded: chain Z residue 1055 SER Chi-restraints excluded: chain Z residue 1091 ASP Chi-restraints excluded: chain Z residue 1098 SER Chi-restraints excluded: chain Z residue 1112 SER Chi-restraints excluded: chain Z residue 1123 ASP Chi-restraints excluded: chain Z residue 1145 THR Chi-restraints excluded: chain Z residue 1161 SER Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain Z residue 1183 THR Chi-restraints excluded: chain G residue 46 THR Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 55 GLN Chi-restraints excluded: chain G residue 63 ILE Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 ARG Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 90 LEU Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 116 TYR Chi-restraints excluded: chain G residue 129 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 307 optimal weight: 10.0000 chunk 275 optimal weight: 0.0270 chunk 153 optimal weight: 5.9990 chunk 94 optimal weight: 0.1980 chunk 186 optimal weight: 4.9990 chunk 147 optimal weight: 2.9990 chunk 285 optimal weight: 50.0000 chunk 110 optimal weight: 0.7980 chunk 173 optimal weight: 0.3980 chunk 212 optimal weight: 4.9990 chunk 330 optimal weight: 2.9990 overall best weight: 0.8840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 225 ASN C 712 ASN C 826 HIS D 260 GLN ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 22 ASN G 112 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.121953 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 80)----------------| | r_work = 0.2998 r_free = 0.2998 target = 0.071884 restraints weight = 54127.501| |-----------------------------------------------------------------------------| r_work (start): 0.2929 rms_B_bonded: 2.97 r_work: 0.2789 rms_B_bonded: 3.39 restraints_weight: 0.5000 r_work (final): 0.2789 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8431 moved from start: 0.0858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 30604 Z= 0.121 Angle : 0.553 9.873 41888 Z= 0.290 Chirality : 0.042 0.182 4764 Planarity : 0.004 0.090 5181 Dihedral : 16.250 162.943 5143 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 4.65 Ramachandran Plot: Outliers : 0.31 % Allowed : 6.10 % Favored : 93.60 % Rotamer: Outliers : 4.71 % Allowed : 30.28 % Favored : 65.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.77 (0.14), residues: 3560 helix: 1.80 (0.17), residues: 981 sheet: 0.19 (0.22), residues: 552 loop : -2.03 (0.12), residues: 2027 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 875 HIS 0.009 0.001 HIS D 80 PHE 0.011 0.001 PHE D 266 TYR 0.018 0.001 TYR C 680 ARG 0.009 0.000 ARG Z 535 Details of bonding type rmsd hydrogen bonds : bond 0.04532 ( 1069) hydrogen bonds : angle 4.24692 ( 2878) metal coordination : bond 0.00419 ( 8) metal coordination : angle 3.84716 ( 12) covalent geometry : bond 0.00273 (30596) covalent geometry : angle 0.54954 (41876) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 350 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 142 poor density : 208 time to evaluate : 3.273 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 29 ARG cc_start: 0.7435 (tpp-160) cc_final: 0.7022 (tpm170) REVERT: A 183 ARG cc_start: 0.7422 (ttm170) cc_final: 0.7167 (ttm170) REVERT: A 191 ASP cc_start: 0.8344 (m-30) cc_final: 0.7861 (m-30) REVERT: B 73 ASP cc_start: 0.7909 (p0) cc_final: 0.7597 (p0) REVERT: C 49 LYS cc_start: 0.7438 (OUTLIER) cc_final: 0.7079 (mmtm) REVERT: C 63 ARG cc_start: 0.5361 (tpt170) cc_final: 0.4781 (mmp-170) REVERT: C 89 ILE cc_start: 0.8835 (OUTLIER) cc_final: 0.8610 (pp) REVERT: C 245 GLU cc_start: 0.8933 (OUTLIER) cc_final: 0.8648 (tm-30) REVERT: C 302 GLU cc_start: 0.9039 (mt-10) cc_final: 0.8449 (mp0) REVERT: C 333 GLU cc_start: 0.8625 (tt0) cc_final: 0.8351 (tm-30) REVERT: Z 466 ARG cc_start: 0.8411 (ttp80) cc_final: 0.7802 (ptt90) REVERT: Z 508 ASP cc_start: 0.8033 (OUTLIER) cc_final: 0.7771 (m-30) REVERT: Z 864 LYS cc_start: 0.8769 (OUTLIER) cc_final: 0.8491 (pmtt) REVERT: Z 999 GLU cc_start: 0.8092 (tm-30) cc_final: 0.7851 (tm-30) REVERT: Z 1016 ARG cc_start: 0.8436 (tpp80) cc_final: 0.8021 (tpp-160) outliers start: 142 outliers final: 66 residues processed: 337 average time/residue: 1.3720 time to fit residues: 551.2515 Evaluate side-chains 262 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 191 time to evaluate : 3.426 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain B residue 2 THR Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 178 SER Chi-restraints excluded: chain C residue 20 ILE Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 49 LYS Chi-restraints excluded: chain C residue 59 TYR Chi-restraints excluded: chain C residue 89 ILE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 245 GLU Chi-restraints excluded: chain C residue 435 SER Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 496 THR Chi-restraints excluded: chain C residue 524 ILE Chi-restraints excluded: chain C residue 534 LEU Chi-restraints excluded: chain C residue 712 ASN Chi-restraints excluded: chain C residue 727 ILE Chi-restraints excluded: chain C residue 743 VAL Chi-restraints excluded: chain C residue 771 ASP Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 831 ILE Chi-restraints excluded: chain C residue 861 SER Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 174 TYR Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 395 HIS Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain D residue 584 THR Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 38 VAL Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 120 PHE Chi-restraints excluded: chain Z residue 168 THR Chi-restraints excluded: chain Z residue 437 THR Chi-restraints excluded: chain Z residue 498 VAL Chi-restraints excluded: chain Z residue 506 VAL Chi-restraints excluded: chain Z residue 508 ASP Chi-restraints excluded: chain Z residue 543 SER Chi-restraints excluded: chain Z residue 582 VAL Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 645 ILE Chi-restraints excluded: chain Z residue 647 LEU Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 717 VAL Chi-restraints excluded: chain Z residue 749 VAL Chi-restraints excluded: chain Z residue 864 LYS Chi-restraints excluded: chain Z residue 906 LEU Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 928 LEU Chi-restraints excluded: chain Z residue 990 ASP Chi-restraints excluded: chain Z residue 1040 THR Chi-restraints excluded: chain Z residue 1112 SER Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 90 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 329 optimal weight: 5.9990 chunk 277 optimal weight: 0.8980 chunk 4 optimal weight: 2.9990 chunk 34 optimal weight: 3.9990 chunk 31 optimal weight: 40.0000 chunk 345 optimal weight: 5.9990 chunk 238 optimal weight: 0.9990 chunk 60 optimal weight: 7.9990 chunk 296 optimal weight: 1.9990 chunk 248 optimal weight: 2.9990 chunk 93 optimal weight: 6.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 712 ASN D 398 ASN ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.120386 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 75)----------------| | r_work = 0.2965 r_free = 0.2965 target = 0.070138 restraints weight = 54423.650| |-----------------------------------------------------------------------------| r_work (start): 0.2887 rms_B_bonded: 2.96 r_work: 0.2745 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work (final): 0.2745 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8464 moved from start: 0.1058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 30604 Z= 0.168 Angle : 0.567 9.915 41888 Z= 0.297 Chirality : 0.043 0.178 4764 Planarity : 0.004 0.094 5181 Dihedral : 16.015 163.119 5044 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 4.66 Ramachandran Plot: Outliers : 0.31 % Allowed : 6.52 % Favored : 93.17 % Rotamer: Outliers : 4.67 % Allowed : 30.32 % Favored : 65.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.81 (0.14), residues: 3560 helix: 1.83 (0.17), residues: 984 sheet: 0.08 (0.22), residues: 540 loop : -2.05 (0.12), residues: 2036 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 875 HIS 0.010 0.001 HIS D 80 PHE 0.015 0.001 PHE A 169 TYR 0.028 0.001 TYR G 116 ARG 0.010 0.000 ARG Z 535 Details of bonding type rmsd hydrogen bonds : bond 0.05283 ( 1069) hydrogen bonds : angle 4.15380 ( 2878) metal coordination : bond 0.00574 ( 8) metal coordination : angle 3.77898 ( 12) covalent geometry : bond 0.00408 (30596) covalent geometry : angle 0.56315 (41876) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 340 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 141 poor density : 199 time to evaluate : 4.697 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7388 (OUTLIER) cc_final: 0.7004 (ppp) REVERT: A 29 ARG cc_start: 0.7389 (tpp-160) cc_final: 0.7171 (tpp-160) REVERT: A 183 ARG cc_start: 0.7344 (OUTLIER) cc_final: 0.7071 (ttm170) REVERT: B 73 ASP cc_start: 0.7881 (p0) cc_final: 0.7507 (p0) REVERT: C 40 PHE cc_start: 0.8206 (OUTLIER) cc_final: 0.7240 (p90) REVERT: C 63 ARG cc_start: 0.5011 (tpt170) cc_final: 0.4493 (mmp-170) REVERT: C 302 GLU cc_start: 0.9020 (mt-10) cc_final: 0.8426 (mp0) REVERT: C 333 GLU cc_start: 0.8638 (tt0) cc_final: 0.8325 (tm-30) REVERT: C 746 LYS cc_start: 0.8538 (mttt) cc_final: 0.8248 (ptpt) REVERT: D 210 GLN cc_start: 0.9322 (OUTLIER) cc_final: 0.8902 (tm-30) REVERT: D 320 ARG cc_start: 0.8027 (OUTLIER) cc_final: 0.7724 (ppt170) REVERT: Z 249 ARG cc_start: 0.8962 (OUTLIER) cc_final: 0.7563 (mmt180) REVERT: Z 466 ARG cc_start: 0.8474 (ttp80) cc_final: 0.8226 (ptt90) REVERT: Z 467 GLN cc_start: 0.8798 (mm-40) cc_final: 0.8505 (mm-40) REVERT: Z 508 ASP cc_start: 0.7987 (OUTLIER) cc_final: 0.7726 (m-30) REVERT: Z 999 GLU cc_start: 0.8189 (tm-30) cc_final: 0.7897 (tm-30) REVERT: Z 1016 ARG cc_start: 0.8363 (tpp80) cc_final: 0.7812 (tpp-160) REVERT: G 91 ASP cc_start: 0.8915 (t70) cc_final: 0.8480 (p0) REVERT: G 132 GLU cc_start: 0.8412 (mt-10) cc_final: 0.8160 (mt-10) outliers start: 141 outliers final: 71 residues processed: 325 average time/residue: 1.6899 time to fit residues: 659.0979 Evaluate side-chains 265 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 187 time to evaluate : 3.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 178 SER Chi-restraints excluded: chain C residue 20 ILE Chi-restraints excluded: chain C residue 40 PHE Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 59 TYR Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 346 ASP Chi-restraints excluded: chain C residue 369 SER Chi-restraints excluded: chain C residue 435 SER Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 496 THR Chi-restraints excluded: chain C residue 534 LEU Chi-restraints excluded: chain C residue 540 ASN Chi-restraints excluded: chain C residue 580 THR Chi-restraints excluded: chain C residue 615 SER Chi-restraints excluded: chain C residue 771 ASP Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 831 ILE Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 156 GLN Chi-restraints excluded: chain D residue 174 TYR Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 320 ARG Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 395 HIS Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 38 VAL Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 120 PHE Chi-restraints excluded: chain Z residue 126 LEU Chi-restraints excluded: chain Z residue 168 THR Chi-restraints excluded: chain Z residue 249 ARG Chi-restraints excluded: chain Z residue 316 VAL Chi-restraints excluded: chain Z residue 320 GLU Chi-restraints excluded: chain Z residue 402 THR Chi-restraints excluded: chain Z residue 437 THR Chi-restraints excluded: chain Z residue 498 VAL Chi-restraints excluded: chain Z residue 506 VAL Chi-restraints excluded: chain Z residue 508 ASP Chi-restraints excluded: chain Z residue 574 LEU Chi-restraints excluded: chain Z residue 582 VAL Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 641 VAL Chi-restraints excluded: chain Z residue 645 ILE Chi-restraints excluded: chain Z residue 647 LEU Chi-restraints excluded: chain Z residue 682 ILE Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 717 VAL Chi-restraints excluded: chain Z residue 749 VAL Chi-restraints excluded: chain Z residue 789 VAL Chi-restraints excluded: chain Z residue 797 THR Chi-restraints excluded: chain Z residue 906 LEU Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 928 LEU Chi-restraints excluded: chain Z residue 1040 THR Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain Z residue 1183 THR Chi-restraints excluded: chain Z residue 1189 THR Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 90 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 125 optimal weight: 5.9990 chunk 313 optimal weight: 0.9990 chunk 133 optimal weight: 2.9990 chunk 266 optimal weight: 5.9990 chunk 215 optimal weight: 2.9990 chunk 252 optimal weight: 0.9990 chunk 20 optimal weight: 2.9990 chunk 195 optimal weight: 0.6980 chunk 154 optimal weight: 0.9980 chunk 292 optimal weight: 40.0000 chunk 268 optimal weight: 7.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 398 ASN ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 112 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.120984 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.2980 r_free = 0.2980 target = 0.070820 restraints weight = 54500.364| |-----------------------------------------------------------------------------| r_work (start): 0.2905 rms_B_bonded: 2.92 r_work: 0.2761 rms_B_bonded: 3.39 restraints_weight: 0.5000 r_work (final): 0.2761 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8463 moved from start: 0.1220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 30604 Z= 0.132 Angle : 0.539 8.353 41888 Z= 0.283 Chirality : 0.043 0.179 4764 Planarity : 0.004 0.096 5181 Dihedral : 15.905 162.961 5038 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 4.53 Ramachandran Plot: Outliers : 0.31 % Allowed : 6.10 % Favored : 93.60 % Rotamer: Outliers : 4.31 % Allowed : 30.55 % Favored : 65.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.14), residues: 3560 helix: 1.90 (0.17), residues: 984 sheet: 0.12 (0.22), residues: 536 loop : -2.00 (0.12), residues: 2040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 875 HIS 0.006 0.001 HIS D 80 PHE 0.015 0.001 PHE B 64 TYR 0.027 0.001 TYR G 116 ARG 0.009 0.000 ARG Z 535 Details of bonding type rmsd hydrogen bonds : bond 0.04502 ( 1069) hydrogen bonds : angle 4.04085 ( 2878) metal coordination : bond 0.00431 ( 8) metal coordination : angle 3.52631 ( 12) covalent geometry : bond 0.00315 (30596) covalent geometry : angle 0.53625 (41876) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 329 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 130 poor density : 199 time to evaluate : 3.122 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7367 (OUTLIER) cc_final: 0.6984 (ppp) REVERT: A 183 ARG cc_start: 0.7342 (ttm170) cc_final: 0.7074 (ttm170) REVERT: B 73 ASP cc_start: 0.7796 (p0) cc_final: 0.7416 (p0) REVERT: B 112 ASP cc_start: 0.8113 (p0) cc_final: 0.7830 (p0) REVERT: C 63 ARG cc_start: 0.4870 (tpt170) cc_final: 0.4455 (mmp-170) REVERT: C 302 GLU cc_start: 0.9025 (mt-10) cc_final: 0.8438 (mp0) REVERT: C 333 GLU cc_start: 0.8609 (tt0) cc_final: 0.8379 (tm-30) REVERT: C 746 LYS cc_start: 0.8475 (mttt) cc_final: 0.8185 (ptpt) REVERT: D 210 GLN cc_start: 0.9311 (OUTLIER) cc_final: 0.8903 (tm-30) REVERT: D 326 ASN cc_start: 0.7666 (t0) cc_final: 0.7184 (p0) REVERT: D 419 GLU cc_start: 0.8783 (tt0) cc_final: 0.8337 (tm-30) REVERT: Z 431 SER cc_start: 0.7936 (OUTLIER) cc_final: 0.7734 (t) REVERT: Z 466 ARG cc_start: 0.8510 (ttp80) cc_final: 0.8038 (ptt90) REVERT: Z 467 GLN cc_start: 0.8808 (mm-40) cc_final: 0.8458 (mm-40) REVERT: Z 508 ASP cc_start: 0.7926 (OUTLIER) cc_final: 0.7680 (m-30) REVERT: Z 999 GLU cc_start: 0.8189 (tm-30) cc_final: 0.7897 (tm-30) REVERT: Z 1016 ARG cc_start: 0.8320 (tpp80) cc_final: 0.7801 (tpp-160) REVERT: G 91 ASP cc_start: 0.8912 (t70) cc_final: 0.8448 (p0) outliers start: 130 outliers final: 59 residues processed: 315 average time/residue: 1.3248 time to fit residues: 499.2115 Evaluate side-chains 256 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 193 time to evaluate : 3.075 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain B residue 2 THR Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 59 TYR Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 346 ASP Chi-restraints excluded: chain C residue 435 SER Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 534 LEU Chi-restraints excluded: chain C residue 580 THR Chi-restraints excluded: chain C residue 615 SER Chi-restraints excluded: chain C residue 744 THR Chi-restraints excluded: chain C residue 771 ASP Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain D residue 156 GLN Chi-restraints excluded: chain D residue 174 TYR Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 395 HIS Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 38 VAL Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 316 VAL Chi-restraints excluded: chain Z residue 320 GLU Chi-restraints excluded: chain Z residue 431 SER Chi-restraints excluded: chain Z residue 437 THR Chi-restraints excluded: chain Z residue 448 ASP Chi-restraints excluded: chain Z residue 498 VAL Chi-restraints excluded: chain Z residue 506 VAL Chi-restraints excluded: chain Z residue 508 ASP Chi-restraints excluded: chain Z residue 574 LEU Chi-restraints excluded: chain Z residue 582 VAL Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 645 ILE Chi-restraints excluded: chain Z residue 647 LEU Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 717 VAL Chi-restraints excluded: chain Z residue 749 VAL Chi-restraints excluded: chain Z residue 789 VAL Chi-restraints excluded: chain Z residue 906 LEU Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 928 LEU Chi-restraints excluded: chain Z residue 1148 LEU Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain Z residue 1189 THR Chi-restraints excluded: chain G residue 47 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 246 optimal weight: 1.9990 chunk 208 optimal weight: 0.2980 chunk 326 optimal weight: 3.9990 chunk 282 optimal weight: 1.9990 chunk 148 optimal weight: 3.9990 chunk 251 optimal weight: 5.9990 chunk 89 optimal weight: 2.9990 chunk 292 optimal weight: 0.2980 chunk 120 optimal weight: 3.9990 chunk 275 optimal weight: 0.0270 chunk 329 optimal weight: 5.9990 overall best weight: 0.9242 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 398 ASN ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 112 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3771 r_free = 0.3771 target = 0.121634 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 84)----------------| | r_work = 0.2995 r_free = 0.2995 target = 0.071518 restraints weight = 54215.238| |-----------------------------------------------------------------------------| r_work (start): 0.2919 rms_B_bonded: 2.95 r_work: 0.2778 rms_B_bonded: 3.39 restraints_weight: 0.5000 r_work (final): 0.2778 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8443 moved from start: 0.1357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 30604 Z= 0.113 Angle : 0.528 9.830 41888 Z= 0.276 Chirality : 0.042 0.179 4764 Planarity : 0.004 0.098 5181 Dihedral : 15.776 162.966 5029 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 4.36 Ramachandran Plot: Outliers : 0.28 % Allowed : 6.07 % Favored : 93.65 % Rotamer: Outliers : 3.84 % Allowed : 30.85 % Favored : 65.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.64 (0.14), residues: 3560 helix: 2.00 (0.17), residues: 984 sheet: 0.12 (0.22), residues: 546 loop : -1.96 (0.12), residues: 2030 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 875 HIS 0.003 0.000 HIS D 80 PHE 0.013 0.001 PHE A 169 TYR 0.025 0.001 TYR G 116 ARG 0.008 0.000 ARG Z 535 Details of bonding type rmsd hydrogen bonds : bond 0.03985 ( 1069) hydrogen bonds : angle 3.93811 ( 2878) metal coordination : bond 0.00373 ( 8) metal coordination : angle 3.26754 ( 12) covalent geometry : bond 0.00263 (30596) covalent geometry : angle 0.52556 (41876) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 311 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 116 poor density : 195 time to evaluate : 3.169 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7264 (OUTLIER) cc_final: 0.6949 (ppp) REVERT: A 221 GLU cc_start: 0.8559 (OUTLIER) cc_final: 0.8312 (tp30) REVERT: B 73 ASP cc_start: 0.7771 (p0) cc_final: 0.7378 (p0) REVERT: B 112 ASP cc_start: 0.8159 (p0) cc_final: 0.7881 (p0) REVERT: C 63 ARG cc_start: 0.4874 (tpt170) cc_final: 0.4386 (mmp-170) REVERT: C 302 GLU cc_start: 0.9036 (mt-10) cc_final: 0.8454 (mp0) REVERT: C 333 GLU cc_start: 0.8597 (tt0) cc_final: 0.8382 (tm-30) REVERT: C 512 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7577 (mtm-85) REVERT: C 746 LYS cc_start: 0.8468 (mttt) cc_final: 0.8207 (ptpt) REVERT: D 210 GLN cc_start: 0.9316 (OUTLIER) cc_final: 0.8916 (tm-30) REVERT: D 320 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7687 (ppt170) REVERT: D 419 GLU cc_start: 0.8790 (tt0) cc_final: 0.8349 (tm-30) REVERT: Z 249 ARG cc_start: 0.8943 (OUTLIER) cc_final: 0.7549 (mmt180) REVERT: Z 466 ARG cc_start: 0.8497 (ttp80) cc_final: 0.8025 (ptt90) REVERT: Z 467 GLN cc_start: 0.8789 (mm-40) cc_final: 0.8454 (mm-40) REVERT: Z 508 ASP cc_start: 0.7941 (OUTLIER) cc_final: 0.7701 (m-30) REVERT: Z 999 GLU cc_start: 0.8193 (tm-30) cc_final: 0.7883 (tm-30) REVERT: Z 1016 ARG cc_start: 0.8273 (tpp80) cc_final: 0.7801 (tpp80) REVERT: G 91 ASP cc_start: 0.8904 (t70) cc_final: 0.8464 (p0) REVERT: G 132 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8206 (mt-10) outliers start: 116 outliers final: 58 residues processed: 298 average time/residue: 1.3308 time to fit residues: 473.5496 Evaluate side-chains 253 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 188 time to evaluate : 3.362 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain B residue 2 THR Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain C residue 20 ILE Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 59 TYR Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 346 ASP Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 512 ARG Chi-restraints excluded: chain C residue 534 LEU Chi-restraints excluded: chain C residue 615 SER Chi-restraints excluded: chain C residue 744 THR Chi-restraints excluded: chain C residue 771 ASP Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 320 ARG Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 395 HIS Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain D residue 613 LEU Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 21 VAL Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 38 VAL Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 102 ILE Chi-restraints excluded: chain Z residue 120 PHE Chi-restraints excluded: chain Z residue 126 LEU Chi-restraints excluded: chain Z residue 249 ARG Chi-restraints excluded: chain Z residue 316 VAL Chi-restraints excluded: chain Z residue 320 GLU Chi-restraints excluded: chain Z residue 506 VAL Chi-restraints excluded: chain Z residue 508 ASP Chi-restraints excluded: chain Z residue 574 LEU Chi-restraints excluded: chain Z residue 582 VAL Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 641 VAL Chi-restraints excluded: chain Z residue 647 LEU Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 749 VAL Chi-restraints excluded: chain Z residue 789 VAL Chi-restraints excluded: chain Z residue 797 THR Chi-restraints excluded: chain Z residue 855 LEU Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 1040 THR Chi-restraints excluded: chain Z residue 1148 LEU Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain Z residue 1189 THR Chi-restraints excluded: chain G residue 47 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 195 optimal weight: 5.9990 chunk 180 optimal weight: 4.9990 chunk 39 optimal weight: 4.9990 chunk 253 optimal weight: 1.9990 chunk 82 optimal weight: 6.9990 chunk 282 optimal weight: 0.0770 chunk 171 optimal weight: 2.9990 chunk 78 optimal weight: 0.0470 chunk 349 optimal weight: 0.9980 chunk 271 optimal weight: 0.8980 chunk 202 optimal weight: 0.8980 overall best weight: 0.5836 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 398 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 112 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3786 r_free = 0.3786 target = 0.122564 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.3019 r_free = 0.3019 target = 0.072763 restraints weight = 54740.516| |-----------------------------------------------------------------------------| r_work (start): 0.2944 rms_B_bonded: 2.98 r_work: 0.2804 rms_B_bonded: 3.43 restraints_weight: 0.5000 r_work (final): 0.2804 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8411 moved from start: 0.1508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.070 30604 Z= 0.103 Angle : 0.521 9.309 41888 Z= 0.271 Chirality : 0.042 0.180 4764 Planarity : 0.004 0.099 5181 Dihedral : 15.681 162.953 5023 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 4.34 Ramachandran Plot: Outliers : 0.25 % Allowed : 5.76 % Favored : 93.99 % Rotamer: Outliers : 3.41 % Allowed : 31.31 % Favored : 65.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.14), residues: 3560 helix: 2.05 (0.17), residues: 987 sheet: 0.15 (0.22), residues: 544 loop : -1.91 (0.13), residues: 2029 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 875 HIS 0.002 0.000 HIS D 80 PHE 0.013 0.001 PHE A 169 TYR 0.024 0.001 TYR G 116 ARG 0.015 0.000 ARG A 183 Details of bonding type rmsd hydrogen bonds : bond 0.03436 ( 1069) hydrogen bonds : angle 3.83374 ( 2878) metal coordination : bond 0.00338 ( 8) metal coordination : angle 3.01584 ( 12) covalent geometry : bond 0.00234 (30596) covalent geometry : angle 0.51831 (41876) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 306 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 203 time to evaluate : 3.331 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7257 (OUTLIER) cc_final: 0.6984 (ppp) REVERT: A 183 ARG cc_start: 0.7292 (OUTLIER) cc_final: 0.6982 (ttm170) REVERT: A 221 GLU cc_start: 0.8526 (OUTLIER) cc_final: 0.8305 (tp30) REVERT: B 73 ASP cc_start: 0.7741 (p0) cc_final: 0.7355 (p0) REVERT: B 112 ASP cc_start: 0.8172 (p0) cc_final: 0.7952 (p0) REVERT: C 63 ARG cc_start: 0.4822 (tpt170) cc_final: 0.4307 (mmp-170) REVERT: C 302 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8469 (mp0) REVERT: C 333 GLU cc_start: 0.8578 (tt0) cc_final: 0.8365 (tm-30) REVERT: C 746 LYS cc_start: 0.8423 (mttt) cc_final: 0.8216 (ptpt) REVERT: D 210 GLN cc_start: 0.9318 (OUTLIER) cc_final: 0.8890 (tm-30) REVERT: D 320 ARG cc_start: 0.7919 (OUTLIER) cc_final: 0.7660 (ppt170) REVERT: D 419 GLU cc_start: 0.8777 (tt0) cc_final: 0.8344 (tm-30) REVERT: Z 466 ARG cc_start: 0.8476 (ttp80) cc_final: 0.8004 (ptt90) REVERT: Z 467 GLN cc_start: 0.8771 (mm-40) cc_final: 0.8435 (mm-40) REVERT: Z 508 ASP cc_start: 0.7901 (OUTLIER) cc_final: 0.7655 (m-30) REVERT: Z 999 GLU cc_start: 0.8170 (tm-30) cc_final: 0.7862 (tm-30) REVERT: Z 1016 ARG cc_start: 0.8248 (tpp80) cc_final: 0.7742 (tpp80) REVERT: G 37 LYS cc_start: 0.8055 (ptmt) cc_final: 0.7852 (tttt) REVERT: G 90 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8246 (tp) REVERT: G 91 ASP cc_start: 0.8886 (t70) cc_final: 0.8347 (t70) outliers start: 103 outliers final: 59 residues processed: 291 average time/residue: 1.3524 time to fit residues: 471.0594 Evaluate side-chains 259 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 193 time to evaluate : 3.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 221 GLU Chi-restraints excluded: chain B residue 2 THR Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain C residue 20 ILE Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 59 TYR Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 96 ILE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 524 ILE Chi-restraints excluded: chain C residue 580 THR Chi-restraints excluded: chain C residue 744 THR Chi-restraints excluded: chain C residue 771 ASP Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain C residue 998 TYR Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 174 TYR Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 320 ARG Chi-restraints excluded: chain D residue 395 HIS Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain D residue 613 LEU Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 61 ASP Chi-restraints excluded: chain Z residue 126 LEU Chi-restraints excluded: chain Z residue 316 VAL Chi-restraints excluded: chain Z residue 320 GLU Chi-restraints excluded: chain Z residue 498 VAL Chi-restraints excluded: chain Z residue 506 VAL Chi-restraints excluded: chain Z residue 508 ASP Chi-restraints excluded: chain Z residue 574 LEU Chi-restraints excluded: chain Z residue 582 VAL Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 641 VAL Chi-restraints excluded: chain Z residue 647 LEU Chi-restraints excluded: chain Z residue 682 ILE Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 749 VAL Chi-restraints excluded: chain Z residue 789 VAL Chi-restraints excluded: chain Z residue 855 LEU Chi-restraints excluded: chain Z residue 906 LEU Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 928 LEU Chi-restraints excluded: chain Z residue 1040 THR Chi-restraints excluded: chain Z residue 1148 LEU Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain Z residue 1189 THR Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 90 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 320 optimal weight: 0.2980 chunk 316 optimal weight: 7.9990 chunk 269 optimal weight: 7.9990 chunk 4 optimal weight: 2.9990 chunk 305 optimal weight: 20.0000 chunk 255 optimal weight: 9.9990 chunk 39 optimal weight: 2.9990 chunk 296 optimal weight: 30.0000 chunk 270 optimal weight: 9.9990 chunk 57 optimal weight: 4.9990 chunk 332 optimal weight: 5.9990 overall best weight: 3.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 80 HIS D 398 ASN ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 39 GLN G 112 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3722 r_free = 0.3722 target = 0.117792 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.2938 r_free = 0.2938 target = 0.067764 restraints weight = 54773.451| |-----------------------------------------------------------------------------| r_work (start): 0.2841 rms_B_bonded: 2.87 r_work: 0.2686 rms_B_bonded: 3.33 restraints_weight: 0.5000 r_work (final): 0.2686 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8652 moved from start: 0.1554 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.082 30604 Z= 0.260 Angle : 0.643 9.498 41888 Z= 0.337 Chirality : 0.047 0.186 4764 Planarity : 0.005 0.099 5181 Dihedral : 15.928 169.915 5020 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 4.87 Ramachandran Plot: Outliers : 0.25 % Allowed : 7.08 % Favored : 92.67 % Rotamer: Outliers : 3.74 % Allowed : 31.11 % Favored : 65.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.84 (0.14), residues: 3560 helix: 1.78 (0.17), residues: 983 sheet: 0.13 (0.22), residues: 542 loop : -2.09 (0.12), residues: 2035 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 875 HIS 0.004 0.001 HIS D 100 PHE 0.026 0.002 PHE A 169 TYR 0.024 0.002 TYR G 116 ARG 0.007 0.000 ARG Z 535 Details of bonding type rmsd hydrogen bonds : bond 0.06684 ( 1069) hydrogen bonds : angle 4.17424 ( 2878) metal coordination : bond 0.00729 ( 8) metal coordination : angle 4.03616 ( 12) covalent geometry : bond 0.00647 (30596) covalent geometry : angle 0.63965 (41876) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 309 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 196 time to evaluate : 3.565 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7346 (OUTLIER) cc_final: 0.7034 (ppp) REVERT: A 183 ARG cc_start: 0.7408 (OUTLIER) cc_final: 0.7051 (ttm170) REVERT: B 15 ASP cc_start: 0.9227 (m-30) cc_final: 0.8678 (p0) REVERT: B 73 ASP cc_start: 0.8020 (p0) cc_final: 0.7635 (p0) REVERT: B 92 GLN cc_start: 0.8642 (pm20) cc_final: 0.8330 (pm20) REVERT: B 112 ASP cc_start: 0.8084 (p0) cc_final: 0.7878 (p0) REVERT: C 40 PHE cc_start: 0.8416 (OUTLIER) cc_final: 0.7742 (p90) REVERT: C 63 ARG cc_start: 0.4902 (tpt170) cc_final: 0.4175 (mmp-170) REVERT: C 178 ARG cc_start: 0.7752 (mmp-170) cc_final: 0.7486 (mmp-170) REVERT: C 302 GLU cc_start: 0.8992 (mt-10) cc_final: 0.8449 (mp0) REVERT: C 333 GLU cc_start: 0.8682 (tt0) cc_final: 0.8362 (tm-30) REVERT: C 512 ARG cc_start: 0.8672 (OUTLIER) cc_final: 0.7757 (mtm-85) REVERT: C 746 LYS cc_start: 0.8488 (mttt) cc_final: 0.7682 (ptpt) REVERT: C 748 GLU cc_start: 0.2229 (OUTLIER) cc_final: 0.1707 (mp0) REVERT: D 320 ARG cc_start: 0.8038 (OUTLIER) cc_final: 0.7729 (ppt170) REVERT: D 326 ASN cc_start: 0.8041 (t0) cc_final: 0.7657 (p0) REVERT: D 419 GLU cc_start: 0.8865 (tt0) cc_final: 0.8442 (tm-30) REVERT: Z 249 ARG cc_start: 0.9098 (OUTLIER) cc_final: 0.7902 (mmt180) REVERT: Z 466 ARG cc_start: 0.8513 (ttp80) cc_final: 0.8064 (ptt90) REVERT: Z 467 GLN cc_start: 0.8766 (mm-40) cc_final: 0.8443 (mm-40) REVERT: Z 508 ASP cc_start: 0.8037 (OUTLIER) cc_final: 0.7786 (m-30) REVERT: Z 999 GLU cc_start: 0.8384 (tm-30) cc_final: 0.8066 (tm-30) REVERT: Z 1016 ARG cc_start: 0.8254 (tpp80) cc_final: 0.7763 (tpp80) outliers start: 113 outliers final: 58 residues processed: 293 average time/residue: 1.4651 time to fit residues: 508.1481 Evaluate side-chains 258 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 192 time to evaluate : 3.398 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain B residue 2 THR Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain C residue 40 PHE Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 59 TYR Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 369 SER Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 512 ARG Chi-restraints excluded: chain C residue 580 THR Chi-restraints excluded: chain C residue 615 SER Chi-restraints excluded: chain C residue 748 GLU Chi-restraints excluded: chain C residue 771 ASP Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 174 TYR Chi-restraints excluded: chain D residue 185 VAL Chi-restraints excluded: chain D residue 320 ARG Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain D residue 536 ASN Chi-restraints excluded: chain D residue 613 LEU Chi-restraints excluded: chain E residue 21 VAL Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 61 ASP Chi-restraints excluded: chain Z residue 249 ARG Chi-restraints excluded: chain Z residue 316 VAL Chi-restraints excluded: chain Z residue 320 GLU Chi-restraints excluded: chain Z residue 402 THR Chi-restraints excluded: chain Z residue 498 VAL Chi-restraints excluded: chain Z residue 506 VAL Chi-restraints excluded: chain Z residue 508 ASP Chi-restraints excluded: chain Z residue 574 LEU Chi-restraints excluded: chain Z residue 582 VAL Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 647 LEU Chi-restraints excluded: chain Z residue 682 ILE Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 749 VAL Chi-restraints excluded: chain Z residue 789 VAL Chi-restraints excluded: chain Z residue 797 THR Chi-restraints excluded: chain Z residue 855 LEU Chi-restraints excluded: chain Z residue 864 LYS Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 1040 THR Chi-restraints excluded: chain Z residue 1112 SER Chi-restraints excluded: chain Z residue 1148 LEU Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain Z residue 1189 THR Chi-restraints excluded: chain G residue 47 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 96 optimal weight: 2.9990 chunk 173 optimal weight: 1.9990 chunk 184 optimal weight: 0.8980 chunk 197 optimal weight: 2.9990 chunk 79 optimal weight: 0.9980 chunk 94 optimal weight: 0.3980 chunk 288 optimal weight: 5.9990 chunk 271 optimal weight: 6.9990 chunk 139 optimal weight: 0.7980 chunk 252 optimal weight: 2.9990 chunk 125 optimal weight: 0.9980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 80 HIS D 398 ASN ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 112 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3765 r_free = 0.3765 target = 0.121108 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.2990 r_free = 0.2990 target = 0.071256 restraints weight = 54528.910| |-----------------------------------------------------------------------------| r_work (start): 0.2912 rms_B_bonded: 2.96 r_work: 0.2768 rms_B_bonded: 3.41 restraints_weight: 0.5000 r_work (final): 0.2768 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8444 moved from start: 0.1579 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 30604 Z= 0.114 Angle : 0.559 10.343 41888 Z= 0.292 Chirality : 0.042 0.186 4764 Planarity : 0.004 0.099 5181 Dihedral : 15.772 175.886 5018 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 4.66 Ramachandran Plot: Outliers : 0.25 % Allowed : 5.87 % Favored : 93.88 % Rotamer: Outliers : 3.02 % Allowed : 31.81 % Favored : 65.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.14), residues: 3560 helix: 1.95 (0.17), residues: 984 sheet: 0.03 (0.21), residues: 583 loop : -2.00 (0.12), residues: 1993 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 875 HIS 0.003 0.000 HIS A 62 PHE 0.014 0.001 PHE A 169 TYR 0.024 0.001 TYR G 116 ARG 0.006 0.000 ARG Z 535 Details of bonding type rmsd hydrogen bonds : bond 0.04039 ( 1069) hydrogen bonds : angle 3.95827 ( 2878) metal coordination : bond 0.00340 ( 8) metal coordination : angle 2.97232 ( 12) covalent geometry : bond 0.00264 (30596) covalent geometry : angle 0.55716 (41876) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 291 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 200 time to evaluate : 3.329 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7292 (OUTLIER) cc_final: 0.7020 (ppp) REVERT: A 183 ARG cc_start: 0.7295 (OUTLIER) cc_final: 0.6970 (ttm170) REVERT: A 227 SER cc_start: 0.6487 (OUTLIER) cc_final: 0.6095 (m) REVERT: B 15 ASP cc_start: 0.9235 (m-30) cc_final: 0.8665 (p0) REVERT: B 73 ASP cc_start: 0.7744 (p0) cc_final: 0.7396 (p0) REVERT: B 92 GLN cc_start: 0.8623 (pm20) cc_final: 0.8415 (pm20) REVERT: C 63 ARG cc_start: 0.4597 (tpt170) cc_final: 0.4006 (mmp-170) REVERT: C 178 ARG cc_start: 0.7701 (mmp-170) cc_final: 0.7425 (mmp-170) REVERT: C 302 GLU cc_start: 0.9052 (mt-10) cc_final: 0.8468 (mp0) REVERT: C 331 ARG cc_start: 0.8310 (OUTLIER) cc_final: 0.7516 (mtp180) REVERT: C 333 GLU cc_start: 0.8574 (tt0) cc_final: 0.8350 (tm-30) REVERT: C 746 LYS cc_start: 0.8495 (mttt) cc_final: 0.8254 (ptpt) REVERT: D 210 GLN cc_start: 0.9325 (OUTLIER) cc_final: 0.8932 (tm-30) REVERT: D 320 ARG cc_start: 0.7995 (OUTLIER) cc_final: 0.7746 (ppt170) REVERT: D 326 ASN cc_start: 0.8000 (t0) cc_final: 0.7661 (p0) REVERT: D 419 GLU cc_start: 0.8783 (tt0) cc_final: 0.8367 (tm-30) REVERT: Z 85 ASP cc_start: 0.8830 (t0) cc_final: 0.8538 (t0) REVERT: Z 249 ARG cc_start: 0.8925 (OUTLIER) cc_final: 0.7668 (mmt180) REVERT: Z 466 ARG cc_start: 0.8523 (ttp80) cc_final: 0.8036 (ptt90) REVERT: Z 467 GLN cc_start: 0.8740 (mm-40) cc_final: 0.8409 (mm-40) REVERT: Z 508 ASP cc_start: 0.7922 (OUTLIER) cc_final: 0.7703 (m-30) REVERT: Z 999 GLU cc_start: 0.8231 (tm-30) cc_final: 0.7902 (tm-30) REVERT: Z 1016 ARG cc_start: 0.8213 (tpp80) cc_final: 0.7659 (tpp80) REVERT: G 90 LEU cc_start: 0.8502 (OUTLIER) cc_final: 0.8197 (tp) REVERT: G 91 ASP cc_start: 0.8898 (t70) cc_final: 0.8376 (t70) outliers start: 91 outliers final: 53 residues processed: 278 average time/residue: 1.4669 time to fit residues: 482.7635 Evaluate side-chains 257 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 195 time to evaluate : 3.283 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 227 SER Chi-restraints excluded: chain B residue 2 THR Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 169 PHE Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 59 TYR Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 331 ARG Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 580 THR Chi-restraints excluded: chain C residue 744 THR Chi-restraints excluded: chain C residue 771 ASP Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 320 ARG Chi-restraints excluded: chain D residue 395 HIS Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain D residue 613 LEU Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 61 ASP Chi-restraints excluded: chain Z residue 120 PHE Chi-restraints excluded: chain Z residue 249 ARG Chi-restraints excluded: chain Z residue 316 VAL Chi-restraints excluded: chain Z residue 320 GLU Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 506 VAL Chi-restraints excluded: chain Z residue 508 ASP Chi-restraints excluded: chain Z residue 574 LEU Chi-restraints excluded: chain Z residue 582 VAL Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 647 LEU Chi-restraints excluded: chain Z residue 682 ILE Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 717 VAL Chi-restraints excluded: chain Z residue 749 VAL Chi-restraints excluded: chain Z residue 789 VAL Chi-restraints excluded: chain Z residue 797 THR Chi-restraints excluded: chain Z residue 855 LEU Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 1040 THR Chi-restraints excluded: chain Z residue 1123 ASP Chi-restraints excluded: chain Z residue 1148 LEU Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain Z residue 1189 THR Chi-restraints excluded: chain G residue 41 GLU Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 90 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 82 optimal weight: 4.9990 chunk 332 optimal weight: 0.5980 chunk 39 optimal weight: 1.9990 chunk 241 optimal weight: 0.9980 chunk 209 optimal weight: 8.9990 chunk 316 optimal weight: 6.9990 chunk 136 optimal weight: 2.9990 chunk 80 optimal weight: 4.9990 chunk 37 optimal weight: 5.9990 chunk 96 optimal weight: 4.9990 chunk 244 optimal weight: 5.9990 overall best weight: 2.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 80 HIS D 398 ASN ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 39 GLN G 112 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.119499 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.2948 r_free = 0.2948 target = 0.069096 restraints weight = 54259.048| |-----------------------------------------------------------------------------| r_work (start): 0.2872 rms_B_bonded: 2.95 r_work: 0.2728 rms_B_bonded: 3.39 restraints_weight: 0.5000 r_work (final): 0.2728 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8498 moved from start: 0.1621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 30604 Z= 0.189 Angle : 0.599 11.051 41888 Z= 0.313 Chirality : 0.044 0.197 4764 Planarity : 0.004 0.100 5181 Dihedral : 15.774 162.818 5018 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 4.97 Ramachandran Plot: Outliers : 0.25 % Allowed : 6.69 % Favored : 93.06 % Rotamer: Outliers : 2.92 % Allowed : 32.01 % Favored : 65.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.76 (0.14), residues: 3560 helix: 1.90 (0.17), residues: 982 sheet: 0.02 (0.21), residues: 571 loop : -2.04 (0.12), residues: 2007 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 875 HIS 0.004 0.001 HIS Z 694 PHE 0.020 0.001 PHE A 169 TYR 0.024 0.001 TYR G 116 ARG 0.006 0.000 ARG Z 535 Details of bonding type rmsd hydrogen bonds : bond 0.05297 ( 1069) hydrogen bonds : angle 4.03424 ( 2878) metal coordination : bond 0.00632 ( 8) metal coordination : angle 3.43918 ( 12) covalent geometry : bond 0.00464 (30596) covalent geometry : angle 0.59631 (41876) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 281 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 193 time to evaluate : 3.610 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7341 (OUTLIER) cc_final: 0.7043 (ppp) REVERT: A 183 ARG cc_start: 0.7303 (OUTLIER) cc_final: 0.6965 (ttm170) REVERT: A 227 SER cc_start: 0.6514 (OUTLIER) cc_final: 0.6127 (m) REVERT: B 15 ASP cc_start: 0.9235 (m-30) cc_final: 0.8628 (p0) REVERT: B 73 ASP cc_start: 0.7796 (p0) cc_final: 0.7451 (p0) REVERT: C 40 PHE cc_start: 0.8304 (OUTLIER) cc_final: 0.7883 (p90) REVERT: C 63 ARG cc_start: 0.4681 (tpt170) cc_final: 0.3989 (mmp-170) REVERT: C 178 ARG cc_start: 0.7698 (mmp-170) cc_final: 0.7400 (mmp-170) REVERT: C 302 GLU cc_start: 0.9028 (OUTLIER) cc_final: 0.8454 (mp0) REVERT: C 333 GLU cc_start: 0.8604 (tt0) cc_final: 0.8273 (tm-30) REVERT: C 512 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.7661 (mtm-85) REVERT: C 746 LYS cc_start: 0.8516 (mttt) cc_final: 0.8250 (ptpt) REVERT: D 210 GLN cc_start: 0.9339 (OUTLIER) cc_final: 0.8943 (tm-30) REVERT: D 320 ARG cc_start: 0.8013 (OUTLIER) cc_final: 0.7756 (ppt170) REVERT: D 326 ASN cc_start: 0.8016 (t0) cc_final: 0.7657 (p0) REVERT: D 419 GLU cc_start: 0.8792 (tt0) cc_final: 0.8370 (tm-30) REVERT: D 512 MET cc_start: 0.8757 (mpp) cc_final: 0.8552 (mpp) REVERT: D 538 GLU cc_start: 0.8624 (mm-30) cc_final: 0.8358 (mp0) REVERT: Z 85 ASP cc_start: 0.8863 (t0) cc_final: 0.8583 (t0) REVERT: Z 466 ARG cc_start: 0.8515 (ttp80) cc_final: 0.8027 (ptt90) REVERT: Z 467 GLN cc_start: 0.8735 (mm-40) cc_final: 0.8402 (mm-40) REVERT: Z 508 ASP cc_start: 0.7947 (OUTLIER) cc_final: 0.7702 (m-30) REVERT: Z 999 GLU cc_start: 0.8292 (tm-30) cc_final: 0.7961 (tm-30) REVERT: Z 1016 ARG cc_start: 0.8225 (tpp80) cc_final: 0.7681 (tpp80) REVERT: G 90 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8262 (tp) REVERT: G 100 ASN cc_start: 0.8692 (m-40) cc_final: 0.8423 (p0) outliers start: 88 outliers final: 56 residues processed: 267 average time/residue: 1.4697 time to fit residues: 463.5441 Evaluate side-chains 258 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 192 time to evaluate : 3.490 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 227 SER Chi-restraints excluded: chain B residue 2 THR Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 169 PHE Chi-restraints excluded: chain C residue 40 PHE Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 302 GLU Chi-restraints excluded: chain C residue 369 SER Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 512 ARG Chi-restraints excluded: chain C residue 580 THR Chi-restraints excluded: chain C residue 615 SER Chi-restraints excluded: chain C residue 727 ILE Chi-restraints excluded: chain C residue 744 THR Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 174 TYR Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 320 ARG Chi-restraints excluded: chain D residue 395 HIS Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain D residue 613 LEU Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 61 ASP Chi-restraints excluded: chain Z residue 316 VAL Chi-restraints excluded: chain Z residue 320 GLU Chi-restraints excluded: chain Z residue 341 THR Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 402 THR Chi-restraints excluded: chain Z residue 506 VAL Chi-restraints excluded: chain Z residue 508 ASP Chi-restraints excluded: chain Z residue 574 LEU Chi-restraints excluded: chain Z residue 582 VAL Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 647 LEU Chi-restraints excluded: chain Z residue 682 ILE Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 717 VAL Chi-restraints excluded: chain Z residue 749 VAL Chi-restraints excluded: chain Z residue 789 VAL Chi-restraints excluded: chain Z residue 797 THR Chi-restraints excluded: chain Z residue 855 LEU Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 1040 THR Chi-restraints excluded: chain Z residue 1148 LEU Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain Z residue 1189 THR Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 90 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 113 optimal weight: 8.9990 chunk 6 optimal weight: 0.0870 chunk 239 optimal weight: 0.5980 chunk 17 optimal weight: 4.9990 chunk 173 optimal weight: 5.9990 chunk 127 optimal weight: 1.9990 chunk 84 optimal weight: 3.9990 chunk 321 optimal weight: 1.9990 chunk 57 optimal weight: 1.9990 chunk 261 optimal weight: 7.9990 chunk 132 optimal weight: 1.9990 overall best weight: 1.3364 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 80 HIS D 398 ASN ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 112 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.120560 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.070551 restraints weight = 54565.012| |-----------------------------------------------------------------------------| r_work (start): 0.2900 rms_B_bonded: 2.93 r_work: 0.2756 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work (final): 0.2756 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8457 moved from start: 0.1666 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 30604 Z= 0.135 Angle : 0.584 12.929 41888 Z= 0.304 Chirality : 0.043 0.187 4764 Planarity : 0.004 0.100 5181 Dihedral : 15.682 162.493 5016 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 4.82 Ramachandran Plot: Outliers : 0.25 % Allowed : 6.12 % Favored : 93.62 % Rotamer: Outliers : 2.55 % Allowed : 32.41 % Favored : 65.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.14), residues: 3560 helix: 1.95 (0.17), residues: 983 sheet: 0.01 (0.21), residues: 583 loop : -1.99 (0.12), residues: 1994 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 875 HIS 0.003 0.000 HIS A 62 PHE 0.019 0.001 PHE A 169 TYR 0.024 0.001 TYR G 116 ARG 0.006 0.000 ARG Z 535 Details of bonding type rmsd hydrogen bonds : bond 0.04381 ( 1069) hydrogen bonds : angle 3.96842 ( 2878) metal coordination : bond 0.00460 ( 8) metal coordination : angle 3.05674 ( 12) covalent geometry : bond 0.00324 (30596) covalent geometry : angle 0.58191 (41876) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7120 Ramachandran restraints generated. 3560 Oldfield, 0 Emsley, 3560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 273 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 77 poor density : 196 time to evaluate : 3.640 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7341 (OUTLIER) cc_final: 0.7074 (ppp) REVERT: A 183 ARG cc_start: 0.7288 (OUTLIER) cc_final: 0.6952 (ttm170) REVERT: A 227 SER cc_start: 0.6540 (OUTLIER) cc_final: 0.6151 (m) REVERT: B 15 ASP cc_start: 0.9224 (m-30) cc_final: 0.8631 (p0) REVERT: B 73 ASP cc_start: 0.7766 (p0) cc_final: 0.7409 (p0) REVERT: C 63 ARG cc_start: 0.4628 (tpt170) cc_final: 0.3876 (mmp-170) REVERT: C 178 ARG cc_start: 0.7705 (mmp-170) cc_final: 0.7414 (mmp-170) REVERT: C 302 GLU cc_start: 0.9035 (OUTLIER) cc_final: 0.8463 (mp0) REVERT: C 331 ARG cc_start: 0.8304 (OUTLIER) cc_final: 0.7496 (mtp180) REVERT: C 333 GLU cc_start: 0.8588 (tt0) cc_final: 0.8346 (tm-30) REVERT: C 746 LYS cc_start: 0.8525 (mttt) cc_final: 0.8243 (ptpt) REVERT: D 210 GLN cc_start: 0.9335 (OUTLIER) cc_final: 0.8949 (tm-30) REVERT: D 320 ARG cc_start: 0.7997 (OUTLIER) cc_final: 0.7731 (ppt170) REVERT: D 326 ASN cc_start: 0.8005 (t0) cc_final: 0.7683 (p0) REVERT: D 419 GLU cc_start: 0.8793 (tt0) cc_final: 0.8370 (tm-30) REVERT: D 538 GLU cc_start: 0.8647 (mm-30) cc_final: 0.8348 (mp0) REVERT: Z 85 ASP cc_start: 0.8829 (t0) cc_final: 0.8548 (t0) REVERT: Z 266 GLU cc_start: 0.8012 (mp0) cc_final: 0.7671 (pm20) REVERT: Z 466 ARG cc_start: 0.8500 (ttp80) cc_final: 0.8008 (ptt90) REVERT: Z 467 GLN cc_start: 0.8730 (mm-40) cc_final: 0.8429 (mm-40) REVERT: Z 508 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7697 (m-30) REVERT: Z 999 GLU cc_start: 0.8258 (tm-30) cc_final: 0.7927 (tm-30) REVERT: Z 1016 ARG cc_start: 0.8188 (tpp80) cc_final: 0.7620 (tpp80) REVERT: G 90 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8239 (tp) REVERT: G 100 ASN cc_start: 0.8686 (m-40) cc_final: 0.8424 (p0) outliers start: 77 outliers final: 55 residues processed: 261 average time/residue: 1.5764 time to fit residues: 489.2293 Evaluate side-chains 257 residues out of total 3018 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 193 time to evaluate : 3.286 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 5 VAL Chi-restraints excluded: chain A residue 50 THR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 227 SER Chi-restraints excluded: chain B residue 2 THR Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 169 PHE Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 59 TYR Chi-restraints excluded: chain C residue 84 VAL Chi-restraints excluded: chain C residue 96 ILE Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 302 GLU Chi-restraints excluded: chain C residue 331 ARG Chi-restraints excluded: chain C residue 438 THR Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 580 THR Chi-restraints excluded: chain C residue 615 SER Chi-restraints excluded: chain C residue 727 ILE Chi-restraints excluded: chain C residue 744 THR Chi-restraints excluded: chain C residue 771 ASP Chi-restraints excluded: chain C residue 776 VAL Chi-restraints excluded: chain C residue 950 LEU Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 320 ARG Chi-restraints excluded: chain D residue 395 HIS Chi-restraints excluded: chain D residue 427 VAL Chi-restraints excluded: chain D residue 613 LEU Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 24 THR Chi-restraints excluded: chain E residue 54 ILE Chi-restraints excluded: chain Z residue 33 THR Chi-restraints excluded: chain Z residue 52 THR Chi-restraints excluded: chain Z residue 61 ASP Chi-restraints excluded: chain Z residue 316 VAL Chi-restraints excluded: chain Z residue 320 GLU Chi-restraints excluded: chain Z residue 355 LEU Chi-restraints excluded: chain Z residue 402 THR Chi-restraints excluded: chain Z residue 498 VAL Chi-restraints excluded: chain Z residue 506 VAL Chi-restraints excluded: chain Z residue 508 ASP Chi-restraints excluded: chain Z residue 574 LEU Chi-restraints excluded: chain Z residue 582 VAL Chi-restraints excluded: chain Z residue 609 VAL Chi-restraints excluded: chain Z residue 682 ILE Chi-restraints excluded: chain Z residue 693 VAL Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 717 VAL Chi-restraints excluded: chain Z residue 749 VAL Chi-restraints excluded: chain Z residue 789 VAL Chi-restraints excluded: chain Z residue 797 THR Chi-restraints excluded: chain Z residue 855 LEU Chi-restraints excluded: chain Z residue 923 VAL Chi-restraints excluded: chain Z residue 1040 THR Chi-restraints excluded: chain Z residue 1148 LEU Chi-restraints excluded: chain Z residue 1182 ILE Chi-restraints excluded: chain Z residue 1189 THR Chi-restraints excluded: chain G residue 47 LEU Chi-restraints excluded: chain G residue 90 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 364 random chunks: chunk 152 optimal weight: 0.6980 chunk 192 optimal weight: 4.9990 chunk 350 optimal weight: 4.9990 chunk 174 optimal weight: 0.0770 chunk 320 optimal weight: 3.9990 chunk 189 optimal weight: 2.9990 chunk 62 optimal weight: 0.8980 chunk 72 optimal weight: 5.9990 chunk 13 optimal weight: 6.9990 chunk 254 optimal weight: 0.2980 chunk 263 optimal weight: 2.9990 overall best weight: 0.9940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 80 HIS ** D 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 398 ASN ** D 456 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 39 GLN G 112 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3766 r_free = 0.3766 target = 0.121187 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.2992 r_free = 0.2992 target = 0.071341 restraints weight = 54333.447| |-----------------------------------------------------------------------------| r_work (start): 0.2920 rms_B_bonded: 2.95 r_work: 0.2776 rms_B_bonded: 3.41 restraints_weight: 0.5000 r_work (final): 0.2776 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8455 moved from start: 0.1733 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 30604 Z= 0.121 Angle : 0.573 13.625 41888 Z= 0.295 Chirality : 0.042 0.186 4764 Planarity : 0.004 0.100 5181 Dihedral : 15.556 162.552 5014 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 4.70 Ramachandran Plot: Outliers : 0.25 % Allowed : 6.24 % Favored : 93.51 % Rotamer: Outliers : 2.58 % Allowed : 32.50 % Favored : 64.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.14), residues: 3560 helix: 2.00 (0.17), residues: 984 sheet: 0.06 (0.21), residues: 581 loop : -1.94 (0.13), residues: 1995 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 875 HIS 0.002 0.000 HIS A 62 PHE 0.016 0.001 PHE A 169 TYR 0.023 0.001 TYR G 116 ARG 0.005 0.000 ARG Z 535 Details of bonding type rmsd hydrogen bonds : bond 0.03948 ( 1069) hydrogen bonds : angle 3.90162 ( 2878) metal coordination : bond 0.00409 ( 8) metal coordination : angle 3.01275 ( 12) covalent geometry : bond 0.00286 (30596) covalent geometry : angle 0.57041 (41876) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 29221.36 seconds wall clock time: 509 minutes 54.24 seconds (30594.24 seconds total)