Starting phenix.real_space_refine on Tue Sep 15 17:56:02 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9ng0_49379/09_2026/9ng0_49379.cif Found real_map, /net/cci-nas-00/data/ceres_data/9ng0_49379/09_2026/9ng0_49379.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9ng0_49379/09_2026/9ng0_49379.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9ng0_49379/09_2026/9ng0_49379.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9ng0_49379/09_2026/9ng0_49379.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9ng0_49379/09_2026/9ng0_49379.map" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.032 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 238 5.49 5 Mg 5 5.21 5 S 178 5.16 5 C 25578 2.51 5 N 7433 2.21 5 O 8370 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2.1-6174/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 41804 Number of models: 1 Model: "" Number of chains: 29 Chain: "A" Number of atoms: 5767 Number of conformers: 1 Conformer: "" Number of residues, atoms: 703, 5767 Classifications: {'peptide': 703} Link IDs: {'PTRANS': 47, 'TRANS': 655} Chain breaks: 2 Chain: "B" Number of atoms: 1333 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1333 Classifications: {'peptide': 163} Link IDs: {'PTRANS': 12, 'TRANS': 150} Chain breaks: 3 Chain: "C" Number of atoms: 3226 Number of conformers: 1 Conformer: "" Number of residues, atoms: 396, 3226 Classifications: {'peptide': 396} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 378} Chain: "D" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 831 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 8, 'TRANS': 96} Chain breaks: 1 Chain: "E" Number of atoms: 3344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3344 Classifications: {'peptide': 433} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 416} Chain breaks: 1 Chain: "F" Number of atoms: 3395 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3395 Classifications: {'peptide': 438} Link IDs: {'PTRANS': 11, 'TRANS': 426} Chain: "G" Number of atoms: 3430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 445, 3430 Classifications: {'peptide': 445} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 427} Chain: "H" Number of atoms: 3361 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3361 Classifications: {'peptide': 432} Link IDs: {'PTRANS': 10, 'TRANS': 421} Chain breaks: 1 Chain: "I" Number of atoms: 3365 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3365 Classifications: {'peptide': 436} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 419} Chain breaks: 1 Chain: "J" Number of atoms: 3254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3254 Classifications: {'peptide': 418} Link IDs: {'PTRANS': 10, 'TRANS': 407} Chain breaks: 2 Chain: "Q" Number of atoms: 732 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 732 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "R" Number of atoms: 700 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 700 Classifications: {'peptide': 90} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 87} Chain: "S" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 800 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 5, 'TRANS': 98} Chain: "T" Number of atoms: 736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 736 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 91} Chain: "U" Number of atoms: 740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 740 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 2, 'TRANS': 87} Chain: "V" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "W" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 795 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "X" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "Y" Number of atoms: 2247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 2247 Classifications: {'DNA': 110} Link IDs: {'rna3p': 109} Chain: "Z" Number of atoms: 2263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 2263 Classifications: {'DNA': 110} Link IDs: {'rna3p': 109} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 10960 SG CYS D 128 74.060 110.816 67.232 1.00105.00 S ATOM 10979 SG CYS D 131 70.674 112.269 66.295 1.00 99.21 S ATOM 11119 SG CYS D 149 73.895 113.800 64.770 1.00116.93 S ATOM 10882 SG CYS D 117 70.964 101.978 60.852 1.00 89.92 S ATOM 10900 SG CYS D 120 71.154 99.216 58.300 1.00 92.77 S ATOM 11017 SG CYS D 136 73.437 99.060 61.239 1.00 95.28 S ATOM 11048 SG CYS D 140 74.028 101.731 58.601 1.00106.30 S Time building chain proxies: 8.55, per 1000 atoms: 0.20 Number of scatterers: 41804 At special positions: 0 Unit cell: (166.05, 186.55, 171.175, 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 178 16.00 P 238 15.00 Mg 5 11.99 O 8370 8.00 N 7433 7.00 C 25578 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: 3.51 Conformation dependent library (CDL) restraints added in 1.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 201 " pdb="ZN ZN D 201 " - pdb=" NE2 HIS D 144 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 131 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 128 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 149 " pdb=" ZN D 202 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 120 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 136 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 117 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 140 " Number of angles added : 9 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8766 Finding SS restraints... Secondary structure from input PDB file: 203 helices and 43 sheets defined 52.0% alpha, 10.8% beta 110 base pairs and 192 stacking pairs defined. Time for finding SS restraints: 5.12 Creating SS restraints... Processing helix chain 'A' and resid 619 through 635 Processing helix chain 'A' and resid 648 through 663 Processing helix chain 'A' and resid 675 through 690 removed outlier: 4.386A pdb=" N LEU A 680 " --> pdb=" O THR A 676 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N ASN A 681 " --> pdb=" O SER A 677 " (cutoff:3.500A) Processing helix chain 'A' and resid 701 through 710 Processing helix chain 'A' and resid 725 through 731 Processing helix chain 'A' and resid 731 through 738 removed outlier: 3.921A pdb=" N ARG A 737 " --> pdb=" O GLN A 733 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LYS A 738 " --> pdb=" O ALA A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 747 through 752 Processing helix chain 'A' and resid 756 through 764 removed outlier: 4.467A pdb=" N ASN A 764 " --> pdb=" O GLN A 760 " (cutoff:3.500A) Processing helix chain 'A' and resid 781 through 793 removed outlier: 3.961A pdb=" N LEU A 785 " --> pdb=" O SER A 781 " (cutoff:3.500A) Processing helix chain 'A' and resid 799 through 807 removed outlier: 3.631A pdb=" N PHE A 803 " --> pdb=" O SER A 799 " (cutoff:3.500A) Processing helix chain 'A' and resid 807 through 816 Processing helix chain 'A' and resid 822 through 834 Processing helix chain 'A' and resid 841 through 846 Processing helix chain 'A' and resid 862 through 876 Processing helix chain 'A' and resid 889 through 903 Processing helix chain 'A' and resid 904 through 907 Processing helix chain 'A' and resid 928 through 932 Processing helix chain 'A' and resid 936 through 940 Processing helix chain 'A' and resid 942 through 947 removed outlier: 3.894A pdb=" N ARG A 945 " --> pdb=" O ASP A 942 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 952 Processing helix chain 'A' and resid 956 through 962 Processing helix chain 'A' and resid 962 through 968 removed outlier: 3.854A pdb=" N ARG A 966 " --> pdb=" O THR A 962 " (cutoff:3.500A) Processing helix chain 'A' and resid 970 through 980 Processing helix chain 'A' and resid 1886 through 1911 Processing helix chain 'A' and resid 1919 through 1927 Processing helix chain 'A' and resid 1945 through 1950 Processing helix chain 'A' and resid 1952 through 1958 Processing helix chain 'A' and resid 1961 through 1969 Processing helix chain 'A' and resid 1969 through 1977 Processing helix chain 'A' and resid 1998 through 2015 Processing helix chain 'A' and resid 2016 through 2020 removed outlier: 3.572A pdb=" N ARG A2019 " --> pdb=" O PRO A2016 " (cutoff:3.500A) Proline residue: A2020 - end of helix No H-bonds generated for 'chain 'A' and resid 2016 through 2020' Processing helix chain 'A' and resid 2021 through 2030 Processing helix chain 'A' and resid 2035 through 2041 removed outlier: 4.290A pdb=" N GLN A2039 " --> pdb=" O LEU A2035 " (cutoff:3.500A) Processing helix chain 'A' and resid 2042 through 2059 Processing helix chain 'A' and resid 2068 through 2083 Processing helix chain 'A' and resid 2094 through 2108 removed outlier: 3.854A pdb=" N GLN A2099 " --> pdb=" O VAL A2095 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ALA A2100 " --> pdb=" O GLU A2096 " (cutoff:3.500A) Processing helix chain 'A' and resid 2141 through 2154 removed outlier: 3.768A pdb=" N ASP A2145 " --> pdb=" O ASN A2141 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N CYS A2152 " --> pdb=" O ALA A2148 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2191 removed outlier: 4.047A pdb=" N ASN A2175 " --> pdb=" O THR A2171 " (cutoff:3.500A) Processing helix chain 'A' and resid 2197 through 2203 removed outlier: 4.189A pdb=" N PHE A2201 " --> pdb=" O THR A2197 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 202 removed outlier: 3.670A pdb=" N GLU B 181 " --> pdb=" O LYS B 177 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU B 182 " --> pdb=" O ILE B 178 " (cutoff:3.500A) Processing helix chain 'B' and resid 270 through 278 removed outlier: 3.519A pdb=" N PHE B 274 " --> pdb=" O ASP B 270 " (cutoff:3.500A) Processing helix chain 'B' and resid 312 through 331 Processing helix chain 'C' and resid 43 through 47 Processing helix chain 'C' and resid 67 through 80 removed outlier: 3.781A pdb=" N GLN C 71 " --> pdb=" O ASN C 67 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 89 No H-bonds generated for 'chain 'C' and resid 87 through 89' Processing helix chain 'C' and resid 102 through 116 Processing helix chain 'C' and resid 127 through 139 Processing helix chain 'C' and resid 176 through 192 Processing helix chain 'C' and resid 198 through 210 Processing helix chain 'C' and resid 215 through 225 Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 272 through 283 removed outlier: 3.627A pdb=" N VAL C 277 " --> pdb=" O GLU C 273 " (cutoff:3.500A) Proline residue: C 278 - end of helix removed outlier: 4.592A pdb=" N LEU C 281 " --> pdb=" O VAL C 277 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N PHE C 282 " --> pdb=" O PRO C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 284 through 287 Processing helix chain 'C' and resid 293 through 305 removed outlier: 3.665A pdb=" N LEU C 305 " --> pdb=" O SER C 301 " (cutoff:3.500A) Processing helix chain 'C' and resid 309 through 315 Processing helix chain 'C' and resid 321 through 326 Processing helix chain 'C' and resid 328 through 341 Processing helix chain 'C' and resid 357 through 369 Processing helix chain 'C' and resid 371 through 376 removed outlier: 3.625A pdb=" N MET C 375 " --> pdb=" O ASP C 371 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 394 removed outlier: 4.203A pdb=" N GLU C 384 " --> pdb=" O GLU C 380 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N HIS C 387 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N SER C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N GLU C 391 " --> pdb=" O HIS C 387 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 35 removed outlier: 3.508A pdb=" N LEU D 35 " --> pdb=" O GLN D 31 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 92 removed outlier: 3.515A pdb=" N ASN D 92 " --> pdb=" O LEU D 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 137 through 148 Processing helix chain 'E' and resid 42 through 59 removed outlier: 3.690A pdb=" N LYS E 59 " --> pdb=" O LEU E 55 " (cutoff:3.500A) Processing helix chain 'E' and resid 75 through 88 Processing helix chain 'E' and resid 97 through 102 removed outlier: 3.624A pdb=" N VAL E 101 " --> pdb=" O GLY E 98 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N TYR E 102 " --> pdb=" O SER E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 119 Processing helix chain 'E' and resid 173 through 183 Processing helix chain 'E' and resid 208 through 210 No H-bonds generated for 'chain 'E' and resid 208 through 210' Processing helix chain 'E' and resid 240 through 249 Processing helix chain 'E' and resid 255 through 265 removed outlier: 3.536A pdb=" N MET E 259 " --> pdb=" O ASP E 255 " (cutoff:3.500A) Processing helix chain 'E' and resid 272 through 289 Processing helix chain 'E' and resid 303 through 307 Processing helix chain 'E' and resid 308 through 321 removed outlier: 3.782A pdb=" N ARG E 317 " --> pdb=" O THR E 313 " (cutoff:3.500A) Processing helix chain 'E' and resid 351 through 356 Processing helix chain 'E' and resid 367 through 382 Processing helix chain 'E' and resid 387 through 400 removed outlier: 3.578A pdb=" N LYS E 400 " --> pdb=" O GLU E 396 " (cutoff:3.500A) Processing helix chain 'E' and resid 402 through 409 Processing helix chain 'E' and resid 409 through 420 Processing helix chain 'E' and resid 426 through 437 Processing helix chain 'E' and resid 439 through 450 Processing helix chain 'F' and resid 49 through 66 Processing helix chain 'F' and resid 82 through 95 Processing helix chain 'F' and resid 106 through 109 Processing helix chain 'F' and resid 114 through 125 Processing helix chain 'F' and resid 175 through 186 Processing helix chain 'F' and resid 244 through 253 removed outlier: 4.001A pdb=" N ARG F 253 " --> pdb=" O VAL F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 255 through 263 removed outlier: 3.508A pdb=" N ALA F 259 " --> pdb=" O GLN F 255 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N PHE F 261 " --> pdb=" O PHE F 257 " (cutoff:3.500A) Processing helix chain 'F' and resid 269 through 286 removed outlier: 3.509A pdb=" N ARG F 273 " --> pdb=" O LYS F 269 " (cutoff:3.500A) Processing helix chain 'F' and resid 301 through 304 Processing helix chain 'F' and resid 305 through 316 removed outlier: 3.638A pdb=" N ARG F 314 " --> pdb=" O SER F 310 " (cutoff:3.500A) Processing helix chain 'F' and resid 347 through 352 Processing helix chain 'F' and resid 363 through 378 Processing helix chain 'F' and resid 383 through 397 Processing helix chain 'F' and resid 398 through 416 removed outlier: 3.788A pdb=" N THR F 407 " --> pdb=" O ILE F 403 " (cutoff:3.500A) Processing helix chain 'F' and resid 422 through 433 Processing helix chain 'F' and resid 435 through 446 Processing helix chain 'G' and resid 42 through 59 removed outlier: 3.679A pdb=" N LYS G 59 " --> pdb=" O LEU G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 88 Processing helix chain 'G' and resid 99 through 102 Processing helix chain 'G' and resid 107 through 119 Processing helix chain 'G' and resid 175 through 183 removed outlier: 4.139A pdb=" N SER G 179 " --> pdb=" O SER G 175 " (cutoff:3.500A) Processing helix chain 'G' and resid 208 through 210 No H-bonds generated for 'chain 'G' and resid 208 through 210' Processing helix chain 'G' and resid 240 through 249 Processing helix chain 'G' and resid 255 through 264 Processing helix chain 'G' and resid 272 through 289 Processing helix chain 'G' and resid 304 through 307 Processing helix chain 'G' and resid 308 through 321 removed outlier: 3.536A pdb=" N HIS G 316 " --> pdb=" O PHE G 312 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ARG G 317 " --> pdb=" O THR G 313 " (cutoff:3.500A) Processing helix chain 'G' and resid 351 through 356 Processing helix chain 'G' and resid 367 through 382 Processing helix chain 'G' and resid 387 through 400 Processing helix chain 'G' and resid 402 through 408 removed outlier: 3.542A pdb=" N SER G 406 " --> pdb=" O THR G 402 " (cutoff:3.500A) Processing helix chain 'G' and resid 409 through 421 Processing helix chain 'G' and resid 426 through 437 Processing helix chain 'G' and resid 439 through 450 Processing helix chain 'H' and resid 49 through 66 Processing helix chain 'H' and resid 82 through 94 Processing helix chain 'H' and resid 106 through 109 Processing helix chain 'H' and resid 114 through 126 Processing helix chain 'H' and resid 175 through 185 Processing helix chain 'H' and resid 210 through 214 removed outlier: 3.960A pdb=" N ASP H 214 " --> pdb=" O ARG H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 244 through 253 removed outlier: 4.233A pdb=" N ARG H 253 " --> pdb=" O VAL H 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 257 No H-bonds generated for 'chain 'H' and resid 255 through 257' Processing helix chain 'H' and resid 258 through 263 Processing helix chain 'H' and resid 269 through 286 Processing helix chain 'H' and resid 301 through 304 Processing helix chain 'H' and resid 305 through 316 removed outlier: 3.759A pdb=" N ARG H 314 " --> pdb=" O SER H 310 " (cutoff:3.500A) Processing helix chain 'H' and resid 347 through 352 Processing helix chain 'H' and resid 363 through 379 Processing helix chain 'H' and resid 383 through 397 Processing helix chain 'H' and resid 398 through 416 removed outlier: 3.778A pdb=" N THR H 407 " --> pdb=" O ILE H 403 " (cutoff:3.500A) Processing helix chain 'H' and resid 422 through 433 Processing helix chain 'H' and resid 435 through 446 Processing helix chain 'I' and resid 42 through 58 Processing helix chain 'I' and resid 75 through 88 Processing helix chain 'I' and resid 99 through 102 removed outlier: 3.844A pdb=" N TYR I 102 " --> pdb=" O SER I 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 99 through 102' Processing helix chain 'I' and resid 107 through 120 Processing helix chain 'I' and resid 175 through 183 removed outlier: 4.130A pdb=" N SER I 179 " --> pdb=" O SER I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 208 through 210 No H-bonds generated for 'chain 'I' and resid 208 through 210' Processing helix chain 'I' and resid 240 through 247 Processing helix chain 'I' and resid 255 through 264 removed outlier: 3.511A pdb=" N GLN I 262 " --> pdb=" O SER I 258 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LEU I 263 " --> pdb=" O MET I 259 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N MET I 264 " --> pdb=" O MET I 260 " (cutoff:3.500A) Processing helix chain 'I' and resid 272 through 290 Processing helix chain 'I' and resid 303 through 307 Processing helix chain 'I' and resid 308 through 320 removed outlier: 3.625A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLU I 320 " --> pdb=" O HIS I 316 " (cutoff:3.500A) Processing helix chain 'I' and resid 351 through 356 Processing helix chain 'I' and resid 367 through 382 Processing helix chain 'I' and resid 387 through 401 Processing helix chain 'I' and resid 402 through 409 Processing helix chain 'I' and resid 409 through 421 Processing helix chain 'I' and resid 426 through 437 Processing helix chain 'I' and resid 439 through 450 Processing helix chain 'J' and resid 49 through 66 Processing helix chain 'J' and resid 82 through 94 Processing helix chain 'J' and resid 106 through 109 Processing helix chain 'J' and resid 114 through 126 removed outlier: 3.567A pdb=" N SER J 126 " --> pdb=" O ALA J 122 " (cutoff:3.500A) Processing helix chain 'J' and resid 175 through 185 Processing helix chain 'J' and resid 244 through 251 Processing helix chain 'J' and resid 255 through 257 No H-bonds generated for 'chain 'J' and resid 255 through 257' Processing helix chain 'J' and resid 258 through 263 Processing helix chain 'J' and resid 269 through 286 Processing helix chain 'J' and resid 301 through 304 Processing helix chain 'J' and resid 305 through 316 removed outlier: 3.701A pdb=" N ARG J 314 " --> pdb=" O SER J 310 " (cutoff:3.500A) Processing helix chain 'J' and resid 347 through 352 Processing helix chain 'J' and resid 363 through 378 Processing helix chain 'J' and resid 383 through 397 Processing helix chain 'J' and resid 398 through 416 removed outlier: 4.092A pdb=" N THR J 407 " --> pdb=" O ILE J 403 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA J 408 " --> pdb=" O GLN J 404 " (cutoff:3.500A) Processing helix chain 'J' and resid 422 through 433 Processing helix chain 'J' and resid 435 through 446 Processing helix chain 'Q' and resid 18 through 23 Processing helix chain 'Q' and resid 28 through 38 Processing helix chain 'Q' and resid 47 through 76 Processing helix chain 'Q' and resid 82 through 92 Processing helix chain 'Q' and resid 93 through 100 Processing helix chain 'R' and resid 37 through 49 Processing helix chain 'R' and resid 55 through 84 Processing helix chain 'R' and resid 90 through 102 Processing helix chain 'R' and resid 103 through 124 Processing helix chain 'S' and resid 16 through 22 Processing helix chain 'S' and resid 26 through 37 Processing helix chain 'S' and resid 45 through 73 removed outlier: 4.466A pdb=" N VAL S 49 " --> pdb=" O ALA S 45 " (cutoff:3.500A) Processing helix chain 'S' and resid 79 through 90 Processing helix chain 'S' and resid 90 through 97 Processing helix chain 'S' and resid 112 through 116 Processing helix chain 'T' and resid 37 through 49 Processing helix chain 'T' and resid 55 through 84 Processing helix chain 'T' and resid 90 through 102 Processing helix chain 'T' and resid 103 through 125 Processing helix chain 'U' and resid 46 through 57 Processing helix chain 'U' and resid 63 through 79 removed outlier: 4.030A pdb=" N ASP U 77 " --> pdb=" O GLU U 73 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N PHE U 78 " --> pdb=" O ILE U 74 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 114 Processing helix chain 'U' and resid 120 through 132 Processing helix chain 'V' and resid 24 through 29 removed outlier: 3.937A pdb=" N GLN V 27 " --> pdb=" O ASP V 24 " (cutoff:3.500A) Processing helix chain 'V' and resid 30 through 41 Processing helix chain 'V' and resid 49 through 76 removed outlier: 3.700A pdb=" N GLU V 53 " --> pdb=" O LEU V 49 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 93 Processing helix chain 'W' and resid 44 through 57 Processing helix chain 'W' and resid 63 through 79 removed outlier: 4.073A pdb=" N ASP W 77 " --> pdb=" O GLU W 73 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N PHE W 78 " --> pdb=" O ILE W 74 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 113 Processing helix chain 'W' and resid 120 through 132 Processing helix chain 'X' and resid 25 through 29 Processing helix chain 'X' and resid 30 through 41 Processing helix chain 'X' and resid 49 through 76 removed outlier: 3.667A pdb=" N GLU X 53 " --> pdb=" O LEU X 49 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 94 Processing sheet with id=AA1, first strand: chain 'A' and resid 695 through 697 removed outlier: 6.562A pdb=" N HIS A 670 " --> pdb=" O CYS A 721 " (cutoff:3.500A) removed outlier: 7.892A pdb=" N THR A 723 " --> pdb=" O HIS A 670 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N ILE A 672 " --> pdb=" O THR A 723 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU A 671 " --> pdb=" O ILE A 744 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N ARG A 741 " --> pdb=" O ARG A 769 " (cutoff:3.500A) removed outlier: 7.871A pdb=" N LEU A 771 " --> pdb=" O ARG A 741 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N LEU A 743 " --> pdb=" O LEU A 771 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N LEU A 773 " --> pdb=" O LEU A 743 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N LEU A 745 " --> pdb=" O LEU A 773 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLY A 639 " --> pdb=" O ARG A 770 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ARG A 840 " --> pdb=" O ALA A 642 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 852 through 859 removed outlier: 6.365A pdb=" N VAL A2133 " --> pdb=" O TYR A2164 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N LEU A2166 " --> pdb=" O VAL A2133 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N PHE A2135 " --> pdb=" O LEU A2166 " (cutoff:3.500A) removed outlier: 8.481A pdb=" N SER A2168 " --> pdb=" O PHE A2135 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N LEU A2063 " --> pdb=" O VAL A2134 " (cutoff:3.500A) removed outlier: 7.402A pdb=" N VAL A2062 " --> pdb=" O PHE A2114 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N LEU A2116 " --> pdb=" O VAL A2062 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N ILE A2064 " --> pdb=" O LEU A2116 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N LEU A2087 " --> pdb=" O ILE A2115 " (cutoff:3.500A) removed outlier: 8.483A pdb=" N SER A2117 " --> pdb=" O LEU A2087 " (cutoff:3.500A) removed outlier: 8.081A pdb=" N LEU A2089 " --> pdb=" O SER A2117 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 916 through 917 removed outlier: 5.927A pdb=" N PHE A 916 " --> pdb=" O GLU A1984 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 922 through 924 removed outlier: 6.186A pdb=" N PHE A 923 " --> pdb=" O HIS A1991 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'B' and resid 211 through 219 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 261 through 268 current: chain 'F' and resid 158 through 164 removed outlier: 4.398A pdb=" N GLY F 159 " --> pdb=" O LEU F 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 169 through 174 current: chain 'F' and resid 202 through 207 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 202 through 207 current: chain 'G' and resid 152 through 163 removed outlier: 3.802A pdb=" N GLY G 166 " --> pdb=" O THR G 163 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 166 through 172 current: chain 'G' and resid 200 through 206 removed outlier: 5.366A pdb=" N VAL G 221 " --> pdb=" O GLN G 203 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N ARG G 205 " --> pdb=" O VAL G 221 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 301 through 302 Processing sheet with id=AA7, first strand: chain 'C' and resid 23 through 26 removed outlier: 4.407A pdb=" N ASN C 8 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N THR C 91 " --> pdb=" O ALA C 121 " (cutoff:3.500A) removed outlier: 8.507A pdb=" N LEU C 123 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N ILE C 93 " --> pdb=" O LEU C 123 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N VAL C 125 " --> pdb=" O ILE C 93 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N ILE C 95 " --> pdb=" O VAL C 125 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 40 through 41 Processing sheet with id=AA9, first strand: chain 'C' and resid 60 through 61 Processing sheet with id=AB1, first strand: chain 'C' and resid 171 through 173 removed outlier: 8.464A pdb=" N VAL C 318 " --> pdb=" O CYS C 144 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ILE C 146 " --> pdb=" O VAL C 318 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N THR C 320 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N VAL C 148 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N ILE C 317 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 248 through 249 removed outlier: 3.537A pdb=" N PHE C 248 " --> pdb=" O VAL C 237 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 126 through 127 Processing sheet with id=AB4, first strand: chain 'E' and resid 93 through 96 removed outlier: 6.597A pdb=" N LEU E 299 " --> pdb=" O ILE E 328 " (cutoff:3.500A) removed outlier: 8.183A pdb=" N ALA E 330 " --> pdb=" O LEU E 299 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N VAL E 301 " --> pdb=" O ALA E 330 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N VAL E 66 " --> pdb=" O PHE E 329 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N SER E 331 " --> pdb=" O VAL E 66 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N LEU E 68 " --> pdb=" O SER E 331 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N ALA E 65 " --> pdb=" O MET E 359 " (cutoff:3.500A) removed outlier: 7.885A pdb=" N ILE E 361 " --> pdb=" O ALA E 65 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N LEU E 67 " --> pdb=" O ILE E 361 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 121 through 141 removed outlier: 5.729A pdb=" N VAL E 135 " --> pdb=" O LYS E 162 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N LYS E 162 " --> pdb=" O VAL E 135 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLU E 137 " --> pdb=" O GLY E 160 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL E 157 " --> pdb=" O LEU E 172 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 167 through 172 current: chain 'E' and resid 199 through 206 removed outlier: 5.456A pdb=" N VAL E 221 " --> pdb=" O GLN E 203 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ARG E 205 " --> pdb=" O VAL E 221 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 336 through 337 Processing sheet with id=AB7, first strand: chain 'F' and resid 42 through 43 Processing sheet with id=AB8, first strand: chain 'F' and resid 100 through 104 removed outlier: 6.599A pdb=" N THR F 101 " --> pdb=" O PHE F 297 " (cutoff:3.500A) removed outlier: 7.418A pdb=" N ASP F 299 " --> pdb=" O THR F 101 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N ILE F 103 " --> pdb=" O ASP F 299 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N LEU F 296 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N ALA F 327 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N ILE F 298 " --> pdb=" O ALA F 327 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY F 77 " --> pdb=" O THR F 328 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA F 72 " --> pdb=" O LEU F 355 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N VAL F 357 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N LEU F 74 " --> pdb=" O VAL F 357 " (cutoff:3.500A) removed outlier: 7.392A pdb=" N THR F 359 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N ALA F 76 " --> pdb=" O THR F 359 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 332 through 334 Processing sheet with id=AC1, first strand: chain 'G' and resid 35 through 36 Processing sheet with id=AC2, first strand: chain 'G' and resid 93 through 97 removed outlier: 6.452A pdb=" N CYS G 94 " --> pdb=" O PHE G 300 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N ASP G 302 " --> pdb=" O CYS G 94 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N MET G 96 " --> pdb=" O ASP G 302 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N LEU G 299 " --> pdb=" O ILE G 328 " (cutoff:3.500A) removed outlier: 7.973A pdb=" N ALA G 330 " --> pdb=" O LEU G 299 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N VAL G 301 " --> pdb=" O ALA G 330 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N VAL G 66 " --> pdb=" O PHE G 329 " (cutoff:3.500A) removed outlier: 7.873A pdb=" N SER G 331 " --> pdb=" O VAL G 66 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LEU G 68 " --> pdb=" O SER G 331 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 336 through 337 Processing sheet with id=AC4, first strand: chain 'H' and resid 42 through 43 Processing sheet with id=AC5, first strand: chain 'H' and resid 100 through 104 removed outlier: 3.637A pdb=" N GLY H 77 " --> pdb=" O THR H 328 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N ALA H 72 " --> pdb=" O LEU H 355 " (cutoff:3.500A) removed outlier: 8.039A pdb=" N VAL H 357 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N LEU H 74 " --> pdb=" O VAL H 357 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N THR H 359 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 7.191A pdb=" N ALA H 76 " --> pdb=" O THR H 359 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 127 through 148 removed outlier: 6.852A pdb=" N THR H 162 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ILE H 145 " --> pdb=" O LYS H 160 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N LYS H 160 " --> pdb=" O ILE H 145 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ILE H 147 " --> pdb=" O VAL H 158 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N VAL H 158 " --> pdb=" O ILE H 147 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLY H 159 " --> pdb=" O LEU H 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 169 through 174 current: chain 'H' and resid 202 through 207 Processing sheet with id=AC7, first strand: chain 'H' and resid 333 through 334 Processing sheet with id=AC8, first strand: chain 'I' and resid 35 through 36 Processing sheet with id=AC9, first strand: chain 'I' and resid 93 through 97 removed outlier: 6.264A pdb=" N CYS I 94 " --> pdb=" O PHE I 300 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N ASP I 302 " --> pdb=" O CYS I 94 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N MET I 96 " --> pdb=" O ASP I 302 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N VAL I 66 " --> pdb=" O PHE I 329 " (cutoff:3.500A) removed outlier: 7.916A pdb=" N SER I 331 " --> pdb=" O VAL I 66 " (cutoff:3.500A) removed outlier: 6.281A pdb=" N LEU I 68 " --> pdb=" O SER I 331 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ALA I 65 " --> pdb=" O MET I 359 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N ILE I 361 " --> pdb=" O ALA I 65 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N LEU I 67 " --> pdb=" O ILE I 361 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 121 through 141 removed outlier: 6.032A pdb=" N GLY I 160 " --> pdb=" O THR I 136 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LEU I 138 " --> pdb=" O ILE I 158 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N ILE I 158 " --> pdb=" O LEU I 138 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N HIS I 156 " --> pdb=" O PRO I 140 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 166 through 172 current: chain 'I' and resid 200 through 206 removed outlier: 5.333A pdb=" N VAL I 221 " --> pdb=" O GLN I 203 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ARG I 205 " --> pdb=" O VAL I 221 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'I' and resid 336 through 337 Processing sheet with id=AD3, first strand: chain 'J' and resid 42 through 43 Processing sheet with id=AD4, first strand: chain 'J' and resid 100 through 104 removed outlier: 6.510A pdb=" N THR J 101 " --> pdb=" O PHE J 297 " (cutoff:3.500A) removed outlier: 7.402A pdb=" N ASP J 299 " --> pdb=" O THR J 101 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N ILE J 103 " --> pdb=" O ASP J 299 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N LEU J 296 " --> pdb=" O ILE J 325 " (cutoff:3.500A) removed outlier: 8.048A pdb=" N ALA J 327 " --> pdb=" O LEU J 296 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N ILE J 298 " --> pdb=" O ALA J 327 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY J 77 " --> pdb=" O THR J 328 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N ALA J 72 " --> pdb=" O LEU J 355 " (cutoff:3.500A) removed outlier: 8.194A pdb=" N VAL J 357 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N LEU J 74 " --> pdb=" O VAL J 357 " (cutoff:3.500A) removed outlier: 7.649A pdb=" N THR J 359 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N ALA J 76 " --> pdb=" O THR J 359 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 127 through 148 removed outlier: 6.643A pdb=" N THR J 162 " --> pdb=" O VAL J 143 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ILE J 145 " --> pdb=" O LYS J 160 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N LYS J 160 " --> pdb=" O ILE J 145 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N ILE J 147 " --> pdb=" O VAL J 158 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N VAL J 158 " --> pdb=" O ILE J 147 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N GLY J 159 " --> pdb=" O LEU J 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 169 through 174 current: chain 'J' and resid 201 through 207 Processing sheet with id=AD6, first strand: chain 'J' and resid 333 through 334 Processing sheet with id=AD7, first strand: chain 'Q' and resid 45 through 46 removed outlier: 6.986A pdb=" N ARG Q 45 " --> pdb=" O ILE R 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'Q' and resid 80 through 81 Processing sheet with id=AD9, first strand: chain 'Q' and resid 103 through 104 removed outlier: 6.830A pdb=" N THR Q 103 " --> pdb=" O TYR V 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'S' and resid 42 through 43 removed outlier: 7.376A pdb=" N ARG S 42 " --> pdb=" O ILE T 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE1 Processing sheet with id=AE2, first strand: chain 'S' and resid 77 through 78 Processing sheet with id=AE3, first strand: chain 'S' and resid 100 through 102 removed outlier: 7.004A pdb=" N THR S 101 " --> pdb=" O TYR X 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'U' and resid 83 through 84 removed outlier: 7.108A pdb=" N ARG U 83 " --> pdb=" O VAL V 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE4 Processing sheet with id=AE5, first strand: chain 'U' and resid 118 through 119 Processing sheet with id=AE6, first strand: chain 'W' and resid 83 through 84 removed outlier: 7.004A pdb=" N ARG W 83 " --> pdb=" O VAL X 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'W' and resid 118 through 119 1757 hydrogen bonds defined for protein. 5070 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 285 hydrogen bonds 570 hydrogen bond angles 0 basepair planarities 110 basepair parallelities 192 stacking parallelities Total time for adding SS restraints: 13.48 Time building geometry restraints manager: 4.62 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.36: 13742 1.36 - 1.51: 11877 1.51 - 1.65: 17035 1.65 - 1.80: 162 1.80 - 1.95: 131 Bond restraints: 42947 Sorted by residual: bond pdb=" C3' DC Y 22 " pdb=" C2' DC Y 22 " ideal model delta sigma weight residual 1.516 1.556 -0.040 8.00e-03 1.56e+04 2.51e+01 bond pdb=" O3B AGS A3301 " pdb=" PB AGS A3301 " ideal model delta sigma weight residual 1.673 1.579 0.094 2.00e-02 2.50e+03 2.19e+01 bond pdb=" O3B AGS C 401 " pdb=" PB AGS C 401 " ideal model delta sigma weight residual 1.673 1.580 0.093 2.00e-02 2.50e+03 2.16e+01 bond pdb=" O3A AGS C 401 " pdb=" PA AGS C 401 " ideal model delta sigma weight residual 1.664 1.575 0.089 2.00e-02 2.50e+03 1.97e+01 bond pdb=" C3' DA Y 17 " pdb=" C2' DA Y 17 " ideal model delta sigma weight residual 1.516 1.551 -0.035 8.00e-03 1.56e+04 1.95e+01 ... (remaining 42942 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.11: 57887 2.11 - 4.21: 940 4.21 - 6.32: 88 6.32 - 8.43: 20 8.43 - 10.53: 6 Bond angle restraints: 58941 Sorted by residual: angle pdb=" O4' DC Y 10 " pdb=" C1' DC Y 10 " pdb=" N1 DC Y 10 " ideal model delta sigma weight residual 108.00 112.40 -4.40 7.00e-01 2.04e+00 3.96e+01 angle pdb=" O5' DA Y -69 " pdb=" C5' DA Y -69 " pdb=" C4' DA Y -69 " ideal model delta sigma weight residual 109.40 114.18 -4.78 8.00e-01 1.56e+00 3.57e+01 angle pdb=" O4' DA Y 24 " pdb=" C1' DA Y 24 " pdb=" N9 DA Y 24 " ideal model delta sigma weight residual 108.00 104.11 3.89 7.00e-01 2.04e+00 3.09e+01 angle pdb=" O4' DT Y -59 " pdb=" C1' DT Y -59 " pdb=" N1 DT Y -59 " ideal model delta sigma weight residual 108.00 111.62 -3.62 7.00e-01 2.04e+00 2.67e+01 angle pdb=" O5' DA Y 17 " pdb=" C5' DA Y 17 " pdb=" C4' DA Y 17 " ideal model delta sigma weight residual 109.40 113.39 -3.99 8.00e-01 1.56e+00 2.49e+01 ... (remaining 58936 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.98: 24339 34.98 - 69.95: 1303 69.95 - 104.93: 70 104.93 - 139.90: 4 139.90 - 174.88: 6 Dihedral angle restraints: 25722 sinusoidal: 12149 harmonic: 13573 Sorted by residual: dihedral pdb=" O1B ADP J 501 " pdb=" O3A ADP J 501 " pdb=" PB ADP J 501 " pdb=" PA ADP J 501 " ideal model delta sinusoidal sigma weight residual -60.00 100.09 -160.09 1 2.00e+01 2.50e-03 4.66e+01 dihedral pdb=" C5' ADP E 501 " pdb=" O5' ADP E 501 " pdb=" PA ADP E 501 " pdb=" O2A ADP E 501 " ideal model delta sinusoidal sigma weight residual 300.00 157.91 142.10 1 2.00e+01 2.50e-03 4.29e+01 dihedral pdb=" C5' ADP H 501 " pdb=" O5' ADP H 501 " pdb=" PA ADP H 501 " pdb=" O2A ADP H 501 " ideal model delta sinusoidal sigma weight residual 300.00 168.05 131.96 1 2.00e+01 2.50e-03 4.00e+01 ... (remaining 25719 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 5427 0.054 - 0.107: 1048 0.107 - 0.161: 217 0.161 - 0.215: 17 0.215 - 0.269: 8 Chirality restraints: 6717 Sorted by residual: chirality pdb=" C3' AGS C 401 " pdb=" C2' AGS C 401 " pdb=" C4' AGS C 401 " pdb=" O3' AGS C 401 " both_signs ideal model delta sigma weight residual False -2.37 -2.64 0.27 2.00e-01 2.50e+01 1.80e+00 chirality pdb=" C1' DG Y 25 " pdb=" O4' DG Y 25 " pdb=" C2' DG Y 25 " pdb=" N9 DG Y 25 " both_signs ideal model delta sigma weight residual False 2.43 2.17 0.26 2.00e-01 2.50e+01 1.75e+00 chirality pdb=" C3' AGS A3301 " pdb=" C2' AGS A3301 " pdb=" C4' AGS A3301 " pdb=" O3' AGS A3301 " both_signs ideal model delta sigma weight residual False -2.37 -2.63 0.26 2.00e-01 2.50e+01 1.69e+00 ... (remaining 6714 not shown) Planarity restraints: 6773 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DG Y 20 " 0.016 2.00e-02 2.50e+03 2.95e-02 2.61e+01 pdb=" N9 DG Y 20 " -0.080 2.00e-02 2.50e+03 pdb=" C8 DG Y 20 " 0.060 2.00e-02 2.50e+03 pdb=" N7 DG Y 20 " -0.007 2.00e-02 2.50e+03 pdb=" C5 DG Y 20 " -0.003 2.00e-02 2.50e+03 pdb=" C6 DG Y 20 " -0.002 2.00e-02 2.50e+03 pdb=" O6 DG Y 20 " -0.006 2.00e-02 2.50e+03 pdb=" N1 DG Y 20 " 0.002 2.00e-02 2.50e+03 pdb=" C2 DG Y 20 " 0.004 2.00e-02 2.50e+03 pdb=" N2 DG Y 20 " 0.008 2.00e-02 2.50e+03 pdb=" N3 DG Y 20 " 0.007 2.00e-02 2.50e+03 pdb=" C4 DG Y 20 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 712 " -0.026 2.00e-02 2.50e+03 2.75e-02 1.90e+01 pdb=" CG TRP A 712 " 0.071 2.00e-02 2.50e+03 pdb=" CD1 TRP A 712 " -0.042 2.00e-02 2.50e+03 pdb=" CD2 TRP A 712 " 0.003 2.00e-02 2.50e+03 pdb=" NE1 TRP A 712 " 0.006 2.00e-02 2.50e+03 pdb=" CE2 TRP A 712 " 0.002 2.00e-02 2.50e+03 pdb=" CE3 TRP A 712 " -0.006 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 712 " -0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 712 " -0.006 2.00e-02 2.50e+03 pdb=" CH2 TRP A 712 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DC Y 19 " -0.040 2.00e-02 2.50e+03 2.89e-02 1.87e+01 pdb=" N1 DC Y 19 " 0.069 2.00e-02 2.50e+03 pdb=" C2 DC Y 19 " -0.030 2.00e-02 2.50e+03 pdb=" O2 DC Y 19 " 0.012 2.00e-02 2.50e+03 pdb=" N3 DC Y 19 " 0.004 2.00e-02 2.50e+03 pdb=" C4 DC Y 19 " -0.004 2.00e-02 2.50e+03 pdb=" N4 DC Y 19 " -0.006 2.00e-02 2.50e+03 pdb=" C5 DC Y 19 " -0.007 2.00e-02 2.50e+03 pdb=" C6 DC Y 19 " 0.003 2.00e-02 2.50e+03 ... (remaining 6770 not shown) Histogram of nonbonded interaction distances: 1.93 - 2.52: 152 2.52 - 3.12: 30422 3.12 - 3.71: 67374 3.71 - 4.31: 96172 4.31 - 4.90: 155397 Nonbonded interactions: 349517 Sorted by model distance: nonbonded pdb=" O2G AGS C 401 " pdb="MG MG C 402 " model vdw 1.931 2.170 nonbonded pdb=" O1B ADP J 501 " pdb="MG MG J 502 " model vdw 1.985 2.170 nonbonded pdb=" O2B ADP F 501 " pdb="MG MG F 502 " model vdw 2.009 2.170 nonbonded pdb=" O2B ADP H 501 " pdb="MG MG H 502 " model vdw 2.060 2.170 nonbonded pdb=" OG1 THR J 84 " pdb="MG MG J 502 " model vdw 2.062 2.170 ... (remaining 349512 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 'E' selection = (chain 'G' and (resid 13 through 142 or resid 154 through 501)) selection = (chain 'I' and (resid 13 through 142 or resid 154 through 501)) } ncs_group { reference = (chain 'F' and (resid 16 through 149 or resid 157 through 209 or resid 224 throu \ gh 502)) selection = (chain 'H' and (resid 16 through 149 or resid 157 through 209 or resid 224 throu \ gh 502)) selection = (chain 'J' and (resid 16 through 453 or resid 501 through 502)) } ncs_group { reference = (chain 'R' and (resid 36 through 37 or resid 40 through 59 or resid 61 through 6 \ 8 or resid 70 through 123 or resid 125)) selection = (chain 'T' and (resid 36 through 37 or resid 40 through 59 or resid 61 through 6 \ 8 or resid 70 through 123 or resid 125)) } ncs_group { reference = chain 'U' selection = (chain 'W' and resid 45 through 134) } ncs_group { reference = chain 'V' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.540 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 0.680 Check model and map are aligned: 0.120 Set scattering table: 0.100 Process input model: 50.230 Find NCS groups from input model: 0.810 Set up NCS constraints: 0.150 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.980 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 59.660 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7405 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.094 42955 Z= 0.302 Angle : 0.614 10.534 58950 Z= 0.422 Chirality : 0.046 0.269 6717 Planarity : 0.007 0.106 6773 Dihedral : 18.404 174.881 16956 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 4.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Rotamer: Outliers : 0.00 % Allowed : 0.05 % Favored : 99.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.53 (0.12), residues: 4640 helix: 1.61 (0.11), residues: 2279 sheet: 0.80 (0.19), residues: 704 loop : 0.43 (0.15), residues: 1657 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.002 ARG X 35 TYR 0.020 0.002 TYR Q 60 PHE 0.024 0.001 PHE A 916 TRP 0.071 0.002 TRP A 712 HIS 0.005 0.001 HIS G 316 Details of bonding type rmsd/Z covalent geometry : bond 0.00381 / 0.30 (42947) covalent geometry : angle 0.61341 / 0.42 (58941) hydrogen bonds : bond 0.14113 / 9.41 ( 2042) hydrogen bonds : angle 4.83888 / 3.45 ( 5640) metal coordination : bond 0.01026 / 0.38 ( 8) metal coordination : angle 1.61364 / 0.91 ( 9) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1764 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1764 time to evaluate : 1.539 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 627 ASP cc_start: 0.7135 (t70) cc_final: 0.6525 (t0) REVERT: A 636 LYS cc_start: 0.8390 (mttt) cc_final: 0.8017 (mttp) REVERT: A 649 LYS cc_start: 0.7592 (mtmm) cc_final: 0.7168 (mttp) REVERT: A 653 THR cc_start: 0.8605 (m) cc_final: 0.8262 (p) REVERT: A 664 LYS cc_start: 0.8420 (mmtt) cc_final: 0.7729 (tptp) REVERT: A 683 GLU cc_start: 0.8684 (tt0) cc_final: 0.8285 (tm-30) REVERT: A 689 TRP cc_start: 0.7439 (m100) cc_final: 0.6843 (m100) REVERT: A 694 LYS cc_start: 0.8200 (mttt) cc_final: 0.7991 (mtmt) REVERT: A 698 TYR cc_start: 0.7043 (t80) cc_final: 0.6693 (t80) REVERT: A 704 GLU cc_start: 0.6924 (mt-10) cc_final: 0.6694 (mt-10) REVERT: A 747 GLU cc_start: 0.6641 (mm-30) cc_final: 0.6435 (mm-30) REVERT: A 752 LYS cc_start: 0.8010 (pttp) cc_final: 0.7606 (ptpp) REVERT: A 753 ASN cc_start: 0.7776 (t0) cc_final: 0.7193 (t0) REVERT: A 758 ARG cc_start: 0.6893 (ttm170) cc_final: 0.6560 (ttm110) REVERT: A 776 THR cc_start: 0.8141 (p) cc_final: 0.7869 (p) REVERT: A 780 ASN cc_start: 0.7689 (m-40) cc_final: 0.7475 (m-40) REVERT: A 785 LEU cc_start: 0.8551 (tp) cc_final: 0.8165 (tp) REVERT: A 786 TRP cc_start: 0.8645 (t60) cc_final: 0.8411 (t60) REVERT: A 787 SER cc_start: 0.7937 (m) cc_final: 0.7729 (p) REVERT: A 789 MET cc_start: 0.7292 (mmp) cc_final: 0.7048 (mmp) REVERT: A 804 LYS cc_start: 0.8305 (tttt) cc_final: 0.7708 (tttm) REVERT: A 805 GLU cc_start: 0.8573 (tp30) cc_final: 0.8341 (tp30) REVERT: A 825 LEU cc_start: 0.8518 (tp) cc_final: 0.8161 (tp) REVERT: A 828 ARG cc_start: 0.8256 (mtp85) cc_final: 0.7629 (ttm-80) REVERT: A 845 VAL cc_start: 0.8436 (t) cc_final: 0.8054 (p) REVERT: A 850 PRO cc_start: 0.8482 (Cg_endo) cc_final: 0.7728 (Cg_exo) REVERT: A 851 LYS cc_start: 0.8341 (mmtp) cc_final: 0.7995 (mmtp) REVERT: A 860 ARG cc_start: 0.7454 (ptp-110) cc_final: 0.7039 (ptp-170) REVERT: A 863 LYS cc_start: 0.7987 (tptp) cc_final: 0.7068 (tptp) REVERT: A 867 CYS cc_start: 0.7576 (m) cc_final: 0.6563 (m) REVERT: A 869 TYR cc_start: 0.8188 (t80) cc_final: 0.7985 (t80) REVERT: A 899 LYS cc_start: 0.7788 (mtmt) cc_final: 0.7521 (mtmt) REVERT: A 939 GLN cc_start: 0.7834 (mm-40) cc_final: 0.7563 (mm-40) REVERT: A 945 ARG cc_start: 0.6870 (ptp90) cc_final: 0.6225 (ptp90) REVERT: A 971 ARG cc_start: 0.7673 (mtt90) cc_final: 0.7392 (mtt90) REVERT: A 975 LEU cc_start: 0.8361 (mt) cc_final: 0.8147 (mt) REVERT: A 1893 ARG cc_start: 0.7496 (mtt180) cc_final: 0.7160 (mtt180) REVERT: A 1895 ARG cc_start: 0.7482 (ttp-170) cc_final: 0.7245 (ttp-170) REVERT: A 1901 LEU cc_start: 0.7624 (mt) cc_final: 0.7422 (mm) REVERT: A 1920 THR cc_start: 0.7771 (m) cc_final: 0.7274 (m) REVERT: A 1921 GLU cc_start: 0.7292 (mp0) cc_final: 0.7086 (mp0) REVERT: A 1924 ASP cc_start: 0.7217 (m-30) cc_final: 0.6976 (m-30) REVERT: A 1936 ILE cc_start: 0.8612 (mm) cc_final: 0.8066 (mt) REVERT: A 1944 SER cc_start: 0.8032 (p) cc_final: 0.7499 (t) REVERT: A 1949 TRP cc_start: 0.7813 (m100) cc_final: 0.7606 (m100) REVERT: A 1953 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7115 (mm-30) REVERT: A 1957 ARG cc_start: 0.7925 (mtp180) cc_final: 0.7342 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7600 (tp40) cc_final: 0.7213 (tp40) REVERT: A 1967 ASP cc_start: 0.7430 (m-30) cc_final: 0.7154 (m-30) REVERT: A 2008 GLU cc_start: 0.7177 (mt-10) cc_final: 0.6860 (mt-10) REVERT: A 2013 GLU cc_start: 0.7128 (tp30) cc_final: 0.6763 (tt0) REVERT: A 2017 ARG cc_start: 0.7729 (mtt-85) cc_final: 0.7148 (mtp85) REVERT: A 2023 ARG cc_start: 0.7383 (mmm160) cc_final: 0.6612 (mmm160) REVERT: A 2026 CYS cc_start: 0.7887 (m) cc_final: 0.7406 (p) REVERT: A 2050 VAL cc_start: 0.8689 (t) cc_final: 0.7974 (m) REVERT: A 2051 LEU cc_start: 0.8310 (tp) cc_final: 0.7844 (tp) REVERT: A 2052 LEU cc_start: 0.8533 (mt) cc_final: 0.8223 (mt) REVERT: A 2053 ARG cc_start: 0.8190 (ttm110) cc_final: 0.7838 (mmm-85) REVERT: A 2054 GLN cc_start: 0.8064 (mt0) cc_final: 0.7647 (mm-40) REVERT: A 2055 LEU cc_start: 0.8210 (mt) cc_final: 0.7915 (mt) REVERT: A 2062 VAL cc_start: 0.7755 (t) cc_final: 0.7130 (m) REVERT: A 2063 LEU cc_start: 0.8152 (mt) cc_final: 0.7816 (mt) REVERT: A 2065 PHE cc_start: 0.8080 (m-80) cc_final: 0.7794 (m-80) REVERT: A 2071 MET cc_start: 0.6685 (tpp) cc_final: 0.5835 (tpp) REVERT: A 2079 LEU cc_start: 0.8080 (mt) cc_final: 0.7762 (mt) REVERT: A 2111 ILE cc_start: 0.7956 (mm) cc_final: 0.7600 (mm) REVERT: A 2113 CYS cc_start: 0.7695 (m) cc_final: 0.7016 (t) REVERT: A 2131 ASP cc_start: 0.7537 (p0) cc_final: 0.7047 (m-30) REVERT: A 2133 VAL cc_start: 0.7947 (t) cc_final: 0.7722 (m) REVERT: A 2134 VAL cc_start: 0.8279 (t) cc_final: 0.7861 (p) REVERT: A 2136 TYR cc_start: 0.7929 (t80) cc_final: 0.6839 (t80) REVERT: A 2159 ARG cc_start: 0.6835 (mtp85) cc_final: 0.6154 (mtp85) REVERT: A 2160 ASP cc_start: 0.7661 (m-30) cc_final: 0.7006 (p0) REVERT: A 2163 ILE cc_start: 0.7498 (mm) cc_final: 0.7184 (mm) REVERT: A 2165 ARG cc_start: 0.7702 (ttm-80) cc_final: 0.7347 (mtp85) REVERT: A 2168 SER cc_start: 0.7663 (m) cc_final: 0.6637 (p) REVERT: A 2178 LYS cc_start: 0.8124 (ttmt) cc_final: 0.7919 (ttmt) REVERT: A 2184 ARG cc_start: 0.8208 (mtp85) cc_final: 0.7829 (mtp85) REVERT: A 2186 LEU cc_start: 0.7448 (tp) cc_final: 0.7180 (tp) REVERT: B 179 THR cc_start: 0.7983 (p) cc_final: 0.7618 (p) REVERT: C 7 ASP cc_start: 0.6859 (t0) cc_final: 0.6430 (t0) REVERT: C 40 PHE cc_start: 0.7576 (m-80) cc_final: 0.6919 (m-80) REVERT: C 48 ILE cc_start: 0.7905 (tp) cc_final: 0.7617 (tt) REVERT: C 55 PHE cc_start: 0.7162 (t80) cc_final: 0.6811 (t80) REVERT: C 68 TRP cc_start: 0.7644 (m100) cc_final: 0.6971 (m100) REVERT: C 72 ARG cc_start: 0.8181 (tpp80) cc_final: 0.7544 (tpp80) REVERT: C 76 ASP cc_start: 0.8092 (m-30) cc_final: 0.7762 (m-30) REVERT: C 87 ASP cc_start: 0.7553 (t0) cc_final: 0.7196 (t0) REVERT: C 88 PHE cc_start: 0.7557 (m-80) cc_final: 0.6851 (m-80) REVERT: C 106 GLN cc_start: 0.7851 (mt0) cc_final: 0.6924 (mt0) REVERT: C 108 SER cc_start: 0.7720 (m) cc_final: 0.6480 (p) REVERT: C 109 MET cc_start: 0.7987 (mmm) cc_final: 0.6768 (mmm) REVERT: C 173 ILE cc_start: 0.8388 (mt) cc_final: 0.8147 (mm) REVERT: C 219 ASP cc_start: 0.7607 (m-30) cc_final: 0.7288 (m-30) REVERT: C 220 MET cc_start: 0.7692 (mmt) cc_final: 0.7394 (mmm) REVERT: C 221 ASP cc_start: 0.8016 (m-30) cc_final: 0.7797 (m-30) REVERT: C 238 LEU cc_start: 0.8090 (mt) cc_final: 0.7870 (mt) REVERT: C 255 MET cc_start: 0.7002 (ttm) cc_final: 0.6181 (ttt) REVERT: C 270 LEU cc_start: 0.8217 (mt) cc_final: 0.7638 (mt) REVERT: C 279 GLU cc_start: 0.6743 (tp30) cc_final: 0.6197 (tp30) REVERT: C 302 ILE cc_start: 0.8144 (mt) cc_final: 0.7797 (mm) REVERT: C 315 LYS cc_start: 0.8385 (mtpp) cc_final: 0.8180 (mtpp) REVERT: C 372 PHE cc_start: 0.7967 (t80) cc_final: 0.7390 (t80) REVERT: C 373 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7782 (mt-10) REVERT: C 375 MET cc_start: 0.5724 (mtt) cc_final: 0.5410 (mtt) REVERT: C 382 TYR cc_start: 0.7943 (t80) cc_final: 0.7738 (t80) REVERT: C 393 LYS cc_start: 0.7611 (mttt) cc_final: 0.7337 (mtpp) REVERT: E 22 LYS cc_start: 0.8040 (mmtp) cc_final: 0.7713 (mmmm) REVERT: E 31 LEU cc_start: 0.7661 (mt) cc_final: 0.7419 (mm) REVERT: E 37 SER cc_start: 0.7968 (m) cc_final: 0.7392 (p) REVERT: E 47 GLU cc_start: 0.7286 (mt-10) cc_final: 0.6921 (mt-10) REVERT: E 57 LYS cc_start: 0.8082 (mttt) cc_final: 0.7809 (mtpp) REVERT: E 60 LYS cc_start: 0.7904 (mtpp) cc_final: 0.7524 (ttpp) REVERT: E 61 MET cc_start: 0.7588 (mmm) cc_final: 0.7347 (mpp) REVERT: E 66 VAL cc_start: 0.7924 (t) cc_final: 0.7678 (p) REVERT: E 94 CYS cc_start: 0.7236 (t) cc_final: 0.6950 (t) REVERT: E 105 GLU cc_start: 0.7119 (mt-10) cc_final: 0.6917 (mt-10) REVERT: E 108 LYS cc_start: 0.7423 (mtmt) cc_final: 0.7181 (ptpp) REVERT: E 110 GLU cc_start: 0.7492 (tp30) cc_final: 0.7291 (tp30) REVERT: E 113 MET cc_start: 0.7089 (tpt) cc_final: 0.6790 (mmm) REVERT: E 115 ASN cc_start: 0.7952 (m-40) cc_final: 0.7732 (m-40) REVERT: E 122 LEU cc_start: 0.8543 (tp) cc_final: 0.8108 (tp) REVERT: E 125 LYS cc_start: 0.8175 (mttt) cc_final: 0.7750 (mttt) REVERT: E 129 GLU cc_start: 0.7369 (mt-10) cc_final: 0.7070 (mt-10) REVERT: E 159 ILE cc_start: 0.8164 (tt) cc_final: 0.7921 (tp) REVERT: E 161 LEU cc_start: 0.7932 (mt) cc_final: 0.7591 (mt) REVERT: E 168 LYS cc_start: 0.8034 (ttmt) cc_final: 0.7829 (ttmt) REVERT: E 176 ILE cc_start: 0.8030 (mt) cc_final: 0.7662 (mt) REVERT: E 182 LYS cc_start: 0.8279 (mtmt) cc_final: 0.7989 (mtmt) REVERT: E 184 ARG cc_start: 0.7086 (mtm-85) cc_final: 0.6876 (mtm-85) REVERT: E 196 ASN cc_start: 0.8171 (m110) cc_final: 0.7739 (t0) REVERT: E 197 SER cc_start: 0.7908 (p) cc_final: 0.7636 (p) REVERT: E 201 LYS cc_start: 0.7862 (tptm) cc_final: 0.7452 (tptm) REVERT: E 205 ARG cc_start: 0.7835 (tpt-90) cc_final: 0.7415 (mtp85) REVERT: E 209 TYR cc_start: 0.8037 (m-80) cc_final: 0.7665 (m-80) REVERT: E 212 GLU cc_start: 0.7141 (mm-30) cc_final: 0.6854 (mm-30) REVERT: E 216 GLU cc_start: 0.5333 (tt0) cc_final: 0.5080 (tt0) REVERT: E 220 TYR cc_start: 0.8189 (m-80) cc_final: 0.7466 (m-80) REVERT: E 221 VAL cc_start: 0.8526 (t) cc_final: 0.8127 (p) REVERT: E 229 HIS cc_start: 0.8011 (t70) cc_final: 0.7421 (t70) REVERT: E 267 LYS cc_start: 0.7886 (mttp) cc_final: 0.7403 (mttp) REVERT: E 269 THR cc_start: 0.8359 (p) cc_final: 0.7534 (p) REVERT: E 281 LYS cc_start: 0.7846 (mttt) cc_final: 0.7418 (mmtp) REVERT: E 286 TYR cc_start: 0.7672 (m-10) cc_final: 0.7228 (m-10) REVERT: E 308 ASP cc_start: 0.7101 (p0) cc_final: 0.6728 (p0) REVERT: E 323 ILE cc_start: 0.8525 (mt) cc_final: 0.8309 (mm) REVERT: E 333 ARG cc_start: 0.7644 (mmt-90) cc_final: 0.7424 (mmt180) REVERT: E 339 ARG cc_start: 0.8035 (mtp85) cc_final: 0.7526 (mtp85) REVERT: E 346 SER cc_start: 0.8295 (m) cc_final: 0.7922 (t) REVERT: E 350 ILE cc_start: 0.8022 (mt) cc_final: 0.7698 (mp) REVERT: E 370 GLU cc_start: 0.7650 (mt-10) cc_final: 0.7369 (mt-10) REVERT: E 372 LYS cc_start: 0.8457 (mtpt) cc_final: 0.8099 (ttmm) REVERT: E 373 GLN cc_start: 0.8110 (mt0) cc_final: 0.7898 (mt0) REVERT: E 376 LYS cc_start: 0.8401 (tptt) cc_final: 0.8196 (tptm) REVERT: E 389 GLU cc_start: 0.7742 (tt0) cc_final: 0.6893 (tt0) REVERT: E 392 ASN cc_start: 0.7871 (m-40) cc_final: 0.7498 (t0) REVERT: E 414 ASN cc_start: 0.7558 (t0) cc_final: 0.7026 (t0) REVERT: E 422 LYS cc_start: 0.7444 (mmtp) cc_final: 0.7196 (mmtp) REVERT: E 426 GLU cc_start: 0.7444 (mm-30) cc_final: 0.7220 (mm-30) REVERT: E 427 LYS cc_start: 0.8171 (ttpp) cc_final: 0.7218 (ttmm) REVERT: E 431 GLU cc_start: 0.7150 (mt-10) cc_final: 0.6655 (mt-10) REVERT: E 432 GLU cc_start: 0.7094 (tt0) cc_final: 0.6859 (tt0) REVERT: E 445 LYS cc_start: 0.7376 (mmtp) cc_final: 0.7123 (mmtp) REVERT: F 22 ILE cc_start: 0.8118 (mt) cc_final: 0.7801 (mm) REVERT: F 38 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7460 (mm-30) REVERT: F 46 MET cc_start: 0.7568 (mmm) cc_final: 0.7073 (mmm) REVERT: F 61 GLU cc_start: 0.7848 (mm-30) cc_final: 0.7301 (mm-30) REVERT: F 106 SER cc_start: 0.8440 (m) cc_final: 0.7707 (p) REVERT: F 107 GLU cc_start: 0.6987 (mt-10) cc_final: 0.6718 (mt-10) REVERT: F 116 THR cc_start: 0.7513 (p) cc_final: 0.6901 (t) REVERT: F 126 SER cc_start: 0.8272 (m) cc_final: 0.7911 (p) REVERT: F 130 ARG cc_start: 0.7699 (ttm170) cc_final: 0.6840 (ttp80) REVERT: F 160 LYS cc_start: 0.7749 (ttpt) cc_final: 0.7308 (mmmt) REVERT: F 178 MET cc_start: 0.7899 (tpp) cc_final: 0.7663 (tpp) REVERT: F 186 LYS cc_start: 0.8080 (mtpp) cc_final: 0.7571 (mtpp) REVERT: F 201 LYS cc_start: 0.8244 (tttp) cc_final: 0.8033 (tttp) REVERT: F 211 ARG cc_start: 0.7247 (mtm180) cc_final: 0.6729 (mtm180) REVERT: F 236 LYS cc_start: 0.7493 (mmtp) cc_final: 0.7263 (mmtp) REVERT: F 241 THR cc_start: 0.8269 (m) cc_final: 0.8060 (p) REVERT: F 269 LYS cc_start: 0.7637 (mmtp) cc_final: 0.7220 (mmtp) REVERT: F 284 ARG cc_start: 0.7235 (ttp80) cc_final: 0.6783 (ttp80) REVERT: F 307 GLU cc_start: 0.6986 (mt-10) cc_final: 0.6608 (mt-10) REVERT: F 308 SER cc_start: 0.7877 (m) cc_final: 0.7455 (t) REVERT: F 311 PHE cc_start: 0.7721 (t80) cc_final: 0.7463 (t80) REVERT: F 333 THR cc_start: 0.7706 (m) cc_final: 0.7204 (p) REVERT: F 366 ASP cc_start: 0.6920 (m-30) cc_final: 0.6648 (m-30) REVERT: F 368 LYS cc_start: 0.8644 (ttmt) cc_final: 0.8409 (ttmm) REVERT: F 369 GLN cc_start: 0.7866 (tp40) cc_final: 0.7661 (tp40) REVERT: F 379 ASP cc_start: 0.7197 (t0) cc_final: 0.6989 (t0) REVERT: F 384 GLU cc_start: 0.7468 (mm-30) cc_final: 0.7127 (mm-30) REVERT: F 389 VAL cc_start: 0.8246 (t) cc_final: 0.7971 (p) REVERT: F 391 THR cc_start: 0.7914 (m) cc_final: 0.7567 (p) REVERT: F 395 LEU cc_start: 0.8117 (mt) cc_final: 0.7854 (mt) REVERT: F 403 ILE cc_start: 0.8235 (mt) cc_final: 0.8029 (mm) REVERT: F 426 ILE cc_start: 0.7968 (mt) cc_final: 0.7761 (mm) REVERT: F 427 LYS cc_start: 0.8070 (mmtt) cc_final: 0.7775 (mmtt) REVERT: F 430 TYR cc_start: 0.7544 (t80) cc_final: 0.7340 (t80) REVERT: F 431 SER cc_start: 0.8335 (m) cc_final: 0.8132 (p) REVERT: F 435 ASP cc_start: 0.7780 (p0) cc_final: 0.7231 (p0) REVERT: F 437 SER cc_start: 0.7610 (m) cc_final: 0.7077 (p) REVERT: F 444 LYS cc_start: 0.8288 (mmtp) cc_final: 0.8074 (mmtp) REVERT: F 448 ASP cc_start: 0.6526 (m-30) cc_final: 0.6238 (m-30) REVERT: F 453 ASN cc_start: 0.6842 (m-40) cc_final: 0.6094 (m-40) REVERT: G 22 LYS cc_start: 0.8066 (mmtm) cc_final: 0.7732 (mmtm) REVERT: G 43 GLU cc_start: 0.6616 (mp0) cc_final: 0.6278 (mp0) REVERT: G 44 ASN cc_start: 0.7831 (t0) cc_final: 0.7615 (t0) REVERT: G 89 SER cc_start: 0.7970 (m) cc_final: 0.7372 (p) REVERT: G 90 LYS cc_start: 0.8194 (tttt) cc_final: 0.7931 (tttt) REVERT: G 93 PHE cc_start: 0.8035 (t80) cc_final: 0.7721 (t80) REVERT: G 105 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6865 (mt-10) REVERT: G 114 GLU cc_start: 0.7391 (mt-10) cc_final: 0.7179 (mt-10) REVERT: G 126 GLU cc_start: 0.6510 (mt-10) cc_final: 0.6253 (mt-10) REVERT: G 128 LYS cc_start: 0.8366 (tttt) cc_final: 0.8012 (tttt) REVERT: G 129 GLU cc_start: 0.6800 (tt0) cc_final: 0.6455 (tt0) REVERT: G 137 GLU cc_start: 0.7070 (tt0) cc_final: 0.6731 (tt0) REVERT: G 139 THR cc_start: 0.8246 (m) cc_final: 0.8033 (t) REVERT: G 147 MET cc_start: 0.4251 (mtp) cc_final: 0.3842 (mmp) REVERT: G 158 ILE cc_start: 0.8331 (mt) cc_final: 0.7653 (mm) REVERT: G 161 LEU cc_start: 0.7820 (mt) cc_final: 0.7615 (mm) REVERT: G 168 LYS cc_start: 0.8127 (tttm) cc_final: 0.7656 (tttm) REVERT: G 169 GLN cc_start: 0.7746 (mt0) cc_final: 0.7504 (mt0) REVERT: G 171 LYS cc_start: 0.8020 (mtpt) cc_final: 0.7428 (mtpt) REVERT: G 176 ILE cc_start: 0.7578 (mt) cc_final: 0.6967 (tp) REVERT: G 178 GLU cc_start: 0.7613 (tt0) cc_final: 0.7316 (tt0) REVERT: G 179 SER cc_start: 0.8588 (t) cc_final: 0.8310 (p) REVERT: G 186 GLU cc_start: 0.6951 (mt-10) cc_final: 0.6557 (mt-10) REVERT: G 189 ASP cc_start: 0.7721 (m-30) cc_final: 0.7254 (m-30) REVERT: G 190 VAL cc_start: 0.7934 (t) cc_final: 0.7645 (p) REVERT: G 193 ILE cc_start: 0.8288 (mt) cc_final: 0.7882 (mm) REVERT: G 203 GLN cc_start: 0.7886 (pt0) cc_final: 0.7226 (tt0) REVERT: G 212 GLU cc_start: 0.6968 (mm-30) cc_final: 0.6464 (mm-30) REVERT: G 215 LEU cc_start: 0.8260 (tp) cc_final: 0.7881 (tp) REVERT: G 219 GLU cc_start: 0.6335 (tp30) cc_final: 0.6123 (tp30) REVERT: G 225 LYS cc_start: 0.8019 (mmpt) cc_final: 0.7456 (mmpt) REVERT: G 229 HIS cc_start: 0.8256 (t-90) cc_final: 0.7698 (t-170) REVERT: G 231 LYS cc_start: 0.8128 (ptmt) cc_final: 0.7844 (ptmm) REVERT: G 232 LYS cc_start: 0.8206 (mttt) cc_final: 0.7843 (mtmm) REVERT: G 235 ILE cc_start: 0.8452 (mp) cc_final: 0.8036 (mm) REVERT: G 244 ASP cc_start: 0.7428 (m-30) cc_final: 0.6650 (m-30) REVERT: G 254 GLN cc_start: 0.8148 (mm-40) cc_final: 0.7632 (mm110) REVERT: G 255 ASP cc_start: 0.7947 (p0) cc_final: 0.7686 (p0) REVERT: G 259 MET cc_start: 0.7168 (mmt) cc_final: 0.6813 (mmp) REVERT: G 274 LYS cc_start: 0.7915 (tttp) cc_final: 0.7299 (tttm) REVERT: G 278 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6791 (mt-10) REVERT: G 289 GLN cc_start: 0.7838 (mt0) cc_final: 0.7609 (mt0) REVERT: G 308 ASP cc_start: 0.7618 (p0) cc_final: 0.7299 (p0) REVERT: G 309 ILE cc_start: 0.8083 (tp) cc_final: 0.7795 (tt) REVERT: G 311 CYS cc_start: 0.8354 (m) cc_final: 0.7865 (m) REVERT: G 332 ASN cc_start: 0.8498 (p0) cc_final: 0.8211 (p0) REVERT: G 346 SER cc_start: 0.8122 (m) cc_final: 0.7605 (p) REVERT: G 357 ARG cc_start: 0.7944 (mtt90) cc_final: 0.7627 (mtt90) REVERT: G 376 LYS cc_start: 0.8215 (tptp) cc_final: 0.7646 (tptp) REVERT: G 380 GLN cc_start: 0.8019 (mt0) cc_final: 0.7701 (mt0) REVERT: G 393 HIS cc_start: 0.7927 (t70) cc_final: 0.7677 (t-170) REVERT: G 396 GLU cc_start: 0.7428 (mt-10) cc_final: 0.7203 (mt-10) REVERT: G 415 LEU cc_start: 0.7878 (mt) cc_final: 0.7659 (mm) REVERT: G 418 LYS cc_start: 0.8231 (mtpt) cc_final: 0.7957 (mtpt) REVERT: G 419 ILE cc_start: 0.8497 (mt) cc_final: 0.8282 (mt) REVERT: G 426 GLU cc_start: 0.7514 (mp0) cc_final: 0.7196 (mp0) REVERT: G 427 LYS cc_start: 0.8659 (tttp) cc_final: 0.7994 (tttp) REVERT: G 439 ASP cc_start: 0.7803 (p0) cc_final: 0.7539 (p0) REVERT: G 455 MET cc_start: 0.6393 (mmm) cc_final: 0.6041 (mmm) REVERT: H 38 GLU cc_start: 0.7854 (mm-30) cc_final: 0.7648 (mm-30) REVERT: H 86 ILE cc_start: 0.7986 (mt) cc_final: 0.7728 (mm) REVERT: H 90 MET cc_start: 0.7573 (mtm) cc_final: 0.7367 (mtm) REVERT: H 117 GLU cc_start: 0.7071 (tp30) cc_final: 0.6656 (tp30) REVERT: H 131 ILE cc_start: 0.8087 (pt) cc_final: 0.7877 (pt) REVERT: H 132 LYS cc_start: 0.8055 (ttmm) cc_final: 0.7816 (ttmm) REVERT: H 146 GLN cc_start: 0.7335 (pt0) cc_final: 0.7082 (pt0) REVERT: H 171 ILE cc_start: 0.8583 (tt) cc_final: 0.8362 (tp) REVERT: H 178 MET cc_start: 0.7699 (tpp) cc_final: 0.7396 (tpp) REVERT: H 180 GLU cc_start: 0.7162 (tm-30) cc_final: 0.6613 (tm-30) REVERT: H 182 LEU cc_start: 0.8388 (mt) cc_final: 0.8075 (mt) REVERT: H 187 VAL cc_start: 0.8393 (t) cc_final: 0.8050 (p) REVERT: H 191 ASP cc_start: 0.7514 (m-30) cc_final: 0.7245 (m-30) REVERT: H 207 ARG cc_start: 0.7655 (ptp-170) cc_final: 0.7157 (ttm110) REVERT: H 209 PHE cc_start: 0.8622 (t80) cc_final: 0.8261 (t80) REVERT: H 218 MET cc_start: 0.7708 (mtp) cc_final: 0.7353 (mtp) REVERT: H 224 PHE cc_start: 0.8289 (m-80) cc_final: 0.7892 (m-80) REVERT: H 231 GLU cc_start: 0.7264 (tt0) cc_final: 0.7033 (tt0) REVERT: H 232 LEU cc_start: 0.7992 (mt) cc_final: 0.7729 (mt) REVERT: H 241 THR cc_start: 0.8252 (m) cc_final: 0.8038 (t) REVERT: H 248 ASP cc_start: 0.6800 (m-30) cc_final: 0.6339 (m-30) REVERT: H 267 GLU cc_start: 0.6815 (mt-10) cc_final: 0.5573 (mt-10) REVERT: H 269 LYS cc_start: 0.7993 (mtmt) cc_final: 0.7418 (mtmt) REVERT: H 285 GLU cc_start: 0.7042 (mt-10) cc_final: 0.6796 (mt-10) REVERT: H 286 GLU cc_start: 0.6815 (mt-10) cc_final: 0.6558 (mt-10) REVERT: H 288 LYS cc_start: 0.8211 (mtmt) cc_final: 0.8011 (mtmt) REVERT: H 299 ASP cc_start: 0.7788 (t0) cc_final: 0.7583 (t0) REVERT: H 303 MET cc_start: 0.6909 (mmp) cc_final: 0.6673 (mmm) REVERT: H 307 GLU cc_start: 0.7136 (mm-30) cc_final: 0.6931 (mm-30) REVERT: H 317 GLU cc_start: 0.7250 (mt-10) cc_final: 0.6767 (mt-10) REVERT: H 324 LEU cc_start: 0.7691 (tp) cc_final: 0.7490 (tp) REVERT: H 325 ILE cc_start: 0.7868 (mt) cc_final: 0.7655 (mm) REVERT: H 329 ASN cc_start: 0.8120 (p0) cc_final: 0.7805 (p0) REVERT: H 369 GLN cc_start: 0.7854 (tp-100) cc_final: 0.7632 (tt0) REVERT: H 376 GLU cc_start: 0.6686 (tp30) cc_final: 0.6180 (tp30) REVERT: H 417 LYS cc_start: 0.8098 (mtmt) cc_final: 0.7883 (mtmt) REVERT: H 440 THR cc_start: 0.8562 (m) cc_final: 0.8099 (p) REVERT: H 444 LYS cc_start: 0.8193 (mttp) cc_final: 0.7661 (mttp) REVERT: H 447 GLN cc_start: 0.7279 (tt0) cc_final: 0.6965 (tp40) REVERT: I 37 SER cc_start: 0.8446 (m) cc_final: 0.7601 (p) REVERT: I 44 ASN cc_start: 0.8347 (t0) cc_final: 0.7723 (t0) REVERT: I 46 ARG cc_start: 0.8275 (mtp180) cc_final: 0.7978 (mtp-110) REVERT: I 54 GLU cc_start: 0.7287 (mm-30) cc_final: 0.6894 (mm-30) REVERT: I 61 MET cc_start: 0.7996 (mmm) cc_final: 0.7384 (mmm) REVERT: I 86 GLU cc_start: 0.7288 (mm-30) cc_final: 0.7006 (mm-30) REVERT: I 124 ILE cc_start: 0.8225 (mt) cc_final: 0.7981 (mm) REVERT: I 126 GLU cc_start: 0.6507 (tt0) cc_final: 0.6256 (tt0) REVERT: I 132 GLU cc_start: 0.6876 (tt0) cc_final: 0.6282 (tt0) REVERT: I 137 GLU cc_start: 0.7173 (tt0) cc_final: 0.6416 (tp30) REVERT: I 138 LEU cc_start: 0.8212 (tp) cc_final: 0.7429 (tp) REVERT: I 139 THR cc_start: 0.8357 (m) cc_final: 0.7972 (t) REVERT: I 154 ILE cc_start: 0.8316 (mt) cc_final: 0.8095 (tt) REVERT: I 158 ILE cc_start: 0.8681 (mm) cc_final: 0.8087 (mp) REVERT: I 161 LEU cc_start: 0.8281 (mt) cc_final: 0.7975 (mp) REVERT: I 162 LYS cc_start: 0.8123 (ttmt) cc_final: 0.7509 (ttmm) REVERT: I 163 THR cc_start: 0.8148 (p) cc_final: 0.7929 (t) REVERT: I 165 LYS cc_start: 0.7707 (mttm) cc_final: 0.7446 (ttmm) REVERT: I 168 LYS cc_start: 0.8204 (tttp) cc_final: 0.7966 (ttmm) REVERT: I 177 PHE cc_start: 0.8185 (t80) cc_final: 0.7911 (t80) REVERT: I 189 ASP cc_start: 0.7964 (m-30) cc_final: 0.7676 (m-30) REVERT: I 201 LYS cc_start: 0.7398 (ttmt) cc_final: 0.6944 (ttmm) REVERT: I 209 TYR cc_start: 0.7807 (m-80) cc_final: 0.7314 (m-80) REVERT: I 216 GLU cc_start: 0.7221 (tt0) cc_final: 0.7021 (tt0) REVERT: I 221 VAL cc_start: 0.8224 (t) cc_final: 0.7981 (m) REVERT: I 225 LYS cc_start: 0.7598 (mtpt) cc_final: 0.6966 (tppp) REVERT: I 244 ASP cc_start: 0.6933 (m-30) cc_final: 0.6570 (m-30) REVERT: I 247 ASN cc_start: 0.7931 (m-40) cc_final: 0.7659 (m110) REVERT: I 258 SER cc_start: 0.9022 (m) cc_final: 0.8650 (p) REVERT: I 273 ASP cc_start: 0.7111 (m-30) cc_final: 0.6890 (m-30) REVERT: I 287 ILE cc_start: 0.8115 (mt) cc_final: 0.7876 (tt) REVERT: I 303 GLU cc_start: 0.7196 (mm-30) cc_final: 0.6522 (mm-30) REVERT: I 335 ASN cc_start: 0.8161 (t0) cc_final: 0.7861 (t0) REVERT: I 353 ASP cc_start: 0.6799 (m-30) cc_final: 0.6009 (m-30) REVERT: I 356 ASP cc_start: 0.6470 (t0) cc_final: 0.6218 (t70) REVERT: I 359 MET cc_start: 0.7542 (mtm) cc_final: 0.7306 (mtp) REVERT: I 362 ARG cc_start: 0.7473 (ttp80) cc_final: 0.6934 (ttp80) REVERT: I 364 MET cc_start: 0.7397 (mtp) cc_final: 0.5450 (mtp) REVERT: I 369 GLN cc_start: 0.7804 (mp10) cc_final: 0.7529 (mp10) REVERT: I 372 LYS cc_start: 0.8191 (mtpt) cc_final: 0.7741 (mttm) REVERT: I 373 GLN cc_start: 0.7847 (mt0) cc_final: 0.7599 (mt0) REVERT: I 376 LYS cc_start: 0.8088 (tptp) cc_final: 0.7744 (tptt) REVERT: I 391 LEU cc_start: 0.8343 (tp) cc_final: 0.8109 (tp) REVERT: I 396 GLU cc_start: 0.7684 (mt-10) cc_final: 0.7132 (mt-10) REVERT: I 400 LYS cc_start: 0.8422 (mtpp) cc_final: 0.7993 (mmmm) REVERT: I 405 TYR cc_start: 0.7983 (t80) cc_final: 0.7376 (t80) REVERT: I 408 GLN cc_start: 0.7614 (mt0) cc_final: 0.7079 (mt0) REVERT: I 410 LEU cc_start: 0.8242 (mt) cc_final: 0.8010 (mm) REVERT: I 427 LYS cc_start: 0.7912 (tttt) cc_final: 0.7384 (ptmm) REVERT: I 428 GLU cc_start: 0.7299 (pt0) cc_final: 0.6856 (pt0) REVERT: I 445 LYS cc_start: 0.7298 (tppt) cc_final: 0.7062 (ttmm) REVERT: I 455 MET cc_start: 0.5139 (mmm) cc_final: 0.4472 (mmm) REVERT: J 38 GLU cc_start: 0.7502 (mm-30) cc_final: 0.7058 (mm-30) REVERT: J 73 VAL cc_start: 0.8272 (t) cc_final: 0.8026 (p) REVERT: J 83 LYS cc_start: 0.7769 (mtmm) cc_final: 0.7474 (mtmm) REVERT: J 94 LEU cc_start: 0.7892 (mt) cc_final: 0.7569 (mt) REVERT: J 107 GLU cc_start: 0.7144 (mt-10) cc_final: 0.6635 (mt-10) REVERT: J 115 LYS cc_start: 0.7933 (mtmt) cc_final: 0.7672 (mtpt) REVERT: J 132 LYS cc_start: 0.7934 (mttp) cc_final: 0.7487 (mttm) REVERT: J 133 GLU cc_start: 0.6769 (pt0) cc_final: 0.6548 (pt0) REVERT: J 136 GLU cc_start: 0.7173 (mt-10) cc_final: 0.5977 (mt-10) REVERT: J 141 GLU cc_start: 0.7029 (tt0) cc_final: 0.6717 (tt0) REVERT: J 163 LEU cc_start: 0.8360 (mt) cc_final: 0.8091 (mt) REVERT: J 168 MET cc_start: 0.6605 (ptm) cc_final: 0.6195 (ptm) REVERT: J 178 MET cc_start: 0.7953 (tpp) cc_final: 0.7685 (tpp) REVERT: J 188 GLN cc_start: 0.6962 (pt0) cc_final: 0.6477 (pt0) REVERT: J 233 GLN cc_start: 0.7717 (tt0) cc_final: 0.7483 (tt0) REVERT: J 234 LYS cc_start: 0.7551 (mtpt) cc_final: 0.7176 (ttmm) REVERT: J 236 LYS cc_start: 0.7796 (mtpt) cc_final: 0.7510 (mtpt) REVERT: J 251 ASN cc_start: 0.7899 (m-40) cc_final: 0.7433 (m110) REVERT: J 252 SER cc_start: 0.7870 (p) cc_final: 0.7567 (m) REVERT: J 255 GLN cc_start: 0.8380 (mm110) cc_final: 0.7995 (mm110) REVERT: J 269 LYS cc_start: 0.7612 (mmtp) cc_final: 0.7274 (mmtp) REVERT: J 275 GLN cc_start: 0.7453 (tt0) cc_final: 0.7241 (tt0) REVERT: J 302 HIS cc_start: 0.8097 (p-80) cc_final: 0.7346 (p-80) REVERT: J 313 ASN cc_start: 0.7219 (m-40) cc_final: 0.6780 (m-40) REVERT: J 314 ARG cc_start: 0.6701 (mmt180) cc_final: 0.5998 (mmt180) REVERT: J 317 GLU cc_start: 0.6025 (mt-10) cc_final: 0.5706 (mt-10) REVERT: J 326 MET cc_start: 0.7718 (mtm) cc_final: 0.7435 (mtm) REVERT: J 330 ARG cc_start: 0.7465 (mmt180) cc_final: 0.7213 (mmt-90) REVERT: J 348 ILE cc_start: 0.8396 (tp) cc_final: 0.7305 (tp) REVERT: J 349 ASP cc_start: 0.7915 (p0) cc_final: 0.7455 (p0) REVERT: J 352 ASP cc_start: 0.7283 (m-30) cc_final: 0.6868 (m-30) REVERT: J 366 ASP cc_start: 0.7576 (m-30) cc_final: 0.7361 (m-30) REVERT: J 376 GLU cc_start: 0.7154 (tt0) cc_final: 0.6748 (tt0) REVERT: J 377 GLU cc_start: 0.6635 (mm-30) cc_final: 0.6431 (mm-30) REVERT: J 379 ASP cc_start: 0.7674 (m-30) cc_final: 0.7440 (m-30) REVERT: J 382 MET cc_start: 0.7483 (mtt) cc_final: 0.7095 (mtp) REVERT: J 396 GLU cc_start: 0.7344 (mt-10) cc_final: 0.7059 (mt-10) REVERT: J 427 LYS cc_start: 0.7564 (mttm) cc_final: 0.7363 (mttm) REVERT: J 443 MET cc_start: 0.7427 (ttp) cc_final: 0.7185 (ttp) REVERT: Q 58 LEU cc_start: 0.8149 (mt) cc_final: 0.7710 (mt) REVERT: Q 61 LEU cc_start: 0.9003 (mt) cc_final: 0.8662 (mm) REVERT: Q 62 THR cc_start: 0.8922 (m) cc_final: 0.8242 (t) REVERT: Q 66 LEU cc_start: 0.8617 (mt) cc_final: 0.8356 (mt) REVERT: R 38 SER cc_start: 0.8221 (m) cc_final: 0.7544 (t) REVERT: R 43 LYS cc_start: 0.8876 (mttt) cc_final: 0.7924 (mtpp) REVERT: R 59 MET cc_start: 0.7646 (tpp) cc_final: 0.7163 (tpp) REVERT: R 62 MET cc_start: 0.7562 (mmm) cc_final: 0.7210 (mmm) REVERT: R 64 SER cc_start: 0.8415 (m) cc_final: 0.8197 (m) REVERT: R 65 PHE cc_start: 0.8740 (t80) cc_final: 0.8412 (t80) REVERT: R 111 VAL cc_start: 0.8320 (t) cc_final: 0.8096 (p) REVERT: S 36 LYS cc_start: 0.8059 (mmtm) cc_final: 0.7834 (mmtm) REVERT: S 57 TYR cc_start: 0.8098 (t80) cc_final: 0.7673 (t80) REVERT: S 81 ARG cc_start: 0.8303 (tpt170) cc_final: 0.7968 (tpt-90) REVERT: S 108 LEU cc_start: 0.8941 (mt) cc_final: 0.8713 (mp) REVERT: T 48 VAL cc_start: 0.8566 (t) cc_final: 0.8281 (p) REVERT: T 57 LYS cc_start: 0.8296 (mmmt) cc_final: 0.7777 (mmmt) REVERT: T 61 ILE cc_start: 0.8805 (mt) cc_final: 0.8573 (mt) REVERT: T 68 ASP cc_start: 0.8188 (t0) cc_final: 0.7948 (t0) REVERT: T 79 ARG cc_start: 0.7754 (mtm110) cc_final: 0.7005 (mtm110) REVERT: T 95 GLN cc_start: 0.8254 (tt0) cc_final: 0.7933 (tt0) REVERT: T 105 GLU cc_start: 0.7778 (mm-30) cc_final: 0.7440 (mm-30) REVERT: T 111 VAL cc_start: 0.8734 (t) cc_final: 0.8327 (t) REVERT: T 112 SER cc_start: 0.8556 (t) cc_final: 0.8173 (p) REVERT: T 115 THR cc_start: 0.8352 (t) cc_final: 0.8043 (p) REVERT: T 119 THR cc_start: 0.8250 (p) cc_final: 0.7860 (p) REVERT: T 120 LYS cc_start: 0.8479 (tttp) cc_final: 0.8176 (tttm) REVERT: T 122 THR cc_start: 0.8596 (m) cc_final: 0.8383 (p) REVERT: U 68 GLN cc_start: 0.8728 (tt0) cc_final: 0.8465 (tt0) REVERT: U 71 VAL cc_start: 0.9029 (t) cc_final: 0.8782 (p) REVERT: U 107 THR cc_start: 0.8617 (p) cc_final: 0.8274 (t) REVERT: U 108 ASN cc_start: 0.8054 (t0) cc_final: 0.7838 (t0) REVERT: U 109 LEU cc_start: 0.8704 (mp) cc_final: 0.8233 (mp) REVERT: U 112 ILE cc_start: 0.8510 (mt) cc_final: 0.8234 (mm) REVERT: V 31 LYS cc_start: 0.8375 (tttt) cc_final: 0.8017 (ttpp) REVERT: V 35 ARG cc_start: 0.8546 (mtp85) cc_final: 0.8194 (mtp85) REVERT: V 67 ARG cc_start: 0.7724 (ttm-80) cc_final: 0.7413 (ttm-80) REVERT: V 72 TYR cc_start: 0.8556 (m-80) cc_final: 0.8312 (m-80) REVERT: V 82 THR cc_start: 0.7994 (p) cc_final: 0.7690 (t) REVERT: W 42 ARG cc_start: 0.7976 (mtm110) cc_final: 0.7702 (mtm110) REVERT: W 54 TYR cc_start: 0.8286 (m-80) cc_final: 0.8037 (m-80) REVERT: W 65 LEU cc_start: 0.8099 (tp) cc_final: 0.7685 (tp) REVERT: W 68 GLN cc_start: 0.8238 (tt0) cc_final: 0.7927 (tt0) REVERT: W 69 ARG cc_start: 0.8437 (mtm-85) cc_final: 0.8140 (mtm-85) REVERT: W 70 LEU cc_start: 0.8466 (tp) cc_final: 0.8263 (tp) REVERT: W 99 TYR cc_start: 0.7540 (t80) cc_final: 0.7296 (t80) REVERT: W 122 LYS cc_start: 0.8174 (ptpt) cc_final: 0.7777 (ptpt) REVERT: W 125 GLN cc_start: 0.7932 (mt0) cc_final: 0.7655 (mt0) REVERT: X 34 ILE cc_start: 0.8717 (mt) cc_final: 0.8490 (mm) REVERT: X 45 ARG cc_start: 0.7576 (mtp85) cc_final: 0.7279 (mtp85) REVERT: X 54 THR cc_start: 0.8444 (p) cc_final: 0.8221 (t) REVERT: X 57 VAL cc_start: 0.8663 (t) cc_final: 0.8427 (m) REVERT: X 59 LYS cc_start: 0.7997 (tptm) cc_final: 0.7738 (tttm) outliers start: 0 outliers final: 0 residues processed: 1764 average time/residue: 0.2839 time to fit residues: 782.0758 Evaluate side-chains 1591 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1591 time to evaluate : 1.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 432 optimal weight: 3.9990 chunk 197 optimal weight: 4.9990 chunk 388 optimal weight: 3.9990 chunk 455 optimal weight: 3.9990 chunk 215 optimal weight: 0.7980 chunk 20 optimal weight: 0.7980 chunk 132 optimal weight: 0.7980 chunk 261 optimal weight: 0.9990 chunk 248 optimal weight: 0.6980 chunk 207 optimal weight: 0.8980 chunk 470 optimal weight: 5.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 936 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 44 GLN C 110 ASN ** C 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 115 ASN E 169 GLN E 181 GLN E 280 ASN G 34 GLN G 262 GLN G 280 ASN G 373 GLN G 380 GLN G 450 GLN I 34 GLN I 262 GLN I 408 GLN J 49 GLN ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 277 ASN J 404 GLN R 95 GLN T 63 ASN T 84 ASN V 93 GLN W 39 HIS W 55 GLN ** W 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 27 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.112585 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3183 r_free = 0.3183 target = 0.095386 restraints weight = 77069.626| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3232 r_free = 0.3232 target = 0.098361 restraints weight = 36057.761| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3262 r_free = 0.3262 target = 0.100252 restraints weight = 20337.251| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3282 r_free = 0.3282 target = 0.101504 restraints weight = 13295.307| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 52)----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.102311 restraints weight = 9737.718| |-----------------------------------------------------------------------------| r_work (final): 0.3281 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7387 moved from start: 0.1601 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 42955 Z= 0.161 Angle : 0.607 12.627 58950 Z= 0.324 Chirality : 0.044 0.302 6717 Planarity : 0.005 0.113 6773 Dihedral : 20.391 174.150 7662 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 7.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.55 % Favored : 98.45 % Rotamer: Outliers : 1.83 % Allowed : 10.43 % Favored : 87.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.77 (0.12), residues: 4640 helix: 1.83 (0.11), residues: 2306 sheet: 0.76 (0.19), residues: 694 loop : 0.58 (0.15), residues: 1640 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG C 379 TYR 0.023 0.002 TYR I 314 PHE 0.025 0.001 PHE U 78 TRP 0.019 0.002 TRP A 712 HIS 0.006 0.001 HIS B 215 Details of bonding type rmsd/Z covalent geometry : bond 0.00322 / 0.16 (42947) covalent geometry : angle 0.60678 / 0.32 (58941) hydrogen bonds : bond 0.04730 / 3.16 ( 2042) hydrogen bonds : angle 4.07032 / 2.92 ( 5640) metal coordination : bond 0.01334 / 0.45 ( 8) metal coordination : angle 2.43478 / 1.36 ( 9) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1673 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 1599 time to evaluate : 1.210 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 627 ASP cc_start: 0.7106 (t70) cc_final: 0.6592 (t0) REVERT: A 636 LYS cc_start: 0.8504 (mttt) cc_final: 0.7927 (mttp) REVERT: A 645 MET cc_start: 0.6995 (ttm) cc_final: 0.6766 (ttm) REVERT: A 652 GLN cc_start: 0.7456 (mt0) cc_final: 0.7001 (mt0) REVERT: A 653 THR cc_start: 0.8612 (m) cc_final: 0.8258 (t) REVERT: A 660 LEU cc_start: 0.8451 (mp) cc_final: 0.8048 (mt) REVERT: A 664 LYS cc_start: 0.8170 (mmtt) cc_final: 0.7521 (tptp) REVERT: A 704 GLU cc_start: 0.7023 (mt-10) cc_final: 0.6639 (mt-10) REVERT: A 752 LYS cc_start: 0.7981 (pttp) cc_final: 0.7522 (ptmm) REVERT: A 753 ASN cc_start: 0.7948 (t0) cc_final: 0.7367 (t0) REVERT: A 758 ARG cc_start: 0.6868 (ttm170) cc_final: 0.6594 (ttm110) REVERT: A 780 ASN cc_start: 0.7461 (m-40) cc_final: 0.7245 (m-40) REVERT: A 785 LEU cc_start: 0.8434 (tp) cc_final: 0.8092 (tp) REVERT: A 787 SER cc_start: 0.8066 (m) cc_final: 0.7775 (p) REVERT: A 789 MET cc_start: 0.6980 (mmp) cc_final: 0.6750 (mmp) REVERT: A 804 LYS cc_start: 0.8392 (tttt) cc_final: 0.7915 (tttp) REVERT: A 825 LEU cc_start: 0.8264 (tp) cc_final: 0.7972 (tp) REVERT: A 827 LYS cc_start: 0.8598 (mtpt) cc_final: 0.8332 (mmmm) REVERT: A 834 ARG cc_start: 0.7922 (mmt-90) cc_final: 0.7647 (mmt-90) REVERT: A 860 ARG cc_start: 0.7070 (ptp-110) cc_final: 0.6838 (ptp-170) REVERT: A 863 LYS cc_start: 0.8094 (tptp) cc_final: 0.7229 (tptp) REVERT: A 866 ARG cc_start: 0.7473 (mmm160) cc_final: 0.7199 (mmm-85) REVERT: A 867 CYS cc_start: 0.7603 (m) cc_final: 0.6510 (m) REVERT: A 901 CYS cc_start: 0.7898 (m) cc_final: 0.7417 (t) REVERT: A 939 GLN cc_start: 0.7731 (mm-40) cc_final: 0.7454 (mm-40) REVERT: A 945 ARG cc_start: 0.7096 (ptp90) cc_final: 0.6530 (ptp90) REVERT: A 971 ARG cc_start: 0.7730 (mtt90) cc_final: 0.7475 (mtt90) REVERT: A 973 VAL cc_start: 0.8498 (m) cc_final: 0.8032 (p) REVERT: A 1893 ARG cc_start: 0.7271 (mtt180) cc_final: 0.6925 (mtt180) REVERT: A 1936 ILE cc_start: 0.8319 (mm) cc_final: 0.7966 (mt) REVERT: A 1944 SER cc_start: 0.7908 (p) cc_final: 0.7381 (t) REVERT: A 1953 GLU cc_start: 0.7494 (mm-30) cc_final: 0.6961 (mm-30) REVERT: A 1957 ARG cc_start: 0.7851 (mtp180) cc_final: 0.7465 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7589 (tp40) cc_final: 0.7131 (tp40) REVERT: A 1967 ASP cc_start: 0.7369 (m-30) cc_final: 0.7041 (m-30) REVERT: A 2008 GLU cc_start: 0.7120 (mt-10) cc_final: 0.6782 (mt-10) REVERT: A 2013 GLU cc_start: 0.7040 (tp30) cc_final: 0.6333 (tp30) REVERT: A 2017 ARG cc_start: 0.7677 (mtt-85) cc_final: 0.7105 (mtp85) REVERT: A 2023 ARG cc_start: 0.7463 (mmm160) cc_final: 0.6683 (mmm160) REVERT: A 2026 CYS cc_start: 0.7791 (m) cc_final: 0.7233 (p) REVERT: A 2029 ARG cc_start: 0.7674 (mtp-110) cc_final: 0.7457 (mtp180) REVERT: A 2030 THR cc_start: 0.7206 (t) cc_final: 0.6207 (p) REVERT: A 2051 LEU cc_start: 0.7949 (tp) cc_final: 0.7549 (tp) REVERT: A 2062 VAL cc_start: 0.7880 (t) cc_final: 0.7341 (m) REVERT: A 2065 PHE cc_start: 0.8261 (m-80) cc_final: 0.8018 (m-80) REVERT: A 2071 MET cc_start: 0.6210 (tpp) cc_final: 0.5814 (tpp) REVERT: A 2092 SER cc_start: 0.8248 (m) cc_final: 0.7671 (p) REVERT: A 2113 CYS cc_start: 0.7705 (m) cc_final: 0.7256 (m) REVERT: A 2131 ASP cc_start: 0.7447 (p0) cc_final: 0.7021 (m-30) REVERT: A 2133 VAL cc_start: 0.7988 (t) cc_final: 0.7754 (m) REVERT: A 2134 VAL cc_start: 0.8360 (t) cc_final: 0.8043 (p) REVERT: A 2136 TYR cc_start: 0.8004 (t80) cc_final: 0.7130 (t80) REVERT: A 2159 ARG cc_start: 0.6668 (mtp85) cc_final: 0.6065 (mtp85) REVERT: A 2163 ILE cc_start: 0.7795 (mm) cc_final: 0.7372 (mm) REVERT: A 2165 ARG cc_start: 0.7650 (ttm-80) cc_final: 0.7260 (mtp85) REVERT: A 2168 SER cc_start: 0.7860 (m) cc_final: 0.6476 (p) REVERT: B 133 MET cc_start: 0.5635 (mmt) cc_final: 0.5409 (mmt) REVERT: C 40 PHE cc_start: 0.7548 (m-80) cc_final: 0.7132 (m-80) REVERT: C 48 ILE cc_start: 0.7848 (tp) cc_final: 0.7623 (tt) REVERT: C 72 ARG cc_start: 0.8035 (tpp80) cc_final: 0.7526 (tpp80) REVERT: C 76 ASP cc_start: 0.8143 (m-30) cc_final: 0.7699 (m-30) REVERT: C 87 ASP cc_start: 0.7547 (t0) cc_final: 0.7241 (t0) REVERT: C 88 PHE cc_start: 0.7440 (m-80) cc_final: 0.6951 (m-80) REVERT: C 106 GLN cc_start: 0.7678 (mt0) cc_final: 0.7374 (mt0) REVERT: C 108 SER cc_start: 0.7917 (m) cc_final: 0.7570 (t) REVERT: C 109 MET cc_start: 0.7738 (mmm) cc_final: 0.7136 (mmm) REVERT: C 165 LYS cc_start: 0.7225 (ttpp) cc_final: 0.6667 (mttt) REVERT: C 167 LYS cc_start: 0.7441 (tttt) cc_final: 0.7235 (tttt) REVERT: C 168 GLU cc_start: 0.8440 (mm-30) cc_final: 0.7199 (mm-30) REVERT: C 173 ILE cc_start: 0.8425 (mt) cc_final: 0.8196 (mm) REVERT: C 193 LEU cc_start: 0.7360 (mp) cc_final: 0.7142 (mt) REVERT: C 274 ARG cc_start: 0.7624 (mmm-85) cc_final: 0.6612 (mtp85) REVERT: C 279 GLU cc_start: 0.6767 (tp30) cc_final: 0.6543 (tp30) REVERT: C 286 ASP cc_start: 0.8046 (m-30) cc_final: 0.7771 (m-30) REVERT: C 302 ILE cc_start: 0.8015 (mt) cc_final: 0.7749 (mm) REVERT: C 371 ASP cc_start: 0.8275 (m-30) cc_final: 0.7951 (m-30) REVERT: C 372 PHE cc_start: 0.7619 (t80) cc_final: 0.7145 (t80) REVERT: C 375 MET cc_start: 0.5576 (mtt) cc_final: 0.5208 (mtt) REVERT: D 84 PHE cc_start: 0.8072 (t80) cc_final: 0.7667 (t80) REVERT: D 114 ARG cc_start: 0.7723 (mtm180) cc_final: 0.7292 (ptm160) REVERT: E 22 LYS cc_start: 0.8006 (mmtp) cc_final: 0.7691 (mmmm) REVERT: E 37 SER cc_start: 0.8089 (m) cc_final: 0.7573 (p) REVERT: E 57 LYS cc_start: 0.8031 (mttt) cc_final: 0.7781 (mtpp) REVERT: E 60 LYS cc_start: 0.7922 (mtpp) cc_final: 0.7545 (ttpp) REVERT: E 66 VAL cc_start: 0.8352 (t) cc_final: 0.8132 (p) REVERT: E 94 CYS cc_start: 0.7175 (t) cc_final: 0.6781 (t) REVERT: E 105 GLU cc_start: 0.7041 (mt-10) cc_final: 0.6598 (mt-10) REVERT: E 110 GLU cc_start: 0.7391 (tp30) cc_final: 0.7111 (tp30) REVERT: E 120 ILE cc_start: 0.8182 (mt) cc_final: 0.7896 (mt) REVERT: E 122 LEU cc_start: 0.8491 (tp) cc_final: 0.8263 (tp) REVERT: E 125 LYS cc_start: 0.8179 (mttt) cc_final: 0.7909 (mttt) REVERT: E 159 ILE cc_start: 0.8129 (tt) cc_final: 0.7928 (tp) REVERT: E 181 GLN cc_start: 0.7816 (mt0) cc_final: 0.7584 (mt0) REVERT: E 182 LYS cc_start: 0.8170 (mtmt) cc_final: 0.7957 (mtmt) REVERT: E 196 ASN cc_start: 0.8142 (m110) cc_final: 0.7843 (m-40) REVERT: E 201 LYS cc_start: 0.8011 (tptm) cc_final: 0.7483 (tptm) REVERT: E 209 TYR cc_start: 0.8066 (m-80) cc_final: 0.7363 (m-80) REVERT: E 216 GLU cc_start: 0.5765 (tt0) cc_final: 0.5536 (tt0) REVERT: E 220 TYR cc_start: 0.8264 (m-80) cc_final: 0.7621 (m-80) REVERT: E 221 VAL cc_start: 0.8523 (t) cc_final: 0.8017 (p) REVERT: E 229 HIS cc_start: 0.8069 (t70) cc_final: 0.7568 (t70) REVERT: E 265 LYS cc_start: 0.7304 (mtmm) cc_final: 0.7052 (mtmm) REVERT: E 267 LYS cc_start: 0.7734 (mttp) cc_final: 0.7143 (mttp) REVERT: E 281 LYS cc_start: 0.7887 (mttt) cc_final: 0.7411 (mmtp) REVERT: E 286 TYR cc_start: 0.7710 (m-10) cc_final: 0.7333 (m-10) REVERT: E 323 ILE cc_start: 0.8485 (mt) cc_final: 0.8268 (mm) REVERT: E 346 SER cc_start: 0.8482 (m) cc_final: 0.8079 (t) REVERT: E 350 ILE cc_start: 0.8008 (mt) cc_final: 0.7717 (mp) REVERT: E 353 ASP cc_start: 0.7022 (m-30) cc_final: 0.6793 (m-30) REVERT: E 369 GLN cc_start: 0.8223 (mp10) cc_final: 0.7893 (mp10) REVERT: E 370 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7428 (mt-10) REVERT: E 372 LYS cc_start: 0.8416 (mtpt) cc_final: 0.8037 (ttmm) REVERT: E 386 ILE cc_start: 0.8367 (tt) cc_final: 0.7896 (pt) REVERT: E 388 GLU cc_start: 0.7523 (tp30) cc_final: 0.7257 (tm-30) REVERT: E 389 GLU cc_start: 0.7626 (tt0) cc_final: 0.7315 (pt0) REVERT: E 392 ASN cc_start: 0.8008 (m-40) cc_final: 0.7390 (t0) REVERT: E 404 ARG cc_start: 0.7294 (mtp180) cc_final: 0.6751 (mtt180) REVERT: E 414 ASN cc_start: 0.7453 (t0) cc_final: 0.7102 (t0) REVERT: E 427 LYS cc_start: 0.8126 (ttpp) cc_final: 0.6916 (ttmm) REVERT: E 428 GLU cc_start: 0.7708 (pt0) cc_final: 0.7204 (mt-10) REVERT: E 431 GLU cc_start: 0.7044 (mt-10) cc_final: 0.6539 (mm-30) REVERT: F 22 ILE cc_start: 0.8089 (mt) cc_final: 0.7770 (mm) REVERT: F 34 ASP cc_start: 0.7867 (p0) cc_final: 0.7609 (p0) REVERT: F 38 GLU cc_start: 0.7574 (mm-30) cc_final: 0.7183 (mm-30) REVERT: F 61 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7430 (tp30) REVERT: F 101 THR cc_start: 0.7807 (m) cc_final: 0.7590 (t) REVERT: F 106 SER cc_start: 0.8260 (m) cc_final: 0.7674 (p) REVERT: F 123 PHE cc_start: 0.7536 (m-10) cc_final: 0.7104 (m-80) REVERT: F 141 GLU cc_start: 0.6547 (tt0) cc_final: 0.6276 (tt0) REVERT: F 149 ARG cc_start: 0.6898 (tmm-80) cc_final: 0.6438 (ptp-170) REVERT: F 157 LYS cc_start: 0.8321 (mttp) cc_final: 0.8024 (mmmt) REVERT: F 160 LYS cc_start: 0.7782 (ttpt) cc_final: 0.7374 (tppt) REVERT: F 168 MET cc_start: 0.6747 (mtp) cc_final: 0.6466 (ttp) REVERT: F 178 MET cc_start: 0.7948 (tpp) cc_final: 0.7678 (tpp) REVERT: F 180 GLU cc_start: 0.7530 (tm-30) cc_final: 0.7302 (tm-30) REVERT: F 186 LYS cc_start: 0.8098 (mtpp) cc_final: 0.7585 (mtpp) REVERT: F 211 ARG cc_start: 0.7177 (mtm180) cc_final: 0.6752 (mtm180) REVERT: F 251 ASN cc_start: 0.8157 (m-40) cc_final: 0.7878 (m-40) REVERT: F 269 LYS cc_start: 0.7654 (mmtp) cc_final: 0.7166 (mmtp) REVERT: F 279 LYS cc_start: 0.7830 (tppp) cc_final: 0.7381 (tptm) REVERT: F 284 ARG cc_start: 0.7362 (ttp80) cc_final: 0.6899 (ttp80) REVERT: F 288 LYS cc_start: 0.7930 (ttpp) cc_final: 0.7307 (ttpp) REVERT: F 308 SER cc_start: 0.7990 (m) cc_final: 0.7523 (t) REVERT: F 333 THR cc_start: 0.7667 (m) cc_final: 0.7110 (p) REVERT: F 336 ARG cc_start: 0.7921 (mtp180) cc_final: 0.7616 (mtp180) REVERT: F 352 ASP cc_start: 0.7802 (m-30) cc_final: 0.7601 (m-30) REVERT: F 366 ASP cc_start: 0.6881 (m-30) cc_final: 0.6636 (m-30) REVERT: F 368 LYS cc_start: 0.8674 (ttmt) cc_final: 0.8465 (ttmm) REVERT: F 369 GLN cc_start: 0.7821 (tp40) cc_final: 0.7596 (tp40) REVERT: F 379 ASP cc_start: 0.7149 (t0) cc_final: 0.6917 (t0) REVERT: F 384 GLU cc_start: 0.7422 (mm-30) cc_final: 0.7060 (mm-30) REVERT: F 389 VAL cc_start: 0.8251 (t) cc_final: 0.7967 (p) REVERT: F 391 THR cc_start: 0.7893 (m) cc_final: 0.7576 (p) REVERT: F 403 ILE cc_start: 0.8279 (mt) cc_final: 0.7923 (mm) REVERT: F 427 LYS cc_start: 0.7992 (mmtt) cc_final: 0.7714 (mmtt) REVERT: F 447 GLN cc_start: 0.6676 (tp40) cc_final: 0.6428 (tp40) REVERT: F 448 ASP cc_start: 0.6480 (m-30) cc_final: 0.6174 (m-30) REVERT: F 453 ASN cc_start: 0.6845 (m-40) cc_final: 0.6586 (m-40) REVERT: G 22 LYS cc_start: 0.8010 (mmtm) cc_final: 0.7734 (mmtm) REVERT: G 43 GLU cc_start: 0.6545 (mp0) cc_final: 0.6259 (mp0) REVERT: G 44 ASN cc_start: 0.7996 (t0) cc_final: 0.7785 (t0) REVERT: G 64 ARG cc_start: 0.7164 (mmt90) cc_final: 0.6824 (mmt-90) REVERT: G 89 SER cc_start: 0.7940 (m) cc_final: 0.7403 (p) REVERT: G 93 PHE cc_start: 0.8055 (t80) cc_final: 0.7721 (t80) REVERT: G 105 GLU cc_start: 0.7126 (mt-10) cc_final: 0.6879 (mt-10) REVERT: G 114 GLU cc_start: 0.7340 (mt-10) cc_final: 0.7131 (mt-10) REVERT: G 123 ARG cc_start: 0.7022 (ttm170) cc_final: 0.6662 (ttm110) REVERT: G 128 LYS cc_start: 0.8408 (tttt) cc_final: 0.8083 (tttt) REVERT: G 129 GLU cc_start: 0.6807 (tt0) cc_final: 0.6434 (tt0) REVERT: G 137 GLU cc_start: 0.7044 (tt0) cc_final: 0.6688 (tt0) REVERT: G 147 MET cc_start: 0.4031 (mtp) cc_final: 0.3824 (mmp) REVERT: G 158 ILE cc_start: 0.8406 (mt) cc_final: 0.7869 (mm) REVERT: G 161 LEU cc_start: 0.7850 (mt) cc_final: 0.7616 (mm) REVERT: G 168 LYS cc_start: 0.8154 (tttm) cc_final: 0.7730 (tttm) REVERT: G 171 LYS cc_start: 0.8074 (mtpt) cc_final: 0.7483 (mtpt) REVERT: G 176 ILE cc_start: 0.7579 (mt) cc_final: 0.6936 (tp) REVERT: G 178 GLU cc_start: 0.7484 (tt0) cc_final: 0.7029 (tt0) REVERT: G 179 SER cc_start: 0.8580 (t) cc_final: 0.7944 (p) REVERT: G 182 LYS cc_start: 0.7952 (mtpp) cc_final: 0.7390 (mtpp) REVERT: G 183 GLU cc_start: 0.7346 (mm-30) cc_final: 0.7109 (mm-30) REVERT: G 186 GLU cc_start: 0.7027 (mt-10) cc_final: 0.6566 (mt-10) REVERT: G 189 ASP cc_start: 0.7826 (m-30) cc_final: 0.7328 (m-30) REVERT: G 190 VAL cc_start: 0.7868 (t) cc_final: 0.7628 (p) REVERT: G 203 GLN cc_start: 0.7721 (pt0) cc_final: 0.7184 (tt0) REVERT: G 212 GLU cc_start: 0.6939 (mm-30) cc_final: 0.6454 (mm-30) REVERT: G 215 LEU cc_start: 0.8178 (tp) cc_final: 0.7882 (tp) REVERT: G 223 LEU cc_start: 0.8576 (tp) cc_final: 0.8125 (tt) REVERT: G 225 LYS cc_start: 0.7905 (mmpt) cc_final: 0.7493 (mmpt) REVERT: G 229 HIS cc_start: 0.8108 (t-90) cc_final: 0.7488 (t-170) REVERT: G 231 LYS cc_start: 0.8129 (ptmt) cc_final: 0.7831 (ptmm) REVERT: G 232 LYS cc_start: 0.8157 (mttt) cc_final: 0.7875 (mtmm) REVERT: G 235 ILE cc_start: 0.8453 (mp) cc_final: 0.8034 (mm) REVERT: G 244 ASP cc_start: 0.7257 (m-30) cc_final: 0.6684 (m-30) REVERT: G 249 ARG cc_start: 0.7322 (ttt-90) cc_final: 0.7113 (mmm-85) REVERT: G 259 MET cc_start: 0.6987 (mmt) cc_final: 0.6634 (mmp) REVERT: G 268 LYS cc_start: 0.7784 (mttt) cc_final: 0.7548 (mttt) REVERT: G 274 LYS cc_start: 0.8013 (tttp) cc_final: 0.7310 (tttp) REVERT: G 278 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6801 (mt-10) REVERT: G 289 GLN cc_start: 0.7856 (mt0) cc_final: 0.7557 (mt0) REVERT: G 308 ASP cc_start: 0.7546 (p0) cc_final: 0.7247 (p0) REVERT: G 309 ILE cc_start: 0.8140 (tp) cc_final: 0.7860 (tt) REVERT: G 311 CYS cc_start: 0.8383 (m) cc_final: 0.7849 (m) REVERT: G 346 SER cc_start: 0.8031 (m) cc_final: 0.7603 (p) REVERT: G 376 LYS cc_start: 0.8173 (tptp) cc_final: 0.7859 (tptp) REVERT: G 393 HIS cc_start: 0.7987 (t70) cc_final: 0.7726 (t-170) REVERT: G 396 GLU cc_start: 0.7234 (mt-10) cc_final: 0.6908 (mt-10) REVERT: G 426 GLU cc_start: 0.7392 (mp0) cc_final: 0.7073 (mp0) REVERT: G 427 LYS cc_start: 0.8785 (tttp) cc_final: 0.8291 (tttp) REVERT: G 429 HIS cc_start: 0.8218 (m170) cc_final: 0.7867 (m170) REVERT: G 450 GLN cc_start: 0.7614 (OUTLIER) cc_final: 0.7098 (mp10) REVERT: G 455 MET cc_start: 0.6255 (mmm) cc_final: 0.5983 (mmm) REVERT: H 46 MET cc_start: 0.6664 (mtp) cc_final: 0.6063 (mmm) REVERT: H 86 ILE cc_start: 0.8133 (mt) cc_final: 0.7900 (mm) REVERT: H 90 MET cc_start: 0.7531 (mtm) cc_final: 0.7160 (ttm) REVERT: H 123 PHE cc_start: 0.7808 (m-80) cc_final: 0.7433 (m-80) REVERT: H 132 LYS cc_start: 0.8011 (ttmm) cc_final: 0.7721 (ttmm) REVERT: H 141 GLU cc_start: 0.7489 (tt0) cc_final: 0.6634 (tt0) REVERT: H 146 GLN cc_start: 0.7243 (pt0) cc_final: 0.7027 (pt0) REVERT: H 174 LEU cc_start: 0.8371 (mt) cc_final: 0.8133 (mm) REVERT: H 178 MET cc_start: 0.7593 (tpp) cc_final: 0.7367 (tpp) REVERT: H 180 GLU cc_start: 0.7002 (tm-30) cc_final: 0.6488 (tm-30) REVERT: H 182 LEU cc_start: 0.8564 (mt) cc_final: 0.8242 (mt) REVERT: H 187 VAL cc_start: 0.8276 (t) cc_final: 0.7994 (p) REVERT: H 191 ASP cc_start: 0.7413 (m-30) cc_final: 0.6983 (m-30) REVERT: H 207 ARG cc_start: 0.7859 (ptp-170) cc_final: 0.7277 (ttm110) REVERT: H 209 PHE cc_start: 0.8627 (t80) cc_final: 0.8410 (t80) REVERT: H 218 MET cc_start: 0.7672 (mtp) cc_final: 0.7325 (mtp) REVERT: H 223 LYS cc_start: 0.8087 (pttm) cc_final: 0.7757 (pttp) REVERT: H 224 PHE cc_start: 0.8236 (m-80) cc_final: 0.7961 (m-80) REVERT: H 231 GLU cc_start: 0.7264 (tt0) cc_final: 0.7060 (tt0) REVERT: H 232 LEU cc_start: 0.7986 (mt) cc_final: 0.7752 (mt) REVERT: H 241 THR cc_start: 0.8198 (m) cc_final: 0.7976 (t) REVERT: H 246 GLU cc_start: 0.7233 (mt-10) cc_final: 0.7019 (mt-10) REVERT: H 248 ASP cc_start: 0.6856 (m-30) cc_final: 0.6490 (m-30) REVERT: H 257 PHE cc_start: 0.8263 (p90) cc_final: 0.7889 (p90) REVERT: H 267 GLU cc_start: 0.7083 (mt-10) cc_final: 0.6087 (mt-10) REVERT: H 269 LYS cc_start: 0.7729 (mtmt) cc_final: 0.7261 (mtmt) REVERT: H 307 GLU cc_start: 0.7106 (mm-30) cc_final: 0.6523 (mm-30) REVERT: H 317 GLU cc_start: 0.7128 (mt-10) cc_final: 0.6842 (mt-10) REVERT: H 329 ASN cc_start: 0.8058 (p0) cc_final: 0.7845 (p0) REVERT: H 376 GLU cc_start: 0.6545 (tp30) cc_final: 0.6106 (tp30) REVERT: H 391 THR cc_start: 0.8699 (m) cc_final: 0.8330 (t) REVERT: H 400 ARG cc_start: 0.7410 (mtm-85) cc_final: 0.6966 (ttm-80) REVERT: H 417 LYS cc_start: 0.8044 (mtmt) cc_final: 0.7813 (mtmt) REVERT: H 440 THR cc_start: 0.8674 (m) cc_final: 0.8346 (p) REVERT: H 441 GLN cc_start: 0.7740 (mt0) cc_final: 0.7416 (mt0) REVERT: H 444 LYS cc_start: 0.8153 (mttp) cc_final: 0.7645 (mttp) REVERT: I 37 SER cc_start: 0.8490 (m) cc_final: 0.7642 (p) REVERT: I 44 ASN cc_start: 0.8320 (t0) cc_final: 0.7875 (t0) REVERT: I 54 GLU cc_start: 0.7149 (mm-30) cc_final: 0.6821 (mm-30) REVERT: I 61 MET cc_start: 0.7881 (mmm) cc_final: 0.7377 (mmm) REVERT: I 113 MET cc_start: 0.6756 (mtm) cc_final: 0.6552 (mtm) REVERT: I 126 GLU cc_start: 0.6588 (tt0) cc_final: 0.6268 (tt0) REVERT: I 132 GLU cc_start: 0.6792 (tt0) cc_final: 0.6358 (tt0) REVERT: I 137 GLU cc_start: 0.7155 (tt0) cc_final: 0.6568 (tm-30) REVERT: I 138 LEU cc_start: 0.8233 (tp) cc_final: 0.7478 (tp) REVERT: I 139 THR cc_start: 0.8310 (m) cc_final: 0.7732 (t) REVERT: I 158 ILE cc_start: 0.8751 (mm) cc_final: 0.8116 (mp) REVERT: I 161 LEU cc_start: 0.8119 (mt) cc_final: 0.7910 (mp) REVERT: I 162 LYS cc_start: 0.8225 (ttmt) cc_final: 0.7790 (ttmm) REVERT: I 165 LYS cc_start: 0.7806 (mttm) cc_final: 0.7605 (ttmt) REVERT: I 177 PHE cc_start: 0.8210 (t80) cc_final: 0.7976 (t80) REVERT: I 189 ASP cc_start: 0.7942 (m-30) cc_final: 0.7659 (m-30) REVERT: I 201 LYS cc_start: 0.7482 (ttmt) cc_final: 0.7242 (tttt) REVERT: I 209 TYR cc_start: 0.7777 (m-80) cc_final: 0.7349 (m-80) REVERT: I 225 LYS cc_start: 0.7502 (mtpt) cc_final: 0.6894 (ttmm) REVERT: I 244 ASP cc_start: 0.7149 (m-30) cc_final: 0.6926 (m-30) REVERT: I 247 ASN cc_start: 0.8053 (m-40) cc_final: 0.7603 (m-40) REVERT: I 249 ARG cc_start: 0.7001 (ttm110) cc_final: 0.6694 (mtm-85) REVERT: I 258 SER cc_start: 0.9067 (m) cc_final: 0.8695 (p) REVERT: I 332 ASN cc_start: 0.8297 (p0) cc_final: 0.7971 (p0) REVERT: I 352 LEU cc_start: 0.7916 (mm) cc_final: 0.7634 (mt) REVERT: I 353 ASP cc_start: 0.6585 (m-30) cc_final: 0.5720 (m-30) REVERT: I 356 ASP cc_start: 0.6192 (t0) cc_final: 0.5951 (t70) REVERT: I 362 ARG cc_start: 0.7377 (ttp80) cc_final: 0.6923 (ttp80) REVERT: I 364 MET cc_start: 0.7276 (mtp) cc_final: 0.5404 (mtp) REVERT: I 369 GLN cc_start: 0.7757 (mp10) cc_final: 0.7495 (mp10) REVERT: I 370 GLU cc_start: 0.7680 (mt-10) cc_final: 0.7264 (mt-10) REVERT: I 372 LYS cc_start: 0.8169 (mtpt) cc_final: 0.7847 (mttm) REVERT: I 389 GLU cc_start: 0.7255 (pt0) cc_final: 0.6612 (pt0) REVERT: I 391 LEU cc_start: 0.8267 (tp) cc_final: 0.8034 (tp) REVERT: I 392 ASN cc_start: 0.7670 (m-40) cc_final: 0.7219 (m110) REVERT: I 396 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7101 (mt-10) REVERT: I 400 LYS cc_start: 0.8364 (mtpp) cc_final: 0.8125 (mmmm) REVERT: I 405 TYR cc_start: 0.8034 (t80) cc_final: 0.7580 (t80) REVERT: I 422 LYS cc_start: 0.7908 (mmtp) cc_final: 0.7524 (mmtm) REVERT: I 428 GLU cc_start: 0.7008 (pt0) cc_final: 0.6788 (pt0) REVERT: I 432 GLU cc_start: 0.7457 (tt0) cc_final: 0.7161 (tt0) REVERT: I 439 ASP cc_start: 0.7423 (p0) cc_final: 0.7223 (p0) REVERT: I 445 LYS cc_start: 0.7302 (tppt) cc_final: 0.6942 (mtpp) REVERT: I 455 MET cc_start: 0.4710 (mmm) cc_final: 0.4488 (mmm) REVERT: J 67 LYS cc_start: 0.8141 (ttmm) cc_final: 0.7748 (ttmm) REVERT: J 73 VAL cc_start: 0.8276 (t) cc_final: 0.8065 (p) REVERT: J 83 LYS cc_start: 0.7891 (mtmm) cc_final: 0.7568 (mtmm) REVERT: J 94 LEU cc_start: 0.7852 (mt) cc_final: 0.7534 (mt) REVERT: J 107 GLU cc_start: 0.7204 (mt-10) cc_final: 0.6589 (mt-10) REVERT: J 115 LYS cc_start: 0.8078 (mtmt) cc_final: 0.7757 (mtpt) REVERT: J 132 LYS cc_start: 0.7932 (mttp) cc_final: 0.7380 (mttm) REVERT: J 136 GLU cc_start: 0.7087 (mt-10) cc_final: 0.6664 (mt-10) REVERT: J 141 GLU cc_start: 0.7003 (tt0) cc_final: 0.6651 (tt0) REVERT: J 178 MET cc_start: 0.7941 (tpp) cc_final: 0.7609 (tpp) REVERT: J 188 GLN cc_start: 0.7027 (pt0) cc_final: 0.6627 (pt0) REVERT: J 191 ASP cc_start: 0.7396 (m-30) cc_final: 0.7179 (m-30) REVERT: J 204 LYS cc_start: 0.7492 (mtpp) cc_final: 0.7011 (mtpp) REVERT: J 231 GLU cc_start: 0.6798 (mm-30) cc_final: 0.6512 (mm-30) REVERT: J 234 LYS cc_start: 0.7678 (mtpt) cc_final: 0.7315 (ttmm) REVERT: J 236 LYS cc_start: 0.7817 (mtpt) cc_final: 0.7593 (mtpt) REVERT: J 251 ASN cc_start: 0.7810 (m-40) cc_final: 0.7385 (m110) REVERT: J 255 GLN cc_start: 0.8406 (mm110) cc_final: 0.8049 (mm110) REVERT: J 269 LYS cc_start: 0.7316 (mmtp) cc_final: 0.6827 (mmtp) REVERT: J 302 HIS cc_start: 0.8091 (p-80) cc_final: 0.7251 (p-80) REVERT: J 314 ARG cc_start: 0.6708 (mmt180) cc_final: 0.5837 (mmt-90) REVERT: J 317 GLU cc_start: 0.6217 (mt-10) cc_final: 0.5957 (mt-10) REVERT: J 328 THR cc_start: 0.8405 (t) cc_final: 0.8134 (p) REVERT: J 330 ARG cc_start: 0.7635 (mmt180) cc_final: 0.7345 (mmt-90) REVERT: J 348 ILE cc_start: 0.8022 (tp) cc_final: 0.6985 (tp) REVERT: J 349 ASP cc_start: 0.7810 (p0) cc_final: 0.7538 (p0) REVERT: J 352 ASP cc_start: 0.7207 (m-30) cc_final: 0.6687 (m-30) REVERT: J 375 CYS cc_start: 0.7578 (m) cc_final: 0.7169 (m) REVERT: J 377 GLU cc_start: 0.6635 (mm-30) cc_final: 0.6360 (mm-30) REVERT: J 379 ASP cc_start: 0.7695 (m-30) cc_final: 0.7454 (m-30) REVERT: J 384 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7551 (mm-30) REVERT: Q 27 PHE cc_start: 0.8191 (m-80) cc_final: 0.7786 (m-80) REVERT: Q 61 LEU cc_start: 0.8803 (mt) cc_final: 0.8454 (mm) REVERT: Q 62 THR cc_start: 0.9033 (m) cc_final: 0.8380 (t) REVERT: Q 66 LEU cc_start: 0.8747 (mt) cc_final: 0.8452 (mt) REVERT: R 38 SER cc_start: 0.8166 (m) cc_final: 0.7737 (t) REVERT: R 43 LYS cc_start: 0.8593 (mttt) cc_final: 0.8119 (mtpp) REVERT: R 47 GLN cc_start: 0.7920 (mm-40) cc_final: 0.7405 (mm-40) REVERT: R 59 MET cc_start: 0.7705 (tpp) cc_final: 0.7378 (tpp) REVERT: R 62 MET cc_start: 0.7621 (mmm) cc_final: 0.7233 (mmm) REVERT: R 65 PHE cc_start: 0.8834 (t80) cc_final: 0.8384 (t80) REVERT: S 32 ARG cc_start: 0.8168 (ttp80) cc_final: 0.7931 (ttp80) REVERT: T 48 VAL cc_start: 0.8615 (t) cc_final: 0.8290 (p) REVERT: T 57 LYS cc_start: 0.8261 (mmmt) cc_final: 0.7761 (mmmt) REVERT: T 61 ILE cc_start: 0.8765 (mt) cc_final: 0.8532 (mt) REVERT: T 71 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7371 (mt-10) REVERT: T 76 GLU cc_start: 0.6655 (tp30) cc_final: 0.6070 (tp30) REVERT: T 79 ARG cc_start: 0.7856 (mtm110) cc_final: 0.7082 (mtm110) REVERT: T 80 LEU cc_start: 0.8759 (mt) cc_final: 0.8470 (mt) REVERT: T 95 GLN cc_start: 0.8139 (tt0) cc_final: 0.7832 (tt0) REVERT: T 105 GLU cc_start: 0.7831 (mm-30) cc_final: 0.7340 (mm-30) REVERT: T 111 VAL cc_start: 0.8666 (t) cc_final: 0.8364 (t) REVERT: T 112 SER cc_start: 0.8572 (t) cc_final: 0.8193 (p) REVERT: T 115 THR cc_start: 0.8394 (t) cc_final: 0.8127 (p) REVERT: T 119 THR cc_start: 0.8189 (p) cc_final: 0.7965 (p) REVERT: T 122 THR cc_start: 0.8492 (m) cc_final: 0.8290 (p) REVERT: U 68 GLN cc_start: 0.8742 (tt0) cc_final: 0.8451 (tt0) REVERT: U 71 VAL cc_start: 0.9074 (t) cc_final: 0.8849 (p) REVERT: U 97 GLU cc_start: 0.7964 (mt-10) cc_final: 0.7588 (mt-10) REVERT: U 108 ASN cc_start: 0.8102 (t0) cc_final: 0.7868 (t0) REVERT: U 109 LEU cc_start: 0.8650 (mp) cc_final: 0.7898 (mt) REVERT: V 31 LYS cc_start: 0.8287 (tttt) cc_final: 0.8020 (ttpp) REVERT: V 44 LYS cc_start: 0.7988 (mtmt) cc_final: 0.7782 (mtmt) REVERT: V 53 GLU cc_start: 0.8027 (tp30) cc_final: 0.7546 (mp0) REVERT: V 67 ARG cc_start: 0.7680 (ttm-80) cc_final: 0.7364 (ttm-80) REVERT: V 72 TYR cc_start: 0.8459 (m-80) cc_final: 0.8232 (m-80) REVERT: V 92 ARG cc_start: 0.8448 (mtp85) cc_final: 0.8149 (mtp85) REVERT: W 42 ARG cc_start: 0.8098 (mtm110) cc_final: 0.7809 (mtm110) REVERT: W 54 TYR cc_start: 0.8307 (m-80) cc_final: 0.7718 (m-80) REVERT: W 65 LEU cc_start: 0.7984 (tp) cc_final: 0.7755 (tp) REVERT: W 83 ARG cc_start: 0.7288 (mtp85) cc_final: 0.7047 (mtp85) REVERT: W 122 LYS cc_start: 0.8163 (ptpt) cc_final: 0.7761 (ptpt) REVERT: W 125 GLN cc_start: 0.7898 (mt0) cc_final: 0.7641 (mt0) REVERT: W 129 ARG cc_start: 0.7789 (ttt180) cc_final: 0.7427 (ttt180) REVERT: X 27 GLN cc_start: 0.8461 (mm-40) cc_final: 0.8260 (mm-40) REVERT: X 54 THR cc_start: 0.8442 (p) cc_final: 0.8175 (t) REVERT: X 57 VAL cc_start: 0.8704 (t) cc_final: 0.8369 (m) REVERT: X 59 LYS cc_start: 0.7950 (tptm) cc_final: 0.7639 (tttm) REVERT: X 65 VAL cc_start: 0.8528 (t) cc_final: 0.8265 (p) REVERT: X 66 ILE cc_start: 0.8590 (mt) cc_final: 0.8360 (mm) outliers start: 74 outliers final: 42 residues processed: 1619 average time/residue: 0.2775 time to fit residues: 702.8749 Evaluate side-chains 1591 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 1548 time to evaluate : 1.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 631 THR Chi-restraints excluded: chain A residue 692 SER Chi-restraints excluded: chain A residue 712 TRP Chi-restraints excluded: chain A residue 873 MET Chi-restraints excluded: chain A residue 2101 LEU Chi-restraints excluded: chain A residue 2138 SER Chi-restraints excluded: chain B residue 188 GLU Chi-restraints excluded: chain C residue 145 CYS Chi-restraints excluded: chain C residue 365 LEU Chi-restraints excluded: chain C residue 368 GLU Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain E residue 249 ARG Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 365 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 450 GLN Chi-restraints excluded: chain H residue 28 ILE Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 272 VAL Chi-restraints excluded: chain H residue 274 GLU Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain I residue 91 VAL Chi-restraints excluded: chain I residue 399 THR Chi-restraints excluded: chain J residue 182 LEU Chi-restraints excluded: chain J residue 195 ILE Chi-restraints excluded: chain J residue 199 THR Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 115 LEU Chi-restraints excluded: chain S residue 116 LEU Chi-restraints excluded: chain U residue 65 LEU Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 72 ARG Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 124 ILE Chi-restraints excluded: chain X residue 80 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 314 optimal weight: 0.7980 chunk 313 optimal weight: 3.9990 chunk 125 optimal weight: 10.0000 chunk 233 optimal weight: 0.0030 chunk 446 optimal weight: 0.9990 chunk 172 optimal weight: 0.8980 chunk 321 optimal weight: 6.9990 chunk 109 optimal weight: 3.9990 chunk 471 optimal weight: 7.9990 chunk 155 optimal weight: 0.5980 chunk 253 optimal weight: 0.4980 overall best weight: 0.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 732 HIS A 855 HIS A 936 HIS A1991 HIS A2003 GLN C 183 HIS C 369 ASN E 247 ASN E 369 GLN E 373 GLN E 408 GLN G 280 ASN ** G 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 392 ASN G 414 ASN ** G 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 251 ASN I 34 GLN I 262 GLN ** I 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 404 GLN R 49 HIS T 84 ASN V 93 GLN W 55 GLN W 108 ASN X 93 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.112687 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3181 r_free = 0.3181 target = 0.095376 restraints weight = 76567.547| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.098373 restraints weight = 35821.916| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3262 r_free = 0.3262 target = 0.100308 restraints weight = 20238.605| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3282 r_free = 0.3282 target = 0.101567 restraints weight = 13159.129| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.102375 restraints weight = 9658.470| |-----------------------------------------------------------------------------| r_work (final): 0.3284 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7387 moved from start: 0.2098 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 42955 Z= 0.139 Angle : 0.583 8.848 58950 Z= 0.310 Chirality : 0.043 0.298 6717 Planarity : 0.004 0.111 6773 Dihedral : 20.406 175.210 7662 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 8.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.68 % Favored : 98.32 % Rotamer: Outliers : 2.23 % Allowed : 13.58 % Favored : 84.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.76 (0.12), residues: 4640 helix: 1.83 (0.11), residues: 2311 sheet: 0.69 (0.19), residues: 693 loop : 0.57 (0.15), residues: 1636 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG W 53 TYR 0.044 0.001 TYR C 382 PHE 0.015 0.001 PHE C 248 TRP 0.015 0.001 TRP A 712 HIS 0.008 0.001 HIS H 27 Details of bonding type rmsd/Z covalent geometry : bond 0.00276 / 0.14 (42947) covalent geometry : angle 0.58281 / 0.31 (58941) hydrogen bonds : bond 0.04195 / 2.81 ( 2042) hydrogen bonds : angle 3.89035 / 2.79 ( 5640) metal coordination : bond 0.00348 / 0.19 ( 8) metal coordination : angle 1.63060 / 0.89 ( 9) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1635 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 1545 time to evaluate : 1.442 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 621 TYR cc_start: 0.7756 (p90) cc_final: 0.7553 (p90) REVERT: A 627 ASP cc_start: 0.7121 (t70) cc_final: 0.6640 (t0) REVERT: A 634 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7489 (tp30) REVERT: A 636 LYS cc_start: 0.8454 (mttt) cc_final: 0.8012 (mttp) REVERT: A 653 THR cc_start: 0.8581 (m) cc_final: 0.8222 (p) REVERT: A 656 LEU cc_start: 0.7968 (tp) cc_final: 0.7766 (tp) REVERT: A 682 TRP cc_start: 0.8467 (t-100) cc_final: 0.8128 (t60) REVERT: A 686 LEU cc_start: 0.8710 (mt) cc_final: 0.8419 (mm) REVERT: A 689 TRP cc_start: 0.7236 (m100) cc_final: 0.6538 (m100) REVERT: A 694 LYS cc_start: 0.7776 (mtpt) cc_final: 0.6964 (ptpt) REVERT: A 744 ILE cc_start: 0.8515 (mt) cc_final: 0.8243 (mp) REVERT: A 746 ASP cc_start: 0.6801 (p0) cc_final: 0.6125 (t0) REVERT: A 752 LYS cc_start: 0.7970 (pttp) cc_final: 0.7636 (ptmm) REVERT: A 753 ASN cc_start: 0.7992 (t0) cc_final: 0.7350 (t0) REVERT: A 758 ARG cc_start: 0.6885 (ttm170) cc_final: 0.6533 (ttm110) REVERT: A 780 ASN cc_start: 0.7399 (m-40) cc_final: 0.7051 (m-40) REVERT: A 785 LEU cc_start: 0.8419 (tp) cc_final: 0.8049 (tp) REVERT: A 787 SER cc_start: 0.8056 (m) cc_final: 0.7736 (p) REVERT: A 789 MET cc_start: 0.6983 (mmp) cc_final: 0.6723 (mmp) REVERT: A 804 LYS cc_start: 0.8442 (tttt) cc_final: 0.7899 (tttm) REVERT: A 805 GLU cc_start: 0.8485 (tp30) cc_final: 0.8249 (tp30) REVERT: A 825 LEU cc_start: 0.8305 (tp) cc_final: 0.7972 (tp) REVERT: A 827 LYS cc_start: 0.8606 (mtpt) cc_final: 0.8333 (mmmm) REVERT: A 863 LYS cc_start: 0.8065 (tptp) cc_final: 0.7189 (tptp) REVERT: A 866 ARG cc_start: 0.7436 (mmm160) cc_final: 0.7181 (mmm-85) REVERT: A 867 CYS cc_start: 0.7560 (m) cc_final: 0.6478 (m) REVERT: A 939 GLN cc_start: 0.7690 (mm-40) cc_final: 0.7227 (mt0) REVERT: A 943 MET cc_start: 0.7841 (mmm) cc_final: 0.7483 (mmm) REVERT: A 971 ARG cc_start: 0.7682 (mtt90) cc_final: 0.7447 (mtt90) REVERT: A 973 VAL cc_start: 0.8477 (m) cc_final: 0.7979 (p) REVERT: A 1893 ARG cc_start: 0.7317 (mtt180) cc_final: 0.6962 (mtt180) REVERT: A 1936 ILE cc_start: 0.8321 (mm) cc_final: 0.8110 (mm) REVERT: A 1944 SER cc_start: 0.7825 (p) cc_final: 0.7317 (t) REVERT: A 1953 GLU cc_start: 0.7511 (mm-30) cc_final: 0.6925 (mm-30) REVERT: A 1956 HIS cc_start: 0.7553 (t70) cc_final: 0.7353 (t-90) REVERT: A 1957 ARG cc_start: 0.7872 (mtp180) cc_final: 0.7472 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7503 (tp40) cc_final: 0.7143 (tp40) REVERT: A 1967 ASP cc_start: 0.7333 (m-30) cc_final: 0.7070 (m-30) REVERT: A 2008 GLU cc_start: 0.7163 (mt-10) cc_final: 0.6809 (mt-10) REVERT: A 2013 GLU cc_start: 0.7058 (tp30) cc_final: 0.6822 (tt0) REVERT: A 2017 ARG cc_start: 0.7655 (mtt-85) cc_final: 0.7027 (mtp85) REVERT: A 2023 ARG cc_start: 0.7365 (mmm160) cc_final: 0.6743 (mmm160) REVERT: A 2026 CYS cc_start: 0.7725 (m) cc_final: 0.7172 (p) REVERT: A 2029 ARG cc_start: 0.7496 (mtp-110) cc_final: 0.7275 (mmm160) REVERT: A 2030 THR cc_start: 0.6976 (t) cc_final: 0.5982 (p) REVERT: A 2051 LEU cc_start: 0.7925 (tp) cc_final: 0.7617 (tp) REVERT: A 2052 LEU cc_start: 0.8196 (mt) cc_final: 0.7678 (mm) REVERT: A 2055 LEU cc_start: 0.7947 (mt) cc_final: 0.7629 (mp) REVERT: A 2062 VAL cc_start: 0.7870 (t) cc_final: 0.7367 (m) REVERT: A 2063 LEU cc_start: 0.8350 (mt) cc_final: 0.8054 (mt) REVERT: A 2065 PHE cc_start: 0.8293 (m-80) cc_final: 0.8017 (m-80) REVERT: A 2071 MET cc_start: 0.6166 (tpp) cc_final: 0.5713 (tpp) REVERT: A 2079 LEU cc_start: 0.8060 (mt) cc_final: 0.7728 (mt) REVERT: A 2086 TYR cc_start: 0.7390 (p90) cc_final: 0.6178 (p90) REVERT: A 2092 SER cc_start: 0.8243 (m) cc_final: 0.7644 (p) REVERT: A 2113 CYS cc_start: 0.7632 (m) cc_final: 0.7285 (m) REVERT: A 2134 VAL cc_start: 0.8308 (t) cc_final: 0.7997 (p) REVERT: A 2159 ARG cc_start: 0.6902 (mtp85) cc_final: 0.6669 (mtp85) REVERT: A 2163 ILE cc_start: 0.7849 (mm) cc_final: 0.7477 (mm) REVERT: A 2165 ARG cc_start: 0.7674 (ttm-80) cc_final: 0.7213 (mtp85) REVERT: A 2168 SER cc_start: 0.7883 (m) cc_final: 0.7004 (p) REVERT: A 2183 LYS cc_start: 0.7988 (mttt) cc_final: 0.7708 (mttp) REVERT: B 133 MET cc_start: 0.5669 (mmt) cc_final: 0.5411 (mmt) REVERT: C 40 PHE cc_start: 0.7562 (m-80) cc_final: 0.7208 (m-80) REVERT: C 72 ARG cc_start: 0.8068 (tpp80) cc_final: 0.7530 (tpp80) REVERT: C 76 ASP cc_start: 0.8121 (m-30) cc_final: 0.7661 (m-30) REVERT: C 88 PHE cc_start: 0.7529 (m-80) cc_final: 0.6924 (m-80) REVERT: C 108 SER cc_start: 0.7949 (m) cc_final: 0.7154 (p) REVERT: C 109 MET cc_start: 0.7793 (mmm) cc_final: 0.7209 (mmm) REVERT: C 142 GLU cc_start: 0.7154 (mm-30) cc_final: 0.6864 (mp0) REVERT: C 273 GLU cc_start: 0.7941 (mp0) cc_final: 0.7710 (pm20) REVERT: C 274 ARG cc_start: 0.7625 (mmm-85) cc_final: 0.7338 (mtp85) REVERT: C 286 ASP cc_start: 0.8025 (m-30) cc_final: 0.7632 (m-30) REVERT: C 302 ILE cc_start: 0.8100 (mt) cc_final: 0.7717 (mm) REVERT: C 336 GLU cc_start: 0.6942 (mm-30) cc_final: 0.6512 (mm-30) REVERT: C 365 LEU cc_start: 0.7843 (OUTLIER) cc_final: 0.7628 (mp) REVERT: C 371 ASP cc_start: 0.8203 (m-30) cc_final: 0.7569 (m-30) REVERT: C 372 PHE cc_start: 0.7599 (t80) cc_final: 0.7366 (t80) REVERT: C 382 TYR cc_start: 0.8000 (t80) cc_final: 0.7487 (t80) REVERT: D 84 PHE cc_start: 0.8067 (t80) cc_final: 0.7676 (t80) REVERT: D 114 ARG cc_start: 0.7735 (mtm180) cc_final: 0.7181 (mtm180) REVERT: E 22 LYS cc_start: 0.7974 (mmtp) cc_final: 0.7688 (mmmm) REVERT: E 37 SER cc_start: 0.8131 (m) cc_final: 0.7595 (p) REVERT: E 60 LYS cc_start: 0.7849 (mtpp) cc_final: 0.7466 (ttpp) REVERT: E 61 MET cc_start: 0.7434 (mpp) cc_final: 0.7175 (mpp) REVERT: E 66 VAL cc_start: 0.8391 (t) cc_final: 0.8077 (p) REVERT: E 94 CYS cc_start: 0.7224 (t) cc_final: 0.6918 (t) REVERT: E 105 GLU cc_start: 0.7044 (mt-10) cc_final: 0.6660 (mt-10) REVERT: E 110 GLU cc_start: 0.7315 (tp30) cc_final: 0.7028 (tp30) REVERT: E 120 ILE cc_start: 0.8150 (mt) cc_final: 0.7873 (mt) REVERT: E 124 ILE cc_start: 0.8259 (tt) cc_final: 0.8048 (pt) REVERT: E 168 LYS cc_start: 0.8161 (ttmt) cc_final: 0.7831 (tptm) REVERT: E 182 LYS cc_start: 0.8176 (mtmt) cc_final: 0.7961 (mtmt) REVERT: E 201 LYS cc_start: 0.7975 (tptm) cc_final: 0.7501 (tptm) REVERT: E 205 ARG cc_start: 0.8077 (ttm-80) cc_final: 0.7759 (ttm-80) REVERT: E 221 VAL cc_start: 0.8499 (t) cc_final: 0.8263 (p) REVERT: E 229 HIS cc_start: 0.8037 (t70) cc_final: 0.7550 (t70) REVERT: E 265 LYS cc_start: 0.7303 (mtmm) cc_final: 0.7036 (mtmm) REVERT: E 267 LYS cc_start: 0.7743 (mttp) cc_final: 0.7164 (mttp) REVERT: E 281 LYS cc_start: 0.7859 (mttt) cc_final: 0.7391 (mmtp) REVERT: E 286 TYR cc_start: 0.7683 (m-10) cc_final: 0.7443 (m-10) REVERT: E 346 SER cc_start: 0.8449 (m) cc_final: 0.8071 (t) REVERT: E 350 ILE cc_start: 0.7995 (mt) cc_final: 0.7709 (mp) REVERT: E 372 LYS cc_start: 0.8404 (mtpt) cc_final: 0.8039 (ttmm) REVERT: E 388 GLU cc_start: 0.7534 (tp30) cc_final: 0.7236 (tm-30) REVERT: E 392 ASN cc_start: 0.7972 (m-40) cc_final: 0.7346 (t0) REVERT: E 404 ARG cc_start: 0.7208 (mtp180) cc_final: 0.6814 (mtt180) REVERT: E 414 ASN cc_start: 0.7541 (t0) cc_final: 0.7183 (t0) REVERT: E 428 GLU cc_start: 0.7660 (pt0) cc_final: 0.7208 (mt-10) REVERT: E 431 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6374 (mm-30) REVERT: F 18 ARG cc_start: 0.7286 (mmm-85) cc_final: 0.6899 (mmm-85) REVERT: F 22 ILE cc_start: 0.8061 (mt) cc_final: 0.7723 (mm) REVERT: F 38 GLU cc_start: 0.7515 (mm-30) cc_final: 0.7212 (mm-30) REVERT: F 61 GLU cc_start: 0.7792 (mm-30) cc_final: 0.7282 (mm-30) REVERT: F 101 THR cc_start: 0.7890 (m) cc_final: 0.7561 (t) REVERT: F 106 SER cc_start: 0.8201 (m) cc_final: 0.7592 (p) REVERT: F 107 GLU cc_start: 0.7059 (mt-10) cc_final: 0.6746 (mt-10) REVERT: F 116 THR cc_start: 0.7605 (p) cc_final: 0.7030 (t) REVERT: F 123 PHE cc_start: 0.7451 (m-10) cc_final: 0.7245 (m-80) REVERT: F 141 GLU cc_start: 0.6613 (tt0) cc_final: 0.6345 (tt0) REVERT: F 142 VAL cc_start: 0.8276 (t) cc_final: 0.7962 (m) REVERT: F 149 ARG cc_start: 0.6992 (tmm-80) cc_final: 0.6299 (ptp-170) REVERT: F 157 LYS cc_start: 0.8289 (mttp) cc_final: 0.8031 (mmtt) REVERT: F 160 LYS cc_start: 0.7676 (ttpt) cc_final: 0.7340 (tppt) REVERT: F 168 MET cc_start: 0.6723 (mtp) cc_final: 0.6464 (ttp) REVERT: F 173 ASP cc_start: 0.6735 (t0) cc_final: 0.5752 (t0) REVERT: F 178 MET cc_start: 0.7933 (tpp) cc_final: 0.7652 (tpp) REVERT: F 180 GLU cc_start: 0.7483 (tm-30) cc_final: 0.7148 (tm-30) REVERT: F 186 LYS cc_start: 0.8096 (mtpp) cc_final: 0.7557 (mtpp) REVERT: F 211 ARG cc_start: 0.7172 (mtm180) cc_final: 0.6760 (mtm180) REVERT: F 236 LYS cc_start: 0.7694 (mmtp) cc_final: 0.7360 (mmtp) REVERT: F 241 THR cc_start: 0.8379 (m) cc_final: 0.7940 (p) REVERT: F 269 LYS cc_start: 0.7602 (mmtp) cc_final: 0.7165 (mmtp) REVERT: F 279 LYS cc_start: 0.7892 (tppp) cc_final: 0.7447 (tptm) REVERT: F 284 ARG cc_start: 0.7389 (ttp80) cc_final: 0.7002 (ttp80) REVERT: F 288 LYS cc_start: 0.7910 (ttpp) cc_final: 0.7341 (ttpp) REVERT: F 308 SER cc_start: 0.7991 (m) cc_final: 0.7497 (t) REVERT: F 317 GLU cc_start: 0.7265 (mt-10) cc_final: 0.6955 (mt-10) REVERT: F 333 THR cc_start: 0.7643 (m) cc_final: 0.7068 (p) REVERT: F 334 ARG cc_start: 0.7221 (ttp80) cc_final: 0.7010 (ttp80) REVERT: F 336 ARG cc_start: 0.7899 (mtp180) cc_final: 0.7588 (mtp180) REVERT: F 366 ASP cc_start: 0.7006 (m-30) cc_final: 0.6600 (m-30) REVERT: F 368 LYS cc_start: 0.8665 (ttmt) cc_final: 0.8453 (ttmm) REVERT: F 369 GLN cc_start: 0.7834 (tp40) cc_final: 0.7602 (tp40) REVERT: F 379 ASP cc_start: 0.7144 (t0) cc_final: 0.6943 (t0) REVERT: F 382 MET cc_start: 0.6892 (ttm) cc_final: 0.6682 (ttm) REVERT: F 389 VAL cc_start: 0.8226 (t) cc_final: 0.7976 (p) REVERT: F 391 THR cc_start: 0.7928 (m) cc_final: 0.7555 (p) REVERT: F 420 GLU cc_start: 0.7484 (tt0) cc_final: 0.7274 (tm-30) REVERT: F 427 LYS cc_start: 0.8088 (mmtt) cc_final: 0.7732 (mmtt) REVERT: F 453 ASN cc_start: 0.6852 (m-40) cc_final: 0.6419 (m-40) REVERT: G 19 SER cc_start: 0.8540 (m) cc_final: 0.8331 (m) REVERT: G 22 LYS cc_start: 0.8002 (mmtm) cc_final: 0.7686 (mmtm) REVERT: G 44 ASN cc_start: 0.8087 (t0) cc_final: 0.7846 (t0) REVERT: G 64 ARG cc_start: 0.7179 (mmt90) cc_final: 0.6798 (mmt90) REVERT: G 86 GLU cc_start: 0.7593 (mm-30) cc_final: 0.7370 (tp30) REVERT: G 89 SER cc_start: 0.7948 (m) cc_final: 0.7431 (p) REVERT: G 105 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6924 (mt-10) REVERT: G 110 GLU cc_start: 0.7444 (tp30) cc_final: 0.6699 (tp30) REVERT: G 114 GLU cc_start: 0.7329 (mt-10) cc_final: 0.7001 (mt-10) REVERT: G 123 ARG cc_start: 0.7009 (ttm170) cc_final: 0.6675 (ttm110) REVERT: G 125 LYS cc_start: 0.7015 (mtmt) cc_final: 0.6800 (mtmt) REVERT: G 147 MET cc_start: 0.4000 (mtp) cc_final: 0.3781 (mmp) REVERT: G 168 LYS cc_start: 0.8173 (tttm) cc_final: 0.7751 (tttm) REVERT: G 171 LYS cc_start: 0.8109 (mtpt) cc_final: 0.7653 (mtpt) REVERT: G 176 ILE cc_start: 0.7476 (mt) cc_final: 0.6819 (tp) REVERT: G 178 GLU cc_start: 0.7487 (tt0) cc_final: 0.7030 (tt0) REVERT: G 179 SER cc_start: 0.8599 (t) cc_final: 0.8040 (p) REVERT: G 182 LYS cc_start: 0.7967 (mtpp) cc_final: 0.7341 (mtpp) REVERT: G 186 GLU cc_start: 0.7045 (mt-10) cc_final: 0.6589 (mt-10) REVERT: G 189 ASP cc_start: 0.7846 (m-30) cc_final: 0.7317 (m-30) REVERT: G 190 VAL cc_start: 0.7831 (t) cc_final: 0.7578 (p) REVERT: G 203 GLN cc_start: 0.7720 (pt0) cc_final: 0.7264 (tt0) REVERT: G 212 GLU cc_start: 0.7034 (mm-30) cc_final: 0.6530 (mm-30) REVERT: G 215 LEU cc_start: 0.8175 (tp) cc_final: 0.7771 (tp) REVERT: G 219 GLU cc_start: 0.6221 (tp30) cc_final: 0.5938 (tp30) REVERT: G 223 LEU cc_start: 0.8592 (tp) cc_final: 0.8307 (tp) REVERT: G 225 LYS cc_start: 0.7907 (mmpt) cc_final: 0.7547 (mmpt) REVERT: G 230 LYS cc_start: 0.8234 (mttp) cc_final: 0.7963 (mttt) REVERT: G 231 LYS cc_start: 0.8116 (ptmt) cc_final: 0.7866 (ptmm) REVERT: G 232 LYS cc_start: 0.8170 (mttt) cc_final: 0.7845 (mtmm) REVERT: G 235 ILE cc_start: 0.8401 (mp) cc_final: 0.7968 (mm) REVERT: G 244 ASP cc_start: 0.7283 (m-30) cc_final: 0.6759 (m-30) REVERT: G 249 ARG cc_start: 0.7311 (ttt-90) cc_final: 0.7103 (mmm-85) REVERT: G 259 MET cc_start: 0.6987 (mmt) cc_final: 0.6700 (mmp) REVERT: G 268 LYS cc_start: 0.7736 (mttt) cc_final: 0.7477 (mttt) REVERT: G 274 LYS cc_start: 0.8007 (tttp) cc_final: 0.7299 (tttp) REVERT: G 278 GLU cc_start: 0.7157 (mt-10) cc_final: 0.6795 (mt-10) REVERT: G 309 ILE cc_start: 0.8139 (tp) cc_final: 0.7887 (tt) REVERT: G 311 CYS cc_start: 0.8310 (m) cc_final: 0.7763 (m) REVERT: G 346 SER cc_start: 0.7964 (m) cc_final: 0.7560 (p) REVERT: G 376 LYS cc_start: 0.8184 (tptp) cc_final: 0.7845 (tptp) REVERT: G 388 GLU cc_start: 0.7749 (tp30) cc_final: 0.6834 (tp30) REVERT: G 389 GLU cc_start: 0.7228 (pt0) cc_final: 0.7027 (pm20) REVERT: G 393 HIS cc_start: 0.7972 (t70) cc_final: 0.7672 (t-170) REVERT: G 396 GLU cc_start: 0.7245 (mt-10) cc_final: 0.6884 (mt-10) REVERT: G 418 LYS cc_start: 0.8256 (OUTLIER) cc_final: 0.7904 (ttpt) REVERT: G 427 LYS cc_start: 0.8761 (tttp) cc_final: 0.8277 (tttp) REVERT: G 429 HIS cc_start: 0.8188 (m170) cc_final: 0.7917 (m170) REVERT: G 450 GLN cc_start: 0.8145 (OUTLIER) cc_final: 0.7542 (mp10) REVERT: G 455 MET cc_start: 0.6250 (mmm) cc_final: 0.6010 (mmm) REVERT: H 28 ILE cc_start: 0.8444 (mt) cc_final: 0.8215 (mm) REVERT: H 38 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7533 (mm-30) REVERT: H 46 MET cc_start: 0.6606 (mtp) cc_final: 0.6039 (mmm) REVERT: H 86 ILE cc_start: 0.8189 (mt) cc_final: 0.7938 (mm) REVERT: H 90 MET cc_start: 0.7548 (mtm) cc_final: 0.7156 (ttm) REVERT: H 100 PHE cc_start: 0.7357 (t80) cc_final: 0.7115 (t80) REVERT: H 117 GLU cc_start: 0.7138 (tp30) cc_final: 0.6657 (tp30) REVERT: H 132 LYS cc_start: 0.8030 (ttmm) cc_final: 0.7700 (ttmm) REVERT: H 136 GLU cc_start: 0.7447 (mm-30) cc_final: 0.7194 (mm-30) REVERT: H 141 GLU cc_start: 0.7527 (tt0) cc_final: 0.6812 (tt0) REVERT: H 146 GLN cc_start: 0.7265 (pt0) cc_final: 0.7026 (pt0) REVERT: H 167 GLU cc_start: 0.6976 (OUTLIER) cc_final: 0.6692 (mm-30) REVERT: H 168 MET cc_start: 0.7590 (mtp) cc_final: 0.7308 (mtp) REVERT: H 178 MET cc_start: 0.7615 (tpp) cc_final: 0.7347 (tpp) REVERT: H 180 GLU cc_start: 0.7000 (tm-30) cc_final: 0.6455 (tm-30) REVERT: H 191 ASP cc_start: 0.7462 (m-30) cc_final: 0.7096 (m-30) REVERT: H 207 ARG cc_start: 0.7923 (ptp-170) cc_final: 0.7367 (ttm110) REVERT: H 209 PHE cc_start: 0.8621 (t80) cc_final: 0.8378 (t80) REVERT: H 218 MET cc_start: 0.7664 (mtp) cc_final: 0.7349 (mtp) REVERT: H 223 LYS cc_start: 0.8107 (pttm) cc_final: 0.7814 (pttp) REVERT: H 224 PHE cc_start: 0.8233 (m-80) cc_final: 0.7993 (m-80) REVERT: H 231 GLU cc_start: 0.7316 (tt0) cc_final: 0.7085 (tt0) REVERT: H 232 LEU cc_start: 0.7980 (mt) cc_final: 0.7764 (mt) REVERT: H 235 ARG cc_start: 0.7238 (mtt-85) cc_final: 0.6985 (mtt-85) REVERT: H 241 THR cc_start: 0.8348 (m) cc_final: 0.7947 (t) REVERT: H 248 ASP cc_start: 0.6850 (m-30) cc_final: 0.6470 (m-30) REVERT: H 267 GLU cc_start: 0.7064 (mt-10) cc_final: 0.6203 (mt-10) REVERT: H 269 LYS cc_start: 0.7653 (mtmt) cc_final: 0.7218 (mtmt) REVERT: H 317 GLU cc_start: 0.7097 (mt-10) cc_final: 0.6760 (mt-10) REVERT: H 329 ASN cc_start: 0.8165 (p0) cc_final: 0.7839 (p0) REVERT: H 376 GLU cc_start: 0.6626 (tp30) cc_final: 0.6088 (tp30) REVERT: H 391 THR cc_start: 0.8703 (m) cc_final: 0.8390 (t) REVERT: H 400 ARG cc_start: 0.7418 (mtm-85) cc_final: 0.6995 (ttm-80) REVERT: H 440 THR cc_start: 0.8648 (m) cc_final: 0.8365 (p) REVERT: H 444 LYS cc_start: 0.8054 (mttp) cc_final: 0.7739 (mttp) REVERT: I 33 LYS cc_start: 0.7902 (mttp) cc_final: 0.7390 (mttp) REVERT: I 34 GLN cc_start: 0.8224 (OUTLIER) cc_final: 0.7366 (tm-30) REVERT: I 37 SER cc_start: 0.8515 (m) cc_final: 0.7635 (p) REVERT: I 42 GLN cc_start: 0.8014 (mm-40) cc_final: 0.7787 (mm-40) REVERT: I 43 GLU cc_start: 0.7531 (mp0) cc_final: 0.6688 (mm-30) REVERT: I 44 ASN cc_start: 0.8290 (t0) cc_final: 0.7657 (t0) REVERT: I 54 GLU cc_start: 0.7157 (mm-30) cc_final: 0.6819 (mm-30) REVERT: I 61 MET cc_start: 0.7827 (mmm) cc_final: 0.7332 (mmm) REVERT: I 99 SER cc_start: 0.8498 (p) cc_final: 0.8288 (m) REVERT: I 137 GLU cc_start: 0.7163 (tt0) cc_final: 0.6586 (tm-30) REVERT: I 138 LEU cc_start: 0.8227 (tp) cc_final: 0.7510 (tp) REVERT: I 139 THR cc_start: 0.8235 (m) cc_final: 0.7634 (t) REVERT: I 141 CYS cc_start: 0.7907 (m) cc_final: 0.7647 (m) REVERT: I 154 ILE cc_start: 0.8106 (mt) cc_final: 0.7880 (tt) REVERT: I 158 ILE cc_start: 0.8727 (mm) cc_final: 0.8061 (mp) REVERT: I 161 LEU cc_start: 0.8125 (mt) cc_final: 0.7889 (mp) REVERT: I 162 LYS cc_start: 0.8137 (ttmt) cc_final: 0.7779 (ttmm) REVERT: I 177 PHE cc_start: 0.8212 (t80) cc_final: 0.8007 (t80) REVERT: I 194 GLU cc_start: 0.7407 (mt-10) cc_final: 0.7051 (mt-10) REVERT: I 201 LYS cc_start: 0.7588 (ttmt) cc_final: 0.7290 (tttt) REVERT: I 207 ASP cc_start: 0.7748 (p0) cc_final: 0.7226 (p0) REVERT: I 209 TYR cc_start: 0.7769 (m-80) cc_final: 0.7341 (m-80) REVERT: I 225 LYS cc_start: 0.7418 (mtpt) cc_final: 0.6945 (ttmm) REVERT: I 244 ASP cc_start: 0.7105 (m-30) cc_final: 0.6827 (m-30) REVERT: I 249 ARG cc_start: 0.6986 (ttm110) cc_final: 0.6700 (mtm-85) REVERT: I 258 SER cc_start: 0.8974 (m) cc_final: 0.8673 (p) REVERT: I 303 GLU cc_start: 0.6802 (mp0) cc_final: 0.6162 (mp0) REVERT: I 352 LEU cc_start: 0.7819 (OUTLIER) cc_final: 0.7521 (mt) REVERT: I 353 ASP cc_start: 0.6669 (m-30) cc_final: 0.5735 (m-30) REVERT: I 356 ASP cc_start: 0.6277 (t0) cc_final: 0.5987 (t70) REVERT: I 359 MET cc_start: 0.7671 (mtm) cc_final: 0.7209 (mtp) REVERT: I 362 ARG cc_start: 0.7324 (ttp80) cc_final: 0.6759 (ttp80) REVERT: I 364 MET cc_start: 0.7253 (mtp) cc_final: 0.5570 (mtp) REVERT: I 369 GLN cc_start: 0.7745 (mp10) cc_final: 0.7507 (mp10) REVERT: I 372 LYS cc_start: 0.8133 (mtpt) cc_final: 0.7849 (mttm) REVERT: I 376 LYS cc_start: 0.8207 (tptt) cc_final: 0.7964 (tptt) REVERT: I 389 GLU cc_start: 0.7465 (pt0) cc_final: 0.7244 (pt0) REVERT: I 392 ASN cc_start: 0.7762 (m-40) cc_final: 0.7289 (m110) REVERT: I 396 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7130 (mt-10) REVERT: I 400 LYS cc_start: 0.8380 (mtpp) cc_final: 0.8166 (mmmm) REVERT: I 405 TYR cc_start: 0.8046 (t80) cc_final: 0.7631 (t80) REVERT: I 422 LYS cc_start: 0.7908 (mmtp) cc_final: 0.7672 (mmtm) REVERT: I 428 GLU cc_start: 0.7039 (pt0) cc_final: 0.6814 (pt0) REVERT: I 432 GLU cc_start: 0.7467 (tt0) cc_final: 0.7153 (tt0) REVERT: I 439 ASP cc_start: 0.7413 (p0) cc_final: 0.7136 (p0) REVERT: I 445 LYS cc_start: 0.7255 (tppt) cc_final: 0.6913 (mtpp) REVERT: J 67 LYS cc_start: 0.8083 (ttmm) cc_final: 0.7750 (ttmm) REVERT: J 83 LYS cc_start: 0.7812 (mtmm) cc_final: 0.7587 (mtmm) REVERT: J 94 LEU cc_start: 0.7863 (mt) cc_final: 0.7517 (mt) REVERT: J 107 GLU cc_start: 0.7152 (mt-10) cc_final: 0.6570 (mt-10) REVERT: J 115 LYS cc_start: 0.8065 (mtmt) cc_final: 0.7730 (mtpt) REVERT: J 132 LYS cc_start: 0.7718 (mttp) cc_final: 0.7307 (mttm) REVERT: J 136 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6658 (mt-10) REVERT: J 141 GLU cc_start: 0.7068 (tt0) cc_final: 0.6611 (tt0) REVERT: J 201 LYS cc_start: 0.8009 (tptm) cc_final: 0.7680 (tmtt) REVERT: J 231 GLU cc_start: 0.6733 (mm-30) cc_final: 0.6213 (mm-30) REVERT: J 234 LYS cc_start: 0.7667 (mtpt) cc_final: 0.7117 (ttmm) REVERT: J 236 LYS cc_start: 0.7919 (mtpt) cc_final: 0.7715 (mtpt) REVERT: J 237 GLU cc_start: 0.7638 (tm-30) cc_final: 0.7437 (tm-30) REVERT: J 251 ASN cc_start: 0.7795 (m-40) cc_final: 0.7399 (m110) REVERT: J 302 HIS cc_start: 0.8036 (p-80) cc_final: 0.7692 (p-80) REVERT: J 314 ARG cc_start: 0.6616 (mmt180) cc_final: 0.5585 (mmt180) REVERT: J 317 GLU cc_start: 0.6184 (mt-10) cc_final: 0.5983 (mt-10) REVERT: J 348 ILE cc_start: 0.8165 (tp) cc_final: 0.7055 (tp) REVERT: J 349 ASP cc_start: 0.7886 (p0) cc_final: 0.7565 (p0) REVERT: J 352 ASP cc_start: 0.7184 (m-30) cc_final: 0.6652 (m-30) REVERT: J 375 CYS cc_start: 0.7653 (m) cc_final: 0.7289 (p) REVERT: J 377 GLU cc_start: 0.6633 (mm-30) cc_final: 0.6397 (mm-30) REVERT: J 441 GLN cc_start: 0.7400 (mm110) cc_final: 0.7136 (mp10) REVERT: J 445 GLU cc_start: 0.6865 (tm-30) cc_final: 0.6564 (tm-30) REVERT: J 446 TYR cc_start: 0.6698 (m-80) cc_final: 0.6101 (m-80) REVERT: Q 27 PHE cc_start: 0.8205 (m-80) cc_final: 0.7683 (m-80) REVERT: Q 37 LYS cc_start: 0.7545 (OUTLIER) cc_final: 0.7255 (mttp) REVERT: Q 61 LEU cc_start: 0.8784 (mt) cc_final: 0.8451 (mm) REVERT: Q 62 THR cc_start: 0.8967 (m) cc_final: 0.8408 (t) REVERT: Q 66 LEU cc_start: 0.8751 (mt) cc_final: 0.8440 (mt) REVERT: R 38 SER cc_start: 0.8247 (m) cc_final: 0.7867 (t) REVERT: R 62 MET cc_start: 0.7561 (mmm) cc_final: 0.7227 (mmm) REVERT: R 65 PHE cc_start: 0.8809 (t80) cc_final: 0.8330 (t80) REVERT: R 69 ILE cc_start: 0.8463 (OUTLIER) cc_final: 0.8256 (mt) REVERT: T 48 VAL cc_start: 0.8610 (t) cc_final: 0.8276 (p) REVERT: T 57 LYS cc_start: 0.8301 (mmmt) cc_final: 0.7763 (mmmt) REVERT: T 61 ILE cc_start: 0.8742 (mt) cc_final: 0.8507 (mt) REVERT: T 71 GLU cc_start: 0.7595 (mt-10) cc_final: 0.7363 (mt-10) REVERT: T 76 GLU cc_start: 0.6627 (tp30) cc_final: 0.6121 (tp30) REVERT: T 79 ARG cc_start: 0.7819 (mtm110) cc_final: 0.7149 (mtm110) REVERT: T 95 GLN cc_start: 0.8170 (tt0) cc_final: 0.7824 (tt0) REVERT: T 105 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7183 (mm-30) REVERT: T 108 LYS cc_start: 0.8359 (ttmm) cc_final: 0.8087 (ttmm) REVERT: T 111 VAL cc_start: 0.8686 (t) cc_final: 0.8333 (t) REVERT: T 112 SER cc_start: 0.8535 (t) cc_final: 0.8145 (p) REVERT: T 115 THR cc_start: 0.8386 (t) cc_final: 0.8114 (p) REVERT: T 119 THR cc_start: 0.8154 (p) cc_final: 0.7940 (p) REVERT: T 122 THR cc_start: 0.8467 (m) cc_final: 0.8265 (p) REVERT: U 67 PHE cc_start: 0.8583 (t80) cc_final: 0.8330 (t80) REVERT: U 68 GLN cc_start: 0.8699 (tt0) cc_final: 0.8478 (tt0) REVERT: U 71 VAL cc_start: 0.9067 (t) cc_final: 0.8797 (p) REVERT: U 97 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7530 (mt-10) REVERT: U 109 LEU cc_start: 0.8611 (mp) cc_final: 0.7989 (mt) REVERT: V 31 LYS cc_start: 0.8217 (tttt) cc_final: 0.7968 (ttpp) REVERT: V 67 ARG cc_start: 0.7687 (ttm-80) cc_final: 0.7466 (ttm-80) REVERT: V 92 ARG cc_start: 0.8434 (mtp85) cc_final: 0.8217 (mtp85) REVERT: W 56 LYS cc_start: 0.8024 (mttp) cc_final: 0.7775 (tttp) REVERT: W 65 LEU cc_start: 0.7910 (tp) cc_final: 0.7704 (tp) REVERT: W 83 ARG cc_start: 0.7301 (mtp85) cc_final: 0.7062 (mtp85) REVERT: W 108 ASN cc_start: 0.8068 (t0) cc_final: 0.7841 (t0) REVERT: W 122 LYS cc_start: 0.8183 (ptpt) cc_final: 0.7824 (ptpt) REVERT: W 125 GLN cc_start: 0.7930 (mt0) cc_final: 0.7615 (mt0) REVERT: W 129 ARG cc_start: 0.7787 (ttt180) cc_final: 0.7468 (ttt180) REVERT: X 59 LYS cc_start: 0.7929 (tptm) cc_final: 0.7629 (tttm) REVERT: X 65 VAL cc_start: 0.8450 (t) cc_final: 0.8234 (p) REVERT: X 66 ILE cc_start: 0.8528 (mt) cc_final: 0.8327 (mm) REVERT: X 92 ARG cc_start: 0.7167 (mtp-110) cc_final: 0.6958 (mtp-110) REVERT: X 93 GLN cc_start: 0.7599 (mm-40) cc_final: 0.7280 (mm110) outliers start: 90 outliers final: 50 residues processed: 1569 average time/residue: 0.2832 time to fit residues: 692.9841 Evaluate side-chains 1552 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 1494 time to evaluate : 1.441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 631 THR Chi-restraints excluded: chain A residue 873 MET Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 2101 LEU Chi-restraints excluded: chain A residue 2138 SER Chi-restraints excluded: chain A residue 2186 LEU Chi-restraints excluded: chain C residue 89 LEU Chi-restraints excluded: chain C residue 145 CYS Chi-restraints excluded: chain C residue 365 LEU Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 422 LYS Chi-restraints excluded: chain E residue 445 LYS Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 365 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain G residue 428 GLU Chi-restraints excluded: chain G residue 450 GLN Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 167 GLU Chi-restraints excluded: chain H residue 262 SER Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 385 ASP Chi-restraints excluded: chain H residue 425 ASP Chi-restraints excluded: chain I residue 29 SER Chi-restraints excluded: chain I residue 34 GLN Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 287 ILE Chi-restraints excluded: chain I residue 323 ILE Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 399 THR Chi-restraints excluded: chain I residue 435 GLU Chi-restraints excluded: chain J residue 28 ILE Chi-restraints excluded: chain J residue 177 LYS Chi-restraints excluded: chain J residue 182 LEU Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain J residue 439 SER Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 55 SER Chi-restraints excluded: chain R residue 56 SER Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 115 LEU Chi-restraints excluded: chain S residue 116 LEU Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain U residue 65 LEU Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 124 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 171 optimal weight: 0.9980 chunk 346 optimal weight: 0.0970 chunk 182 optimal weight: 0.9980 chunk 133 optimal weight: 5.9990 chunk 18 optimal weight: 4.9990 chunk 433 optimal weight: 1.9990 chunk 474 optimal weight: 7.9990 chunk 428 optimal weight: 1.9990 chunk 251 optimal weight: 0.8980 chunk 339 optimal weight: 1.9990 chunk 90 optimal weight: 4.9990 overall best weight: 0.9980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 732 HIS A 892 ASN ** A 936 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1991 HIS C 106 GLN ** C 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 369 ASN E 181 GLN E 316 HIS E 348 HIS G 280 ASN ** G 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 ASN G 450 GLN H 78 GLN H 251 ASN ** I 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 49 HIS T 84 ASN V 93 GLN W 55 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.111339 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3159 r_free = 0.3159 target = 0.094123 restraints weight = 76974.862| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3207 r_free = 0.3207 target = 0.097064 restraints weight = 36115.003| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3238 r_free = 0.3238 target = 0.098968 restraints weight = 20483.709| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 52)----------------| | r_work = 0.3259 r_free = 0.3259 target = 0.100223 restraints weight = 13378.056| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3272 r_free = 0.3272 target = 0.101028 restraints weight = 9827.746| |-----------------------------------------------------------------------------| r_work (final): 0.3260 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7410 moved from start: 0.2438 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 42955 Z= 0.171 Angle : 0.594 8.853 58950 Z= 0.314 Chirality : 0.044 0.302 6717 Planarity : 0.004 0.095 6773 Dihedral : 20.449 176.014 7662 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 9.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Rotamer: Outliers : 2.45 % Allowed : 15.41 % Favored : 82.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.65 (0.12), residues: 4640 helix: 1.75 (0.11), residues: 2322 sheet: 0.65 (0.19), residues: 683 loop : 0.49 (0.15), residues: 1635 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG H 416 TYR 0.028 0.002 TYR T 83 PHE 0.015 0.001 PHE U 78 TRP 0.011 0.001 TRP A 712 HIS 0.008 0.001 HIS I 348 Details of bonding type rmsd/Z covalent geometry : bond 0.00352 / 0.17 (42947) covalent geometry : angle 0.59408 / 0.31 (58941) hydrogen bonds : bond 0.04159 / 2.80 ( 2042) hydrogen bonds : angle 3.89235 / 2.79 ( 5640) metal coordination : bond 0.01148 / 0.40 ( 8) metal coordination : angle 1.50131 / 0.80 ( 9) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1645 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 1546 time to evaluate : 1.353 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 627 ASP cc_start: 0.7153 (t70) cc_final: 0.6917 (t0) REVERT: A 634 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7378 (mm-30) REVERT: A 636 LYS cc_start: 0.8491 (mttt) cc_final: 0.7893 (ttmm) REVERT: A 653 THR cc_start: 0.8570 (m) cc_final: 0.8161 (p) REVERT: A 660 LEU cc_start: 0.8546 (mp) cc_final: 0.8104 (mt) REVERT: A 664 LYS cc_start: 0.8162 (mmmt) cc_final: 0.7284 (tptp) REVERT: A 667 TRP cc_start: 0.7331 (m100) cc_final: 0.7034 (m-10) REVERT: A 682 TRP cc_start: 0.8560 (t-100) cc_final: 0.8159 (t-100) REVERT: A 683 GLU cc_start: 0.8365 (tt0) cc_final: 0.7908 (tm-30) REVERT: A 686 LEU cc_start: 0.8762 (mt) cc_final: 0.8481 (mm) REVERT: A 744 ILE cc_start: 0.8545 (mt) cc_final: 0.8271 (mp) REVERT: A 747 GLU cc_start: 0.7227 (mm-30) cc_final: 0.6329 (mm-30) REVERT: A 752 LYS cc_start: 0.8052 (pttp) cc_final: 0.7630 (ptmm) REVERT: A 753 ASN cc_start: 0.8057 (t0) cc_final: 0.7428 (t0) REVERT: A 758 ARG cc_start: 0.6872 (ttm170) cc_final: 0.6546 (ttm110) REVERT: A 785 LEU cc_start: 0.8405 (tp) cc_final: 0.8021 (tp) REVERT: A 787 SER cc_start: 0.8072 (m) cc_final: 0.7742 (p) REVERT: A 804 LYS cc_start: 0.8478 (tttt) cc_final: 0.7850 (ttpp) REVERT: A 805 GLU cc_start: 0.8543 (tp30) cc_final: 0.8323 (tp30) REVERT: A 825 LEU cc_start: 0.8373 (tp) cc_final: 0.8035 (tp) REVERT: A 827 LYS cc_start: 0.8622 (mtpt) cc_final: 0.8331 (mmmm) REVERT: A 863 LYS cc_start: 0.8091 (tptp) cc_final: 0.7454 (tmtt) REVERT: A 866 ARG cc_start: 0.7444 (mmm160) cc_final: 0.7168 (mmm-85) REVERT: A 867 CYS cc_start: 0.7540 (m) cc_final: 0.6621 (m) REVERT: A 939 GLN cc_start: 0.7709 (mm-40) cc_final: 0.7256 (mt0) REVERT: A 943 MET cc_start: 0.7978 (mmm) cc_final: 0.7415 (mmm) REVERT: A 945 ARG cc_start: 0.7190 (ptp90) cc_final: 0.6824 (ptp90) REVERT: A 971 ARG cc_start: 0.7694 (mtt90) cc_final: 0.7477 (mtt90) REVERT: A 973 VAL cc_start: 0.8421 (m) cc_final: 0.8043 (p) REVERT: A 1893 ARG cc_start: 0.7324 (mtt180) cc_final: 0.6969 (mtt180) REVERT: A 1936 ILE cc_start: 0.8369 (mm) cc_final: 0.8018 (mm) REVERT: A 1944 SER cc_start: 0.7783 (p) cc_final: 0.7267 (t) REVERT: A 1953 GLU cc_start: 0.7529 (mm-30) cc_final: 0.6971 (mm-30) REVERT: A 1956 HIS cc_start: 0.7513 (t70) cc_final: 0.7289 (t-90) REVERT: A 1957 ARG cc_start: 0.7826 (mtp180) cc_final: 0.7471 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7491 (tp40) cc_final: 0.7124 (tp40) REVERT: A 1967 ASP cc_start: 0.7284 (m-30) cc_final: 0.7013 (m-30) REVERT: A 1991 HIS cc_start: 0.7887 (t-170) cc_final: 0.6730 (t70) REVERT: A 2002 ARG cc_start: 0.8113 (mtm110) cc_final: 0.7481 (mtm-85) REVERT: A 2008 GLU cc_start: 0.7166 (mt-10) cc_final: 0.6811 (mt-10) REVERT: A 2013 GLU cc_start: 0.7036 (tp30) cc_final: 0.6804 (tt0) REVERT: A 2023 ARG cc_start: 0.7372 (mmm160) cc_final: 0.6717 (mmm160) REVERT: A 2026 CYS cc_start: 0.7701 (m) cc_final: 0.7208 (p) REVERT: A 2030 THR cc_start: 0.6998 (t) cc_final: 0.6027 (p) REVERT: A 2062 VAL cc_start: 0.7888 (t) cc_final: 0.7431 (m) REVERT: A 2063 LEU cc_start: 0.8356 (mt) cc_final: 0.8058 (mt) REVERT: A 2071 MET cc_start: 0.6180 (tpp) cc_final: 0.5730 (tpp) REVERT: A 2079 LEU cc_start: 0.8036 (mt) cc_final: 0.7765 (mt) REVERT: A 2086 TYR cc_start: 0.7453 (p90) cc_final: 0.6208 (p90) REVERT: A 2092 SER cc_start: 0.8292 (m) cc_final: 0.7724 (p) REVERT: A 2113 CYS cc_start: 0.7561 (m) cc_final: 0.7178 (m) REVERT: A 2134 VAL cc_start: 0.8338 (t) cc_final: 0.8068 (p) REVERT: A 2159 ARG cc_start: 0.6930 (mtp85) cc_final: 0.6661 (mtp85) REVERT: A 2160 ASP cc_start: 0.7066 (p0) cc_final: 0.6863 (p0) REVERT: A 2163 ILE cc_start: 0.7839 (mm) cc_final: 0.7626 (mm) REVERT: A 2165 ARG cc_start: 0.7690 (ttm-80) cc_final: 0.7233 (mtp85) REVERT: A 2168 SER cc_start: 0.7943 (m) cc_final: 0.7082 (p) REVERT: B 133 MET cc_start: 0.5673 (mmt) cc_final: 0.5433 (mmt) REVERT: C 40 PHE cc_start: 0.7584 (m-80) cc_final: 0.7229 (m-80) REVERT: C 72 ARG cc_start: 0.8027 (tpp80) cc_final: 0.7532 (tpp80) REVERT: C 76 ASP cc_start: 0.8172 (m-30) cc_final: 0.7752 (m-30) REVERT: C 88 PHE cc_start: 0.7519 (m-80) cc_final: 0.6976 (m-80) REVERT: C 108 SER cc_start: 0.7939 (m) cc_final: 0.7581 (t) REVERT: C 109 MET cc_start: 0.7740 (mmm) cc_final: 0.7142 (mmm) REVERT: C 115 GLU cc_start: 0.7184 (mp0) cc_final: 0.6674 (mp0) REVERT: C 142 GLU cc_start: 0.7177 (mm-30) cc_final: 0.6854 (mp0) REVERT: C 273 GLU cc_start: 0.7971 (mp0) cc_final: 0.7626 (pm20) REVERT: C 274 ARG cc_start: 0.7713 (mmm-85) cc_final: 0.6718 (mtp85) REVERT: C 291 GLU cc_start: 0.5368 (mt-10) cc_final: 0.5117 (mt-10) REVERT: C 302 ILE cc_start: 0.8071 (mt) cc_final: 0.7684 (mm) REVERT: C 303 GLN cc_start: 0.7264 (mt0) cc_final: 0.7052 (mt0) REVERT: C 336 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6678 (mm-30) REVERT: C 341 THR cc_start: 0.8078 (t) cc_final: 0.7722 (p) REVERT: D 84 PHE cc_start: 0.8117 (t80) cc_final: 0.7695 (t80) REVERT: D 126 TYR cc_start: 0.7128 (m-80) cc_final: 0.6772 (m-10) REVERT: E 37 SER cc_start: 0.8232 (m) cc_final: 0.7664 (p) REVERT: E 60 LYS cc_start: 0.7842 (mtpp) cc_final: 0.7491 (ttpp) REVERT: E 61 MET cc_start: 0.7538 (mpp) cc_final: 0.7123 (mpp) REVERT: E 94 CYS cc_start: 0.7246 (t) cc_final: 0.6923 (t) REVERT: E 110 GLU cc_start: 0.7346 (tp30) cc_final: 0.7049 (tp30) REVERT: E 120 ILE cc_start: 0.8138 (mt) cc_final: 0.7895 (mt) REVERT: E 181 GLN cc_start: 0.7936 (mt0) cc_final: 0.7728 (mt0) REVERT: E 182 LYS cc_start: 0.8196 (mtmt) cc_final: 0.7879 (mtpp) REVERT: E 201 LYS cc_start: 0.7999 (tptm) cc_final: 0.7478 (tptm) REVERT: E 221 VAL cc_start: 0.8565 (t) cc_final: 0.8354 (p) REVERT: E 229 HIS cc_start: 0.8086 (t70) cc_final: 0.7579 (t70) REVERT: E 265 LYS cc_start: 0.7267 (mtmm) cc_final: 0.7035 (mtmm) REVERT: E 281 LYS cc_start: 0.7847 (mttt) cc_final: 0.7552 (mmtp) REVERT: E 298 VAL cc_start: 0.8141 (t) cc_final: 0.7840 (m) REVERT: E 346 SER cc_start: 0.8525 (m) cc_final: 0.8100 (t) REVERT: E 348 HIS cc_start: 0.7302 (m90) cc_final: 0.6993 (m90) REVERT: E 350 ILE cc_start: 0.8064 (mt) cc_final: 0.7777 (mp) REVERT: E 370 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7388 (mt-10) REVERT: E 372 LYS cc_start: 0.8422 (mtpt) cc_final: 0.8202 (ttmm) REVERT: E 388 GLU cc_start: 0.7605 (tp30) cc_final: 0.7308 (tm-30) REVERT: E 392 ASN cc_start: 0.7995 (m-40) cc_final: 0.7243 (t0) REVERT: E 400 LYS cc_start: 0.7808 (OUTLIER) cc_final: 0.7354 (ptpp) REVERT: E 404 ARG cc_start: 0.7278 (mtp180) cc_final: 0.7042 (mtp180) REVERT: E 428 GLU cc_start: 0.7650 (pt0) cc_final: 0.7300 (mt-10) REVERT: E 429 HIS cc_start: 0.8717 (m170) cc_final: 0.8444 (m90) REVERT: E 431 GLU cc_start: 0.7019 (mt-10) cc_final: 0.6323 (mm-30) REVERT: E 432 GLU cc_start: 0.7171 (tt0) cc_final: 0.6415 (tp30) REVERT: E 441 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8022 (mtmm) REVERT: F 18 ARG cc_start: 0.7273 (mmm-85) cc_final: 0.6917 (mmm-85) REVERT: F 21 ARG cc_start: 0.7994 (mtm110) cc_final: 0.7710 (mtm-85) REVERT: F 22 ILE cc_start: 0.8027 (mt) cc_final: 0.7702 (mm) REVERT: F 38 GLU cc_start: 0.7605 (mm-30) cc_final: 0.7370 (mm-30) REVERT: F 61 GLU cc_start: 0.7781 (mm-30) cc_final: 0.7427 (tp30) REVERT: F 101 THR cc_start: 0.7913 (m) cc_final: 0.7589 (t) REVERT: F 106 SER cc_start: 0.8236 (m) cc_final: 0.7600 (p) REVERT: F 107 GLU cc_start: 0.7057 (mt-10) cc_final: 0.6720 (mt-10) REVERT: F 116 THR cc_start: 0.7612 (p) cc_final: 0.7028 (t) REVERT: F 123 PHE cc_start: 0.7492 (m-10) cc_final: 0.7268 (m-80) REVERT: F 139 GLU cc_start: 0.7137 (tt0) cc_final: 0.6868 (tt0) REVERT: F 141 GLU cc_start: 0.6642 (tt0) cc_final: 0.6343 (tt0) REVERT: F 142 VAL cc_start: 0.8305 (t) cc_final: 0.7975 (m) REVERT: F 149 ARG cc_start: 0.6959 (tmm-80) cc_final: 0.6331 (ptp-170) REVERT: F 157 LYS cc_start: 0.8329 (mttp) cc_final: 0.8052 (mmmt) REVERT: F 160 LYS cc_start: 0.7637 (ttpt) cc_final: 0.7396 (mmmt) REVERT: F 168 MET cc_start: 0.6822 (mtp) cc_final: 0.6533 (ttp) REVERT: F 178 MET cc_start: 0.7994 (tpp) cc_final: 0.7764 (tpp) REVERT: F 180 GLU cc_start: 0.7496 (tm-30) cc_final: 0.7151 (tm-30) REVERT: F 186 LYS cc_start: 0.8056 (mtpp) cc_final: 0.7526 (mtpp) REVERT: F 211 ARG cc_start: 0.7208 (mtm180) cc_final: 0.6789 (mtm180) REVERT: F 234 LYS cc_start: 0.7774 (mttt) cc_final: 0.7478 (mttt) REVERT: F 236 LYS cc_start: 0.7734 (mmtp) cc_final: 0.7445 (mmtp) REVERT: F 269 LYS cc_start: 0.7603 (mmtp) cc_final: 0.7160 (mmtp) REVERT: F 279 LYS cc_start: 0.7880 (tppp) cc_final: 0.7467 (tptm) REVERT: F 284 ARG cc_start: 0.7434 (ttp80) cc_final: 0.7074 (ttp80) REVERT: F 288 LYS cc_start: 0.7954 (ttpp) cc_final: 0.7458 (ttpp) REVERT: F 308 SER cc_start: 0.8014 (m) cc_final: 0.7527 (t) REVERT: F 317 GLU cc_start: 0.7292 (mt-10) cc_final: 0.6968 (mt-10) REVERT: F 333 THR cc_start: 0.7561 (m) cc_final: 0.7042 (p) REVERT: F 336 ARG cc_start: 0.7971 (mtp180) cc_final: 0.7748 (mtp180) REVERT: F 366 ASP cc_start: 0.6974 (m-30) cc_final: 0.6550 (m-30) REVERT: F 368 LYS cc_start: 0.8671 (ttmt) cc_final: 0.8451 (ttmm) REVERT: F 369 GLN cc_start: 0.7819 (tp40) cc_final: 0.7436 (tp40) REVERT: F 379 ASP cc_start: 0.7149 (t0) cc_final: 0.6926 (t0) REVERT: F 382 MET cc_start: 0.6944 (ttm) cc_final: 0.6724 (ttm) REVERT: F 389 VAL cc_start: 0.8245 (t) cc_final: 0.7941 (p) REVERT: F 391 THR cc_start: 0.7929 (m) cc_final: 0.7551 (p) REVERT: F 427 LYS cc_start: 0.8072 (mmtt) cc_final: 0.7730 (mmtt) REVERT: G 19 SER cc_start: 0.8487 (m) cc_final: 0.8280 (m) REVERT: G 22 LYS cc_start: 0.7996 (mmtm) cc_final: 0.7691 (mmtm) REVERT: G 44 ASN cc_start: 0.8068 (t0) cc_final: 0.7800 (t0) REVERT: G 64 ARG cc_start: 0.7239 (mmt90) cc_final: 0.6894 (mmt90) REVERT: G 86 GLU cc_start: 0.7616 (mm-30) cc_final: 0.7402 (tp30) REVERT: G 89 SER cc_start: 0.7917 (m) cc_final: 0.7442 (p) REVERT: G 105 GLU cc_start: 0.7306 (mt-10) cc_final: 0.7073 (mt-10) REVERT: G 110 GLU cc_start: 0.7465 (tp30) cc_final: 0.6868 (tp30) REVERT: G 114 GLU cc_start: 0.7371 (mt-10) cc_final: 0.7122 (mt-10) REVERT: G 168 LYS cc_start: 0.8206 (tttm) cc_final: 0.7789 (tttm) REVERT: G 171 LYS cc_start: 0.8140 (mtpt) cc_final: 0.7664 (mtpt) REVERT: G 173 ASP cc_start: 0.8273 (t70) cc_final: 0.7971 (t70) REVERT: G 176 ILE cc_start: 0.7545 (mt) cc_final: 0.7117 (tp) REVERT: G 186 GLU cc_start: 0.7075 (mt-10) cc_final: 0.6633 (mt-10) REVERT: G 189 ASP cc_start: 0.7863 (m-30) cc_final: 0.7394 (m-30) REVERT: G 190 VAL cc_start: 0.7861 (t) cc_final: 0.7573 (p) REVERT: G 203 GLN cc_start: 0.7669 (pt0) cc_final: 0.7282 (tt0) REVERT: G 212 GLU cc_start: 0.7065 (mm-30) cc_final: 0.6571 (mm-30) REVERT: G 215 LEU cc_start: 0.8142 (tp) cc_final: 0.7743 (tp) REVERT: G 219 GLU cc_start: 0.6274 (tp30) cc_final: 0.5955 (tp30) REVERT: G 225 LYS cc_start: 0.7875 (mmpt) cc_final: 0.7556 (mmpt) REVERT: G 230 LYS cc_start: 0.8218 (mttp) cc_final: 0.7992 (mttt) REVERT: G 232 LYS cc_start: 0.8063 (mttt) cc_final: 0.7778 (mtmm) REVERT: G 235 ILE cc_start: 0.8376 (mp) cc_final: 0.8003 (mm) REVERT: G 244 ASP cc_start: 0.7284 (m-30) cc_final: 0.6835 (m-30) REVERT: G 259 MET cc_start: 0.6961 (mmt) cc_final: 0.6701 (mmt) REVERT: G 268 LYS cc_start: 0.7707 (mttt) cc_final: 0.7463 (mtmt) REVERT: G 274 LYS cc_start: 0.7990 (tttp) cc_final: 0.7300 (tttp) REVERT: G 278 GLU cc_start: 0.7167 (mt-10) cc_final: 0.6811 (mt-10) REVERT: G 311 CYS cc_start: 0.8233 (m) cc_final: 0.7757 (m) REVERT: G 339 ARG cc_start: 0.8169 (mtp85) cc_final: 0.7775 (mtp85) REVERT: G 346 SER cc_start: 0.8000 (m) cc_final: 0.7572 (p) REVERT: G 376 LYS cc_start: 0.8193 (tptp) cc_final: 0.7949 (tptp) REVERT: G 381 THR cc_start: 0.7904 (m) cc_final: 0.7600 (p) REVERT: G 388 GLU cc_start: 0.7795 (tp30) cc_final: 0.6846 (tp30) REVERT: G 393 HIS cc_start: 0.7952 (t70) cc_final: 0.7641 (t-170) REVERT: G 396 GLU cc_start: 0.7230 (mt-10) cc_final: 0.6872 (mt-10) REVERT: G 418 LYS cc_start: 0.8269 (OUTLIER) cc_final: 0.7982 (ttpt) REVERT: G 426 GLU cc_start: 0.7652 (mm-30) cc_final: 0.7177 (mm-30) REVERT: G 427 LYS cc_start: 0.8712 (tttp) cc_final: 0.8274 (tttp) REVERT: G 429 HIS cc_start: 0.8215 (m170) cc_final: 0.7897 (m170) REVERT: G 450 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7759 (mp10) REVERT: G 455 MET cc_start: 0.6286 (mmm) cc_final: 0.6049 (mmm) REVERT: H 38 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7441 (mm-30) REVERT: H 46 MET cc_start: 0.6597 (mtp) cc_final: 0.6013 (mmm) REVERT: H 90 MET cc_start: 0.7519 (mtm) cc_final: 0.7262 (mtm) REVERT: H 100 PHE cc_start: 0.7392 (t80) cc_final: 0.7178 (t80) REVERT: H 132 LYS cc_start: 0.8004 (ttmm) cc_final: 0.7650 (ttmm) REVERT: H 141 GLU cc_start: 0.7726 (tt0) cc_final: 0.7102 (tt0) REVERT: H 146 GLN cc_start: 0.7274 (pt0) cc_final: 0.7067 (pt0) REVERT: H 167 GLU cc_start: 0.6950 (mt-10) cc_final: 0.6675 (mm-30) REVERT: H 168 MET cc_start: 0.7636 (mtp) cc_final: 0.7344 (mtp) REVERT: H 178 MET cc_start: 0.7624 (tpp) cc_final: 0.7239 (tpp) REVERT: H 180 GLU cc_start: 0.6910 (tm-30) cc_final: 0.6341 (tm-30) REVERT: H 182 LEU cc_start: 0.8558 (mt) cc_final: 0.8217 (mm) REVERT: H 191 ASP cc_start: 0.7504 (m-30) cc_final: 0.7072 (m-30) REVERT: H 207 ARG cc_start: 0.7951 (ptp-170) cc_final: 0.7285 (ttp-110) REVERT: H 218 MET cc_start: 0.7676 (mtp) cc_final: 0.7374 (mtp) REVERT: H 223 LYS cc_start: 0.8136 (pttm) cc_final: 0.7859 (pttp) REVERT: H 224 PHE cc_start: 0.8245 (m-80) cc_final: 0.7889 (m-80) REVERT: H 231 GLU cc_start: 0.7403 (tt0) cc_final: 0.7127 (tt0) REVERT: H 235 ARG cc_start: 0.7217 (mtt-85) cc_final: 0.6998 (mtt-85) REVERT: H 241 THR cc_start: 0.8379 (m) cc_final: 0.7899 (t) REVERT: H 248 ASP cc_start: 0.6877 (m-30) cc_final: 0.6550 (m-30) REVERT: H 267 GLU cc_start: 0.7078 (mt-10) cc_final: 0.6092 (mt-10) REVERT: H 269 LYS cc_start: 0.7659 (mtmt) cc_final: 0.7216 (mtmt) REVERT: H 317 GLU cc_start: 0.7091 (mt-10) cc_final: 0.6800 (mt-10) REVERT: H 326 MET cc_start: 0.7506 (mtm) cc_final: 0.7267 (mtm) REVERT: H 329 ASN cc_start: 0.8217 (p0) cc_final: 0.7807 (p0) REVERT: H 376 GLU cc_start: 0.6595 (tp30) cc_final: 0.6056 (tp30) REVERT: H 391 THR cc_start: 0.8730 (m) cc_final: 0.8406 (t) REVERT: H 400 ARG cc_start: 0.7435 (mtm-85) cc_final: 0.6965 (ttm-80) REVERT: H 440 THR cc_start: 0.8684 (m) cc_final: 0.8344 (p) REVERT: H 444 LYS cc_start: 0.8062 (mttp) cc_final: 0.7739 (mttp) REVERT: I 33 LYS cc_start: 0.7933 (mttp) cc_final: 0.7724 (mttp) REVERT: I 37 SER cc_start: 0.8540 (m) cc_final: 0.7709 (p) REVERT: I 44 ASN cc_start: 0.8282 (t0) cc_final: 0.7924 (t0) REVERT: I 54 GLU cc_start: 0.7091 (mm-30) cc_final: 0.6793 (mm-30) REVERT: I 61 MET cc_start: 0.7837 (mmm) cc_final: 0.7282 (mmm) REVERT: I 89 SER cc_start: 0.8367 (m) cc_final: 0.8072 (p) REVERT: I 99 SER cc_start: 0.8451 (p) cc_final: 0.8221 (m) REVERT: I 100 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7261 (mt-10) REVERT: I 126 GLU cc_start: 0.6585 (tt0) cc_final: 0.6251 (tt0) REVERT: I 138 LEU cc_start: 0.8246 (tp) cc_final: 0.7997 (tp) REVERT: I 141 CYS cc_start: 0.7986 (m) cc_final: 0.7747 (m) REVERT: I 154 ILE cc_start: 0.8149 (mt) cc_final: 0.7857 (tt) REVERT: I 158 ILE cc_start: 0.8725 (mm) cc_final: 0.8304 (mp) REVERT: I 161 LEU cc_start: 0.8138 (mt) cc_final: 0.7910 (mp) REVERT: I 162 LYS cc_start: 0.8162 (ttmt) cc_final: 0.7782 (ttmm) REVERT: I 186 GLU cc_start: 0.7057 (mm-30) cc_final: 0.6817 (mm-30) REVERT: I 201 LYS cc_start: 0.7555 (ttmt) cc_final: 0.7323 (tttt) REVERT: I 207 ASP cc_start: 0.7751 (p0) cc_final: 0.7268 (p0) REVERT: I 209 TYR cc_start: 0.7834 (m-80) cc_final: 0.7423 (m-80) REVERT: I 225 LYS cc_start: 0.7431 (mtpt) cc_final: 0.6959 (ttmm) REVERT: I 237 ASP cc_start: 0.7681 (OUTLIER) cc_final: 0.7479 (t0) REVERT: I 244 ASP cc_start: 0.7138 (m-30) cc_final: 0.6840 (m-30) REVERT: I 249 ARG cc_start: 0.6984 (ttm110) cc_final: 0.6601 (mtm-85) REVERT: I 258 SER cc_start: 0.8956 (m) cc_final: 0.8691 (p) REVERT: I 260 MET cc_start: 0.7435 (mtt) cc_final: 0.7229 (mtt) REVERT: I 303 GLU cc_start: 0.6776 (mp0) cc_final: 0.6255 (mp0) REVERT: I 352 LEU cc_start: 0.7843 (OUTLIER) cc_final: 0.7531 (mt) REVERT: I 353 ASP cc_start: 0.6699 (m-30) cc_final: 0.5675 (m-30) REVERT: I 356 ASP cc_start: 0.6299 (t0) cc_final: 0.5953 (t70) REVERT: I 359 MET cc_start: 0.7693 (mtm) cc_final: 0.7249 (mtp) REVERT: I 362 ARG cc_start: 0.7248 (ttp80) cc_final: 0.6768 (ttp80) REVERT: I 372 LYS cc_start: 0.8102 (mtpt) cc_final: 0.7864 (mttm) REVERT: I 388 GLU cc_start: 0.6990 (tp30) cc_final: 0.6504 (tp30) REVERT: I 392 ASN cc_start: 0.7813 (m-40) cc_final: 0.7284 (m110) REVERT: I 396 GLU cc_start: 0.7487 (mt-10) cc_final: 0.7089 (mt-10) REVERT: I 400 LYS cc_start: 0.8358 (mtpp) cc_final: 0.8149 (mmmm) REVERT: I 405 TYR cc_start: 0.8096 (t80) cc_final: 0.7639 (t80) REVERT: I 422 LYS cc_start: 0.7941 (mmtp) cc_final: 0.7684 (mmtm) REVERT: I 428 GLU cc_start: 0.7185 (pt0) cc_final: 0.6972 (pt0) REVERT: I 432 GLU cc_start: 0.7498 (tt0) cc_final: 0.7167 (tt0) REVERT: I 439 ASP cc_start: 0.7483 (p0) cc_final: 0.7175 (p0) REVERT: I 445 LYS cc_start: 0.7264 (tppt) cc_final: 0.6919 (mtpp) REVERT: J 67 LYS cc_start: 0.8091 (ttmm) cc_final: 0.7802 (ttmm) REVERT: J 86 ILE cc_start: 0.7615 (mm) cc_final: 0.7301 (mt) REVERT: J 94 LEU cc_start: 0.7885 (mt) cc_final: 0.7536 (mt) REVERT: J 107 GLU cc_start: 0.7208 (mt-10) cc_final: 0.6692 (mt-10) REVERT: J 115 LYS cc_start: 0.8084 (mtmt) cc_final: 0.7717 (mtpt) REVERT: J 132 LYS cc_start: 0.7694 (mttp) cc_final: 0.7253 (mttm) REVERT: J 136 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6609 (mt-10) REVERT: J 141 GLU cc_start: 0.7058 (tt0) cc_final: 0.6602 (tt0) REVERT: J 169 GLU cc_start: 0.7055 (pp20) cc_final: 0.6822 (pp20) REVERT: J 194 THR cc_start: 0.6776 (t) cc_final: 0.6523 (p) REVERT: J 201 LYS cc_start: 0.8055 (tptm) cc_final: 0.7453 (tttt) REVERT: J 234 LYS cc_start: 0.7670 (mtpt) cc_final: 0.7154 (ttmm) REVERT: J 236 LYS cc_start: 0.7952 (mtpt) cc_final: 0.7696 (mtpt) REVERT: J 251 ASN cc_start: 0.7837 (m-40) cc_final: 0.7431 (m110) REVERT: J 255 GLN cc_start: 0.8423 (mm110) cc_final: 0.8011 (mm110) REVERT: J 269 LYS cc_start: 0.7057 (mmtp) cc_final: 0.6758 (mmtp) REVERT: J 305 ASP cc_start: 0.7869 (p0) cc_final: 0.7499 (p0) REVERT: J 314 ARG cc_start: 0.6544 (mmt180) cc_final: 0.5547 (mmt180) REVERT: J 348 ILE cc_start: 0.8240 (tp) cc_final: 0.7179 (tp) REVERT: J 349 ASP cc_start: 0.7923 (p0) cc_final: 0.7586 (p0) REVERT: J 352 ASP cc_start: 0.7157 (m-30) cc_final: 0.6642 (m-30) REVERT: J 375 CYS cc_start: 0.7691 (m) cc_final: 0.7329 (p) REVERT: J 443 MET cc_start: 0.7094 (OUTLIER) cc_final: 0.6725 (ttp) REVERT: J 445 GLU cc_start: 0.6985 (tm-30) cc_final: 0.6527 (tm-30) REVERT: Q 27 PHE cc_start: 0.8282 (m-80) cc_final: 0.7712 (m-80) REVERT: Q 34 ARG cc_start: 0.7319 (ttm110) cc_final: 0.6821 (tmm160) REVERT: Q 37 LYS cc_start: 0.7644 (OUTLIER) cc_final: 0.7337 (mttm) REVERT: Q 53 TYR cc_start: 0.7454 (t80) cc_final: 0.7251 (t80) REVERT: Q 61 LEU cc_start: 0.8799 (mt) cc_final: 0.8487 (mm) REVERT: Q 62 THR cc_start: 0.8983 (m) cc_final: 0.8431 (t) REVERT: Q 66 LEU cc_start: 0.8739 (mt) cc_final: 0.8448 (mt) REVERT: R 38 SER cc_start: 0.8389 (m) cc_final: 0.8034 (t) REVERT: R 62 MET cc_start: 0.7561 (mmm) cc_final: 0.7208 (mmm) REVERT: R 65 PHE cc_start: 0.8830 (t80) cc_final: 0.8382 (t80) REVERT: R 69 ILE cc_start: 0.8527 (OUTLIER) cc_final: 0.8313 (mt) REVERT: R 79 ARG cc_start: 0.8315 (ttp-110) cc_final: 0.8074 (ttm110) REVERT: R 101 LEU cc_start: 0.8228 (mt) cc_final: 0.7849 (mt) REVERT: R 113 GLU cc_start: 0.7622 (mm-30) cc_final: 0.7383 (mm-30) REVERT: S 95 LYS cc_start: 0.8395 (ttmt) cc_final: 0.8090 (ttmt) REVERT: T 48 VAL cc_start: 0.8676 (t) cc_final: 0.8362 (p) REVERT: T 57 LYS cc_start: 0.8286 (mmmt) cc_final: 0.7772 (mmmt) REVERT: T 61 ILE cc_start: 0.8775 (mt) cc_final: 0.8573 (mt) REVERT: T 71 GLU cc_start: 0.7616 (mt-10) cc_final: 0.7363 (mt-10) REVERT: T 76 GLU cc_start: 0.6663 (tp30) cc_final: 0.6185 (tp30) REVERT: T 79 ARG cc_start: 0.7852 (mtm110) cc_final: 0.7195 (mtm110) REVERT: T 83 TYR cc_start: 0.7673 (m-80) cc_final: 0.7397 (m-80) REVERT: T 95 GLN cc_start: 0.8111 (tt0) cc_final: 0.7749 (tt0) REVERT: T 105 GLU cc_start: 0.7872 (mm-30) cc_final: 0.7174 (mm-30) REVERT: T 108 LYS cc_start: 0.8365 (ttmm) cc_final: 0.8107 (ttmm) REVERT: T 111 VAL cc_start: 0.8733 (t) cc_final: 0.8365 (t) REVERT: T 112 SER cc_start: 0.8539 (t) cc_final: 0.8158 (p) REVERT: T 115 THR cc_start: 0.8367 (t) cc_final: 0.8115 (p) REVERT: T 119 THR cc_start: 0.8185 (p) cc_final: 0.7960 (p) REVERT: T 122 THR cc_start: 0.8481 (m) cc_final: 0.8255 (p) REVERT: U 97 GLU cc_start: 0.7839 (mt-10) cc_final: 0.7492 (mt-10) REVERT: U 109 LEU cc_start: 0.8696 (mp) cc_final: 0.8101 (mt) REVERT: U 116 ARG cc_start: 0.7959 (ttp-110) cc_final: 0.7731 (mtm110) REVERT: U 131 ARG cc_start: 0.8414 (mtp180) cc_final: 0.8207 (mtp180) REVERT: V 31 LYS cc_start: 0.8281 (tttt) cc_final: 0.8071 (ttpp) REVERT: V 67 ARG cc_start: 0.7727 (ttm-80) cc_final: 0.7391 (ttm-80) REVERT: W 53 ARG cc_start: 0.8040 (ptm160) cc_final: 0.7718 (ptm-80) REVERT: W 83 ARG cc_start: 0.7225 (mtp85) cc_final: 0.6997 (mtp85) REVERT: W 122 LYS cc_start: 0.8160 (ptpt) cc_final: 0.7836 (ptpt) REVERT: W 125 GLN cc_start: 0.7925 (mt0) cc_final: 0.7626 (mt0) REVERT: W 129 ARG cc_start: 0.7767 (ttt180) cc_final: 0.7527 (ttt180) REVERT: X 59 LYS cc_start: 0.7979 (tptm) cc_final: 0.7666 (tttm) REVERT: X 65 VAL cc_start: 0.8454 (t) cc_final: 0.8230 (p) REVERT: X 66 ILE cc_start: 0.8597 (mt) cc_final: 0.8389 (mm) REVERT: X 93 GLN cc_start: 0.7652 (mm-40) cc_final: 0.7274 (mm110) outliers start: 99 outliers final: 67 residues processed: 1573 average time/residue: 0.2775 time to fit residues: 683.1022 Evaluate side-chains 1573 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 1497 time to evaluate : 1.359 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 814 MET Chi-restraints excluded: chain A residue 873 MET Chi-restraints excluded: chain A residue 2101 LEU Chi-restraints excluded: chain A residue 2133 VAL Chi-restraints excluded: chain A residue 2138 SER Chi-restraints excluded: chain A residue 2186 LEU Chi-restraints excluded: chain C residue 48 ILE Chi-restraints excluded: chain C residue 145 CYS Chi-restraints excluded: chain C residue 365 LEU Chi-restraints excluded: chain C residue 368 GLU Chi-restraints excluded: chain D residue 94 SER Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain E residue 207 ASP Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 422 LYS Chi-restraints excluded: chain E residue 441 LYS Chi-restraints excluded: chain E residue 445 LYS Chi-restraints excluded: chain F residue 17 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 431 SER Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 90 LYS Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 282 VAL Chi-restraints excluded: chain G residue 365 LEU Chi-restraints excluded: chain G residue 371 MET Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 415 LEU Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain G residue 428 GLU Chi-restraints excluded: chain G residue 450 GLN Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 112 GLU Chi-restraints excluded: chain H residue 285 GLU Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 307 GLU Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain H residue 425 ASP Chi-restraints excluded: chain H residue 447 GLN Chi-restraints excluded: chain I residue 52 ILE Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 237 ASP Chi-restraints excluded: chain I residue 264 MET Chi-restraints excluded: chain I residue 287 ILE Chi-restraints excluded: chain I residue 323 ILE Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 399 THR Chi-restraints excluded: chain I residue 435 GLU Chi-restraints excluded: chain J residue 28 ILE Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 138 ILE Chi-restraints excluded: chain J residue 177 LYS Chi-restraints excluded: chain J residue 182 LEU Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 434 LEU Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain J residue 439 SER Chi-restraints excluded: chain J residue 443 MET Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 115 LEU Chi-restraints excluded: chain S residue 116 LEU Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 124 ILE Chi-restraints excluded: chain X residue 80 THR Chi-restraints excluded: chain X residue 88 TYR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 351 optimal weight: 0.0370 chunk 65 optimal weight: 4.9990 chunk 321 optimal weight: 4.9990 chunk 284 optimal weight: 3.9990 chunk 434 optimal weight: 3.9990 chunk 245 optimal weight: 0.9990 chunk 404 optimal weight: 0.8980 chunk 329 optimal weight: 2.9990 chunk 254 optimal weight: 4.9990 chunk 190 optimal weight: 7.9990 chunk 466 optimal weight: 9.9990 overall best weight: 1.7864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 732 HIS ** A 936 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2147 GLN A2181 ASN C 106 GLN C 120 GLN E 316 HIS E 414 ASN G 280 ASN ** G 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 408 GLN G 414 ASN H 41 GLN H 251 ASN I 42 GLN I 229 HIS ** I 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 188 GLN J 404 GLN ** Q 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 49 HIS T 84 ASN V 93 GLN W 55 GLN X 75 HIS Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.108921 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.091846 restraints weight = 76977.889| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.094768 restraints weight = 36141.111| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.096643 restraints weight = 20445.174| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 51)----------------| | r_work = 0.3221 r_free = 0.3221 target = 0.097873 restraints weight = 13376.763| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3234 r_free = 0.3234 target = 0.098685 restraints weight = 9845.637| |-----------------------------------------------------------------------------| r_work (final): 0.3220 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7448 moved from start: 0.2814 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 42955 Z= 0.258 Angle : 0.653 10.375 58950 Z= 0.344 Chirality : 0.047 0.308 6717 Planarity : 0.005 0.097 6773 Dihedral : 20.587 176.372 7662 Min Nonbonded Distance : 1.838 Molprobity Statistics. All-atom Clashscore : 9.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 3.17 % Allowed : 16.11 % Favored : 80.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.36 (0.12), residues: 4640 helix: 1.55 (0.11), residues: 2314 sheet: 0.39 (0.19), residues: 681 loop : 0.36 (0.15), residues: 1645 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG J 330 TYR 0.026 0.002 TYR T 83 PHE 0.038 0.002 PHE U 78 TRP 0.018 0.002 TRP A2140 HIS 0.009 0.002 HIS I 348 Details of bonding type rmsd/Z covalent geometry : bond 0.00526 / 0.26 (42947) covalent geometry : angle 0.65233 / 0.34 (58941) hydrogen bonds : bond 0.04630 / 3.11 ( 2042) hydrogen bonds : angle 4.05971 / 2.92 ( 5640) metal coordination : bond 0.02250 / 0.75 ( 8) metal coordination : angle 1.58780 / 0.85 ( 9) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1680 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 128 poor density : 1552 time to evaluate : 1.352 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 634 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7406 (mm-30) REVERT: A 636 LYS cc_start: 0.8455 (mttt) cc_final: 0.8032 (mptt) REVERT: A 652 GLN cc_start: 0.7351 (mt0) cc_final: 0.7131 (mt0) REVERT: A 653 THR cc_start: 0.8569 (m) cc_final: 0.8265 (t) REVERT: A 660 LEU cc_start: 0.8584 (mp) cc_final: 0.8055 (mt) REVERT: A 667 TRP cc_start: 0.7418 (m100) cc_final: 0.7147 (m-10) REVERT: A 683 GLU cc_start: 0.8430 (tt0) cc_final: 0.7930 (tm-30) REVERT: A 686 LEU cc_start: 0.8819 (mt) cc_final: 0.8519 (mm) REVERT: A 744 ILE cc_start: 0.8528 (mt) cc_final: 0.8326 (mp) REVERT: A 747 GLU cc_start: 0.7314 (mm-30) cc_final: 0.6561 (mm-30) REVERT: A 752 LYS cc_start: 0.8177 (pttp) cc_final: 0.7948 (ptmt) REVERT: A 753 ASN cc_start: 0.8098 (t0) cc_final: 0.7365 (t0) REVERT: A 758 ARG cc_start: 0.7117 (ttm170) cc_final: 0.6807 (ttm110) REVERT: A 785 LEU cc_start: 0.8457 (tp) cc_final: 0.7771 (tp) REVERT: A 787 SER cc_start: 0.8135 (m) cc_final: 0.7785 (p) REVERT: A 789 MET cc_start: 0.7127 (mmp) cc_final: 0.6757 (mmp) REVERT: A 804 LYS cc_start: 0.8488 (tttt) cc_final: 0.7920 (tttm) REVERT: A 805 GLU cc_start: 0.8584 (tp30) cc_final: 0.8350 (tp30) REVERT: A 825 LEU cc_start: 0.8422 (tp) cc_final: 0.8100 (tp) REVERT: A 827 LYS cc_start: 0.8669 (mtpt) cc_final: 0.8381 (mmmm) REVERT: A 863 LYS cc_start: 0.8144 (tptp) cc_final: 0.7454 (tptt) REVERT: A 866 ARG cc_start: 0.7537 (mmm160) cc_final: 0.7285 (mmm-85) REVERT: A 867 CYS cc_start: 0.7648 (m) cc_final: 0.6849 (m) REVERT: A 939 GLN cc_start: 0.7744 (mm-40) cc_final: 0.7351 (mt0) REVERT: A 945 ARG cc_start: 0.7290 (ptp90) cc_final: 0.6832 (ptp90) REVERT: A 971 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7552 (mtt90) REVERT: A 973 VAL cc_start: 0.8515 (m) cc_final: 0.8089 (p) REVERT: A 1893 ARG cc_start: 0.7454 (mtt180) cc_final: 0.7039 (mtt180) REVERT: A 1936 ILE cc_start: 0.8370 (mm) cc_final: 0.8071 (mm) REVERT: A 1944 SER cc_start: 0.7983 (p) cc_final: 0.7529 (t) REVERT: A 1949 TRP cc_start: 0.7915 (m100) cc_final: 0.7528 (m100) REVERT: A 1953 GLU cc_start: 0.7538 (mm-30) cc_final: 0.6985 (mm-30) REVERT: A 1957 ARG cc_start: 0.7845 (mtp180) cc_final: 0.7480 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7500 (tp40) cc_final: 0.7113 (tp40) REVERT: A 1967 ASP cc_start: 0.7352 (m-30) cc_final: 0.7106 (m-30) REVERT: A 1991 HIS cc_start: 0.7952 (t-170) cc_final: 0.6792 (t70) REVERT: A 2002 ARG cc_start: 0.8138 (mtm110) cc_final: 0.7486 (mtm-85) REVERT: A 2008 GLU cc_start: 0.7188 (mt-10) cc_final: 0.6849 (mt-10) REVERT: A 2013 GLU cc_start: 0.7042 (tp30) cc_final: 0.6771 (tt0) REVERT: A 2023 ARG cc_start: 0.7412 (mmm160) cc_final: 0.6741 (mmm160) REVERT: A 2026 CYS cc_start: 0.7742 (m) cc_final: 0.7224 (p) REVERT: A 2030 THR cc_start: 0.7231 (t) cc_final: 0.6360 (p) REVERT: A 2062 VAL cc_start: 0.7982 (t) cc_final: 0.7532 (m) REVERT: A 2063 LEU cc_start: 0.8490 (mt) cc_final: 0.8219 (mt) REVERT: A 2071 MET cc_start: 0.6147 (tpp) cc_final: 0.5646 (tpp) REVERT: A 2086 TYR cc_start: 0.7539 (p90) cc_final: 0.6234 (p90) REVERT: A 2092 SER cc_start: 0.8368 (m) cc_final: 0.7828 (p) REVERT: A 2113 CYS cc_start: 0.7502 (m) cc_final: 0.7183 (m) REVERT: A 2134 VAL cc_start: 0.8389 (t) cc_final: 0.8126 (p) REVERT: A 2159 ARG cc_start: 0.7064 (mtp85) cc_final: 0.6728 (mtp85) REVERT: A 2160 ASP cc_start: 0.7301 (p0) cc_final: 0.7050 (p0) REVERT: A 2165 ARG cc_start: 0.7778 (ttm-80) cc_final: 0.7332 (mtp85) REVERT: A 2168 SER cc_start: 0.8017 (m) cc_final: 0.7157 (p) REVERT: B 133 MET cc_start: 0.5682 (mmt) cc_final: 0.5445 (mmt) REVERT: C 12 ASN cc_start: 0.7176 (m-40) cc_final: 0.6975 (m-40) REVERT: C 40 PHE cc_start: 0.7619 (m-80) cc_final: 0.7197 (m-80) REVERT: C 72 ARG cc_start: 0.8039 (tpp80) cc_final: 0.7505 (tpp80) REVERT: C 76 ASP cc_start: 0.8208 (m-30) cc_final: 0.7813 (m-30) REVERT: C 88 PHE cc_start: 0.7599 (m-80) cc_final: 0.7065 (m-80) REVERT: C 92 ASN cc_start: 0.6877 (t0) cc_final: 0.6602 (t0) REVERT: C 102 PHE cc_start: 0.7624 (m-80) cc_final: 0.7397 (m-80) REVERT: C 142 GLU cc_start: 0.7256 (mm-30) cc_final: 0.6937 (mp0) REVERT: C 172 ARG cc_start: 0.7571 (ttp-110) cc_final: 0.7313 (ttp-110) REVERT: C 226 LYS cc_start: 0.7652 (mptt) cc_final: 0.6431 (mptt) REVERT: C 273 GLU cc_start: 0.7985 (mp0) cc_final: 0.7679 (pm20) REVERT: C 274 ARG cc_start: 0.7893 (mmm-85) cc_final: 0.6886 (mtp85) REVERT: C 279 GLU cc_start: 0.7314 (tp30) cc_final: 0.6749 (tp30) REVERT: C 303 GLN cc_start: 0.7331 (mt0) cc_final: 0.7068 (mt0) REVERT: C 336 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6757 (mm-30) REVERT: D 84 PHE cc_start: 0.8270 (t80) cc_final: 0.7788 (t80) REVERT: D 126 TYR cc_start: 0.7180 (m-80) cc_final: 0.6904 (m-10) REVERT: E 37 SER cc_start: 0.8371 (m) cc_final: 0.7861 (p) REVERT: E 60 LYS cc_start: 0.7770 (mtpp) cc_final: 0.7377 (ttpp) REVERT: E 61 MET cc_start: 0.7542 (mpp) cc_final: 0.7176 (mpp) REVERT: E 94 CYS cc_start: 0.7195 (t) cc_final: 0.6910 (t) REVERT: E 110 GLU cc_start: 0.7418 (tp30) cc_final: 0.7042 (tp30) REVERT: E 120 ILE cc_start: 0.8140 (mt) cc_final: 0.7907 (mt) REVERT: E 132 GLU cc_start: 0.7159 (tt0) cc_final: 0.6750 (tt0) REVERT: E 161 LEU cc_start: 0.7983 (mt) cc_final: 0.7666 (mt) REVERT: E 180 LEU cc_start: 0.8440 (mt) cc_final: 0.8119 (mm) REVERT: E 182 LYS cc_start: 0.8198 (mtmt) cc_final: 0.7844 (mtpp) REVERT: E 201 LYS cc_start: 0.8026 (tptm) cc_final: 0.7477 (tptm) REVERT: E 221 VAL cc_start: 0.8632 (t) cc_final: 0.8421 (p) REVERT: E 229 HIS cc_start: 0.8087 (t70) cc_final: 0.7589 (t70) REVERT: E 235 ILE cc_start: 0.8582 (mm) cc_final: 0.8292 (mt) REVERT: E 281 LYS cc_start: 0.7854 (mttt) cc_final: 0.7578 (mmtp) REVERT: E 285 LYS cc_start: 0.7614 (ttmm) cc_final: 0.7388 (ttmm) REVERT: E 298 VAL cc_start: 0.8105 (t) cc_final: 0.7891 (m) REVERT: E 323 ILE cc_start: 0.8645 (mm) cc_final: 0.8389 (mm) REVERT: E 346 SER cc_start: 0.8542 (m) cc_final: 0.8034 (t) REVERT: E 350 ILE cc_start: 0.8092 (mt) cc_final: 0.7801 (mp) REVERT: E 370 GLU cc_start: 0.7657 (mt-10) cc_final: 0.7447 (mt-10) REVERT: E 372 LYS cc_start: 0.8418 (mtpt) cc_final: 0.8210 (ttmm) REVERT: E 388 GLU cc_start: 0.7677 (tp30) cc_final: 0.7292 (tm-30) REVERT: E 392 ASN cc_start: 0.8034 (m-40) cc_final: 0.7266 (t0) REVERT: E 400 LYS cc_start: 0.7835 (OUTLIER) cc_final: 0.7359 (ptpp) REVERT: E 428 GLU cc_start: 0.7706 (pt0) cc_final: 0.7214 (mt-10) REVERT: E 431 GLU cc_start: 0.7033 (mt-10) cc_final: 0.6416 (mm-30) REVERT: E 432 GLU cc_start: 0.7172 (tt0) cc_final: 0.6718 (tp30) REVERT: E 441 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.7981 (mtmm) REVERT: F 21 ARG cc_start: 0.7972 (mtm110) cc_final: 0.7412 (mtt90) REVERT: F 22 ILE cc_start: 0.7979 (mt) cc_final: 0.7600 (mm) REVERT: F 38 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7257 (mm-30) REVERT: F 61 GLU cc_start: 0.7756 (mm-30) cc_final: 0.7336 (mm-30) REVERT: F 101 THR cc_start: 0.7978 (m) cc_final: 0.7649 (t) REVERT: F 106 SER cc_start: 0.8236 (m) cc_final: 0.7573 (p) REVERT: F 123 PHE cc_start: 0.7508 (OUTLIER) cc_final: 0.7248 (m-80) REVERT: F 130 ARG cc_start: 0.7783 (ttm110) cc_final: 0.7207 (ttm110) REVERT: F 139 GLU cc_start: 0.7177 (tt0) cc_final: 0.6938 (tt0) REVERT: F 141 GLU cc_start: 0.6757 (tt0) cc_final: 0.6432 (tt0) REVERT: F 142 VAL cc_start: 0.8360 (t) cc_final: 0.8076 (m) REVERT: F 149 ARG cc_start: 0.6924 (tmm-80) cc_final: 0.6251 (ptp-170) REVERT: F 168 MET cc_start: 0.6806 (mtp) cc_final: 0.6511 (ttp) REVERT: F 180 GLU cc_start: 0.7629 (tm-30) cc_final: 0.7277 (tm-30) REVERT: F 186 LYS cc_start: 0.8044 (mtpp) cc_final: 0.7557 (mtpp) REVERT: F 191 ASP cc_start: 0.7092 (m-30) cc_final: 0.6403 (m-30) REVERT: F 234 LYS cc_start: 0.7831 (mttt) cc_final: 0.7466 (mttt) REVERT: F 236 LYS cc_start: 0.7845 (mmtp) cc_final: 0.7576 (mmtp) REVERT: F 241 THR cc_start: 0.8450 (m) cc_final: 0.8067 (p) REVERT: F 269 LYS cc_start: 0.7645 (mmtp) cc_final: 0.7161 (mmtp) REVERT: F 284 ARG cc_start: 0.7501 (ttp80) cc_final: 0.7021 (ttp80) REVERT: F 290 GLU cc_start: 0.6890 (pm20) cc_final: 0.6609 (pm20) REVERT: F 308 SER cc_start: 0.7978 (m) cc_final: 0.7548 (t) REVERT: F 317 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7040 (mt-10) REVERT: F 326 MET cc_start: 0.7559 (mtt) cc_final: 0.7350 (mtp) REVERT: F 333 THR cc_start: 0.7478 (m) cc_final: 0.6979 (p) REVERT: F 366 ASP cc_start: 0.6971 (m-30) cc_final: 0.6547 (m-30) REVERT: F 368 LYS cc_start: 0.8699 (ttmt) cc_final: 0.8482 (ttmm) REVERT: F 369 GLN cc_start: 0.7710 (tp40) cc_final: 0.7356 (tp40) REVERT: F 377 GLU cc_start: 0.7255 (tp30) cc_final: 0.6874 (tp30) REVERT: F 379 ASP cc_start: 0.7160 (t0) cc_final: 0.6938 (t0) REVERT: F 389 VAL cc_start: 0.8252 (t) cc_final: 0.7986 (p) REVERT: F 391 THR cc_start: 0.7991 (m) cc_final: 0.7590 (p) REVERT: F 417 LYS cc_start: 0.8381 (mttm) cc_final: 0.8165 (mmmm) REVERT: F 447 GLN cc_start: 0.6944 (tp-100) cc_final: 0.6551 (tp-100) REVERT: G 19 SER cc_start: 0.8492 (m) cc_final: 0.8210 (m) REVERT: G 22 LYS cc_start: 0.8012 (mmtm) cc_final: 0.7718 (mmtm) REVERT: G 44 ASN cc_start: 0.8070 (t0) cc_final: 0.7816 (t0) REVERT: G 64 ARG cc_start: 0.7328 (mmt90) cc_final: 0.7054 (mmt-90) REVERT: G 89 SER cc_start: 0.7898 (m) cc_final: 0.7459 (p) REVERT: G 105 GLU cc_start: 0.7320 (mt-10) cc_final: 0.7084 (mt-10) REVERT: G 110 GLU cc_start: 0.7485 (tp30) cc_final: 0.6749 (tp30) REVERT: G 114 GLU cc_start: 0.7380 (mt-10) cc_final: 0.7040 (mt-10) REVERT: G 168 LYS cc_start: 0.8207 (tttm) cc_final: 0.7795 (tttm) REVERT: G 171 LYS cc_start: 0.8169 (mtpt) cc_final: 0.7705 (mtpt) REVERT: G 173 ASP cc_start: 0.8302 (t70) cc_final: 0.8019 (t70) REVERT: G 176 ILE cc_start: 0.7455 (mt) cc_final: 0.7127 (tp) REVERT: G 189 ASP cc_start: 0.7855 (m-30) cc_final: 0.7412 (m-30) REVERT: G 203 GLN cc_start: 0.7663 (pt0) cc_final: 0.7411 (tt0) REVERT: G 212 GLU cc_start: 0.7126 (mm-30) cc_final: 0.6628 (mm-30) REVERT: G 215 LEU cc_start: 0.8180 (tp) cc_final: 0.7442 (tp) REVERT: G 219 GLU cc_start: 0.6347 (tp30) cc_final: 0.5987 (tp30) REVERT: G 225 LYS cc_start: 0.7877 (mmpt) cc_final: 0.7648 (mmpt) REVERT: G 232 LYS cc_start: 0.8037 (mttt) cc_final: 0.7699 (mtmm) REVERT: G 235 ILE cc_start: 0.8429 (mp) cc_final: 0.8028 (mm) REVERT: G 244 ASP cc_start: 0.7324 (m-30) cc_final: 0.6874 (m-30) REVERT: G 259 MET cc_start: 0.6933 (mmt) cc_final: 0.6650 (mmt) REVERT: G 274 LYS cc_start: 0.8015 (tttp) cc_final: 0.7350 (tttp) REVERT: G 278 GLU cc_start: 0.7190 (mt-10) cc_final: 0.6811 (mt-10) REVERT: G 284 ASN cc_start: 0.7785 (m-40) cc_final: 0.6215 (m110) REVERT: G 311 CYS cc_start: 0.8289 (m) cc_final: 0.7775 (m) REVERT: G 339 ARG cc_start: 0.8111 (mtp85) cc_final: 0.7772 (mtp85) REVERT: G 346 SER cc_start: 0.8014 (m) cc_final: 0.7600 (p) REVERT: G 376 LYS cc_start: 0.8172 (tptp) cc_final: 0.7938 (tptp) REVERT: G 381 THR cc_start: 0.7856 (m) cc_final: 0.7615 (p) REVERT: G 388 GLU cc_start: 0.7768 (tp30) cc_final: 0.6813 (tp30) REVERT: G 393 HIS cc_start: 0.7974 (t70) cc_final: 0.7617 (t-170) REVERT: G 396 GLU cc_start: 0.7261 (mt-10) cc_final: 0.6892 (mt-10) REVERT: G 418 LYS cc_start: 0.8309 (OUTLIER) cc_final: 0.8015 (ttpt) REVERT: G 427 LYS cc_start: 0.8709 (tttp) cc_final: 0.8337 (tttp) REVERT: G 429 HIS cc_start: 0.8240 (m170) cc_final: 0.7949 (m170) REVERT: H 38 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7451 (mm-30) REVERT: H 90 MET cc_start: 0.7524 (mtm) cc_final: 0.7297 (mtm) REVERT: H 100 PHE cc_start: 0.7427 (t80) cc_final: 0.6905 (t80) REVERT: H 136 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7085 (mm-30) REVERT: H 141 GLU cc_start: 0.7741 (tt0) cc_final: 0.7181 (tt0) REVERT: H 146 GLN cc_start: 0.7291 (pt0) cc_final: 0.7089 (pt0) REVERT: H 167 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6849 (mp0) REVERT: H 168 MET cc_start: 0.7736 (mtp) cc_final: 0.7440 (mtp) REVERT: H 178 MET cc_start: 0.7650 (tpp) cc_final: 0.7388 (tpp) REVERT: H 191 ASP cc_start: 0.7488 (m-30) cc_final: 0.7130 (m-30) REVERT: H 207 ARG cc_start: 0.8013 (ptp-170) cc_final: 0.7425 (ttp-110) REVERT: H 218 MET cc_start: 0.7696 (mtp) cc_final: 0.7468 (mtp) REVERT: H 224 PHE cc_start: 0.8376 (m-80) cc_final: 0.7947 (m-80) REVERT: H 241 THR cc_start: 0.8509 (m) cc_final: 0.7942 (t) REVERT: H 246 GLU cc_start: 0.7248 (mt-10) cc_final: 0.6916 (mt-10) REVERT: H 248 ASP cc_start: 0.6983 (m-30) cc_final: 0.6624 (m-30) REVERT: H 257 PHE cc_start: 0.8263 (p90) cc_final: 0.7973 (p90) REVERT: H 267 GLU cc_start: 0.7099 (mt-10) cc_final: 0.6137 (mt-10) REVERT: H 269 LYS cc_start: 0.7814 (mtmt) cc_final: 0.7410 (mtmt) REVERT: H 303 MET cc_start: 0.7293 (mmm) cc_final: 0.7090 (mmp) REVERT: H 317 GLU cc_start: 0.7166 (mt-10) cc_final: 0.6929 (mt-10) REVERT: H 329 ASN cc_start: 0.8274 (p0) cc_final: 0.7790 (p0) REVERT: H 352 ASP cc_start: 0.7415 (m-30) cc_final: 0.6947 (m-30) REVERT: H 376 GLU cc_start: 0.6584 (tp30) cc_final: 0.6193 (tp30) REVERT: H 391 THR cc_start: 0.8730 (m) cc_final: 0.8390 (t) REVERT: H 436 GLU cc_start: 0.6603 (tm-30) cc_final: 0.6302 (tm-30) REVERT: H 444 LYS cc_start: 0.8086 (mttp) cc_final: 0.7686 (mttp) REVERT: I 37 SER cc_start: 0.8585 (m) cc_final: 0.7731 (p) REVERT: I 42 GLN cc_start: 0.7975 (OUTLIER) cc_final: 0.7740 (tp40) REVERT: I 43 GLU cc_start: 0.7637 (mp0) cc_final: 0.7068 (mm-30) REVERT: I 44 ASN cc_start: 0.8418 (t0) cc_final: 0.7947 (t0) REVERT: I 54 GLU cc_start: 0.7138 (mm-30) cc_final: 0.6835 (mm-30) REVERT: I 61 MET cc_start: 0.7859 (mmm) cc_final: 0.7262 (mmm) REVERT: I 89 SER cc_start: 0.8527 (m) cc_final: 0.8262 (p) REVERT: I 100 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7239 (mt-10) REVERT: I 113 MET cc_start: 0.6731 (OUTLIER) cc_final: 0.6447 (ttm) REVERT: I 118 ARG cc_start: 0.7038 (mtm-85) cc_final: 0.6791 (ttm-80) REVERT: I 126 GLU cc_start: 0.6567 (tt0) cc_final: 0.6216 (tt0) REVERT: I 137 GLU cc_start: 0.7214 (tt0) cc_final: 0.6703 (tp30) REVERT: I 138 LEU cc_start: 0.8234 (tp) cc_final: 0.7527 (tp) REVERT: I 141 CYS cc_start: 0.8087 (m) cc_final: 0.7736 (m) REVERT: I 154 ILE cc_start: 0.8248 (mt) cc_final: 0.8039 (tt) REVERT: I 155 SER cc_start: 0.8495 (p) cc_final: 0.8271 (t) REVERT: I 158 ILE cc_start: 0.8699 (mm) cc_final: 0.8138 (mp) REVERT: I 161 LEU cc_start: 0.8160 (mt) cc_final: 0.7946 (mp) REVERT: I 162 LYS cc_start: 0.8176 (ttmt) cc_final: 0.7762 (ttmm) REVERT: I 165 LYS cc_start: 0.7804 (ttmt) cc_final: 0.7522 (mttp) REVERT: I 177 PHE cc_start: 0.8162 (t80) cc_final: 0.7827 (t80) REVERT: I 186 GLU cc_start: 0.6971 (mm-30) cc_final: 0.6728 (mm-30) REVERT: I 194 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7151 (mt-10) REVERT: I 201 LYS cc_start: 0.7561 (ttmt) cc_final: 0.7236 (ttmm) REVERT: I 207 ASP cc_start: 0.7819 (p0) cc_final: 0.7218 (p0) REVERT: I 209 TYR cc_start: 0.7847 (m-80) cc_final: 0.7453 (m-80) REVERT: I 219 GLU cc_start: 0.7489 (tp30) cc_final: 0.7232 (tp30) REVERT: I 225 LYS cc_start: 0.7494 (mtpt) cc_final: 0.6983 (ttmm) REVERT: I 244 ASP cc_start: 0.7031 (m-30) cc_final: 0.6724 (m-30) REVERT: I 258 SER cc_start: 0.8971 (m) cc_final: 0.8722 (p) REVERT: I 279 ILE cc_start: 0.8433 (OUTLIER) cc_final: 0.7986 (mm) REVERT: I 303 GLU cc_start: 0.6732 (mp0) cc_final: 0.6333 (mp0) REVERT: I 352 LEU cc_start: 0.7954 (OUTLIER) cc_final: 0.7581 (mt) REVERT: I 353 ASP cc_start: 0.6791 (m-30) cc_final: 0.6542 (m-30) REVERT: I 362 ARG cc_start: 0.7249 (ttp80) cc_final: 0.6761 (ttp80) REVERT: I 369 GLN cc_start: 0.7891 (mp10) cc_final: 0.7569 (mp10) REVERT: I 370 GLU cc_start: 0.7811 (mt-10) cc_final: 0.7322 (mt-10) REVERT: I 372 LYS cc_start: 0.8058 (mtpt) cc_final: 0.7853 (mttm) REVERT: I 388 GLU cc_start: 0.7032 (tp30) cc_final: 0.6550 (tp30) REVERT: I 392 ASN cc_start: 0.7793 (m-40) cc_final: 0.7222 (m110) REVERT: I 396 GLU cc_start: 0.7476 (mt-10) cc_final: 0.7115 (mt-10) REVERT: I 400 LYS cc_start: 0.8361 (mtpp) cc_final: 0.8120 (mmmm) REVERT: I 405 TYR cc_start: 0.8142 (t80) cc_final: 0.7655 (t80) REVERT: I 422 LYS cc_start: 0.7920 (mmtp) cc_final: 0.7685 (mmtm) REVERT: I 428 GLU cc_start: 0.7371 (pt0) cc_final: 0.7130 (pt0) REVERT: I 439 ASP cc_start: 0.7499 (p0) cc_final: 0.7189 (p0) REVERT: J 67 LYS cc_start: 0.8099 (ttmm) cc_final: 0.7790 (ttmm) REVERT: J 86 ILE cc_start: 0.7560 (mm) cc_final: 0.7313 (mt) REVERT: J 94 LEU cc_start: 0.7944 (mt) cc_final: 0.7596 (mt) REVERT: J 115 LYS cc_start: 0.8068 (mtmt) cc_final: 0.7751 (mtpt) REVERT: J 117 GLU cc_start: 0.7149 (tp30) cc_final: 0.6691 (tm-30) REVERT: J 132 LYS cc_start: 0.7739 (mttp) cc_final: 0.7335 (mttm) REVERT: J 136 GLU cc_start: 0.7161 (mt-10) cc_final: 0.6726 (mt-10) REVERT: J 141 GLU cc_start: 0.7093 (tt0) cc_final: 0.6648 (pp20) REVERT: J 142 VAL cc_start: 0.7984 (t) cc_final: 0.7743 (t) REVERT: J 194 THR cc_start: 0.6780 (t) cc_final: 0.6485 (p) REVERT: J 201 LYS cc_start: 0.8074 (tptm) cc_final: 0.7511 (tttt) REVERT: J 233 GLN cc_start: 0.7807 (tt0) cc_final: 0.7416 (tt0) REVERT: J 234 LYS cc_start: 0.7739 (mtpt) cc_final: 0.7447 (ttmm) REVERT: J 235 ARG cc_start: 0.7503 (ttm110) cc_final: 0.7247 (ttm110) REVERT: J 236 LYS cc_start: 0.7900 (mtpt) cc_final: 0.7692 (mtpt) REVERT: J 251 ASN cc_start: 0.7881 (m-40) cc_final: 0.7419 (m110) REVERT: J 255 GLN cc_start: 0.8444 (mm110) cc_final: 0.8001 (mm-40) REVERT: J 269 LYS cc_start: 0.7149 (mmtp) cc_final: 0.6810 (mmtp) REVERT: J 271 GLU cc_start: 0.7390 (mp0) cc_final: 0.7039 (mp0) REVERT: J 279 LYS cc_start: 0.8244 (tptm) cc_final: 0.7903 (tptt) REVERT: J 302 HIS cc_start: 0.7953 (p-80) cc_final: 0.7358 (p-80) REVERT: J 305 ASP cc_start: 0.7798 (p0) cc_final: 0.7479 (p0) REVERT: J 314 ARG cc_start: 0.6293 (mmt180) cc_final: 0.5836 (mmt180) REVERT: J 317 GLU cc_start: 0.6294 (mt-10) cc_final: 0.5636 (mt-10) REVERT: J 348 ILE cc_start: 0.8328 (tp) cc_final: 0.7240 (tp) REVERT: J 349 ASP cc_start: 0.7956 (p0) cc_final: 0.7621 (p0) REVERT: J 352 ASP cc_start: 0.7179 (m-30) cc_final: 0.6687 (m-30) REVERT: J 375 CYS cc_start: 0.7745 (m) cc_final: 0.7421 (m) REVERT: J 443 MET cc_start: 0.7039 (OUTLIER) cc_final: 0.6663 (ttp) REVERT: J 445 GLU cc_start: 0.6999 (tm-30) cc_final: 0.6587 (tm-30) REVERT: Q 27 PHE cc_start: 0.8389 (m-80) cc_final: 0.7925 (m-80) REVERT: Q 34 ARG cc_start: 0.7389 (ttm110) cc_final: 0.6854 (tmm160) REVERT: Q 37 LYS cc_start: 0.7752 (OUTLIER) cc_final: 0.7502 (mttm) REVERT: Q 61 LEU cc_start: 0.8789 (mt) cc_final: 0.8449 (mm) REVERT: Q 62 THR cc_start: 0.8965 (m) cc_final: 0.8461 (t) REVERT: Q 66 LEU cc_start: 0.8755 (mt) cc_final: 0.8478 (mt) REVERT: R 38 SER cc_start: 0.8490 (m) cc_final: 0.8137 (t) REVERT: R 59 MET cc_start: 0.7905 (tpp) cc_final: 0.7557 (tpp) REVERT: R 62 MET cc_start: 0.7591 (mmm) cc_final: 0.7230 (mmm) REVERT: R 65 PHE cc_start: 0.8852 (t80) cc_final: 0.8360 (t80) REVERT: R 69 ILE cc_start: 0.8527 (OUTLIER) cc_final: 0.8326 (mt) REVERT: R 101 LEU cc_start: 0.8246 (mt) cc_final: 0.7850 (mt) REVERT: R 113 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7473 (mm-30) REVERT: S 36 LYS cc_start: 0.8191 (mmtm) cc_final: 0.7905 (mmtm) REVERT: S 95 LYS cc_start: 0.8457 (ttmt) cc_final: 0.8185 (ttmt) REVERT: T 46 LYS cc_start: 0.8654 (mmtm) cc_final: 0.8319 (mmtp) REVERT: T 48 VAL cc_start: 0.8721 (t) cc_final: 0.8506 (p) REVERT: T 57 LYS cc_start: 0.8287 (mmmt) cc_final: 0.7776 (mmmt) REVERT: T 71 GLU cc_start: 0.7630 (mt-10) cc_final: 0.7383 (mt-10) REVERT: T 76 GLU cc_start: 0.6736 (tp30) cc_final: 0.6035 (tp30) REVERT: T 79 ARG cc_start: 0.7839 (mtm110) cc_final: 0.7246 (mtm110) REVERT: T 93 GLU cc_start: 0.7469 (mp0) cc_final: 0.7044 (mp0) REVERT: T 95 GLN cc_start: 0.8155 (tt0) cc_final: 0.7834 (tt0) REVERT: T 105 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7141 (mm-30) REVERT: T 108 LYS cc_start: 0.8384 (ttmm) cc_final: 0.8092 (ttmm) REVERT: T 111 VAL cc_start: 0.8784 (t) cc_final: 0.8523 (t) REVERT: T 112 SER cc_start: 0.8569 (t) cc_final: 0.8204 (p) REVERT: T 115 THR cc_start: 0.8381 (t) cc_final: 0.8140 (p) REVERT: T 119 THR cc_start: 0.8215 (p) cc_final: 0.7974 (p) REVERT: T 122 THR cc_start: 0.8497 (m) cc_final: 0.8271 (p) REVERT: U 78 PHE cc_start: 0.7703 (m-10) cc_final: 0.7117 (m-80) REVERT: U 97 GLU cc_start: 0.7778 (mt-10) cc_final: 0.7476 (mt-10) REVERT: U 109 LEU cc_start: 0.8693 (mp) cc_final: 0.8287 (mt) REVERT: U 130 ILE cc_start: 0.8408 (mt) cc_final: 0.8107 (mm) REVERT: U 131 ARG cc_start: 0.8447 (mtp180) cc_final: 0.8221 (mtp180) REVERT: V 66 ILE cc_start: 0.8488 (mt) cc_final: 0.8156 (mm) REVERT: V 67 ARG cc_start: 0.7724 (ttm-80) cc_final: 0.7125 (ttm-80) REVERT: W 53 ARG cc_start: 0.8075 (ptm160) cc_final: 0.7768 (ptm-80) REVERT: W 122 LYS cc_start: 0.8203 (ptpt) cc_final: 0.7886 (ptpt) REVERT: W 125 GLN cc_start: 0.7923 (mt0) cc_final: 0.7610 (mt0) REVERT: W 129 ARG cc_start: 0.7799 (ttt180) cc_final: 0.7437 (ttt180) REVERT: X 59 LYS cc_start: 0.7964 (tptm) cc_final: 0.7656 (tttm) REVERT: X 78 ARG cc_start: 0.8287 (mtm-85) cc_final: 0.7964 (mtm-85) REVERT: X 93 GLN cc_start: 0.7661 (mm-40) cc_final: 0.7282 (mm110) outliers start: 128 outliers final: 76 residues processed: 1588 average time/residue: 0.2767 time to fit residues: 686.6944 Evaluate side-chains 1616 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 87 poor density : 1529 time to evaluate : 1.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 852 LYS Chi-restraints excluded: chain A residue 873 MET Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 1906 GLN Chi-restraints excluded: chain A residue 1947 THR Chi-restraints excluded: chain A residue 2101 LEU Chi-restraints excluded: chain A residue 2133 VAL Chi-restraints excluded: chain A residue 2186 LEU Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 48 ILE Chi-restraints excluded: chain C residue 145 CYS Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 244 ILE Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain D residue 94 SER Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 207 ASP Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain E residue 260 MET Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 422 LYS Chi-restraints excluded: chain E residue 441 LYS Chi-restraints excluded: chain E residue 445 LYS Chi-restraints excluded: chain F residue 17 THR Chi-restraints excluded: chain F residue 65 GLU Chi-restraints excluded: chain F residue 71 ARG Chi-restraints excluded: chain F residue 123 PHE Chi-restraints excluded: chain F residue 134 GLU Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 431 SER Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 90 LYS Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 282 VAL Chi-restraints excluded: chain G residue 365 LEU Chi-restraints excluded: chain G residue 371 MET Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 415 LEU Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain G residue 428 GLU Chi-restraints excluded: chain H residue 112 GLU Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain H residue 425 ASP Chi-restraints excluded: chain H residue 447 GLN Chi-restraints excluded: chain I residue 42 GLN Chi-restraints excluded: chain I residue 52 ILE Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 113 MET Chi-restraints excluded: chain I residue 139 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 233 GLU Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 323 ILE Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 399 THR Chi-restraints excluded: chain I residue 427 LYS Chi-restraints excluded: chain I residue 435 GLU Chi-restraints excluded: chain J residue 138 ILE Chi-restraints excluded: chain J residue 177 LYS Chi-restraints excluded: chain J residue 182 LEU Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 434 LEU Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain J residue 439 SER Chi-restraints excluded: chain J residue 443 MET Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain Q residue 71 ASN Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain S residue 115 LEU Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain U residue 65 LEU Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 124 ILE Chi-restraints excluded: chain X residue 80 THR Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain X residue 88 TYR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 462 optimal weight: 10.0000 chunk 263 optimal weight: 3.9990 chunk 32 optimal weight: 1.9990 chunk 105 optimal weight: 3.9990 chunk 111 optimal weight: 5.9990 chunk 334 optimal weight: 1.9990 chunk 195 optimal weight: 0.0670 chunk 66 optimal weight: 4.9990 chunk 4 optimal weight: 0.9980 chunk 233 optimal weight: 3.9990 chunk 435 optimal weight: 0.8980 overall best weight: 1.1922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 732 HIS ** A 936 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1956 HIS E 316 HIS E 414 ASN G 280 ASN ** G 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 ASN ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 251 ASN I 42 GLN ** I 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 26 GLN R 49 HIS V 93 GLN W 55 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3411 r_free = 0.3411 target = 0.109303 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3125 r_free = 0.3125 target = 0.092204 restraints weight = 76957.731| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3174 r_free = 0.3174 target = 0.095122 restraints weight = 36186.721| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3206 r_free = 0.3206 target = 0.097019 restraints weight = 20566.772| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3226 r_free = 0.3226 target = 0.098260 restraints weight = 13443.174| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 49)----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.099076 restraints weight = 9883.899| |-----------------------------------------------------------------------------| r_work (final): 0.3230 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7438 moved from start: 0.3019 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 42955 Z= 0.192 Angle : 0.627 10.957 58950 Z= 0.329 Chirality : 0.045 0.304 6717 Planarity : 0.004 0.054 6773 Dihedral : 20.574 177.137 7662 Min Nonbonded Distance : 1.889 Molprobity Statistics. All-atom Clashscore : 9.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 3.02 % Allowed : 17.67 % Favored : 79.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.35 (0.12), residues: 4640 helix: 1.59 (0.11), residues: 2313 sheet: 0.31 (0.19), residues: 675 loop : 0.31 (0.15), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG E 249 TYR 0.046 0.002 TYR T 83 PHE 0.021 0.002 PHE U 78 TRP 0.014 0.001 TRP A2140 HIS 0.010 0.001 HIS I 348 Details of bonding type rmsd/Z covalent geometry : bond 0.00396 / 0.19 (42947) covalent geometry : angle 0.62657 / 0.33 (58941) hydrogen bonds : bond 0.04249 / 2.86 ( 2042) hydrogen bonds : angle 3.94509 / 2.83 ( 5640) metal coordination : bond 0.01735 / 0.58 ( 8) metal coordination : angle 1.56111 / 0.82 ( 9) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1645 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 122 poor density : 1523 time to evaluate : 1.212 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 618 LEU cc_start: 0.8414 (tp) cc_final: 0.8209 (tp) REVERT: A 634 GLU cc_start: 0.7761 (mm-30) cc_final: 0.7433 (mm-30) REVERT: A 636 LYS cc_start: 0.8444 (mttt) cc_final: 0.7981 (mmmt) REVERT: A 653 THR cc_start: 0.8550 (m) cc_final: 0.8225 (t) REVERT: A 660 LEU cc_start: 0.8532 (mp) cc_final: 0.8033 (mt) REVERT: A 667 TRP cc_start: 0.7386 (m100) cc_final: 0.7048 (m-10) REVERT: A 684 MET cc_start: 0.8163 (mmm) cc_final: 0.7831 (mmm) REVERT: A 720 VAL cc_start: 0.8541 (t) cc_final: 0.8288 (m) REVERT: A 744 ILE cc_start: 0.8547 (mt) cc_final: 0.8309 (mp) REVERT: A 747 GLU cc_start: 0.7304 (mm-30) cc_final: 0.6606 (mm-30) REVERT: A 753 ASN cc_start: 0.8109 (t0) cc_final: 0.7431 (t0) REVERT: A 758 ARG cc_start: 0.7092 (ttm170) cc_final: 0.6708 (ttm110) REVERT: A 785 LEU cc_start: 0.8447 (tp) cc_final: 0.7622 (tp) REVERT: A 787 SER cc_start: 0.8117 (m) cc_final: 0.7785 (p) REVERT: A 789 MET cc_start: 0.7079 (mmp) cc_final: 0.6668 (mmp) REVERT: A 804 LYS cc_start: 0.8498 (tttt) cc_final: 0.7889 (tttm) REVERT: A 805 GLU cc_start: 0.8548 (tp30) cc_final: 0.8171 (tp30) REVERT: A 825 LEU cc_start: 0.8404 (tp) cc_final: 0.8056 (tp) REVERT: A 827 LYS cc_start: 0.8628 (mtpt) cc_final: 0.8372 (mmmm) REVERT: A 834 ARG cc_start: 0.8011 (mmt90) cc_final: 0.7650 (mmt-90) REVERT: A 863 LYS cc_start: 0.8112 (tptp) cc_final: 0.7253 (tptp) REVERT: A 866 ARG cc_start: 0.7448 (mmm160) cc_final: 0.7150 (mmm-85) REVERT: A 867 CYS cc_start: 0.7633 (m) cc_final: 0.6425 (m) REVERT: A 939 GLN cc_start: 0.7709 (mm-40) cc_final: 0.7396 (mt0) REVERT: A 945 ARG cc_start: 0.7276 (ptp90) cc_final: 0.6769 (ptp90) REVERT: A 971 ARG cc_start: 0.7749 (mtt90) cc_final: 0.7535 (mtt90) REVERT: A 973 VAL cc_start: 0.8493 (m) cc_final: 0.8070 (p) REVERT: A 1893 ARG cc_start: 0.7398 (mtt180) cc_final: 0.7108 (mtt180) REVERT: A 1898 SER cc_start: 0.8260 (p) cc_final: 0.8058 (t) REVERT: A 1936 ILE cc_start: 0.8320 (mm) cc_final: 0.7916 (mt) REVERT: A 1944 SER cc_start: 0.7900 (p) cc_final: 0.7490 (t) REVERT: A 1953 GLU cc_start: 0.7547 (mm-30) cc_final: 0.6934 (mm-30) REVERT: A 1957 ARG cc_start: 0.7827 (mtp180) cc_final: 0.7462 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7521 (tp40) cc_final: 0.7103 (tp40) REVERT: A 1967 ASP cc_start: 0.7287 (m-30) cc_final: 0.7025 (m-30) REVERT: A 1991 HIS cc_start: 0.7983 (t-170) cc_final: 0.6853 (t70) REVERT: A 2002 ARG cc_start: 0.8124 (mtm110) cc_final: 0.7484 (mtm-85) REVERT: A 2008 GLU cc_start: 0.7267 (mt-10) cc_final: 0.6896 (mt-10) REVERT: A 2023 ARG cc_start: 0.7413 (mmm160) cc_final: 0.6790 (mmm160) REVERT: A 2026 CYS cc_start: 0.7754 (m) cc_final: 0.7220 (p) REVERT: A 2056 LYS cc_start: 0.7903 (tptp) cc_final: 0.7691 (tppt) REVERT: A 2062 VAL cc_start: 0.7962 (t) cc_final: 0.7468 (m) REVERT: A 2071 MET cc_start: 0.6213 (tpp) cc_final: 0.5695 (tpp) REVERT: A 2086 TYR cc_start: 0.7444 (p90) cc_final: 0.6121 (p90) REVERT: A 2092 SER cc_start: 0.8366 (m) cc_final: 0.7843 (p) REVERT: A 2113 CYS cc_start: 0.7536 (m) cc_final: 0.7163 (t) REVERT: A 2159 ARG cc_start: 0.7071 (mtp85) cc_final: 0.6726 (mtp85) REVERT: A 2160 ASP cc_start: 0.7290 (p0) cc_final: 0.6997 (p0) REVERT: A 2165 ARG cc_start: 0.7820 (ttm-80) cc_final: 0.7326 (mtp85) REVERT: A 2168 SER cc_start: 0.8043 (m) cc_final: 0.7206 (p) REVERT: B 133 MET cc_start: 0.5849 (mmt) cc_final: 0.5591 (mmt) REVERT: C 40 PHE cc_start: 0.7606 (m-80) cc_final: 0.7225 (m-80) REVERT: C 72 ARG cc_start: 0.8024 (tpp80) cc_final: 0.7535 (tpp80) REVERT: C 76 ASP cc_start: 0.8227 (m-30) cc_final: 0.7828 (m-30) REVERT: C 88 PHE cc_start: 0.7574 (m-80) cc_final: 0.7066 (m-80) REVERT: C 115 GLU cc_start: 0.7555 (mp0) cc_final: 0.6986 (mp0) REVERT: C 124 ARG cc_start: 0.7706 (mtm180) cc_final: 0.7189 (ptt90) REVERT: C 142 GLU cc_start: 0.7287 (mm-30) cc_final: 0.6965 (mp0) REVERT: C 273 GLU cc_start: 0.7923 (mp0) cc_final: 0.7635 (pm20) REVERT: C 274 ARG cc_start: 0.7901 (mmm-85) cc_final: 0.6885 (mtp85) REVERT: C 291 GLU cc_start: 0.4901 (mt-10) cc_final: 0.4671 (mt-10) REVERT: C 302 ILE cc_start: 0.8093 (mt) cc_final: 0.7785 (mm) REVERT: C 303 GLN cc_start: 0.7356 (mt0) cc_final: 0.7073 (mt0) REVERT: C 336 GLU cc_start: 0.7058 (mm-30) cc_final: 0.6817 (mm-30) REVERT: D 84 PHE cc_start: 0.8231 (t80) cc_final: 0.7782 (t80) REVERT: D 114 ARG cc_start: 0.7630 (mtp180) cc_final: 0.7186 (ptm160) REVERT: E 37 SER cc_start: 0.8404 (m) cc_final: 0.7853 (t) REVERT: E 94 CYS cc_start: 0.7228 (t) cc_final: 0.6930 (t) REVERT: E 110 GLU cc_start: 0.7339 (tp30) cc_final: 0.7041 (tp30) REVERT: E 120 ILE cc_start: 0.8125 (mt) cc_final: 0.7883 (mt) REVERT: E 132 GLU cc_start: 0.7208 (tt0) cc_final: 0.6758 (tt0) REVERT: E 161 LEU cc_start: 0.7983 (mt) cc_final: 0.7687 (mt) REVERT: E 168 LYS cc_start: 0.8304 (tttt) cc_final: 0.8083 (tttp) REVERT: E 180 LEU cc_start: 0.8386 (mt) cc_final: 0.8067 (mm) REVERT: E 182 LYS cc_start: 0.8158 (mtmt) cc_final: 0.7826 (mtpp) REVERT: E 201 LYS cc_start: 0.7975 (tptm) cc_final: 0.7457 (tptm) REVERT: E 229 HIS cc_start: 0.8067 (t70) cc_final: 0.7675 (t70) REVERT: E 235 ILE cc_start: 0.8560 (mm) cc_final: 0.8270 (mt) REVERT: E 242 ASP cc_start: 0.7158 (m-30) cc_final: 0.6913 (m-30) REVERT: E 281 LYS cc_start: 0.7851 (mttt) cc_final: 0.7566 (mmtp) REVERT: E 285 LYS cc_start: 0.7573 (ttmm) cc_final: 0.7353 (ttmm) REVERT: E 346 SER cc_start: 0.8516 (m) cc_final: 0.8058 (t) REVERT: E 350 ILE cc_start: 0.8072 (mt) cc_final: 0.7834 (mp) REVERT: E 370 GLU cc_start: 0.7637 (mt-10) cc_final: 0.7419 (mt-10) REVERT: E 372 LYS cc_start: 0.8421 (mtpt) cc_final: 0.8205 (ttmm) REVERT: E 388 GLU cc_start: 0.7686 (tp30) cc_final: 0.7283 (tm-30) REVERT: E 392 ASN cc_start: 0.8051 (m-40) cc_final: 0.7259 (t0) REVERT: E 400 LYS cc_start: 0.7870 (OUTLIER) cc_final: 0.7377 (ptpp) REVERT: E 414 ASN cc_start: 0.7713 (t0) cc_final: 0.7228 (t0) REVERT: E 428 GLU cc_start: 0.7703 (pt0) cc_final: 0.7265 (mt-10) REVERT: E 429 HIS cc_start: 0.8706 (m90) cc_final: 0.8416 (m90) REVERT: E 431 GLU cc_start: 0.7032 (mt-10) cc_final: 0.6340 (mm-30) REVERT: E 432 GLU cc_start: 0.7185 (tt0) cc_final: 0.6648 (tp30) REVERT: E 441 LYS cc_start: 0.8403 (OUTLIER) cc_final: 0.7961 (mtmm) REVERT: F 18 ARG cc_start: 0.6623 (mmm-85) cc_final: 0.6179 (mmm-85) REVERT: F 21 ARG cc_start: 0.7960 (mtm110) cc_final: 0.7468 (mtt180) REVERT: F 22 ILE cc_start: 0.7972 (mt) cc_final: 0.7565 (mm) REVERT: F 38 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7362 (mm-30) REVERT: F 61 GLU cc_start: 0.7767 (mm-30) cc_final: 0.7306 (mm-30) REVERT: F 101 THR cc_start: 0.7977 (m) cc_final: 0.7611 (t) REVERT: F 106 SER cc_start: 0.8220 (m) cc_final: 0.7577 (p) REVERT: F 123 PHE cc_start: 0.7431 (OUTLIER) cc_final: 0.7198 (m-80) REVERT: F 139 GLU cc_start: 0.7206 (tt0) cc_final: 0.6945 (tt0) REVERT: F 141 GLU cc_start: 0.6765 (tt0) cc_final: 0.6444 (tt0) REVERT: F 142 VAL cc_start: 0.8384 (t) cc_final: 0.8108 (m) REVERT: F 149 ARG cc_start: 0.6961 (tmm-80) cc_final: 0.6601 (ptp-110) REVERT: F 157 LYS cc_start: 0.8230 (mmtt) cc_final: 0.8004 (mmtp) REVERT: F 168 MET cc_start: 0.6699 (mtp) cc_final: 0.6389 (ttp) REVERT: F 178 MET cc_start: 0.8040 (tpp) cc_final: 0.7811 (tpp) REVERT: F 180 GLU cc_start: 0.7561 (tm-30) cc_final: 0.7209 (tm-30) REVERT: F 186 LYS cc_start: 0.8049 (mtpp) cc_final: 0.7563 (mtpp) REVERT: F 191 ASP cc_start: 0.7082 (m-30) cc_final: 0.6450 (m-30) REVERT: F 234 LYS cc_start: 0.7756 (mttt) cc_final: 0.7438 (mttt) REVERT: F 236 LYS cc_start: 0.7862 (mmtp) cc_final: 0.7616 (mmtp) REVERT: F 269 LYS cc_start: 0.7607 (mmtp) cc_final: 0.7142 (mmtp) REVERT: F 284 ARG cc_start: 0.7518 (ttp80) cc_final: 0.7037 (ttp80) REVERT: F 288 LYS cc_start: 0.7795 (ttpt) cc_final: 0.7571 (ttpp) REVERT: F 308 SER cc_start: 0.7999 (m) cc_final: 0.7541 (t) REVERT: F 317 GLU cc_start: 0.7301 (mt-10) cc_final: 0.7038 (mt-10) REVERT: F 326 MET cc_start: 0.7514 (mtt) cc_final: 0.7306 (mtp) REVERT: F 333 THR cc_start: 0.7453 (m) cc_final: 0.6926 (p) REVERT: F 366 ASP cc_start: 0.6956 (m-30) cc_final: 0.6538 (m-30) REVERT: F 369 GLN cc_start: 0.7760 (tp40) cc_final: 0.7536 (tp40) REVERT: F 377 GLU cc_start: 0.7260 (tp30) cc_final: 0.6838 (tp30) REVERT: F 379 ASP cc_start: 0.7159 (t0) cc_final: 0.6897 (t0) REVERT: F 389 VAL cc_start: 0.8228 (t) cc_final: 0.8002 (p) REVERT: F 391 THR cc_start: 0.7954 (m) cc_final: 0.7534 (p) REVERT: F 417 LYS cc_start: 0.8393 (mttm) cc_final: 0.8141 (mmmm) REVERT: F 427 LYS cc_start: 0.8103 (mmtt) cc_final: 0.7809 (mmtt) REVERT: F 447 GLN cc_start: 0.6981 (tp-100) cc_final: 0.6455 (tp-100) REVERT: G 19 SER cc_start: 0.8477 (m) cc_final: 0.8195 (m) REVERT: G 22 LYS cc_start: 0.7973 (mmtm) cc_final: 0.7709 (mmtm) REVERT: G 44 ASN cc_start: 0.8092 (t0) cc_final: 0.7822 (t0) REVERT: G 89 SER cc_start: 0.7877 (m) cc_final: 0.7461 (p) REVERT: G 105 GLU cc_start: 0.7354 (mt-10) cc_final: 0.7120 (mt-10) REVERT: G 110 GLU cc_start: 0.7438 (tp30) cc_final: 0.6676 (tp30) REVERT: G 114 GLU cc_start: 0.7357 (mt-10) cc_final: 0.7013 (mt-10) REVERT: G 122 LEU cc_start: 0.8034 (tp) cc_final: 0.7797 (tt) REVERT: G 126 GLU cc_start: 0.6521 (mt-10) cc_final: 0.6194 (mt-10) REVERT: G 165 LYS cc_start: 0.7660 (pttp) cc_final: 0.7224 (pttp) REVERT: G 168 LYS cc_start: 0.8198 (tttm) cc_final: 0.7772 (tttm) REVERT: G 171 LYS cc_start: 0.8178 (mtpt) cc_final: 0.7700 (mtpt) REVERT: G 173 ASP cc_start: 0.8280 (t70) cc_final: 0.8059 (t70) REVERT: G 189 ASP cc_start: 0.7884 (m-30) cc_final: 0.7527 (m-30) REVERT: G 203 GLN cc_start: 0.7666 (pt0) cc_final: 0.7246 (tt0) REVERT: G 212 GLU cc_start: 0.7135 (mm-30) cc_final: 0.6742 (mm-30) REVERT: G 215 LEU cc_start: 0.8186 (tp) cc_final: 0.7454 (tp) REVERT: G 219 GLU cc_start: 0.6342 (tp30) cc_final: 0.6041 (tp30) REVERT: G 225 LYS cc_start: 0.7780 (mmpt) cc_final: 0.7566 (mmpt) REVERT: G 230 LYS cc_start: 0.8334 (mttt) cc_final: 0.8045 (mtmt) REVERT: G 232 LYS cc_start: 0.8111 (mttt) cc_final: 0.7781 (mtmm) REVERT: G 235 ILE cc_start: 0.8384 (mp) cc_final: 0.8017 (mm) REVERT: G 244 ASP cc_start: 0.7357 (m-30) cc_final: 0.6959 (m-30) REVERT: G 259 MET cc_start: 0.6934 (mmt) cc_final: 0.6656 (mmt) REVERT: G 268 LYS cc_start: 0.7574 (mtmt) cc_final: 0.7270 (mtmt) REVERT: G 278 GLU cc_start: 0.7131 (mt-10) cc_final: 0.6764 (mt-10) REVERT: G 311 CYS cc_start: 0.8294 (m) cc_final: 0.7766 (m) REVERT: G 346 SER cc_start: 0.7964 (m) cc_final: 0.7587 (p) REVERT: G 376 LYS cc_start: 0.8162 (tptp) cc_final: 0.7693 (tptp) REVERT: G 380 GLN cc_start: 0.8070 (mt0) cc_final: 0.7834 (mt0) REVERT: G 381 THR cc_start: 0.7849 (m) cc_final: 0.7600 (p) REVERT: G 388 GLU cc_start: 0.7736 (tp30) cc_final: 0.6836 (tp30) REVERT: G 393 HIS cc_start: 0.7959 (t70) cc_final: 0.7640 (t-170) REVERT: G 396 GLU cc_start: 0.7221 (mt-10) cc_final: 0.6840 (mt-10) REVERT: G 418 LYS cc_start: 0.8282 (OUTLIER) cc_final: 0.7968 (ttpt) REVERT: G 426 GLU cc_start: 0.7529 (mm-30) cc_final: 0.7201 (mm-30) REVERT: G 427 LYS cc_start: 0.8714 (tttp) cc_final: 0.8364 (tttp) REVERT: G 429 HIS cc_start: 0.8208 (m170) cc_final: 0.7939 (m170) REVERT: H 38 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7490 (mm-30) REVERT: H 90 MET cc_start: 0.7518 (mtm) cc_final: 0.7288 (mtm) REVERT: H 100 PHE cc_start: 0.7443 (t80) cc_final: 0.7217 (t80) REVERT: H 141 GLU cc_start: 0.7726 (tt0) cc_final: 0.7182 (tt0) REVERT: H 161 LEU cc_start: 0.8497 (tt) cc_final: 0.8257 (tp) REVERT: H 167 GLU cc_start: 0.7066 (mt-10) cc_final: 0.6856 (mp0) REVERT: H 168 MET cc_start: 0.7656 (mtp) cc_final: 0.7420 (mtp) REVERT: H 178 MET cc_start: 0.7616 (tpp) cc_final: 0.7350 (tpp) REVERT: H 191 ASP cc_start: 0.7521 (m-30) cc_final: 0.7085 (m-30) REVERT: H 207 ARG cc_start: 0.8046 (ptp-170) cc_final: 0.7514 (ttm110) REVERT: H 211 ARG cc_start: 0.7826 (ttt180) cc_final: 0.7508 (ttm170) REVERT: H 218 MET cc_start: 0.7670 (mtp) cc_final: 0.7417 (mtp) REVERT: H 224 PHE cc_start: 0.8339 (m-80) cc_final: 0.7855 (m-80) REVERT: H 237 GLU cc_start: 0.6962 (tp30) cc_final: 0.6628 (tp30) REVERT: H 241 THR cc_start: 0.8545 (m) cc_final: 0.7924 (t) REVERT: H 246 GLU cc_start: 0.7225 (mt-10) cc_final: 0.6931 (mt-10) REVERT: H 248 ASP cc_start: 0.6910 (m-30) cc_final: 0.6525 (m-30) REVERT: H 257 PHE cc_start: 0.8282 (p90) cc_final: 0.8018 (p90) REVERT: H 267 GLU cc_start: 0.7012 (mt-10) cc_final: 0.6103 (mt-10) REVERT: H 269 LYS cc_start: 0.7844 (mtmt) cc_final: 0.7089 (mtmt) REVERT: H 271 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7039 (pm20) REVERT: H 317 GLU cc_start: 0.7167 (mt-10) cc_final: 0.6930 (mt-10) REVERT: H 329 ASN cc_start: 0.8251 (p0) cc_final: 0.7808 (p0) REVERT: H 376 GLU cc_start: 0.6612 (tp30) cc_final: 0.6160 (tp30) REVERT: H 391 THR cc_start: 0.8706 (m) cc_final: 0.8391 (t) REVERT: H 436 GLU cc_start: 0.6540 (tm-30) cc_final: 0.6127 (tm-30) REVERT: H 440 THR cc_start: 0.8674 (m) cc_final: 0.8190 (p) REVERT: H 444 LYS cc_start: 0.8119 (mttp) cc_final: 0.7752 (mttp) REVERT: I 33 LYS cc_start: 0.8287 (mttm) cc_final: 0.7971 (mttp) REVERT: I 34 GLN cc_start: 0.8562 (tp40) cc_final: 0.7895 (tm-30) REVERT: I 37 SER cc_start: 0.8594 (m) cc_final: 0.7734 (p) REVERT: I 44 ASN cc_start: 0.8332 (t0) cc_final: 0.8032 (t0) REVERT: I 54 GLU cc_start: 0.7141 (mm-30) cc_final: 0.6809 (mm-30) REVERT: I 61 MET cc_start: 0.7854 (mmm) cc_final: 0.7332 (mmm) REVERT: I 89 SER cc_start: 0.8510 (m) cc_final: 0.8255 (p) REVERT: I 100 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7306 (mt-10) REVERT: I 113 MET cc_start: 0.6687 (OUTLIER) cc_final: 0.6399 (ttm) REVERT: I 126 GLU cc_start: 0.6562 (tt0) cc_final: 0.6185 (tt0) REVERT: I 141 CYS cc_start: 0.8112 (m) cc_final: 0.7789 (m) REVERT: I 155 SER cc_start: 0.8483 (p) cc_final: 0.8190 (t) REVERT: I 158 ILE cc_start: 0.8686 (mm) cc_final: 0.8336 (mp) REVERT: I 161 LEU cc_start: 0.8112 (mt) cc_final: 0.7909 (mp) REVERT: I 162 LYS cc_start: 0.8166 (ttmt) cc_final: 0.7753 (ttmm) REVERT: I 165 LYS cc_start: 0.7755 (ttmt) cc_final: 0.7458 (mttp) REVERT: I 181 GLN cc_start: 0.7435 (mt0) cc_final: 0.7213 (mt0) REVERT: I 194 GLU cc_start: 0.7512 (mt-10) cc_final: 0.7167 (mt-10) REVERT: I 201 LYS cc_start: 0.7508 (ttmt) cc_final: 0.7184 (ttmm) REVERT: I 209 TYR cc_start: 0.7862 (m-80) cc_final: 0.7516 (m-80) REVERT: I 225 LYS cc_start: 0.7467 (mtpt) cc_final: 0.6979 (ttmm) REVERT: I 237 ASP cc_start: 0.7400 (t0) cc_final: 0.7133 (t0) REVERT: I 244 ASP cc_start: 0.6962 (m-30) cc_final: 0.6709 (m-30) REVERT: I 249 ARG cc_start: 0.6998 (ttm110) cc_final: 0.6667 (ttm-80) REVERT: I 258 SER cc_start: 0.8982 (m) cc_final: 0.8737 (p) REVERT: I 265 LYS cc_start: 0.7779 (tttt) cc_final: 0.7542 (tttm) REVERT: I 352 LEU cc_start: 0.7872 (OUTLIER) cc_final: 0.7591 (mt) REVERT: I 353 ASP cc_start: 0.6816 (m-30) cc_final: 0.6550 (m-30) REVERT: I 362 ARG cc_start: 0.7371 (ttp80) cc_final: 0.6942 (ttp80) REVERT: I 364 MET cc_start: 0.7162 (mtp) cc_final: 0.5084 (mtp) REVERT: I 369 GLN cc_start: 0.7902 (mp10) cc_final: 0.7645 (mp10) REVERT: I 372 LYS cc_start: 0.8064 (mtpt) cc_final: 0.7854 (mttm) REVERT: I 388 GLU cc_start: 0.7039 (tp30) cc_final: 0.6547 (tp30) REVERT: I 392 ASN cc_start: 0.7797 (m-40) cc_final: 0.7218 (m110) REVERT: I 428 GLU cc_start: 0.7349 (pt0) cc_final: 0.7122 (pt0) REVERT: J 38 GLU cc_start: 0.7736 (mm-30) cc_final: 0.7432 (mm-30) REVERT: J 67 LYS cc_start: 0.8110 (ttmm) cc_final: 0.7798 (ttmm) REVERT: J 94 LEU cc_start: 0.7938 (mt) cc_final: 0.7581 (mt) REVERT: J 115 LYS cc_start: 0.8079 (mtmt) cc_final: 0.7820 (mtpt) REVERT: J 132 LYS cc_start: 0.7745 (mttp) cc_final: 0.7304 (mttm) REVERT: J 136 GLU cc_start: 0.7348 (mt-10) cc_final: 0.6691 (mm-30) REVERT: J 141 GLU cc_start: 0.7044 (tt0) cc_final: 0.6476 (tt0) REVERT: J 168 MET cc_start: 0.7142 (ptt) cc_final: 0.6863 (ptp) REVERT: J 194 THR cc_start: 0.6765 (t) cc_final: 0.6476 (p) REVERT: J 201 LYS cc_start: 0.8099 (tptm) cc_final: 0.7546 (tttt) REVERT: J 234 LYS cc_start: 0.7707 (mtpt) cc_final: 0.7400 (ttmm) REVERT: J 235 ARG cc_start: 0.7436 (ttm110) cc_final: 0.6518 (ttm110) REVERT: J 236 LYS cc_start: 0.8018 (mtpt) cc_final: 0.7709 (mtpt) REVERT: J 255 GLN cc_start: 0.8431 (mm110) cc_final: 0.7980 (mm-40) REVERT: J 269 LYS cc_start: 0.7070 (mmtp) cc_final: 0.6531 (mmtp) REVERT: J 271 GLU cc_start: 0.7477 (mp0) cc_final: 0.7028 (mp0) REVERT: J 279 LYS cc_start: 0.8242 (tptm) cc_final: 0.7933 (tptt) REVERT: J 314 ARG cc_start: 0.6296 (mmt180) cc_final: 0.6078 (mmt180) REVERT: J 317 GLU cc_start: 0.6359 (mt-10) cc_final: 0.5741 (mt-10) REVERT: J 348 ILE cc_start: 0.8313 (tp) cc_final: 0.7261 (tp) REVERT: J 349 ASP cc_start: 0.7921 (p0) cc_final: 0.7537 (p0) REVERT: J 352 ASP cc_start: 0.7172 (m-30) cc_final: 0.6632 (m-30) REVERT: J 375 CYS cc_start: 0.7717 (m) cc_final: 0.7445 (m) REVERT: J 443 MET cc_start: 0.6952 (OUTLIER) cc_final: 0.6588 (ttp) REVERT: J 445 GLU cc_start: 0.7023 (tm-30) cc_final: 0.6577 (tm-30) REVERT: Q 27 PHE cc_start: 0.8310 (m-80) cc_final: 0.7869 (m-80) REVERT: Q 34 ARG cc_start: 0.7390 (ttm110) cc_final: 0.6841 (tmm160) REVERT: Q 37 LYS cc_start: 0.7680 (OUTLIER) cc_final: 0.7372 (mttm) REVERT: Q 61 LEU cc_start: 0.8777 (mt) cc_final: 0.8439 (mm) REVERT: Q 62 THR cc_start: 0.8973 (m) cc_final: 0.8489 (t) REVERT: Q 66 LEU cc_start: 0.8755 (mt) cc_final: 0.8505 (mt) REVERT: R 38 SER cc_start: 0.8517 (m) cc_final: 0.8104 (t) REVERT: R 59 MET cc_start: 0.7920 (tpp) cc_final: 0.7587 (tpp) REVERT: R 62 MET cc_start: 0.7576 (mmm) cc_final: 0.7208 (mmm) REVERT: R 65 PHE cc_start: 0.8854 (t80) cc_final: 0.8378 (t80) REVERT: R 69 ILE cc_start: 0.8514 (OUTLIER) cc_final: 0.8313 (mt) REVERT: R 101 LEU cc_start: 0.8222 (mt) cc_final: 0.7831 (mt) REVERT: R 113 GLU cc_start: 0.7837 (mm-30) cc_final: 0.7487 (mm-30) REVERT: S 95 LYS cc_start: 0.8452 (ttmt) cc_final: 0.8157 (ttmt) REVERT: T 37 TYR cc_start: 0.8890 (m-80) cc_final: 0.8627 (m-80) REVERT: T 46 LYS cc_start: 0.8645 (mmtm) cc_final: 0.8296 (mmtp) REVERT: T 48 VAL cc_start: 0.8665 (t) cc_final: 0.8391 (p) REVERT: T 57 LYS cc_start: 0.8289 (mmmt) cc_final: 0.7871 (mmmt) REVERT: T 71 GLU cc_start: 0.7591 (mt-10) cc_final: 0.7360 (mt-10) REVERT: T 76 GLU cc_start: 0.6738 (tp30) cc_final: 0.5933 (tp30) REVERT: T 79 ARG cc_start: 0.7909 (mtm110) cc_final: 0.7444 (mtm110) REVERT: T 93 GLU cc_start: 0.7441 (OUTLIER) cc_final: 0.7050 (mt-10) REVERT: T 95 GLN cc_start: 0.8097 (tt0) cc_final: 0.7834 (tt0) REVERT: T 105 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7079 (mm-30) REVERT: T 108 LYS cc_start: 0.8420 (ttmm) cc_final: 0.8123 (ttmm) REVERT: T 111 VAL cc_start: 0.8755 (t) cc_final: 0.8463 (t) REVERT: T 112 SER cc_start: 0.8563 (t) cc_final: 0.8188 (p) REVERT: T 115 THR cc_start: 0.8343 (t) cc_final: 0.8092 (p) REVERT: T 122 THR cc_start: 0.8483 (m) cc_final: 0.8257 (p) REVERT: U 78 PHE cc_start: 0.7727 (m-10) cc_final: 0.7379 (m-80) REVERT: U 97 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7495 (mt-10) REVERT: U 109 LEU cc_start: 0.8727 (mp) cc_final: 0.8204 (mt) REVERT: U 130 ILE cc_start: 0.8422 (mt) cc_final: 0.8117 (mm) REVERT: U 131 ARG cc_start: 0.8429 (mtp180) cc_final: 0.8167 (mtp180) REVERT: V 35 ARG cc_start: 0.8595 (mmm-85) cc_final: 0.8161 (mtp180) REVERT: V 66 ILE cc_start: 0.8508 (mt) cc_final: 0.8233 (mm) REVERT: V 67 ARG cc_start: 0.7693 (ttm-80) cc_final: 0.7320 (ttm-80) REVERT: W 53 ARG cc_start: 0.8058 (ptm160) cc_final: 0.7780 (ptm160) REVERT: W 122 LYS cc_start: 0.8218 (ptpt) cc_final: 0.7879 (ptpt) REVERT: W 125 GLN cc_start: 0.7929 (mt0) cc_final: 0.7597 (mt0) REVERT: W 129 ARG cc_start: 0.7755 (ttt180) cc_final: 0.7492 (ttt180) REVERT: X 51 TYR cc_start: 0.8681 (m-80) cc_final: 0.8362 (m-80) REVERT: X 59 LYS cc_start: 0.7953 (tptm) cc_final: 0.7641 (tttm) REVERT: X 78 ARG cc_start: 0.8268 (mtm-85) cc_final: 0.8041 (mtm-85) REVERT: X 92 ARG cc_start: 0.7236 (OUTLIER) cc_final: 0.6683 (mtp-110) REVERT: X 93 GLN cc_start: 0.7694 (mm-40) cc_final: 0.7458 (mm-40) outliers start: 122 outliers final: 86 residues processed: 1557 average time/residue: 0.2758 time to fit residues: 669.2929 Evaluate side-chains 1597 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 1499 time to evaluate : 1.400 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 704 GLU Chi-restraints excluded: chain A residue 1895 ARG Chi-restraints excluded: chain A residue 1906 GLN Chi-restraints excluded: chain A residue 2138 SER Chi-restraints excluded: chain A residue 2186 LEU Chi-restraints excluded: chain A residue 2197 THR Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 48 ILE Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 244 ILE Chi-restraints excluded: chain C residue 325 LEU Chi-restraints excluded: chain C residue 365 LEU Chi-restraints excluded: chain D residue 94 SER Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 207 ASP Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain E residue 260 MET Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 422 LYS Chi-restraints excluded: chain E residue 441 LYS Chi-restraints excluded: chain E residue 445 LYS Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 71 ARG Chi-restraints excluded: chain F residue 123 PHE Chi-restraints excluded: chain F residue 134 GLU Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 364 GLU Chi-restraints excluded: chain F residue 431 SER Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 90 LYS Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 139 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 282 VAL Chi-restraints excluded: chain G residue 365 LEU Chi-restraints excluded: chain G residue 371 MET Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain G residue 428 GLU Chi-restraints excluded: chain H residue 98 THR Chi-restraints excluded: chain H residue 112 GLU Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 285 GLU Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 383 SER Chi-restraints excluded: chain H residue 398 SER Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain H residue 425 ASP Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain I residue 52 ILE Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 113 MET Chi-restraints excluded: chain I residue 139 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 287 ILE Chi-restraints excluded: chain I residue 317 ARG Chi-restraints excluded: chain I residue 323 ILE Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 386 ILE Chi-restraints excluded: chain I residue 399 THR Chi-restraints excluded: chain I residue 435 GLU Chi-restraints excluded: chain I residue 445 LYS Chi-restraints excluded: chain J residue 138 ILE Chi-restraints excluded: chain J residue 177 LYS Chi-restraints excluded: chain J residue 182 LEU Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 434 LEU Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain J residue 439 SER Chi-restraints excluded: chain J residue 443 MET Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 56 SER Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 98 VAL Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 76 THR Chi-restraints excluded: chain S residue 115 LEU Chi-restraints excluded: chain S residue 116 LEU Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain U residue 65 LEU Chi-restraints excluded: chain W residue 46 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 124 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 88 TYR Chi-restraints excluded: chain X residue 92 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 181 optimal weight: 0.6980 chunk 261 optimal weight: 0.7980 chunk 457 optimal weight: 0.5980 chunk 335 optimal weight: 0.4980 chunk 463 optimal weight: 8.9990 chunk 316 optimal weight: 0.9980 chunk 405 optimal weight: 7.9990 chunk 77 optimal weight: 0.0670 chunk 417 optimal weight: 3.9990 chunk 95 optimal weight: 2.9990 chunk 166 optimal weight: 1.9990 overall best weight: 0.5318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 732 HIS ** A 936 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS E 408 GLN G 280 ASN ** G 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 ASN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 251 ASN ** I 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 146 GLN J 251 ASN ** J 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 441 GLN ** Q 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 49 HIS ** U 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 93 GLN W 55 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.110626 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3147 r_free = 0.3147 target = 0.093460 restraints weight = 76452.029| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3196 r_free = 0.3196 target = 0.096410 restraints weight = 35872.482| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.098308 restraints weight = 20334.670| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3248 r_free = 0.3248 target = 0.099539 restraints weight = 13286.004| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3262 r_free = 0.3262 target = 0.100374 restraints weight = 9768.796| |-----------------------------------------------------------------------------| r_work (final): 0.3251 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7416 moved from start: 0.3149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 42955 Z= 0.134 Angle : 0.610 11.500 58950 Z= 0.318 Chirality : 0.044 0.356 6717 Planarity : 0.004 0.050 6773 Dihedral : 20.499 177.985 7662 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 2.82 % Allowed : 18.90 % Favored : 78.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.49 (0.12), residues: 4640 helix: 1.73 (0.11), residues: 2310 sheet: 0.33 (0.19), residues: 672 loop : 0.35 (0.15), residues: 1658 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG F 334 TYR 0.036 0.002 TYR T 83 PHE 0.019 0.001 PHE C 248 TRP 0.011 0.001 TRP A 740 HIS 0.008 0.001 HIS I 348 Details of bonding type rmsd/Z covalent geometry : bond 0.00285 / 0.13 (42947) covalent geometry : angle 0.61007 / 0.32 (58941) hydrogen bonds : bond 0.03838 / 2.59 ( 2042) hydrogen bonds : angle 3.81925 / 2.74 ( 5640) metal coordination : bond 0.00999 / 0.33 ( 8) metal coordination : angle 1.35135 / 0.70 ( 9) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1614 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 1500 time to evaluate : 1.396 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 618 LEU cc_start: 0.8436 (tp) cc_final: 0.8194 (tp) REVERT: A 634 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7483 (mm-30) REVERT: A 636 LYS cc_start: 0.8439 (mttt) cc_final: 0.7987 (mmmt) REVERT: A 653 THR cc_start: 0.8550 (m) cc_final: 0.8243 (t) REVERT: A 660 LEU cc_start: 0.8484 (mp) cc_final: 0.7963 (mt) REVERT: A 667 TRP cc_start: 0.7320 (m100) cc_final: 0.7023 (m-10) REVERT: A 682 TRP cc_start: 0.8536 (t-100) cc_final: 0.7971 (t-100) REVERT: A 684 MET cc_start: 0.8163 (mmm) cc_final: 0.7834 (mmm) REVERT: A 686 LEU cc_start: 0.8798 (mt) cc_final: 0.8490 (mm) REVERT: A 744 ILE cc_start: 0.8548 (mt) cc_final: 0.8333 (mp) REVERT: A 747 GLU cc_start: 0.7278 (mm-30) cc_final: 0.6653 (mm-30) REVERT: A 752 LYS cc_start: 0.8265 (ptmm) cc_final: 0.7942 (ptmm) REVERT: A 753 ASN cc_start: 0.8115 (t0) cc_final: 0.7440 (t0) REVERT: A 758 ARG cc_start: 0.6996 (ttm170) cc_final: 0.6624 (ttm110) REVERT: A 785 LEU cc_start: 0.8418 (tp) cc_final: 0.7545 (tp) REVERT: A 787 SER cc_start: 0.8107 (m) cc_final: 0.7773 (p) REVERT: A 789 MET cc_start: 0.7033 (mmp) cc_final: 0.6652 (mmp) REVERT: A 804 LYS cc_start: 0.8497 (tttt) cc_final: 0.7946 (tttp) REVERT: A 805 GLU cc_start: 0.8532 (tp30) cc_final: 0.8155 (tp30) REVERT: A 825 LEU cc_start: 0.8384 (tp) cc_final: 0.8038 (tp) REVERT: A 827 LYS cc_start: 0.8608 (mtpt) cc_final: 0.8335 (mmmm) REVERT: A 863 LYS cc_start: 0.8064 (tptp) cc_final: 0.7146 (tptp) REVERT: A 866 ARG cc_start: 0.7385 (mmm160) cc_final: 0.7081 (mmm-85) REVERT: A 867 CYS cc_start: 0.7588 (m) cc_final: 0.6344 (m) REVERT: A 939 GLN cc_start: 0.7675 (mm-40) cc_final: 0.7407 (mt0) REVERT: A 973 VAL cc_start: 0.8467 (m) cc_final: 0.8049 (p) REVERT: A 1891 GLU cc_start: 0.7053 (tm-30) cc_final: 0.6808 (tm-30) REVERT: A 1893 ARG cc_start: 0.7409 (mtt180) cc_final: 0.7057 (mtt180) REVERT: A 1936 ILE cc_start: 0.8310 (mm) cc_final: 0.7913 (mt) REVERT: A 1944 SER cc_start: 0.7887 (p) cc_final: 0.7519 (t) REVERT: A 1953 GLU cc_start: 0.7558 (mm-30) cc_final: 0.6954 (mm-30) REVERT: A 1957 ARG cc_start: 0.7811 (mtp180) cc_final: 0.7440 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7505 (tp40) cc_final: 0.7045 (tp40) REVERT: A 1967 ASP cc_start: 0.7261 (m-30) cc_final: 0.6987 (m-30) REVERT: A 1991 HIS cc_start: 0.7998 (t-170) cc_final: 0.6905 (t-170) REVERT: A 2008 GLU cc_start: 0.7195 (mt-10) cc_final: 0.6823 (mt-10) REVERT: A 2023 ARG cc_start: 0.7371 (mmm160) cc_final: 0.6803 (mmm160) REVERT: A 2026 CYS cc_start: 0.7775 (m) cc_final: 0.7141 (p) REVERT: A 2030 THR cc_start: 0.7111 (t) cc_final: 0.6022 (p) REVERT: A 2052 LEU cc_start: 0.8135 (mp) cc_final: 0.7903 (mm) REVERT: A 2053 ARG cc_start: 0.7587 (mmm-85) cc_final: 0.7206 (mtp85) REVERT: A 2062 VAL cc_start: 0.7879 (t) cc_final: 0.7485 (m) REVERT: A 2071 MET cc_start: 0.6175 (tpp) cc_final: 0.5681 (tpp) REVERT: A 2086 TYR cc_start: 0.7364 (p90) cc_final: 0.6304 (p90) REVERT: A 2092 SER cc_start: 0.8358 (m) cc_final: 0.7834 (p) REVERT: A 2113 CYS cc_start: 0.7539 (m) cc_final: 0.7196 (t) REVERT: A 2159 ARG cc_start: 0.7053 (mtp85) cc_final: 0.6711 (mtp85) REVERT: A 2160 ASP cc_start: 0.7162 (p0) cc_final: 0.6861 (p0) REVERT: A 2165 ARG cc_start: 0.7804 (ttm-80) cc_final: 0.7340 (mtp85) REVERT: A 2168 SER cc_start: 0.8044 (m) cc_final: 0.7179 (p) REVERT: A 2169 GLU cc_start: 0.7130 (mt-10) cc_final: 0.6738 (mp0) REVERT: B 133 MET cc_start: 0.5844 (mmt) cc_final: 0.5591 (mmt) REVERT: C 72 ARG cc_start: 0.8043 (tpp80) cc_final: 0.7522 (tpp80) REVERT: C 76 ASP cc_start: 0.8245 (m-30) cc_final: 0.7828 (m-30) REVERT: C 88 PHE cc_start: 0.7558 (m-80) cc_final: 0.6962 (m-80) REVERT: C 124 ARG cc_start: 0.7630 (mtm180) cc_final: 0.7196 (ptt90) REVERT: C 142 GLU cc_start: 0.7258 (mm-30) cc_final: 0.6972 (mp0) REVERT: C 273 GLU cc_start: 0.7886 (mp0) cc_final: 0.7594 (pm20) REVERT: C 291 GLU cc_start: 0.5059 (mt-10) cc_final: 0.4784 (mt-10) REVERT: C 302 ILE cc_start: 0.7978 (mt) cc_final: 0.7655 (mm) REVERT: C 303 GLN cc_start: 0.7276 (mt0) cc_final: 0.6974 (mt0) REVERT: C 336 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6780 (mm-30) REVERT: D 84 PHE cc_start: 0.8202 (t80) cc_final: 0.7818 (t80) REVERT: E 37 SER cc_start: 0.8392 (m) cc_final: 0.7870 (p) REVERT: E 61 MET cc_start: 0.7725 (mpp) cc_final: 0.7208 (mpp) REVERT: E 94 CYS cc_start: 0.7326 (t) cc_final: 0.7065 (t) REVERT: E 120 ILE cc_start: 0.8083 (mt) cc_final: 0.7878 (mt) REVERT: E 161 LEU cc_start: 0.7967 (mt) cc_final: 0.7684 (mt) REVERT: E 168 LYS cc_start: 0.8272 (tttt) cc_final: 0.8042 (tttp) REVERT: E 180 LEU cc_start: 0.8377 (mt) cc_final: 0.8060 (mm) REVERT: E 182 LYS cc_start: 0.8120 (mtmt) cc_final: 0.7814 (mtpp) REVERT: E 194 GLU cc_start: 0.6528 (tp30) cc_final: 0.6275 (tp30) REVERT: E 201 LYS cc_start: 0.7942 (tptm) cc_final: 0.7475 (tptm) REVERT: E 229 HIS cc_start: 0.7928 (t70) cc_final: 0.7632 (t-90) REVERT: E 235 ILE cc_start: 0.8531 (mm) cc_final: 0.8226 (mt) REVERT: E 242 ASP cc_start: 0.7098 (m-30) cc_final: 0.6791 (m-30) REVERT: E 281 LYS cc_start: 0.7831 (mttt) cc_final: 0.7558 (mmtp) REVERT: E 285 LYS cc_start: 0.7542 (ttmm) cc_final: 0.7314 (ttmm) REVERT: E 370 GLU cc_start: 0.7638 (mt-10) cc_final: 0.7376 (mt-10) REVERT: E 372 LYS cc_start: 0.8408 (mtpt) cc_final: 0.8156 (ttmm) REVERT: E 373 GLN cc_start: 0.8000 (OUTLIER) cc_final: 0.7769 (mt0) REVERT: E 388 GLU cc_start: 0.7678 (tp30) cc_final: 0.7314 (tm-30) REVERT: E 392 ASN cc_start: 0.8043 (m-40) cc_final: 0.7273 (m-40) REVERT: E 396 GLU cc_start: 0.7392 (tt0) cc_final: 0.6916 (tm-30) REVERT: E 400 LYS cc_start: 0.7861 (OUTLIER) cc_final: 0.7371 (ptpp) REVERT: E 414 ASN cc_start: 0.7709 (t0) cc_final: 0.7260 (t0) REVERT: E 428 GLU cc_start: 0.7671 (pt0) cc_final: 0.7192 (mt-10) REVERT: E 429 HIS cc_start: 0.8682 (m90) cc_final: 0.8387 (m90) REVERT: E 431 GLU cc_start: 0.7034 (mt-10) cc_final: 0.6351 (mm-30) REVERT: E 432 GLU cc_start: 0.7161 (tt0) cc_final: 0.6592 (tp30) REVERT: E 441 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.7997 (mtmm) REVERT: F 21 ARG cc_start: 0.7970 (mtm110) cc_final: 0.7397 (mtt90) REVERT: F 22 ILE cc_start: 0.7946 (mt) cc_final: 0.7500 (mm) REVERT: F 38 GLU cc_start: 0.7569 (mm-30) cc_final: 0.7291 (mm-30) REVERT: F 61 GLU cc_start: 0.7764 (mm-30) cc_final: 0.7298 (mm-30) REVERT: F 101 THR cc_start: 0.7957 (m) cc_final: 0.7601 (t) REVERT: F 106 SER cc_start: 0.8300 (m) cc_final: 0.7625 (p) REVERT: F 107 GLU cc_start: 0.7128 (mt-10) cc_final: 0.6741 (mt-10) REVERT: F 123 PHE cc_start: 0.7404 (OUTLIER) cc_final: 0.7185 (m-80) REVERT: F 130 ARG cc_start: 0.7662 (ttm110) cc_final: 0.7382 (ttm-80) REVERT: F 132 LYS cc_start: 0.7420 (mtpp) cc_final: 0.6901 (mtpp) REVERT: F 136 GLU cc_start: 0.7480 (mt-10) cc_final: 0.7141 (mt-10) REVERT: F 139 GLU cc_start: 0.7197 (tt0) cc_final: 0.6987 (tt0) REVERT: F 141 GLU cc_start: 0.6790 (tt0) cc_final: 0.6465 (tt0) REVERT: F 142 VAL cc_start: 0.8387 (t) cc_final: 0.8101 (m) REVERT: F 168 MET cc_start: 0.6668 (mtp) cc_final: 0.6371 (ttp) REVERT: F 178 MET cc_start: 0.7978 (tpp) cc_final: 0.7766 (tpp) REVERT: F 180 GLU cc_start: 0.7551 (tm-30) cc_final: 0.7191 (tm-30) REVERT: F 186 LYS cc_start: 0.8067 (mtpp) cc_final: 0.7560 (mtpp) REVERT: F 191 ASP cc_start: 0.7109 (m-30) cc_final: 0.6482 (m-30) REVERT: F 234 LYS cc_start: 0.7899 (mttt) cc_final: 0.7499 (mttt) REVERT: F 269 LYS cc_start: 0.7568 (mmtp) cc_final: 0.7202 (mmtp) REVERT: F 284 ARG cc_start: 0.7508 (ttp80) cc_final: 0.7217 (ttp80) REVERT: F 288 LYS cc_start: 0.7681 (ttpt) cc_final: 0.7442 (ttpp) REVERT: F 308 SER cc_start: 0.7995 (m) cc_final: 0.7515 (t) REVERT: F 317 GLU cc_start: 0.7340 (mt-10) cc_final: 0.7005 (mt-10) REVERT: F 333 THR cc_start: 0.7422 (m) cc_final: 0.6922 (p) REVERT: F 366 ASP cc_start: 0.6923 (m-30) cc_final: 0.6542 (m-30) REVERT: F 369 GLN cc_start: 0.7739 (tp40) cc_final: 0.7494 (tp40) REVERT: F 377 GLU cc_start: 0.7258 (tp30) cc_final: 0.6822 (tp30) REVERT: F 379 ASP cc_start: 0.7155 (t0) cc_final: 0.6892 (t0) REVERT: F 389 VAL cc_start: 0.8224 (t) cc_final: 0.7964 (p) REVERT: F 391 THR cc_start: 0.7938 (m) cc_final: 0.7514 (p) REVERT: F 417 LYS cc_start: 0.8400 (mttm) cc_final: 0.8143 (mmmm) REVERT: F 420 GLU cc_start: 0.7641 (tm-30) cc_final: 0.7301 (tm-30) REVERT: F 436 GLU cc_start: 0.6564 (tm-30) cc_final: 0.6220 (tm-30) REVERT: F 447 GLN cc_start: 0.6991 (tp-100) cc_final: 0.6464 (tp-100) REVERT: G 19 SER cc_start: 0.8478 (m) cc_final: 0.8259 (m) REVERT: G 22 LYS cc_start: 0.7960 (mmtm) cc_final: 0.7699 (mmtm) REVERT: G 44 ASN cc_start: 0.8061 (t0) cc_final: 0.7795 (t0) REVERT: G 61 MET cc_start: 0.8288 (mmm) cc_final: 0.8085 (mmm) REVERT: G 89 SER cc_start: 0.7844 (m) cc_final: 0.7419 (p) REVERT: G 100 GLU cc_start: 0.7268 (mt-10) cc_final: 0.7055 (mt-10) REVERT: G 105 GLU cc_start: 0.7388 (mt-10) cc_final: 0.7144 (mt-10) REVERT: G 110 GLU cc_start: 0.7441 (tp30) cc_final: 0.6301 (tp30) REVERT: G 114 GLU cc_start: 0.7339 (mt-10) cc_final: 0.6600 (mt-10) REVERT: G 122 LEU cc_start: 0.8054 (tp) cc_final: 0.7850 (tt) REVERT: G 126 GLU cc_start: 0.6469 (mt-10) cc_final: 0.5973 (mt-10) REVERT: G 137 GLU cc_start: 0.6798 (tt0) cc_final: 0.6492 (tt0) REVERT: G 165 LYS cc_start: 0.7606 (pttp) cc_final: 0.7208 (pttp) REVERT: G 168 LYS cc_start: 0.8165 (tttm) cc_final: 0.7730 (tttm) REVERT: G 171 LYS cc_start: 0.8180 (mtpt) cc_final: 0.7675 (mtpt) REVERT: G 189 ASP cc_start: 0.7812 (m-30) cc_final: 0.7488 (m-30) REVERT: G 203 GLN cc_start: 0.7685 (pt0) cc_final: 0.7121 (tt0) REVERT: G 212 GLU cc_start: 0.7120 (mm-30) cc_final: 0.6635 (mm-30) REVERT: G 219 GLU cc_start: 0.6385 (tp30) cc_final: 0.5977 (tp30) REVERT: G 225 LYS cc_start: 0.7668 (mmpt) cc_final: 0.7445 (mmpt) REVERT: G 230 LYS cc_start: 0.8373 (mttt) cc_final: 0.8021 (mtmt) REVERT: G 232 LYS cc_start: 0.8141 (mttt) cc_final: 0.7829 (mtmm) REVERT: G 235 ILE cc_start: 0.8354 (mp) cc_final: 0.7925 (mm) REVERT: G 244 ASP cc_start: 0.7289 (m-30) cc_final: 0.6817 (m-30) REVERT: G 259 MET cc_start: 0.6968 (mmt) cc_final: 0.6689 (mmt) REVERT: G 268 LYS cc_start: 0.7573 (mtmt) cc_final: 0.7170 (mtmt) REVERT: G 278 GLU cc_start: 0.7197 (mt-10) cc_final: 0.6770 (mt-10) REVERT: G 311 CYS cc_start: 0.8295 (m) cc_final: 0.7801 (m) REVERT: G 346 SER cc_start: 0.7911 (m) cc_final: 0.7488 (p) REVERT: G 376 LYS cc_start: 0.8158 (tptp) cc_final: 0.7650 (tptp) REVERT: G 380 GLN cc_start: 0.8009 (mt0) cc_final: 0.7721 (mt0) REVERT: G 381 THR cc_start: 0.7897 (m) cc_final: 0.7638 (p) REVERT: G 388 GLU cc_start: 0.7732 (tp30) cc_final: 0.6806 (tp30) REVERT: G 393 HIS cc_start: 0.7935 (t70) cc_final: 0.7596 (t-170) REVERT: G 396 GLU cc_start: 0.7209 (mt-10) cc_final: 0.6866 (mt-10) REVERT: G 418 LYS cc_start: 0.8299 (OUTLIER) cc_final: 0.7987 (ttpt) REVERT: G 426 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7227 (mm-30) REVERT: G 427 LYS cc_start: 0.8697 (tttp) cc_final: 0.8359 (tttp) REVERT: G 429 HIS cc_start: 0.8198 (m170) cc_final: 0.7959 (m170) REVERT: H 38 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7505 (mm-30) REVERT: H 90 MET cc_start: 0.7542 (mtm) cc_final: 0.7339 (mtm) REVERT: H 100 PHE cc_start: 0.7416 (t80) cc_final: 0.7190 (t80) REVERT: H 141 GLU cc_start: 0.7634 (tt0) cc_final: 0.7095 (tt0) REVERT: H 161 LEU cc_start: 0.8436 (tt) cc_final: 0.8206 (tp) REVERT: H 167 GLU cc_start: 0.7084 (mt-10) cc_final: 0.6790 (mm-30) REVERT: H 168 MET cc_start: 0.7662 (mtp) cc_final: 0.7379 (mtp) REVERT: H 191 ASP cc_start: 0.7523 (m-30) cc_final: 0.7139 (m-30) REVERT: H 207 ARG cc_start: 0.8042 (ptp-170) cc_final: 0.7476 (ttm110) REVERT: H 211 ARG cc_start: 0.7833 (ttt180) cc_final: 0.7530 (ttm170) REVERT: H 218 MET cc_start: 0.7691 (mtp) cc_final: 0.7362 (mtp) REVERT: H 224 PHE cc_start: 0.8368 (m-80) cc_final: 0.7755 (m-80) REVERT: H 231 GLU cc_start: 0.7514 (tt0) cc_final: 0.7225 (tt0) REVERT: H 241 THR cc_start: 0.8470 (m) cc_final: 0.7885 (t) REVERT: H 246 GLU cc_start: 0.7243 (mt-10) cc_final: 0.6950 (mt-10) REVERT: H 248 ASP cc_start: 0.6773 (m-30) cc_final: 0.6401 (m-30) REVERT: H 267 GLU cc_start: 0.6987 (mt-10) cc_final: 0.5874 (mt-10) REVERT: H 269 LYS cc_start: 0.7713 (mtmt) cc_final: 0.7267 (mtmt) REVERT: H 303 MET cc_start: 0.7064 (mmp) cc_final: 0.6828 (mmm) REVERT: H 317 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6858 (mt-10) REVERT: H 329 ASN cc_start: 0.8228 (p0) cc_final: 0.7822 (p0) REVERT: H 440 THR cc_start: 0.8654 (m) cc_final: 0.8279 (p) REVERT: H 441 GLN cc_start: 0.7641 (mt0) cc_final: 0.7261 (mt0) REVERT: H 444 LYS cc_start: 0.8106 (mttp) cc_final: 0.7760 (mttp) REVERT: I 33 LYS cc_start: 0.8254 (mttm) cc_final: 0.7935 (mttp) REVERT: I 34 GLN cc_start: 0.8562 (tp40) cc_final: 0.7911 (tm-30) REVERT: I 37 SER cc_start: 0.8584 (m) cc_final: 0.7703 (p) REVERT: I 44 ASN cc_start: 0.8380 (t0) cc_final: 0.7977 (t0) REVERT: I 54 GLU cc_start: 0.7259 (mm-30) cc_final: 0.6884 (mm-30) REVERT: I 61 MET cc_start: 0.7833 (mmm) cc_final: 0.7320 (mmm) REVERT: I 89 SER cc_start: 0.8476 (m) cc_final: 0.8193 (p) REVERT: I 100 GLU cc_start: 0.7670 (mt-10) cc_final: 0.7374 (mt-10) REVERT: I 118 ARG cc_start: 0.7055 (ttm-80) cc_final: 0.6843 (mtm-85) REVERT: I 137 GLU cc_start: 0.7127 (tt0) cc_final: 0.6740 (tp30) REVERT: I 155 SER cc_start: 0.8458 (p) cc_final: 0.8091 (t) REVERT: I 158 ILE cc_start: 0.8638 (mm) cc_final: 0.8311 (mp) REVERT: I 162 LYS cc_start: 0.8153 (ttmt) cc_final: 0.7755 (ttmm) REVERT: I 178 GLU cc_start: 0.7374 (mt-10) cc_final: 0.7021 (tp30) REVERT: I 186 GLU cc_start: 0.7087 (mm-30) cc_final: 0.6737 (mm-30) REVERT: I 201 LYS cc_start: 0.7467 (ttmt) cc_final: 0.7103 (ttmm) REVERT: I 209 TYR cc_start: 0.7791 (m-80) cc_final: 0.7391 (m-80) REVERT: I 219 GLU cc_start: 0.7458 (tp30) cc_final: 0.7248 (tp30) REVERT: I 225 LYS cc_start: 0.7503 (mtpt) cc_final: 0.7018 (ttmm) REVERT: I 227 ASP cc_start: 0.6917 (t0) cc_final: 0.6513 (t70) REVERT: I 244 ASP cc_start: 0.6991 (m-30) cc_final: 0.6756 (m-30) REVERT: I 249 ARG cc_start: 0.6915 (ttm110) cc_final: 0.6576 (ttm-80) REVERT: I 279 ILE cc_start: 0.8362 (OUTLIER) cc_final: 0.8069 (mp) REVERT: I 348 HIS cc_start: 0.7768 (m90) cc_final: 0.7567 (m-70) REVERT: I 352 LEU cc_start: 0.7790 (OUTLIER) cc_final: 0.7554 (mt) REVERT: I 353 ASP cc_start: 0.6770 (m-30) cc_final: 0.6529 (m-30) REVERT: I 362 ARG cc_start: 0.7335 (ttp80) cc_final: 0.6883 (ttp80) REVERT: I 372 LYS cc_start: 0.8098 (mtpt) cc_final: 0.7842 (mttm) REVERT: I 388 GLU cc_start: 0.6965 (tp30) cc_final: 0.6399 (tp30) REVERT: I 389 GLU cc_start: 0.7679 (pt0) cc_final: 0.7191 (tm-30) REVERT: I 392 ASN cc_start: 0.7904 (m-40) cc_final: 0.7469 (m110) REVERT: I 396 GLU cc_start: 0.7370 (mt-10) cc_final: 0.6950 (mt-10) REVERT: I 422 LYS cc_start: 0.7853 (mmtm) cc_final: 0.7589 (mmtm) REVERT: J 38 GLU cc_start: 0.7665 (mm-30) cc_final: 0.7285 (mm-30) REVERT: J 67 LYS cc_start: 0.8115 (ttmm) cc_final: 0.7797 (ttmm) REVERT: J 94 LEU cc_start: 0.7924 (mt) cc_final: 0.7544 (mt) REVERT: J 115 LYS cc_start: 0.8116 (mtmt) cc_final: 0.7737 (mtmm) REVERT: J 132 LYS cc_start: 0.7722 (mttp) cc_final: 0.7286 (mttm) REVERT: J 136 GLU cc_start: 0.7237 (mt-10) cc_final: 0.6566 (mm-30) REVERT: J 141 GLU cc_start: 0.6993 (tt0) cc_final: 0.6409 (tt0) REVERT: J 146 GLN cc_start: 0.7711 (tm130) cc_final: 0.7304 (tm-30) REVERT: J 168 MET cc_start: 0.7120 (ptt) cc_final: 0.6897 (ptp) REVERT: J 194 THR cc_start: 0.6764 (t) cc_final: 0.6481 (p) REVERT: J 201 LYS cc_start: 0.8033 (tptm) cc_final: 0.7211 (tttm) REVERT: J 234 LYS cc_start: 0.7708 (mtpt) cc_final: 0.7416 (ttmm) REVERT: J 235 ARG cc_start: 0.7394 (ttm110) cc_final: 0.6276 (ttm110) REVERT: J 236 LYS cc_start: 0.8040 (mtpt) cc_final: 0.7701 (mtpt) REVERT: J 255 GLN cc_start: 0.8392 (mm110) cc_final: 0.7915 (mm-40) REVERT: J 269 LYS cc_start: 0.6959 (mmtp) cc_final: 0.6681 (mmtp) REVERT: J 279 LYS cc_start: 0.8258 (tptm) cc_final: 0.7902 (tptt) REVERT: J 302 HIS cc_start: 0.7752 (p-80) cc_final: 0.7329 (p-80) REVERT: J 310 SER cc_start: 0.7710 (m) cc_final: 0.7327 (p) REVERT: J 313 ASN cc_start: 0.7566 (m-40) cc_final: 0.7220 (m-40) REVERT: J 314 ARG cc_start: 0.6255 (mmt180) cc_final: 0.6015 (mmt180) REVERT: J 317 GLU cc_start: 0.6646 (mt-10) cc_final: 0.5644 (mt-10) REVERT: J 348 ILE cc_start: 0.8290 (tp) cc_final: 0.7236 (tp) REVERT: J 349 ASP cc_start: 0.7917 (p0) cc_final: 0.7539 (p0) REVERT: J 352 ASP cc_start: 0.7097 (m-30) cc_final: 0.6630 (m-30) REVERT: J 375 CYS cc_start: 0.7667 (m) cc_final: 0.7360 (m) REVERT: J 443 MET cc_start: 0.6893 (OUTLIER) cc_final: 0.6528 (ttp) REVERT: J 445 GLU cc_start: 0.7061 (tm-30) cc_final: 0.6574 (tm-30) REVERT: Q 27 PHE cc_start: 0.8299 (m-80) cc_final: 0.7867 (m-80) REVERT: Q 34 ARG cc_start: 0.7398 (ttm110) cc_final: 0.6811 (tmm160) REVERT: Q 37 LYS cc_start: 0.7667 (OUTLIER) cc_final: 0.7384 (mttm) REVERT: Q 61 LEU cc_start: 0.8755 (mt) cc_final: 0.8457 (mm) REVERT: Q 62 THR cc_start: 0.8976 (m) cc_final: 0.8511 (t) REVERT: Q 66 LEU cc_start: 0.8743 (mt) cc_final: 0.8496 (mt) REVERT: Q 85 HIS cc_start: 0.8075 (m170) cc_final: 0.7826 (m-70) REVERT: R 38 SER cc_start: 0.8529 (m) cc_final: 0.8079 (t) REVERT: R 62 MET cc_start: 0.7580 (mmm) cc_final: 0.7177 (mmm) REVERT: R 65 PHE cc_start: 0.8839 (t80) cc_final: 0.8301 (t80) REVERT: R 69 ILE cc_start: 0.8514 (OUTLIER) cc_final: 0.8304 (mt) REVERT: R 101 LEU cc_start: 0.8178 (mt) cc_final: 0.7772 (mt) REVERT: R 113 GLU cc_start: 0.7818 (mm-30) cc_final: 0.7466 (mm-30) REVERT: S 95 LYS cc_start: 0.8434 (ttmt) cc_final: 0.8143 (ttmt) REVERT: T 37 TYR cc_start: 0.8879 (m-80) cc_final: 0.8607 (m-80) REVERT: T 46 LYS cc_start: 0.8636 (mmtm) cc_final: 0.8301 (mmtp) REVERT: T 48 VAL cc_start: 0.8644 (t) cc_final: 0.8357 (p) REVERT: T 57 LYS cc_start: 0.8300 (mmmt) cc_final: 0.7855 (mmmt) REVERT: T 76 GLU cc_start: 0.6783 (tp30) cc_final: 0.5981 (tp30) REVERT: T 79 ARG cc_start: 0.7834 (mtm110) cc_final: 0.7367 (mtm110) REVERT: T 80 LEU cc_start: 0.8557 (mp) cc_final: 0.8032 (mp) REVERT: T 93 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.7012 (mt-10) REVERT: T 95 GLN cc_start: 0.8105 (tt0) cc_final: 0.7846 (tt0) REVERT: T 105 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7031 (mm-30) REVERT: T 108 LYS cc_start: 0.8415 (ttmm) cc_final: 0.8109 (ttmm) REVERT: T 111 VAL cc_start: 0.8730 (t) cc_final: 0.8425 (t) REVERT: T 112 SER cc_start: 0.8543 (t) cc_final: 0.8173 (p) REVERT: T 115 THR cc_start: 0.8478 (t) cc_final: 0.8171 (p) REVERT: T 122 THR cc_start: 0.8483 (m) cc_final: 0.8214 (p) REVERT: U 78 PHE cc_start: 0.7724 (m-10) cc_final: 0.7354 (m-80) REVERT: U 97 GLU cc_start: 0.7762 (mt-10) cc_final: 0.7484 (mt-10) REVERT: U 109 LEU cc_start: 0.8706 (mp) cc_final: 0.8013 (mt) REVERT: U 130 ILE cc_start: 0.8390 (mt) cc_final: 0.8108 (mm) REVERT: V 35 ARG cc_start: 0.8603 (mmm-85) cc_final: 0.8156 (mtp180) REVERT: V 66 ILE cc_start: 0.8464 (mt) cc_final: 0.8195 (mm) REVERT: V 67 ARG cc_start: 0.7686 (ttm-80) cc_final: 0.7264 (ttm-80) REVERT: W 53 ARG cc_start: 0.8058 (ptm160) cc_final: 0.7805 (ptm160) REVERT: W 122 LYS cc_start: 0.8228 (ptpt) cc_final: 0.7940 (ptpt) REVERT: W 125 GLN cc_start: 0.7979 (mt0) cc_final: 0.7599 (mt0) REVERT: X 59 LYS cc_start: 0.7953 (tptm) cc_final: 0.7648 (tttm) REVERT: X 93 GLN cc_start: 0.7708 (mm-40) cc_final: 0.7449 (mm-40) outliers start: 114 outliers final: 83 residues processed: 1532 average time/residue: 0.2766 time to fit residues: 660.4337 Evaluate side-chains 1557 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 1463 time to evaluate : 1.409 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 704 GLU Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 1895 ARG Chi-restraints excluded: chain A residue 1906 GLN Chi-restraints excluded: chain A residue 2101 LEU Chi-restraints excluded: chain A residue 2138 SER Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 48 ILE Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 325 LEU Chi-restraints excluded: chain C residue 365 LEU Chi-restraints excluded: chain C residue 368 GLU Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 207 ASP Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 373 GLN Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 422 LYS Chi-restraints excluded: chain E residue 441 LYS Chi-restraints excluded: chain E residue 445 LYS Chi-restraints excluded: chain E residue 446 ILE Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 123 PHE Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 364 GLU Chi-restraints excluded: chain F residue 431 SER Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 90 LYS Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 139 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 365 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain G residue 428 GLU Chi-restraints excluded: chain G residue 433 ILE Chi-restraints excluded: chain H residue 98 THR Chi-restraints excluded: chain H residue 112 GLU Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 285 GLU Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 398 SER Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain H residue 425 ASP Chi-restraints excluded: chain H residue 447 GLN Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 139 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 264 MET Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 287 ILE Chi-restraints excluded: chain I residue 323 ILE Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 386 ILE Chi-restraints excluded: chain I residue 399 THR Chi-restraints excluded: chain I residue 445 LYS Chi-restraints excluded: chain J residue 138 ILE Chi-restraints excluded: chain J residue 177 LYS Chi-restraints excluded: chain J residue 182 LEU Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 379 ASP Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 434 LEU Chi-restraints excluded: chain J residue 443 MET Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 56 SER Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 98 VAL Chi-restraints excluded: chain R residue 123 SER Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 115 LEU Chi-restraints excluded: chain S residue 116 LEU Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain U residue 65 LEU Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 124 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 88 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 88 optimal weight: 0.8980 chunk 381 optimal weight: 0.9980 chunk 22 optimal weight: 3.9990 chunk 201 optimal weight: 1.9990 chunk 449 optimal weight: 2.9990 chunk 322 optimal weight: 0.5980 chunk 106 optimal weight: 0.7980 chunk 213 optimal weight: 3.9990 chunk 195 optimal weight: 2.9990 chunk 142 optimal weight: 0.8980 chunk 41 optimal weight: 3.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 732 HIS A 750 ASN ** A 936 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS G 280 ASN ** G 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 ASN H 25 HIS H 251 ASN I 42 GLN I 181 GLN ** I 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 251 ASN ** J 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 441 GLN ** Q 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 49 HIS T 63 ASN ** U 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 93 GLN W 55 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.110019 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3137 r_free = 0.3137 target = 0.092864 restraints weight = 76690.718| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3185 r_free = 0.3185 target = 0.095757 restraints weight = 36098.049| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3216 r_free = 0.3216 target = 0.097657 restraints weight = 20581.206| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3237 r_free = 0.3237 target = 0.098915 restraints weight = 13458.427| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.099736 restraints weight = 9865.317| |-----------------------------------------------------------------------------| r_work (final): 0.3241 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7425 moved from start: 0.3285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 42955 Z= 0.156 Angle : 0.618 11.768 58950 Z= 0.322 Chirality : 0.044 0.380 6717 Planarity : 0.005 0.085 6773 Dihedral : 20.498 178.109 7662 Min Nonbonded Distance : 1.878 Molprobity Statistics. All-atom Clashscore : 9.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 2.90 % Allowed : 19.40 % Favored : 77.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.45 (0.12), residues: 4640 helix: 1.71 (0.11), residues: 2295 sheet: 0.31 (0.19), residues: 668 loop : 0.34 (0.15), residues: 1677 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.001 ARG A 971 TYR 0.033 0.002 TYR T 83 PHE 0.026 0.002 PHE A2105 TRP 0.012 0.001 TRP C 68 HIS 0.008 0.001 HIS I 348 Details of bonding type rmsd/Z covalent geometry : bond 0.00328 / 0.16 (42947) covalent geometry : angle 0.61788 / 0.32 (58941) hydrogen bonds : bond 0.03952 / 2.66 ( 2042) hydrogen bonds : angle 3.82820 / 2.75 ( 5640) metal coordination : bond 0.01187 / 0.41 ( 8) metal coordination : angle 1.49737 / 0.77 ( 9) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1614 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 117 poor density : 1497 time to evaluate : 1.426 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 634 GLU cc_start: 0.7807 (mm-30) cc_final: 0.7466 (mm-30) REVERT: A 636 LYS cc_start: 0.8431 (mttt) cc_final: 0.7857 (mtpp) REVERT: A 653 THR cc_start: 0.8557 (m) cc_final: 0.8260 (t) REVERT: A 660 LEU cc_start: 0.8495 (mp) cc_final: 0.7987 (mt) REVERT: A 667 TRP cc_start: 0.7370 (m100) cc_final: 0.7068 (m-10) REVERT: A 682 TRP cc_start: 0.8527 (t-100) cc_final: 0.7987 (t-100) REVERT: A 683 GLU cc_start: 0.8423 (tt0) cc_final: 0.7913 (tm-30) REVERT: A 684 MET cc_start: 0.8155 (mmm) cc_final: 0.7528 (mmm) REVERT: A 744 ILE cc_start: 0.8548 (mt) cc_final: 0.8345 (mp) REVERT: A 747 GLU cc_start: 0.7287 (mm-30) cc_final: 0.6650 (mm-30) REVERT: A 753 ASN cc_start: 0.8139 (t0) cc_final: 0.7483 (t0) REVERT: A 758 ARG cc_start: 0.7028 (ttm170) cc_final: 0.6630 (ttm110) REVERT: A 785 LEU cc_start: 0.8403 (tp) cc_final: 0.7500 (tp) REVERT: A 787 SER cc_start: 0.8114 (m) cc_final: 0.7788 (p) REVERT: A 789 MET cc_start: 0.7040 (mmp) cc_final: 0.6657 (mmp) REVERT: A 804 LYS cc_start: 0.8528 (tttt) cc_final: 0.7952 (tttm) REVERT: A 805 GLU cc_start: 0.8536 (tp30) cc_final: 0.8095 (tp30) REVERT: A 825 LEU cc_start: 0.8419 (tp) cc_final: 0.8053 (tp) REVERT: A 827 LYS cc_start: 0.8673 (mtpt) cc_final: 0.8391 (mmmm) REVERT: A 834 ARG cc_start: 0.7981 (mmt180) cc_final: 0.7621 (mmt-90) REVERT: A 863 LYS cc_start: 0.8101 (tptp) cc_final: 0.7167 (tptp) REVERT: A 867 CYS cc_start: 0.7554 (m) cc_final: 0.6308 (m) REVERT: A 939 GLN cc_start: 0.7669 (mm-40) cc_final: 0.7419 (mt0) REVERT: A 973 VAL cc_start: 0.8521 (m) cc_final: 0.8095 (p) REVERT: A 1890 GLU cc_start: 0.7654 (tp30) cc_final: 0.7266 (tp30) REVERT: A 1891 GLU cc_start: 0.7068 (tm-30) cc_final: 0.6830 (tm-30) REVERT: A 1893 ARG cc_start: 0.7402 (mtt180) cc_final: 0.7080 (mtt180) REVERT: A 1904 ILE cc_start: 0.7707 (mt) cc_final: 0.7427 (tt) REVERT: A 1936 ILE cc_start: 0.8322 (mm) cc_final: 0.7911 (mt) REVERT: A 1944 SER cc_start: 0.7913 (p) cc_final: 0.7561 (t) REVERT: A 1953 GLU cc_start: 0.7564 (mm-30) cc_final: 0.6957 (mm-30) REVERT: A 1957 ARG cc_start: 0.7798 (mtp180) cc_final: 0.7455 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7467 (tp40) cc_final: 0.7010 (tp40) REVERT: A 1967 ASP cc_start: 0.7256 (m-30) cc_final: 0.6987 (m-30) REVERT: A 2008 GLU cc_start: 0.7211 (mt-10) cc_final: 0.6807 (mt-10) REVERT: A 2026 CYS cc_start: 0.7703 (m) cc_final: 0.7405 (t) REVERT: A 2030 THR cc_start: 0.7097 (t) cc_final: 0.6192 (p) REVERT: A 2062 VAL cc_start: 0.7841 (t) cc_final: 0.7451 (m) REVERT: A 2071 MET cc_start: 0.6207 (tpp) cc_final: 0.5698 (tpp) REVERT: A 2086 TYR cc_start: 0.7492 (p90) cc_final: 0.6365 (p90) REVERT: A 2092 SER cc_start: 0.8370 (m) cc_final: 0.7851 (p) REVERT: A 2113 CYS cc_start: 0.7493 (m) cc_final: 0.7165 (t) REVERT: A 2159 ARG cc_start: 0.7026 (mtp85) cc_final: 0.6704 (mtp85) REVERT: A 2160 ASP cc_start: 0.7144 (p0) cc_final: 0.6900 (p0) REVERT: A 2165 ARG cc_start: 0.7748 (ttm-80) cc_final: 0.7287 (mtp85) REVERT: A 2168 SER cc_start: 0.8066 (m) cc_final: 0.7203 (p) REVERT: A 2169 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6748 (mp0) REVERT: B 133 MET cc_start: 0.6095 (mmt) cc_final: 0.5844 (mmt) REVERT: C 40 PHE cc_start: 0.7741 (m-80) cc_final: 0.7366 (m-80) REVERT: C 72 ARG cc_start: 0.8038 (tpp80) cc_final: 0.7506 (tpp80) REVERT: C 76 ASP cc_start: 0.8235 (m-30) cc_final: 0.7836 (m-30) REVERT: C 88 PHE cc_start: 0.7561 (m-80) cc_final: 0.6987 (m-80) REVERT: C 108 SER cc_start: 0.8136 (m) cc_final: 0.7515 (p) REVERT: C 124 ARG cc_start: 0.7578 (mtm180) cc_final: 0.7102 (ptt90) REVERT: C 142 GLU cc_start: 0.7277 (mm-30) cc_final: 0.6994 (mp0) REVERT: C 215 ASP cc_start: 0.6738 (t0) cc_final: 0.6429 (t0) REVERT: C 273 GLU cc_start: 0.7876 (mp0) cc_final: 0.7596 (pm20) REVERT: C 274 ARG cc_start: 0.7874 (mmm-85) cc_final: 0.6756 (mtp85) REVERT: C 291 GLU cc_start: 0.5237 (mt-10) cc_final: 0.4853 (mt-10) REVERT: C 302 ILE cc_start: 0.8066 (mt) cc_final: 0.7721 (mm) REVERT: C 303 GLN cc_start: 0.7336 (mt0) cc_final: 0.6992 (mt0) REVERT: C 336 GLU cc_start: 0.7070 (mm-30) cc_final: 0.6858 (mm-30) REVERT: D 84 PHE cc_start: 0.8242 (t80) cc_final: 0.7863 (t80) REVERT: D 114 ARG cc_start: 0.7563 (mtp180) cc_final: 0.7310 (ptm160) REVERT: E 37 SER cc_start: 0.8434 (m) cc_final: 0.7898 (t) REVERT: E 61 MET cc_start: 0.7723 (mpp) cc_final: 0.7199 (mpp) REVERT: E 110 GLU cc_start: 0.7296 (tp30) cc_final: 0.7039 (tp30) REVERT: E 120 ILE cc_start: 0.8075 (mt) cc_final: 0.7867 (mt) REVERT: E 132 GLU cc_start: 0.7256 (tt0) cc_final: 0.6775 (tt0) REVERT: E 161 LEU cc_start: 0.7986 (mt) cc_final: 0.7700 (mt) REVERT: E 180 LEU cc_start: 0.8378 (mt) cc_final: 0.8091 (mm) REVERT: E 182 LYS cc_start: 0.8133 (mtmt) cc_final: 0.7798 (mtpp) REVERT: E 194 GLU cc_start: 0.6572 (tp30) cc_final: 0.6349 (tp30) REVERT: E 201 LYS cc_start: 0.7953 (tptm) cc_final: 0.7474 (tptm) REVERT: E 212 GLU cc_start: 0.6906 (mt-10) cc_final: 0.6481 (mp0) REVERT: E 229 HIS cc_start: 0.7881 (t70) cc_final: 0.7581 (t-90) REVERT: E 235 ILE cc_start: 0.8529 (mm) cc_final: 0.8229 (mt) REVERT: E 242 ASP cc_start: 0.7094 (m-30) cc_final: 0.6750 (m-30) REVERT: E 281 LYS cc_start: 0.7855 (mttt) cc_final: 0.7568 (mmtp) REVERT: E 285 LYS cc_start: 0.7598 (ttmm) cc_final: 0.7369 (ttmm) REVERT: E 346 SER cc_start: 0.8431 (m) cc_final: 0.7923 (t) REVERT: E 370 GLU cc_start: 0.7615 (mt-10) cc_final: 0.7263 (mt-10) REVERT: E 372 LYS cc_start: 0.8407 (mtpt) cc_final: 0.8164 (ttmm) REVERT: E 388 GLU cc_start: 0.7687 (tp30) cc_final: 0.7306 (tm-30) REVERT: E 392 ASN cc_start: 0.8046 (m-40) cc_final: 0.7289 (m-40) REVERT: E 396 GLU cc_start: 0.7371 (tt0) cc_final: 0.6912 (tm-30) REVERT: E 400 LYS cc_start: 0.7800 (OUTLIER) cc_final: 0.7309 (ptpp) REVERT: E 414 ASN cc_start: 0.7721 (t0) cc_final: 0.7271 (t0) REVERT: E 428 GLU cc_start: 0.7669 (pt0) cc_final: 0.7172 (mt-10) REVERT: E 429 HIS cc_start: 0.8675 (m90) cc_final: 0.8422 (m90) REVERT: E 431 GLU cc_start: 0.7029 (mt-10) cc_final: 0.6372 (mm-30) REVERT: E 432 GLU cc_start: 0.7162 (tt0) cc_final: 0.6619 (tp30) REVERT: E 441 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.7950 (mtmm) REVERT: F 18 ARG cc_start: 0.6705 (mmm-85) cc_final: 0.6222 (mmm-85) REVERT: F 21 ARG cc_start: 0.7947 (mtm110) cc_final: 0.7394 (mtt180) REVERT: F 22 ILE cc_start: 0.7903 (mt) cc_final: 0.7509 (mm) REVERT: F 38 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7288 (mm-30) REVERT: F 61 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7310 (mm-30) REVERT: F 101 THR cc_start: 0.7952 (m) cc_final: 0.7602 (t) REVERT: F 106 SER cc_start: 0.8259 (m) cc_final: 0.7615 (p) REVERT: F 107 GLU cc_start: 0.7110 (mt-10) cc_final: 0.6722 (mt-10) REVERT: F 123 PHE cc_start: 0.7407 (OUTLIER) cc_final: 0.7183 (m-80) REVERT: F 130 ARG cc_start: 0.7685 (ttm110) cc_final: 0.7386 (ttm-80) REVERT: F 134 GLU cc_start: 0.7261 (mm-30) cc_final: 0.6580 (mm-30) REVERT: F 136 GLU cc_start: 0.7432 (mt-10) cc_final: 0.7161 (mt-10) REVERT: F 139 GLU cc_start: 0.7258 (tt0) cc_final: 0.6906 (tt0) REVERT: F 141 GLU cc_start: 0.6811 (tt0) cc_final: 0.6531 (tt0) REVERT: F 142 VAL cc_start: 0.8354 (t) cc_final: 0.8123 (m) REVERT: F 160 LYS cc_start: 0.7503 (mmmt) cc_final: 0.7192 (mmmt) REVERT: F 168 MET cc_start: 0.6695 (mtp) cc_final: 0.6379 (ttp) REVERT: F 180 GLU cc_start: 0.7559 (tm-30) cc_final: 0.7169 (tm-30) REVERT: F 186 LYS cc_start: 0.8059 (mtpp) cc_final: 0.7562 (mtpp) REVERT: F 191 ASP cc_start: 0.7095 (m-30) cc_final: 0.6674 (m-30) REVERT: F 234 LYS cc_start: 0.7816 (mttt) cc_final: 0.7329 (mttm) REVERT: F 237 GLU cc_start: 0.6701 (tp30) cc_final: 0.6387 (tp30) REVERT: F 269 LYS cc_start: 0.7627 (mmtp) cc_final: 0.7238 (mmtp) REVERT: F 284 ARG cc_start: 0.7534 (ttp80) cc_final: 0.7214 (ttp80) REVERT: F 288 LYS cc_start: 0.7742 (ttpt) cc_final: 0.7502 (ttpp) REVERT: F 308 SER cc_start: 0.8008 (m) cc_final: 0.7569 (t) REVERT: F 317 GLU cc_start: 0.7373 (mt-10) cc_final: 0.7063 (mt-10) REVERT: F 333 THR cc_start: 0.7398 (m) cc_final: 0.6921 (p) REVERT: F 366 ASP cc_start: 0.6933 (m-30) cc_final: 0.6552 (m-30) REVERT: F 369 GLN cc_start: 0.7741 (tp40) cc_final: 0.7523 (tp40) REVERT: F 377 GLU cc_start: 0.7269 (tp30) cc_final: 0.6801 (tp30) REVERT: F 379 ASP cc_start: 0.7150 (t0) cc_final: 0.6885 (t0) REVERT: F 389 VAL cc_start: 0.8241 (t) cc_final: 0.7974 (p) REVERT: F 391 THR cc_start: 0.7940 (m) cc_final: 0.7519 (p) REVERT: F 417 LYS cc_start: 0.8422 (mttm) cc_final: 0.8161 (mmmm) REVERT: F 436 GLU cc_start: 0.6576 (tm-30) cc_final: 0.6236 (tm-30) REVERT: F 447 GLN cc_start: 0.7061 (tp-100) cc_final: 0.6526 (tp-100) REVERT: G 19 SER cc_start: 0.8461 (m) cc_final: 0.8173 (m) REVERT: G 22 LYS cc_start: 0.7968 (mmtm) cc_final: 0.7712 (mmtm) REVERT: G 44 ASN cc_start: 0.8083 (t0) cc_final: 0.7837 (t0) REVERT: G 89 SER cc_start: 0.7853 (m) cc_final: 0.7440 (p) REVERT: G 100 GLU cc_start: 0.7291 (mt-10) cc_final: 0.6965 (mt-10) REVERT: G 105 GLU cc_start: 0.7375 (mt-10) cc_final: 0.7131 (mt-10) REVERT: G 110 GLU cc_start: 0.7431 (tp30) cc_final: 0.6699 (tp30) REVERT: G 114 GLU cc_start: 0.7363 (mt-10) cc_final: 0.7051 (mt-10) REVERT: G 122 LEU cc_start: 0.8046 (tp) cc_final: 0.7815 (tt) REVERT: G 126 GLU cc_start: 0.6447 (mt-10) cc_final: 0.6062 (mt-10) REVERT: G 165 LYS cc_start: 0.7643 (pttp) cc_final: 0.7213 (pttp) REVERT: G 168 LYS cc_start: 0.8113 (tttm) cc_final: 0.7675 (tttm) REVERT: G 171 LYS cc_start: 0.8203 (mtpt) cc_final: 0.7653 (mtpt) REVERT: G 189 ASP cc_start: 0.7923 (m-30) cc_final: 0.7526 (m-30) REVERT: G 201 LYS cc_start: 0.7172 (mmtm) cc_final: 0.6873 (mmtm) REVERT: G 203 GLN cc_start: 0.7700 (pt0) cc_final: 0.7160 (tt0) REVERT: G 212 GLU cc_start: 0.7161 (mm-30) cc_final: 0.6800 (mm-30) REVERT: G 219 GLU cc_start: 0.6363 (tp30) cc_final: 0.5982 (tp30) REVERT: G 230 LYS cc_start: 0.8354 (mttt) cc_final: 0.8010 (mtmt) REVERT: G 232 LYS cc_start: 0.8103 (mttt) cc_final: 0.7764 (mttp) REVERT: G 235 ILE cc_start: 0.8352 (mp) cc_final: 0.7966 (mm) REVERT: G 244 ASP cc_start: 0.7334 (m-30) cc_final: 0.6910 (m-30) REVERT: G 259 MET cc_start: 0.6932 (mmt) cc_final: 0.6685 (mmt) REVERT: G 268 LYS cc_start: 0.7561 (mtmt) cc_final: 0.7122 (mtmt) REVERT: G 278 GLU cc_start: 0.7163 (mt-10) cc_final: 0.6787 (mt-10) REVERT: G 311 CYS cc_start: 0.8317 (m) cc_final: 0.7809 (m) REVERT: G 346 SER cc_start: 0.7905 (m) cc_final: 0.7492 (p) REVERT: G 376 LYS cc_start: 0.8159 (tptp) cc_final: 0.7659 (tptp) REVERT: G 380 GLN cc_start: 0.8008 (mt0) cc_final: 0.7730 (mt0) REVERT: G 381 THR cc_start: 0.7894 (m) cc_final: 0.7636 (p) REVERT: G 388 GLU cc_start: 0.7726 (tp30) cc_final: 0.6805 (tp30) REVERT: G 393 HIS cc_start: 0.7929 (t70) cc_final: 0.7574 (t-170) REVERT: G 396 GLU cc_start: 0.7220 (mt-10) cc_final: 0.6875 (mt-10) REVERT: G 418 LYS cc_start: 0.8313 (OUTLIER) cc_final: 0.7984 (ttpt) REVERT: G 426 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7270 (mm-30) REVERT: G 427 LYS cc_start: 0.8698 (tttp) cc_final: 0.8365 (tttp) REVERT: G 429 HIS cc_start: 0.8167 (m170) cc_final: 0.7931 (m170) REVERT: H 38 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7597 (mm-30) REVERT: H 90 MET cc_start: 0.7556 (mtm) cc_final: 0.7349 (mtm) REVERT: H 100 PHE cc_start: 0.7423 (t80) cc_final: 0.7208 (t80) REVERT: H 141 GLU cc_start: 0.7652 (tt0) cc_final: 0.7125 (tt0) REVERT: H 161 LEU cc_start: 0.8508 (tt) cc_final: 0.8273 (tp) REVERT: H 168 MET cc_start: 0.7668 (mtp) cc_final: 0.7372 (mtp) REVERT: H 191 ASP cc_start: 0.7564 (m-30) cc_final: 0.7180 (m-30) REVERT: H 207 ARG cc_start: 0.8048 (ptp-170) cc_final: 0.7490 (ttm110) REVERT: H 211 ARG cc_start: 0.7872 (ttt180) cc_final: 0.7566 (ttm170) REVERT: H 218 MET cc_start: 0.7697 (mtp) cc_final: 0.7364 (mtp) REVERT: H 224 PHE cc_start: 0.8389 (m-80) cc_final: 0.7661 (m-80) REVERT: H 241 THR cc_start: 0.8474 (m) cc_final: 0.7870 (t) REVERT: H 246 GLU cc_start: 0.7247 (mt-10) cc_final: 0.6973 (mt-10) REVERT: H 248 ASP cc_start: 0.6780 (m-30) cc_final: 0.6423 (m-30) REVERT: H 267 GLU cc_start: 0.7005 (mt-10) cc_final: 0.5885 (mt-10) REVERT: H 269 LYS cc_start: 0.7709 (mtmt) cc_final: 0.7004 (mtmt) REVERT: H 271 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7028 (pm20) REVERT: H 317 GLU cc_start: 0.7128 (mt-10) cc_final: 0.6891 (mt-10) REVERT: H 329 ASN cc_start: 0.8225 (p0) cc_final: 0.7794 (p0) REVERT: H 389 VAL cc_start: 0.8474 (t) cc_final: 0.8244 (p) REVERT: H 436 GLU cc_start: 0.6475 (tm-30) cc_final: 0.6058 (tm-30) REVERT: H 440 THR cc_start: 0.8646 (m) cc_final: 0.8162 (p) REVERT: H 441 GLN cc_start: 0.7649 (mt0) cc_final: 0.7258 (mt0) REVERT: H 444 LYS cc_start: 0.8103 (mttp) cc_final: 0.7756 (mttp) REVERT: I 33 LYS cc_start: 0.8260 (mttm) cc_final: 0.7987 (mttp) REVERT: I 34 GLN cc_start: 0.8571 (tp40) cc_final: 0.7926 (tm-30) REVERT: I 37 SER cc_start: 0.8568 (m) cc_final: 0.7698 (p) REVERT: I 44 ASN cc_start: 0.8419 (t0) cc_final: 0.8095 (t0) REVERT: I 54 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6875 (mm-30) REVERT: I 61 MET cc_start: 0.7842 (mmm) cc_final: 0.7384 (mmm) REVERT: I 89 SER cc_start: 0.8488 (m) cc_final: 0.8250 (p) REVERT: I 100 GLU cc_start: 0.7655 (mt-10) cc_final: 0.7224 (mt-10) REVERT: I 118 ARG cc_start: 0.7142 (ttm-80) cc_final: 0.6655 (ttm-80) REVERT: I 155 SER cc_start: 0.8436 (p) cc_final: 0.8117 (t) REVERT: I 158 ILE cc_start: 0.8641 (mm) cc_final: 0.8267 (mp) REVERT: I 162 LYS cc_start: 0.8166 (ttmt) cc_final: 0.7830 (ttmm) REVERT: I 165 LYS cc_start: 0.7754 (ttmt) cc_final: 0.7487 (mttp) REVERT: I 178 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7038 (tp30) REVERT: I 186 GLU cc_start: 0.7077 (mm-30) cc_final: 0.6719 (mm-30) REVERT: I 201 LYS cc_start: 0.7480 (ttmt) cc_final: 0.7132 (ttmm) REVERT: I 209 TYR cc_start: 0.7819 (m-80) cc_final: 0.7484 (m-80) REVERT: I 219 GLU cc_start: 0.7472 (tp30) cc_final: 0.7232 (tp30) REVERT: I 225 LYS cc_start: 0.7544 (mtpt) cc_final: 0.7088 (ttmm) REVERT: I 227 ASP cc_start: 0.6963 (t0) cc_final: 0.6547 (t70) REVERT: I 249 ARG cc_start: 0.6931 (ttm110) cc_final: 0.6639 (ttm-80) REVERT: I 279 ILE cc_start: 0.8362 (OUTLIER) cc_final: 0.8092 (mp) REVERT: I 352 LEU cc_start: 0.7702 (OUTLIER) cc_final: 0.7449 (mt) REVERT: I 362 ARG cc_start: 0.7337 (ttp80) cc_final: 0.6815 (ttp80) REVERT: I 364 MET cc_start: 0.7235 (mtp) cc_final: 0.5748 (mtp) REVERT: I 372 LYS cc_start: 0.8094 (mtpt) cc_final: 0.7845 (mttm) REVERT: I 388 GLU cc_start: 0.6919 (tp30) cc_final: 0.6373 (tp30) REVERT: I 389 GLU cc_start: 0.7629 (pt0) cc_final: 0.7333 (tm-30) REVERT: I 392 ASN cc_start: 0.8065 (m-40) cc_final: 0.7509 (m110) REVERT: I 393 HIS cc_start: 0.6785 (t70) cc_final: 0.6435 (t-170) REVERT: I 396 GLU cc_start: 0.7434 (mt-10) cc_final: 0.7091 (mm-30) REVERT: I 422 LYS cc_start: 0.7985 (mmtm) cc_final: 0.7707 (mmtm) REVERT: I 423 ASP cc_start: 0.7309 (t0) cc_final: 0.6976 (t0) REVERT: I 426 GLU cc_start: 0.7179 (tp30) cc_final: 0.6432 (tp30) REVERT: J 38 GLU cc_start: 0.7635 (mm-30) cc_final: 0.7264 (mm-30) REVERT: J 67 LYS cc_start: 0.8125 (ttmm) cc_final: 0.7811 (ttmm) REVERT: J 94 LEU cc_start: 0.7937 (mt) cc_final: 0.7587 (mt) REVERT: J 115 LYS cc_start: 0.8090 (mtmt) cc_final: 0.7783 (mtpt) REVERT: J 123 PHE cc_start: 0.7542 (m-80) cc_final: 0.7157 (m-10) REVERT: J 132 LYS cc_start: 0.7725 (mttp) cc_final: 0.7309 (mttm) REVERT: J 136 GLU cc_start: 0.7236 (mt-10) cc_final: 0.6695 (mt-10) REVERT: J 141 GLU cc_start: 0.6893 (tt0) cc_final: 0.6355 (tt0) REVERT: J 146 GLN cc_start: 0.7705 (tm130) cc_final: 0.7403 (tm-30) REVERT: J 162 THR cc_start: 0.8008 (m) cc_final: 0.7332 (p) REVERT: J 168 MET cc_start: 0.7220 (ptt) cc_final: 0.6984 (ptp) REVERT: J 194 THR cc_start: 0.6783 (t) cc_final: 0.6414 (p) REVERT: J 201 LYS cc_start: 0.8057 (tptm) cc_final: 0.7634 (tttt) REVERT: J 234 LYS cc_start: 0.7714 (mtpt) cc_final: 0.7464 (mtpp) REVERT: J 235 ARG cc_start: 0.7392 (ttm110) cc_final: 0.7028 (ttm110) REVERT: J 236 LYS cc_start: 0.8058 (mtpt) cc_final: 0.7714 (mtpt) REVERT: J 248 ASP cc_start: 0.6758 (m-30) cc_final: 0.6509 (m-30) REVERT: J 255 GLN cc_start: 0.8388 (mm110) cc_final: 0.7911 (mm-40) REVERT: J 269 LYS cc_start: 0.7008 (mmtp) cc_final: 0.6672 (mmtp) REVERT: J 279 LYS cc_start: 0.8243 (tptm) cc_final: 0.7910 (tptt) REVERT: J 313 ASN cc_start: 0.7580 (m-40) cc_final: 0.7312 (m-40) REVERT: J 314 ARG cc_start: 0.6322 (mmt180) cc_final: 0.6109 (mmt180) REVERT: J 317 GLU cc_start: 0.6670 (mt-10) cc_final: 0.6044 (mt-10) REVERT: J 348 ILE cc_start: 0.8303 (tp) cc_final: 0.7240 (tp) REVERT: J 349 ASP cc_start: 0.8018 (p0) cc_final: 0.7610 (p0) REVERT: J 352 ASP cc_start: 0.7118 (m-30) cc_final: 0.6603 (m-30) REVERT: J 375 CYS cc_start: 0.7713 (m) cc_final: 0.7351 (m) REVERT: J 443 MET cc_start: 0.6878 (OUTLIER) cc_final: 0.6559 (ttp) REVERT: J 445 GLU cc_start: 0.7076 (tm-30) cc_final: 0.6563 (tm-30) REVERT: Q 25 LEU cc_start: 0.7680 (mt) cc_final: 0.7419 (mt) REVERT: Q 34 ARG cc_start: 0.7401 (ttm110) cc_final: 0.6811 (tmm160) REVERT: Q 37 LYS cc_start: 0.7636 (OUTLIER) cc_final: 0.7333 (mttm) REVERT: Q 61 LEU cc_start: 0.8757 (mt) cc_final: 0.8477 (mm) REVERT: Q 62 THR cc_start: 0.8946 (m) cc_final: 0.8487 (t) REVERT: Q 66 LEU cc_start: 0.8745 (mt) cc_final: 0.8498 (mt) REVERT: Q 85 HIS cc_start: 0.8089 (m170) cc_final: 0.7829 (m-70) REVERT: R 38 SER cc_start: 0.8570 (m) cc_final: 0.8312 (t) REVERT: R 62 MET cc_start: 0.7567 (mmm) cc_final: 0.7144 (mmm) REVERT: R 65 PHE cc_start: 0.8844 (t80) cc_final: 0.8313 (t80) REVERT: R 101 LEU cc_start: 0.8203 (mt) cc_final: 0.7796 (mt) REVERT: R 113 GLU cc_start: 0.7828 (mm-30) cc_final: 0.7513 (mm-30) REVERT: S 95 LYS cc_start: 0.8449 (ttmt) cc_final: 0.8145 (ttmt) REVERT: T 37 TYR cc_start: 0.8882 (m-80) cc_final: 0.8605 (m-80) REVERT: T 46 LYS cc_start: 0.8629 (mmtm) cc_final: 0.8300 (mmtp) REVERT: T 48 VAL cc_start: 0.8651 (t) cc_final: 0.8385 (p) REVERT: T 57 LYS cc_start: 0.8286 (mmmt) cc_final: 0.7884 (mmmt) REVERT: T 76 GLU cc_start: 0.6758 (tp30) cc_final: 0.5868 (tp30) REVERT: T 79 ARG cc_start: 0.7829 (mtm110) cc_final: 0.7372 (mtm110) REVERT: T 80 LEU cc_start: 0.8546 (mp) cc_final: 0.7912 (mp) REVERT: T 86 ARG cc_start: 0.6628 (mmt90) cc_final: 0.6224 (mmt90) REVERT: T 93 GLU cc_start: 0.7403 (OUTLIER) cc_final: 0.7022 (mt-10) REVERT: T 95 GLN cc_start: 0.8099 (tt0) cc_final: 0.7848 (tt0) REVERT: T 105 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7036 (mm-30) REVERT: T 108 LYS cc_start: 0.8413 (ttmm) cc_final: 0.8102 (ttmm) REVERT: T 111 VAL cc_start: 0.8739 (t) cc_final: 0.8447 (t) REVERT: T 112 SER cc_start: 0.8550 (t) cc_final: 0.8179 (p) REVERT: T 115 THR cc_start: 0.8449 (t) cc_final: 0.8161 (p) REVERT: T 122 THR cc_start: 0.8486 (m) cc_final: 0.8202 (p) REVERT: U 78 PHE cc_start: 0.7802 (m-10) cc_final: 0.7444 (m-80) REVERT: U 97 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7489 (mt-10) REVERT: U 109 LEU cc_start: 0.8527 (mp) cc_final: 0.8282 (mt) REVERT: U 130 ILE cc_start: 0.8381 (mt) cc_final: 0.8064 (mm) REVERT: V 35 ARG cc_start: 0.8598 (mmm-85) cc_final: 0.8187 (mtp180) REVERT: V 66 ILE cc_start: 0.8451 (mt) cc_final: 0.8225 (mm) REVERT: V 67 ARG cc_start: 0.7701 (ttm-80) cc_final: 0.7283 (ttm-80) REVERT: W 53 ARG cc_start: 0.7967 (ptm160) cc_final: 0.7665 (ptm160) REVERT: W 54 TYR cc_start: 0.8352 (m-80) cc_final: 0.7636 (m-80) REVERT: W 122 LYS cc_start: 0.8232 (ptpt) cc_final: 0.7942 (ptpt) REVERT: W 125 GLN cc_start: 0.7994 (mt0) cc_final: 0.7589 (mt0) REVERT: W 128 ARG cc_start: 0.8081 (mmm-85) cc_final: 0.7778 (mmm-85) REVERT: X 59 LYS cc_start: 0.7951 (tptm) cc_final: 0.7659 (tttm) REVERT: X 78 ARG cc_start: 0.8538 (mtm110) cc_final: 0.8121 (mtm-85) REVERT: X 93 GLN cc_start: 0.7678 (mm-40) cc_final: 0.7397 (mm-40) outliers start: 117 outliers final: 86 residues processed: 1534 average time/residue: 0.2774 time to fit residues: 662.5341 Evaluate side-chains 1587 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 1491 time to evaluate : 1.422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 704 GLU Chi-restraints excluded: chain A residue 852 LYS Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 941 ILE Chi-restraints excluded: chain A residue 1906 GLN Chi-restraints excluded: chain A residue 2080 THR Chi-restraints excluded: chain A residue 2197 THR Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 48 ILE Chi-restraints excluded: chain C residue 109 MET Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 325 LEU Chi-restraints excluded: chain C residue 365 LEU Chi-restraints excluded: chain D residue 94 SER Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 207 ASP Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain E residue 260 MET Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 422 LYS Chi-restraints excluded: chain E residue 441 LYS Chi-restraints excluded: chain E residue 445 LYS Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 71 ARG Chi-restraints excluded: chain F residue 123 PHE Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 238 VAL Chi-restraints excluded: chain F residue 295 VAL Chi-restraints excluded: chain F residue 364 GLU Chi-restraints excluded: chain F residue 431 SER Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 90 LYS Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 139 THR Chi-restraints excluded: chain G residue 179 SER Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 365 LEU Chi-restraints excluded: chain G residue 371 MET Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 415 LEU Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain G residue 428 GLU Chi-restraints excluded: chain G residue 433 ILE Chi-restraints excluded: chain H residue 98 THR Chi-restraints excluded: chain H residue 112 GLU Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 398 SER Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain H residue 425 ASP Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 113 MET Chi-restraints excluded: chain I residue 139 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 237 ASP Chi-restraints excluded: chain I residue 264 MET Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 287 ILE Chi-restraints excluded: chain I residue 323 ILE Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 386 ILE Chi-restraints excluded: chain I residue 399 THR Chi-restraints excluded: chain I residue 427 LYS Chi-restraints excluded: chain I residue 445 LYS Chi-restraints excluded: chain J residue 28 ILE Chi-restraints excluded: chain J residue 138 ILE Chi-restraints excluded: chain J residue 177 LYS Chi-restraints excluded: chain J residue 182 LEU Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 246 GLU Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 434 LEU Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain J residue 443 MET Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 56 SER Chi-restraints excluded: chain R residue 98 VAL Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 76 THR Chi-restraints excluded: chain S residue 116 LEU Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 124 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 88 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 114 optimal weight: 0.0010 chunk 188 optimal weight: 0.7980 chunk 334 optimal weight: 1.9990 chunk 80 optimal weight: 0.9990 chunk 131 optimal weight: 9.9990 chunk 421 optimal weight: 1.9990 chunk 229 optimal weight: 0.4980 chunk 472 optimal weight: 9.9990 chunk 247 optimal weight: 1.9990 chunk 222 optimal weight: 0.2980 chunk 281 optimal weight: 0.9980 overall best weight: 0.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 732 HIS ** A 936 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS E 373 GLN ** G 332 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 348 HIS G 414 ASN H 251 ASN ** I 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 42 GLN I 236 GLN I 348 HIS ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 251 ASN ** J 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 21 GLN R 49 HIS ** R 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 93 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.110769 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3148 r_free = 0.3148 target = 0.093589 restraints weight = 76613.447| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3196 r_free = 0.3196 target = 0.096533 restraints weight = 36047.886| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.098437 restraints weight = 20475.452| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.3248 r_free = 0.3248 target = 0.099689 restraints weight = 13374.530| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3262 r_free = 0.3262 target = 0.100509 restraints weight = 9810.880| |-----------------------------------------------------------------------------| r_work (final): 0.3252 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7412 moved from start: 0.3383 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 42955 Z= 0.135 Angle : 0.622 11.959 58950 Z= 0.322 Chirality : 0.044 0.369 6717 Planarity : 0.004 0.071 6773 Dihedral : 20.455 178.481 7662 Min Nonbonded Distance : 1.928 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 2.58 % Allowed : 20.02 % Favored : 77.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.49 (0.12), residues: 4640 helix: 1.76 (0.11), residues: 2295 sheet: 0.24 (0.19), residues: 691 loop : 0.38 (0.15), residues: 1654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG A 971 TYR 0.030 0.002 TYR T 83 PHE 0.021 0.001 PHE R 65 TRP 0.018 0.001 TRP C 68 HIS 0.008 0.001 HIS I 316 Details of bonding type rmsd/Z covalent geometry : bond 0.00287 / 0.13 (42947) covalent geometry : angle 0.62165 / 0.32 (58941) hydrogen bonds : bond 0.03788 / 2.55 ( 2042) hydrogen bonds : angle 3.78857 / 2.72 ( 5640) metal coordination : bond 0.00869 / 0.30 ( 8) metal coordination : angle 1.45081 / 0.75 ( 9) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1599 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 1495 time to evaluate : 1.479 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 618 LEU cc_start: 0.8405 (tp) cc_final: 0.8180 (tp) REVERT: A 634 GLU cc_start: 0.7794 (mm-30) cc_final: 0.7423 (mm-30) REVERT: A 636 LYS cc_start: 0.8416 (mttt) cc_final: 0.7870 (mtpp) REVERT: A 652 GLN cc_start: 0.7461 (mt0) cc_final: 0.7228 (mt0) REVERT: A 653 THR cc_start: 0.8568 (m) cc_final: 0.8273 (t) REVERT: A 660 LEU cc_start: 0.8459 (mp) cc_final: 0.7957 (mt) REVERT: A 667 TRP cc_start: 0.7288 (m100) cc_final: 0.7011 (m-10) REVERT: A 682 TRP cc_start: 0.8504 (t-100) cc_final: 0.7926 (t-100) REVERT: A 684 MET cc_start: 0.8167 (mmm) cc_final: 0.7888 (mmm) REVERT: A 744 ILE cc_start: 0.8522 (mt) cc_final: 0.8317 (mp) REVERT: A 747 GLU cc_start: 0.7276 (mm-30) cc_final: 0.6675 (mm-30) REVERT: A 753 ASN cc_start: 0.8145 (t0) cc_final: 0.7509 (t0) REVERT: A 758 ARG cc_start: 0.6965 (ttm170) cc_final: 0.6581 (ttm110) REVERT: A 785 LEU cc_start: 0.8381 (tp) cc_final: 0.7460 (tp) REVERT: A 787 SER cc_start: 0.8111 (m) cc_final: 0.7717 (p) REVERT: A 789 MET cc_start: 0.7044 (mmp) cc_final: 0.6642 (mmp) REVERT: A 804 LYS cc_start: 0.8543 (tttt) cc_final: 0.7968 (tttp) REVERT: A 825 LEU cc_start: 0.8362 (tp) cc_final: 0.8037 (tp) REVERT: A 827 LYS cc_start: 0.8586 (mtpt) cc_final: 0.8319 (mmmm) REVERT: A 834 ARG cc_start: 0.7905 (mmt180) cc_final: 0.7560 (mmt-90) REVERT: A 840 ARG cc_start: 0.7042 (mpp80) cc_final: 0.6789 (mpp80) REVERT: A 848 GLN cc_start: 0.7104 (pm20) cc_final: 0.6864 (pm20) REVERT: A 853 TYR cc_start: 0.7647 (m-80) cc_final: 0.7313 (m-80) REVERT: A 863 LYS cc_start: 0.8108 (tptp) cc_final: 0.7455 (tmtt) REVERT: A 867 CYS cc_start: 0.7629 (m) cc_final: 0.6621 (m) REVERT: A 901 CYS cc_start: 0.7907 (OUTLIER) cc_final: 0.7618 (t) REVERT: A 939 GLN cc_start: 0.7657 (mm-40) cc_final: 0.7417 (mt0) REVERT: A 973 VAL cc_start: 0.8484 (m) cc_final: 0.8056 (p) REVERT: A 1891 GLU cc_start: 0.7063 (tm-30) cc_final: 0.6803 (tm-30) REVERT: A 1893 ARG cc_start: 0.7407 (mtt180) cc_final: 0.7088 (mtt180) REVERT: A 1904 ILE cc_start: 0.7671 (mt) cc_final: 0.7386 (tt) REVERT: A 1936 ILE cc_start: 0.8334 (mm) cc_final: 0.7911 (mt) REVERT: A 1944 SER cc_start: 0.7896 (p) cc_final: 0.7561 (t) REVERT: A 1953 GLU cc_start: 0.7539 (mm-30) cc_final: 0.6923 (mm-30) REVERT: A 1957 ARG cc_start: 0.7791 (mtp180) cc_final: 0.7434 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7461 (tp40) cc_final: 0.7016 (tp40) REVERT: A 1967 ASP cc_start: 0.7233 (m-30) cc_final: 0.6956 (m-30) REVERT: A 1969 LEU cc_start: 0.8416 (mp) cc_final: 0.8048 (mt) REVERT: A 1991 HIS cc_start: 0.7996 (t-170) cc_final: 0.6981 (t70) REVERT: A 2008 GLU cc_start: 0.7211 (mt-10) cc_final: 0.6808 (mt-10) REVERT: A 2026 CYS cc_start: 0.7728 (m) cc_final: 0.7403 (t) REVERT: A 2030 THR cc_start: 0.6923 (t) cc_final: 0.5940 (p) REVERT: A 2052 LEU cc_start: 0.8123 (mp) cc_final: 0.7836 (mm) REVERT: A 2062 VAL cc_start: 0.7895 (t) cc_final: 0.7551 (m) REVERT: A 2063 LEU cc_start: 0.8347 (mt) cc_final: 0.8140 (mt) REVERT: A 2071 MET cc_start: 0.6189 (tpp) cc_final: 0.5629 (tpp) REVERT: A 2086 TYR cc_start: 0.7413 (p90) cc_final: 0.6317 (p90) REVERT: A 2092 SER cc_start: 0.8366 (m) cc_final: 0.7848 (p) REVERT: A 2113 CYS cc_start: 0.7502 (m) cc_final: 0.7135 (t) REVERT: A 2160 ASP cc_start: 0.7181 (p0) cc_final: 0.6812 (p0) REVERT: A 2165 ARG cc_start: 0.7743 (ttm-80) cc_final: 0.7283 (mtp85) REVERT: A 2168 SER cc_start: 0.8076 (m) cc_final: 0.6702 (p) REVERT: A 2169 GLU cc_start: 0.7106 (mt-10) cc_final: 0.6728 (mp0) REVERT: B 133 MET cc_start: 0.6082 (mmt) cc_final: 0.5836 (mmt) REVERT: B 177 LYS cc_start: 0.8096 (tttp) cc_final: 0.7800 (tttp) REVERT: C 40 PHE cc_start: 0.7757 (m-80) cc_final: 0.7303 (m-80) REVERT: C 72 ARG cc_start: 0.8039 (tpp80) cc_final: 0.7487 (tpp80) REVERT: C 76 ASP cc_start: 0.8238 (m-30) cc_final: 0.7824 (m-30) REVERT: C 88 PHE cc_start: 0.7568 (m-80) cc_final: 0.6971 (m-80) REVERT: C 108 SER cc_start: 0.8164 (m) cc_final: 0.7356 (p) REVERT: C 111 GLU cc_start: 0.7350 (tm-30) cc_final: 0.7064 (tm-30) REVERT: C 124 ARG cc_start: 0.7414 (mtm180) cc_final: 0.7059 (ptt90) REVERT: C 273 GLU cc_start: 0.7844 (mp0) cc_final: 0.7587 (pm20) REVERT: C 291 GLU cc_start: 0.4974 (mt-10) cc_final: 0.4621 (mt-10) REVERT: C 302 ILE cc_start: 0.8032 (mt) cc_final: 0.7682 (mm) REVERT: C 303 GLN cc_start: 0.7307 (mt0) cc_final: 0.6953 (mt0) REVERT: C 336 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6835 (mm-30) REVERT: D 84 PHE cc_start: 0.8224 (t80) cc_final: 0.7816 (t80) REVERT: D 114 ARG cc_start: 0.7539 (mtp180) cc_final: 0.7257 (ptm160) REVERT: D 138 VAL cc_start: 0.8124 (t) cc_final: 0.7861 (t) REVERT: E 34 GLN cc_start: 0.7550 (tp40) cc_final: 0.7185 (tp40) REVERT: E 37 SER cc_start: 0.8423 (m) cc_final: 0.7917 (p) REVERT: E 61 MET cc_start: 0.7683 (mpp) cc_final: 0.7068 (mpp) REVERT: E 110 GLU cc_start: 0.7293 (tp30) cc_final: 0.6981 (tp30) REVERT: E 120 ILE cc_start: 0.8079 (mt) cc_final: 0.7863 (mt) REVERT: E 161 LEU cc_start: 0.7971 (mt) cc_final: 0.7675 (mt) REVERT: E 180 LEU cc_start: 0.8372 (mt) cc_final: 0.8110 (mm) REVERT: E 182 LYS cc_start: 0.8099 (mtmt) cc_final: 0.7797 (mtpp) REVERT: E 201 LYS cc_start: 0.7883 (tptm) cc_final: 0.7532 (tptm) REVERT: E 212 GLU cc_start: 0.6869 (mt-10) cc_final: 0.6441 (mp0) REVERT: E 225 LYS cc_start: 0.8164 (mmtt) cc_final: 0.7843 (mmtt) REVERT: E 229 HIS cc_start: 0.7879 (t70) cc_final: 0.7669 (t-90) REVERT: E 235 ILE cc_start: 0.8521 (mm) cc_final: 0.8215 (mt) REVERT: E 242 ASP cc_start: 0.7102 (m-30) cc_final: 0.6792 (m-30) REVERT: E 281 LYS cc_start: 0.7856 (mttt) cc_final: 0.7562 (mmtp) REVERT: E 285 LYS cc_start: 0.7536 (ttmm) cc_final: 0.7296 (ttmm) REVERT: E 294 LEU cc_start: 0.8258 (OUTLIER) cc_final: 0.8018 (tp) REVERT: E 370 GLU cc_start: 0.7571 (mt-10) cc_final: 0.7339 (mt-10) REVERT: E 372 LYS cc_start: 0.8397 (mtpt) cc_final: 0.8164 (ttmm) REVERT: E 388 GLU cc_start: 0.7677 (tp30) cc_final: 0.7301 (tm-30) REVERT: E 392 ASN cc_start: 0.8044 (m-40) cc_final: 0.7279 (m-40) REVERT: E 396 GLU cc_start: 0.7320 (tt0) cc_final: 0.6763 (tm-30) REVERT: E 400 LYS cc_start: 0.7929 (OUTLIER) cc_final: 0.7465 (ptpp) REVERT: E 414 ASN cc_start: 0.7719 (t0) cc_final: 0.7275 (t0) REVERT: E 428 GLU cc_start: 0.7666 (pt0) cc_final: 0.7164 (mt-10) REVERT: E 429 HIS cc_start: 0.8669 (m90) cc_final: 0.8410 (m90) REVERT: E 431 GLU cc_start: 0.7028 (mt-10) cc_final: 0.6365 (mm-30) REVERT: E 432 GLU cc_start: 0.7204 (tt0) cc_final: 0.6646 (tp30) REVERT: E 441 LYS cc_start: 0.8401 (OUTLIER) cc_final: 0.7987 (mtmm) REVERT: F 21 ARG cc_start: 0.7954 (mtm110) cc_final: 0.7415 (mtt90) REVERT: F 22 ILE cc_start: 0.7891 (mt) cc_final: 0.7472 (mm) REVERT: F 38 GLU cc_start: 0.7568 (mm-30) cc_final: 0.7211 (mm-30) REVERT: F 61 GLU cc_start: 0.7776 (mm-30) cc_final: 0.7309 (mm-30) REVERT: F 101 THR cc_start: 0.7940 (m) cc_final: 0.7590 (t) REVERT: F 106 SER cc_start: 0.8221 (m) cc_final: 0.7606 (p) REVERT: F 107 GLU cc_start: 0.7108 (mt-10) cc_final: 0.6707 (mt-10) REVERT: F 130 ARG cc_start: 0.7716 (ttm110) cc_final: 0.7432 (ttm-80) REVERT: F 136 GLU cc_start: 0.7359 (mt-10) cc_final: 0.6954 (mt-10) REVERT: F 139 GLU cc_start: 0.7151 (tt0) cc_final: 0.6866 (tt0) REVERT: F 141 GLU cc_start: 0.6843 (tt0) cc_final: 0.6528 (tt0) REVERT: F 142 VAL cc_start: 0.8371 (t) cc_final: 0.8092 (m) REVERT: F 168 MET cc_start: 0.6701 (mtp) cc_final: 0.6311 (ttp) REVERT: F 178 MET cc_start: 0.7976 (tpp) cc_final: 0.7766 (tpp) REVERT: F 180 GLU cc_start: 0.7517 (tm-30) cc_final: 0.7174 (tm-30) REVERT: F 186 LYS cc_start: 0.8048 (mtpp) cc_final: 0.7564 (mtpp) REVERT: F 204 LYS cc_start: 0.8112 (mtmt) cc_final: 0.7772 (mtmt) REVERT: F 234 LYS cc_start: 0.7809 (mttt) cc_final: 0.7320 (mttm) REVERT: F 269 LYS cc_start: 0.7638 (mmtp) cc_final: 0.7209 (mmtp) REVERT: F 284 ARG cc_start: 0.7537 (ttp80) cc_final: 0.7213 (ttp80) REVERT: F 288 LYS cc_start: 0.7693 (ttpt) cc_final: 0.7451 (ttpp) REVERT: F 308 SER cc_start: 0.8037 (m) cc_final: 0.7538 (t) REVERT: F 317 GLU cc_start: 0.7369 (mt-10) cc_final: 0.7008 (mt-10) REVERT: F 333 THR cc_start: 0.7402 (m) cc_final: 0.6895 (p) REVERT: F 366 ASP cc_start: 0.6935 (m-30) cc_final: 0.6533 (m-30) REVERT: F 369 GLN cc_start: 0.7737 (tp40) cc_final: 0.7520 (tp40) REVERT: F 377 GLU cc_start: 0.7267 (tp30) cc_final: 0.6816 (tp30) REVERT: F 379 ASP cc_start: 0.7143 (t0) cc_final: 0.6890 (t0) REVERT: F 389 VAL cc_start: 0.8245 (t) cc_final: 0.7973 (p) REVERT: F 391 THR cc_start: 0.7931 (m) cc_final: 0.7516 (p) REVERT: F 403 ILE cc_start: 0.8265 (mt) cc_final: 0.7989 (mm) REVERT: F 417 LYS cc_start: 0.8435 (mttm) cc_final: 0.8157 (mmmm) REVERT: F 436 GLU cc_start: 0.6538 (tm-30) cc_final: 0.6215 (tm-30) REVERT: F 447 GLN cc_start: 0.7025 (tp-100) cc_final: 0.6374 (tp-100) REVERT: G 19 SER cc_start: 0.8459 (m) cc_final: 0.8249 (m) REVERT: G 22 LYS cc_start: 0.7976 (mmtm) cc_final: 0.7713 (mmtm) REVERT: G 44 ASN cc_start: 0.8079 (t0) cc_final: 0.7832 (t0) REVERT: G 61 MET cc_start: 0.8255 (mmm) cc_final: 0.8027 (mmm) REVERT: G 89 SER cc_start: 0.7784 (m) cc_final: 0.7371 (p) REVERT: G 100 GLU cc_start: 0.7272 (mt-10) cc_final: 0.7028 (mt-10) REVERT: G 105 GLU cc_start: 0.7370 (mt-10) cc_final: 0.7167 (mt-10) REVERT: G 110 GLU cc_start: 0.7426 (tp30) cc_final: 0.6665 (tp30) REVERT: G 114 GLU cc_start: 0.7339 (mt-10) cc_final: 0.7079 (mt-10) REVERT: G 122 LEU cc_start: 0.8059 (tp) cc_final: 0.7850 (tt) REVERT: G 126 GLU cc_start: 0.6443 (mt-10) cc_final: 0.6023 (mt-10) REVERT: G 137 GLU cc_start: 0.6674 (tt0) cc_final: 0.6385 (tt0) REVERT: G 165 LYS cc_start: 0.7532 (pttp) cc_final: 0.7179 (pttp) REVERT: G 168 LYS cc_start: 0.8090 (tttm) cc_final: 0.7614 (tttm) REVERT: G 171 LYS cc_start: 0.8199 (mtpt) cc_final: 0.7633 (mtpt) REVERT: G 173 ASP cc_start: 0.8317 (t70) cc_final: 0.8106 (t70) REVERT: G 189 ASP cc_start: 0.7910 (m-30) cc_final: 0.7543 (m-30) REVERT: G 201 LYS cc_start: 0.7140 (mmtm) cc_final: 0.6871 (mmtm) REVERT: G 203 GLN cc_start: 0.7739 (pt0) cc_final: 0.7167 (tt0) REVERT: G 212 GLU cc_start: 0.7172 (mm-30) cc_final: 0.6784 (mm-30) REVERT: G 219 GLU cc_start: 0.6340 (tp30) cc_final: 0.5960 (tp30) REVERT: G 230 LYS cc_start: 0.8353 (mttt) cc_final: 0.8034 (mttt) REVERT: G 232 LYS cc_start: 0.8085 (mttt) cc_final: 0.7797 (mttp) REVERT: G 235 ILE cc_start: 0.8343 (mp) cc_final: 0.7963 (mm) REVERT: G 244 ASP cc_start: 0.7341 (m-30) cc_final: 0.6908 (m-30) REVERT: G 259 MET cc_start: 0.6959 (mmt) cc_final: 0.6704 (mmt) REVERT: G 268 LYS cc_start: 0.7587 (mtmt) cc_final: 0.7219 (mtmt) REVERT: G 278 GLU cc_start: 0.7193 (mt-10) cc_final: 0.6776 (mt-10) REVERT: G 311 CYS cc_start: 0.8296 (m) cc_final: 0.7793 (m) REVERT: G 376 LYS cc_start: 0.8153 (tptp) cc_final: 0.7621 (tptp) REVERT: G 380 GLN cc_start: 0.7996 (mt0) cc_final: 0.7684 (mt0) REVERT: G 381 THR cc_start: 0.7889 (m) cc_final: 0.7628 (p) REVERT: G 388 GLU cc_start: 0.7695 (tp30) cc_final: 0.6786 (tp30) REVERT: G 393 HIS cc_start: 0.7921 (t70) cc_final: 0.7585 (t-170) REVERT: G 396 GLU cc_start: 0.7175 (mt-10) cc_final: 0.6809 (mt-10) REVERT: G 418 LYS cc_start: 0.8305 (OUTLIER) cc_final: 0.7979 (ttpt) REVERT: G 426 GLU cc_start: 0.7566 (mm-30) cc_final: 0.7298 (mm-30) REVERT: G 427 LYS cc_start: 0.8693 (tttp) cc_final: 0.8353 (tttp) REVERT: G 429 HIS cc_start: 0.8176 (m170) cc_final: 0.7953 (m170) REVERT: H 38 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7613 (mm-30) REVERT: H 90 MET cc_start: 0.7538 (mtm) cc_final: 0.7338 (mtm) REVERT: H 100 PHE cc_start: 0.7415 (t80) cc_final: 0.7187 (t80) REVERT: H 141 GLU cc_start: 0.7607 (tt0) cc_final: 0.7101 (tt0) REVERT: H 161 LEU cc_start: 0.8490 (tt) cc_final: 0.8226 (tp) REVERT: H 168 MET cc_start: 0.7384 (mtp) cc_final: 0.7074 (mtp) REVERT: H 177 LYS cc_start: 0.7928 (ptpt) cc_final: 0.7547 (ptpp) REVERT: H 191 ASP cc_start: 0.7599 (m-30) cc_final: 0.7223 (m-30) REVERT: H 207 ARG cc_start: 0.8046 (ptp-170) cc_final: 0.7457 (ttm110) REVERT: H 211 ARG cc_start: 0.7831 (ttt180) cc_final: 0.7513 (ttm170) REVERT: H 218 MET cc_start: 0.7706 (mtp) cc_final: 0.6887 (mtp) REVERT: H 223 LYS cc_start: 0.7992 (pttm) cc_final: 0.7676 (pttm) REVERT: H 224 PHE cc_start: 0.8379 (m-80) cc_final: 0.7646 (m-80) REVERT: H 241 THR cc_start: 0.8459 (m) cc_final: 0.7839 (t) REVERT: H 246 GLU cc_start: 0.7236 (mt-10) cc_final: 0.7002 (mt-10) REVERT: H 248 ASP cc_start: 0.6772 (m-30) cc_final: 0.6421 (m-30) REVERT: H 267 GLU cc_start: 0.6981 (mt-10) cc_final: 0.5811 (mt-10) REVERT: H 269 LYS cc_start: 0.7694 (mtmt) cc_final: 0.6710 (mtmt) REVERT: H 271 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.6831 (pm20) REVERT: H 317 GLU cc_start: 0.7076 (mt-10) cc_final: 0.6847 (mt-10) REVERT: H 329 ASN cc_start: 0.8202 (p0) cc_final: 0.7791 (p0) REVERT: H 389 VAL cc_start: 0.8491 (t) cc_final: 0.8262 (p) REVERT: H 436 GLU cc_start: 0.6411 (tm-30) cc_final: 0.6041 (tm-30) REVERT: H 440 THR cc_start: 0.8625 (m) cc_final: 0.8162 (p) REVERT: H 441 GLN cc_start: 0.7647 (mt0) cc_final: 0.7239 (mt0) REVERT: H 444 LYS cc_start: 0.8108 (mttp) cc_final: 0.7763 (mttp) REVERT: I 34 GLN cc_start: 0.8563 (tp40) cc_final: 0.7920 (tm-30) REVERT: I 37 SER cc_start: 0.8578 (m) cc_final: 0.7687 (p) REVERT: I 44 ASN cc_start: 0.8374 (t0) cc_final: 0.8011 (t0) REVERT: I 54 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6872 (mm-30) REVERT: I 89 SER cc_start: 0.8472 (m) cc_final: 0.8218 (p) REVERT: I 100 GLU cc_start: 0.7627 (mt-10) cc_final: 0.7224 (mt-10) REVERT: I 118 ARG cc_start: 0.7154 (ttm-80) cc_final: 0.6712 (mtm110) REVERT: I 120 ILE cc_start: 0.8138 (mm) cc_final: 0.7761 (tp) REVERT: I 155 SER cc_start: 0.8403 (p) cc_final: 0.8075 (t) REVERT: I 158 ILE cc_start: 0.8625 (mm) cc_final: 0.8366 (mp) REVERT: I 162 LYS cc_start: 0.8173 (ttmt) cc_final: 0.7828 (ttmm) REVERT: I 173 ASP cc_start: 0.7639 (t0) cc_final: 0.7249 (m-30) REVERT: I 178 GLU cc_start: 0.7389 (mt-10) cc_final: 0.6970 (tp30) REVERT: I 186 GLU cc_start: 0.7090 (mm-30) cc_final: 0.6719 (mm-30) REVERT: I 194 GLU cc_start: 0.7479 (mt-10) cc_final: 0.7164 (mt-10) REVERT: I 201 LYS cc_start: 0.7475 (ttmt) cc_final: 0.7130 (ttmm) REVERT: I 209 TYR cc_start: 0.7750 (m-80) cc_final: 0.7390 (m-80) REVERT: I 219 GLU cc_start: 0.7425 (tp30) cc_final: 0.7209 (tp30) REVERT: I 225 LYS cc_start: 0.7544 (mtpt) cc_final: 0.7064 (ttmm) REVERT: I 227 ASP cc_start: 0.6940 (t0) cc_final: 0.6518 (t70) REVERT: I 249 ARG cc_start: 0.6974 (ttm110) cc_final: 0.6555 (ttm-80) REVERT: I 251 GLN cc_start: 0.7230 (mm-40) cc_final: 0.6996 (mm-40) REVERT: I 279 ILE cc_start: 0.8367 (OUTLIER) cc_final: 0.8066 (mp) REVERT: I 332 ASN cc_start: 0.8331 (p0) cc_final: 0.7927 (p0) REVERT: I 362 ARG cc_start: 0.7348 (ttp80) cc_final: 0.6925 (ttp80) REVERT: I 372 LYS cc_start: 0.8107 (mtpt) cc_final: 0.7846 (mttm) REVERT: I 388 GLU cc_start: 0.6943 (tp30) cc_final: 0.6385 (tp30) REVERT: I 389 GLU cc_start: 0.7683 (pt0) cc_final: 0.7375 (tm-30) REVERT: I 392 ASN cc_start: 0.8037 (m-40) cc_final: 0.7460 (m110) REVERT: I 396 GLU cc_start: 0.7433 (mt-10) cc_final: 0.6986 (mt-10) REVERT: I 422 LYS cc_start: 0.8039 (mmtm) cc_final: 0.7745 (mmtm) REVERT: I 423 ASP cc_start: 0.7342 (t0) cc_final: 0.6987 (t0) REVERT: I 426 GLU cc_start: 0.7151 (tp30) cc_final: 0.6486 (tp30) REVERT: J 38 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7292 (mm-30) REVERT: J 67 LYS cc_start: 0.8112 (ttmm) cc_final: 0.7808 (ttmm) REVERT: J 94 LEU cc_start: 0.7923 (mt) cc_final: 0.7561 (mt) REVERT: J 115 LYS cc_start: 0.8076 (mtmt) cc_final: 0.7702 (mtmm) REVERT: J 132 LYS cc_start: 0.7683 (mttp) cc_final: 0.7354 (mtpp) REVERT: J 136 GLU cc_start: 0.7208 (mt-10) cc_final: 0.6804 (mt-10) REVERT: J 137 ILE cc_start: 0.8368 (mm) cc_final: 0.8157 (mm) REVERT: J 141 GLU cc_start: 0.6844 (tt0) cc_final: 0.6326 (tt0) REVERT: J 146 GLN cc_start: 0.7686 (tm130) cc_final: 0.7363 (tm-30) REVERT: J 162 THR cc_start: 0.8021 (m) cc_final: 0.7350 (p) REVERT: J 168 MET cc_start: 0.7208 (ptt) cc_final: 0.7003 (ptp) REVERT: J 194 THR cc_start: 0.6785 (t) cc_final: 0.6457 (p) REVERT: J 201 LYS cc_start: 0.8053 (tptm) cc_final: 0.7527 (tttt) REVERT: J 234 LYS cc_start: 0.7730 (mtpt) cc_final: 0.7475 (mtpp) REVERT: J 235 ARG cc_start: 0.7378 (ttm110) cc_final: 0.7031 (ttm110) REVERT: J 236 LYS cc_start: 0.8032 (mtpt) cc_final: 0.7692 (mtpt) REVERT: J 255 GLN cc_start: 0.8379 (mm110) cc_final: 0.7876 (mm-40) REVERT: J 269 LYS cc_start: 0.6991 (mmtp) cc_final: 0.6656 (mmtp) REVERT: J 279 LYS cc_start: 0.8207 (tptm) cc_final: 0.7893 (tptt) REVERT: J 305 ASP cc_start: 0.7946 (p0) cc_final: 0.7466 (p0) REVERT: J 310 SER cc_start: 0.7779 (m) cc_final: 0.7572 (m) REVERT: J 313 ASN cc_start: 0.7549 (m-40) cc_final: 0.7344 (m-40) REVERT: J 314 ARG cc_start: 0.6351 (mmt180) cc_final: 0.6097 (mmt180) REVERT: J 317 GLU cc_start: 0.6679 (mt-10) cc_final: 0.6314 (mt-10) REVERT: J 330 ARG cc_start: 0.7868 (mmt-90) cc_final: 0.7645 (mmt-90) REVERT: J 348 ILE cc_start: 0.8280 (tp) cc_final: 0.7215 (tp) REVERT: J 349 ASP cc_start: 0.7993 (p0) cc_final: 0.7654 (p0) REVERT: J 352 ASP cc_start: 0.7110 (m-30) cc_final: 0.6634 (m-30) REVERT: J 375 CYS cc_start: 0.7728 (m) cc_final: 0.7342 (m) REVERT: J 443 MET cc_start: 0.6796 (OUTLIER) cc_final: 0.6464 (ttp) REVERT: J 445 GLU cc_start: 0.7092 (tm-30) cc_final: 0.6565 (tm-30) REVERT: Q 27 PHE cc_start: 0.8269 (m-80) cc_final: 0.7944 (m-80) REVERT: Q 34 ARG cc_start: 0.7400 (ttm110) cc_final: 0.6806 (tmm160) REVERT: Q 37 LYS cc_start: 0.7640 (OUTLIER) cc_final: 0.7329 (mttm) REVERT: Q 61 LEU cc_start: 0.8777 (mt) cc_final: 0.8524 (mm) REVERT: Q 62 THR cc_start: 0.8943 (m) cc_final: 0.8464 (t) REVERT: Q 66 LEU cc_start: 0.8728 (mt) cc_final: 0.8488 (mt) REVERT: Q 85 HIS cc_start: 0.8067 (m170) cc_final: 0.7806 (m-70) REVERT: R 38 SER cc_start: 0.8614 (m) cc_final: 0.8351 (t) REVERT: R 62 MET cc_start: 0.7549 (mmm) cc_final: 0.7017 (mmm) REVERT: R 65 PHE cc_start: 0.8714 (t80) cc_final: 0.8341 (t80) REVERT: R 101 LEU cc_start: 0.8165 (mt) cc_final: 0.7766 (mt) REVERT: R 113 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7515 (mm-30) REVERT: S 95 LYS cc_start: 0.8448 (ttmt) cc_final: 0.8142 (ttmt) REVERT: T 37 TYR cc_start: 0.8874 (m-80) cc_final: 0.8550 (m-80) REVERT: T 48 VAL cc_start: 0.8634 (t) cc_final: 0.8367 (p) REVERT: T 57 LYS cc_start: 0.8279 (mmmt) cc_final: 0.7880 (mmmt) REVERT: T 66 VAL cc_start: 0.8778 (t) cc_final: 0.8545 (p) REVERT: T 76 GLU cc_start: 0.6761 (tp30) cc_final: 0.5871 (tp30) REVERT: T 79 ARG cc_start: 0.7767 (mtm110) cc_final: 0.7305 (mtm110) REVERT: T 80 LEU cc_start: 0.8523 (mp) cc_final: 0.7957 (mp) REVERT: T 86 ARG cc_start: 0.6633 (mmt90) cc_final: 0.6230 (mmt90) REVERT: T 93 GLU cc_start: 0.7366 (OUTLIER) cc_final: 0.6976 (mt-10) REVERT: T 95 GLN cc_start: 0.8118 (tt0) cc_final: 0.7861 (tt0) REVERT: T 105 GLU cc_start: 0.7828 (mm-30) cc_final: 0.7008 (mm-30) REVERT: T 108 LYS cc_start: 0.8397 (ttmm) cc_final: 0.8084 (ttmm) REVERT: T 111 VAL cc_start: 0.8732 (t) cc_final: 0.8433 (t) REVERT: T 112 SER cc_start: 0.8545 (t) cc_final: 0.8161 (p) REVERT: T 115 THR cc_start: 0.8443 (t) cc_final: 0.8152 (p) REVERT: T 122 THR cc_start: 0.8471 (m) cc_final: 0.8190 (p) REVERT: U 78 PHE cc_start: 0.7810 (m-10) cc_final: 0.7448 (m-80) REVERT: U 97 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7481 (mt-10) REVERT: U 130 ILE cc_start: 0.8364 (mt) cc_final: 0.8054 (mm) REVERT: U 131 ARG cc_start: 0.8407 (mtp180) cc_final: 0.8182 (mtp180) REVERT: V 66 ILE cc_start: 0.8450 (mt) cc_final: 0.8224 (mm) REVERT: V 67 ARG cc_start: 0.7706 (ttm-80) cc_final: 0.7263 (ttm-80) REVERT: W 53 ARG cc_start: 0.7952 (ptm160) cc_final: 0.7675 (ptm160) REVERT: W 54 TYR cc_start: 0.8208 (m-80) cc_final: 0.7446 (m-80) REVERT: W 122 LYS cc_start: 0.8228 (ptpt) cc_final: 0.7847 (ptpt) REVERT: W 125 GLN cc_start: 0.8051 (mt0) cc_final: 0.7715 (mt0) REVERT: W 128 ARG cc_start: 0.8028 (mmm-85) cc_final: 0.7751 (mmm-85) REVERT: X 59 LYS cc_start: 0.7985 (tptm) cc_final: 0.7682 (tttm) REVERT: X 78 ARG cc_start: 0.8538 (mtm110) cc_final: 0.8143 (mtm-85) REVERT: X 93 GLN cc_start: 0.7678 (mm-40) cc_final: 0.7395 (mm-40) outliers start: 104 outliers final: 80 residues processed: 1529 average time/residue: 0.2784 time to fit residues: 663.3438 Evaluate side-chains 1566 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 1476 time to evaluate : 1.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 704 GLU Chi-restraints excluded: chain A residue 852 LYS Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 941 ILE Chi-restraints excluded: chain A residue 2080 THR Chi-restraints excluded: chain A residue 2138 SER Chi-restraints excluded: chain A residue 2197 THR Chi-restraints excluded: chain C residue 48 ILE Chi-restraints excluded: chain C residue 109 MET Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 325 LEU Chi-restraints excluded: chain C residue 368 GLU Chi-restraints excluded: chain D residue 94 SER Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 169 GLN Chi-restraints excluded: chain E residue 207 ASP Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 373 GLN Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 422 LYS Chi-restraints excluded: chain E residue 441 LYS Chi-restraints excluded: chain E residue 445 LYS Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 295 VAL Chi-restraints excluded: chain F residue 364 GLU Chi-restraints excluded: chain F residue 431 SER Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 221 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 365 LEU Chi-restraints excluded: chain G residue 371 MET Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 415 LEU Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain G residue 428 GLU Chi-restraints excluded: chain G residue 433 ILE Chi-restraints excluded: chain H residue 98 THR Chi-restraints excluded: chain H residue 112 GLU Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 383 SER Chi-restraints excluded: chain H residue 398 SER Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain H residue 425 ASP Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 139 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 264 MET Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 287 ILE Chi-restraints excluded: chain I residue 323 ILE Chi-restraints excluded: chain I residue 358 VAL Chi-restraints excluded: chain I residue 386 ILE Chi-restraints excluded: chain I residue 399 THR Chi-restraints excluded: chain I residue 427 LYS Chi-restraints excluded: chain I residue 445 LYS Chi-restraints excluded: chain J residue 28 ILE Chi-restraints excluded: chain J residue 138 ILE Chi-restraints excluded: chain J residue 177 LYS Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 246 GLU Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 434 LEU Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain J residue 443 MET Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 56 SER Chi-restraints excluded: chain R residue 98 VAL Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 76 THR Chi-restraints excluded: chain S residue 116 LEU Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 124 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 88 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 125 optimal weight: 7.9990 chunk 437 optimal weight: 1.9990 chunk 372 optimal weight: 0.1980 chunk 18 optimal weight: 5.9990 chunk 74 optimal weight: 4.9990 chunk 193 optimal weight: 8.9990 chunk 229 optimal weight: 0.9990 chunk 8 optimal weight: 1.9990 chunk 124 optimal weight: 0.9990 chunk 21 optimal weight: 0.0070 chunk 206 optimal weight: 0.7980 overall best weight: 0.6002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 732 HIS ** A 936 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS G 280 ASN G 332 ASN G 414 ASN H 251 ASN I 18 HIS I 42 GLN I 348 HIS ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN J 251 ASN ** J 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 63 ASN W 55 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3434 r_free = 0.3434 target = 0.110871 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3152 r_free = 0.3152 target = 0.093782 restraints weight = 76317.450| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.096744 restraints weight = 35949.612| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3232 r_free = 0.3232 target = 0.098619 restraints weight = 20341.410| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 48)----------------| | r_work = 0.3252 r_free = 0.3252 target = 0.099864 restraints weight = 13299.575| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.100659 restraints weight = 9762.786| |-----------------------------------------------------------------------------| r_work (final): 0.3255 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7413 moved from start: 0.3466 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 42955 Z= 0.140 Angle : 0.635 11.716 58950 Z= 0.329 Chirality : 0.044 0.364 6717 Planarity : 0.004 0.071 6773 Dihedral : 20.436 178.675 7662 Min Nonbonded Distance : 1.910 Molprobity Statistics. All-atom Clashscore : 9.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 2.53 % Allowed : 20.39 % Favored : 77.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.47 (0.12), residues: 4640 helix: 1.73 (0.11), residues: 2300 sheet: 0.27 (0.19), residues: 679 loop : 0.36 (0.15), residues: 1661 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG A2159 TYR 0.029 0.002 TYR T 83 PHE 0.018 0.001 PHE H 209 TRP 0.023 0.001 TRP C 68 HIS 0.006 0.001 HIS H 27 Details of bonding type rmsd/Z covalent geometry : bond 0.00299 / 0.14 (42947) covalent geometry : angle 0.63523 / 0.33 (58941) hydrogen bonds : bond 0.03796 / 2.55 ( 2042) hydrogen bonds : angle 3.78270 / 2.72 ( 5640) metal coordination : bond 0.00884 / 0.31 ( 8) metal coordination : angle 1.44893 / 0.74 ( 9) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9280 Ramachandran restraints generated. 4640 Oldfield, 0 Emsley, 4640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1597 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 1495 time to evaluate : 1.470 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 618 LEU cc_start: 0.8519 (tp) cc_final: 0.8264 (tp) REVERT: A 634 GLU cc_start: 0.7788 (mm-30) cc_final: 0.7421 (mm-30) REVERT: A 636 LYS cc_start: 0.8414 (mttt) cc_final: 0.7878 (mtpp) REVERT: A 652 GLN cc_start: 0.7447 (mt0) cc_final: 0.7184 (mt0) REVERT: A 653 THR cc_start: 0.8568 (m) cc_final: 0.8263 (t) REVERT: A 660 LEU cc_start: 0.8462 (mp) cc_final: 0.7954 (mt) REVERT: A 667 TRP cc_start: 0.7309 (m100) cc_final: 0.7065 (m-10) REVERT: A 682 TRP cc_start: 0.8464 (t-100) cc_final: 0.7899 (t-100) REVERT: A 683 GLU cc_start: 0.8408 (tt0) cc_final: 0.7944 (tm-30) REVERT: A 684 MET cc_start: 0.8178 (mmm) cc_final: 0.7479 (mmm) REVERT: A 747 GLU cc_start: 0.7276 (mm-30) cc_final: 0.6636 (mm-30) REVERT: A 753 ASN cc_start: 0.8146 (t0) cc_final: 0.7354 (t0) REVERT: A 758 ARG cc_start: 0.6937 (ttm170) cc_final: 0.6608 (ttm110) REVERT: A 785 LEU cc_start: 0.8378 (tp) cc_final: 0.7424 (tp) REVERT: A 787 SER cc_start: 0.8110 (m) cc_final: 0.7720 (p) REVERT: A 789 MET cc_start: 0.7070 (mmp) cc_final: 0.6667 (mmp) REVERT: A 804 LYS cc_start: 0.8554 (tttt) cc_final: 0.7975 (tttm) REVERT: A 825 LEU cc_start: 0.8388 (tp) cc_final: 0.8054 (tp) REVERT: A 827 LYS cc_start: 0.8591 (mtpt) cc_final: 0.8327 (mmmm) REVERT: A 834 ARG cc_start: 0.7917 (mmt180) cc_final: 0.7574 (mmt-90) REVERT: A 840 ARG cc_start: 0.7023 (mpp80) cc_final: 0.6759 (mpp80) REVERT: A 848 GLN cc_start: 0.7237 (pm20) cc_final: 0.7017 (pm20) REVERT: A 853 TYR cc_start: 0.7437 (m-80) cc_final: 0.6706 (m-80) REVERT: A 863 LYS cc_start: 0.8105 (tptp) cc_final: 0.7214 (tptp) REVERT: A 867 CYS cc_start: 0.7693 (m) cc_final: 0.6441 (m) REVERT: A 901 CYS cc_start: 0.7943 (OUTLIER) cc_final: 0.7686 (t) REVERT: A 939 GLN cc_start: 0.7666 (mm-40) cc_final: 0.7457 (mt0) REVERT: A 973 VAL cc_start: 0.8483 (m) cc_final: 0.8061 (p) REVERT: A 1891 GLU cc_start: 0.7054 (tm-30) cc_final: 0.6797 (tm-30) REVERT: A 1893 ARG cc_start: 0.7415 (mtt180) cc_final: 0.7101 (mtt180) REVERT: A 1904 ILE cc_start: 0.7672 (mt) cc_final: 0.7411 (tt) REVERT: A 1936 ILE cc_start: 0.8326 (mm) cc_final: 0.7926 (mt) REVERT: A 1944 SER cc_start: 0.7910 (p) cc_final: 0.7587 (t) REVERT: A 1953 GLU cc_start: 0.7527 (mm-30) cc_final: 0.6916 (mm-30) REVERT: A 1957 ARG cc_start: 0.7786 (mtp180) cc_final: 0.7431 (mtm-85) REVERT: A 1963 GLN cc_start: 0.7459 (tp40) cc_final: 0.7010 (tp40) REVERT: A 1967 ASP cc_start: 0.7247 (m-30) cc_final: 0.6975 (m-30) REVERT: A 2008 GLU cc_start: 0.7202 (mt-10) cc_final: 0.6799 (mt-10) REVERT: A 2026 CYS cc_start: 0.7607 (m) cc_final: 0.7216 (p) REVERT: A 2030 THR cc_start: 0.6834 (t) cc_final: 0.5704 (p) REVERT: A 2052 LEU cc_start: 0.8169 (mp) cc_final: 0.7788 (mm) REVERT: A 2054 GLN cc_start: 0.7043 (mm-40) cc_final: 0.6685 (mm-40) REVERT: A 2062 VAL cc_start: 0.7870 (t) cc_final: 0.7527 (m) REVERT: A 2071 MET cc_start: 0.6171 (tpp) cc_final: 0.5681 (tpp) REVERT: A 2092 SER cc_start: 0.8357 (m) cc_final: 0.7846 (p) REVERT: A 2113 CYS cc_start: 0.7529 (m) cc_final: 0.7139 (t) REVERT: A 2160 ASP cc_start: 0.7310 (p0) cc_final: 0.6811 (p0) REVERT: A 2165 ARG cc_start: 0.7745 (ttm-80) cc_final: 0.7253 (mtp85) REVERT: A 2168 SER cc_start: 0.8093 (m) cc_final: 0.6712 (p) REVERT: A 2169 GLU cc_start: 0.7123 (mt-10) cc_final: 0.6803 (mp0) REVERT: A 2171 THR cc_start: 0.7123 (p) cc_final: 0.6911 (p) REVERT: B 133 MET cc_start: 0.6059 (mmt) cc_final: 0.5818 (mmt) REVERT: B 177 LYS cc_start: 0.8092 (tttp) cc_final: 0.7724 (tttp) REVERT: C 72 ARG cc_start: 0.8031 (tpp80) cc_final: 0.7503 (tpp80) REVERT: C 76 ASP cc_start: 0.8231 (m-30) cc_final: 0.7826 (m-30) REVERT: C 88 PHE cc_start: 0.7564 (m-80) cc_final: 0.6960 (m-80) REVERT: C 108 SER cc_start: 0.8132 (m) cc_final: 0.7440 (p) REVERT: C 124 ARG cc_start: 0.7426 (mtm180) cc_final: 0.7004 (ptt90) REVERT: C 215 ASP cc_start: 0.6668 (t0) cc_final: 0.6446 (t0) REVERT: C 273 GLU cc_start: 0.7845 (mp0) cc_final: 0.7602 (pm20) REVERT: C 274 ARG cc_start: 0.7821 (mmm-85) cc_final: 0.6674 (mtp85) REVERT: C 291 GLU cc_start: 0.4972 (mt-10) cc_final: 0.4609 (mt-10) REVERT: C 302 ILE cc_start: 0.8042 (mt) cc_final: 0.7710 (mm) REVERT: C 303 GLN cc_start: 0.7349 (mt0) cc_final: 0.7054 (mt0) REVERT: C 393 LYS cc_start: 0.7712 (mtpt) cc_final: 0.7161 (tttt) REVERT: D 84 PHE cc_start: 0.8295 (t80) cc_final: 0.7894 (t80) REVERT: D 114 ARG cc_start: 0.7556 (mtp180) cc_final: 0.7263 (ptm160) REVERT: D 138 VAL cc_start: 0.8124 (t) cc_final: 0.7849 (t) REVERT: E 37 SER cc_start: 0.8424 (m) cc_final: 0.7904 (p) REVERT: E 61 MET cc_start: 0.7635 (mpp) cc_final: 0.7150 (mpp) REVERT: E 110 GLU cc_start: 0.7282 (tp30) cc_final: 0.7020 (tp30) REVERT: E 120 ILE cc_start: 0.8087 (mt) cc_final: 0.7863 (mt) REVERT: E 161 LEU cc_start: 0.7977 (mt) cc_final: 0.7690 (mt) REVERT: E 180 LEU cc_start: 0.8339 (mt) cc_final: 0.8045 (mm) REVERT: E 182 LYS cc_start: 0.8108 (mtmt) cc_final: 0.7792 (mtpp) REVERT: E 201 LYS cc_start: 0.7862 (tptm) cc_final: 0.7336 (tptm) REVERT: E 212 GLU cc_start: 0.6798 (mt-10) cc_final: 0.6378 (mp0) REVERT: E 225 LYS cc_start: 0.8164 (mmtt) cc_final: 0.7781 (mmtm) REVERT: E 229 HIS cc_start: 0.7932 (t70) cc_final: 0.7614 (t-90) REVERT: E 235 ILE cc_start: 0.8523 (mm) cc_final: 0.8204 (mt) REVERT: E 242 ASP cc_start: 0.7093 (m-30) cc_final: 0.6797 (m-30) REVERT: E 281 LYS cc_start: 0.7868 (mttt) cc_final: 0.7635 (mmtp) REVERT: E 285 LYS cc_start: 0.7527 (ttmm) cc_final: 0.7295 (ttmm) REVERT: E 294 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7983 (tp) REVERT: E 388 GLU cc_start: 0.7672 (tp30) cc_final: 0.7301 (tm-30) REVERT: E 392 ASN cc_start: 0.8044 (m-40) cc_final: 0.7337 (m-40) REVERT: E 396 GLU cc_start: 0.7325 (tt0) cc_final: 0.6700 (tm-30) REVERT: E 400 LYS cc_start: 0.7913 (OUTLIER) cc_final: 0.7484 (ptpp) REVERT: E 416 LEU cc_start: 0.8200 (mt) cc_final: 0.7995 (mt) REVERT: E 428 GLU cc_start: 0.7652 (pt0) cc_final: 0.7167 (mt-10) REVERT: E 429 HIS cc_start: 0.8677 (m90) cc_final: 0.8397 (m90) REVERT: E 431 GLU cc_start: 0.7026 (mt-10) cc_final: 0.6327 (mm-30) REVERT: E 432 GLU cc_start: 0.7154 (tt0) cc_final: 0.6620 (tp30) REVERT: E 441 LYS cc_start: 0.8404 (OUTLIER) cc_final: 0.7984 (mtmm) REVERT: F 21 ARG cc_start: 0.7940 (mtm110) cc_final: 0.7414 (mtt90) REVERT: F 22 ILE cc_start: 0.7890 (mt) cc_final: 0.7500 (mm) REVERT: F 38 GLU cc_start: 0.7566 (mm-30) cc_final: 0.7210 (mm-30) REVERT: F 101 THR cc_start: 0.7901 (m) cc_final: 0.7571 (t) REVERT: F 106 SER cc_start: 0.8239 (m) cc_final: 0.7644 (p) REVERT: F 130 ARG cc_start: 0.7721 (ttm110) cc_final: 0.7405 (ttm-80) REVERT: F 136 GLU cc_start: 0.7348 (mt-10) cc_final: 0.6964 (mt-10) REVERT: F 142 VAL cc_start: 0.8372 (t) cc_final: 0.7957 (m) REVERT: F 168 MET cc_start: 0.6693 (mtp) cc_final: 0.6315 (ttp) REVERT: F 178 MET cc_start: 0.7992 (tpp) cc_final: 0.7790 (tpp) REVERT: F 180 GLU cc_start: 0.7475 (tm-30) cc_final: 0.7153 (tm-30) REVERT: F 186 LYS cc_start: 0.8034 (mtpp) cc_final: 0.7563 (mtpp) REVERT: F 204 LYS cc_start: 0.8124 (mtmt) cc_final: 0.7777 (mtmt) REVERT: F 234 LYS cc_start: 0.7830 (mttt) cc_final: 0.7384 (mttm) REVERT: F 269 LYS cc_start: 0.7679 (mmtp) cc_final: 0.7198 (mmtp) REVERT: F 284 ARG cc_start: 0.7532 (ttp80) cc_final: 0.7291 (ttp80) REVERT: F 288 LYS cc_start: 0.7698 (ttpt) cc_final: 0.7476 (ttpp) REVERT: F 290 GLU cc_start: 0.6891 (pm20) cc_final: 0.6588 (pt0) REVERT: F 307 GLU cc_start: 0.7098 (mt-10) cc_final: 0.6840 (mt-10) REVERT: F 308 SER cc_start: 0.7980 (m) cc_final: 0.7534 (t) REVERT: F 317 GLU cc_start: 0.7342 (mt-10) cc_final: 0.7051 (mt-10) REVERT: F 333 THR cc_start: 0.7388 (m) cc_final: 0.6868 (p) REVERT: F 366 ASP cc_start: 0.6924 (m-30) cc_final: 0.6494 (m-30) REVERT: F 369 GLN cc_start: 0.7737 (tp40) cc_final: 0.7535 (tp40) REVERT: F 378 GLU cc_start: 0.7457 (tt0) cc_final: 0.7205 (tt0) REVERT: F 379 ASP cc_start: 0.7136 (t0) cc_final: 0.6779 (t0) REVERT: F 389 VAL cc_start: 0.8243 (t) cc_final: 0.7979 (p) REVERT: F 391 THR cc_start: 0.7931 (m) cc_final: 0.7475 (p) REVERT: F 403 ILE cc_start: 0.8291 (mt) cc_final: 0.7961 (mm) REVERT: F 417 LYS cc_start: 0.8429 (mttm) cc_final: 0.8157 (mmmm) REVERT: F 443 MET cc_start: 0.7699 (ttp) cc_final: 0.7476 (ttm) REVERT: G 19 SER cc_start: 0.8450 (m) cc_final: 0.8245 (m) REVERT: G 22 LYS cc_start: 0.7974 (mmtm) cc_final: 0.7723 (mmtm) REVERT: G 44 ASN cc_start: 0.8087 (t0) cc_final: 0.7835 (t0) REVERT: G 89 SER cc_start: 0.7769 (m) cc_final: 0.7396 (p) REVERT: G 100 GLU cc_start: 0.7265 (mt-10) cc_final: 0.7053 (mt-10) REVERT: G 105 GLU cc_start: 0.7472 (mt-10) cc_final: 0.7236 (mt-10) REVERT: G 110 GLU cc_start: 0.7416 (tp30) cc_final: 0.6676 (tp30) REVERT: G 114 GLU cc_start: 0.7326 (mt-10) cc_final: 0.7087 (mt-10) REVERT: G 126 GLU cc_start: 0.6445 (mt-10) cc_final: 0.6024 (mt-10) REVERT: G 137 GLU cc_start: 0.6628 (tt0) cc_final: 0.6365 (tt0) REVERT: G 165 LYS cc_start: 0.7599 (pttp) cc_final: 0.7215 (pttp) REVERT: G 168 LYS cc_start: 0.8096 (tttm) cc_final: 0.7631 (tttm) REVERT: G 171 LYS cc_start: 0.8226 (mtpt) cc_final: 0.7634 (mtpt) REVERT: G 189 ASP cc_start: 0.7941 (m-30) cc_final: 0.7549 (m-30) REVERT: G 201 LYS cc_start: 0.7180 (mmtm) cc_final: 0.6901 (mmtm) REVERT: G 203 GLN cc_start: 0.7729 (pt0) cc_final: 0.7148 (tt0) REVERT: G 219 GLU cc_start: 0.6347 (tp30) cc_final: 0.5965 (tp30) REVERT: G 225 LYS cc_start: 0.7416 (mmpt) cc_final: 0.7161 (mmpt) REVERT: G 230 LYS cc_start: 0.8350 (mttt) cc_final: 0.8002 (mtmt) REVERT: G 232 LYS cc_start: 0.8113 (mttt) cc_final: 0.7814 (mttp) REVERT: G 235 ILE cc_start: 0.8357 (mp) cc_final: 0.7963 (mm) REVERT: G 244 ASP cc_start: 0.7321 (m-30) cc_final: 0.6860 (m-30) REVERT: G 259 MET cc_start: 0.6944 (mmt) cc_final: 0.6707 (mmt) REVERT: G 268 LYS cc_start: 0.7590 (mtmt) cc_final: 0.7204 (mtmt) REVERT: G 278 GLU cc_start: 0.7206 (mt-10) cc_final: 0.6783 (mt-10) REVERT: G 311 CYS cc_start: 0.8313 (m) cc_final: 0.7832 (m) REVERT: G 376 LYS cc_start: 0.8148 (tptp) cc_final: 0.7626 (tptp) REVERT: G 380 GLN cc_start: 0.7996 (mt0) cc_final: 0.7692 (mt0) REVERT: G 381 THR cc_start: 0.7892 (m) cc_final: 0.7629 (p) REVERT: G 388 GLU cc_start: 0.7690 (tp30) cc_final: 0.6795 (tp30) REVERT: G 393 HIS cc_start: 0.7921 (t70) cc_final: 0.7590 (t-170) REVERT: G 396 GLU cc_start: 0.7168 (mt-10) cc_final: 0.6789 (mt-10) REVERT: G 418 LYS cc_start: 0.8302 (OUTLIER) cc_final: 0.7977 (ttpt) REVERT: G 426 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7380 (mm-30) REVERT: G 427 LYS cc_start: 0.8692 (tttp) cc_final: 0.8376 (tttp) REVERT: H 38 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7652 (mm-30) REVERT: H 100 PHE cc_start: 0.7417 (t80) cc_final: 0.7171 (t80) REVERT: H 141 GLU cc_start: 0.7608 (tt0) cc_final: 0.7038 (tt0) REVERT: H 161 LEU cc_start: 0.8475 (tt) cc_final: 0.8221 (tp) REVERT: H 168 MET cc_start: 0.7354 (mtp) cc_final: 0.7080 (mtp) REVERT: H 177 LYS cc_start: 0.7913 (ptpt) cc_final: 0.7506 (ptpp) REVERT: H 191 ASP cc_start: 0.7627 (m-30) cc_final: 0.7191 (m-30) REVERT: H 207 ARG cc_start: 0.8040 (ptp-170) cc_final: 0.7489 (ttm110) REVERT: H 211 ARG cc_start: 0.7833 (ttt180) cc_final: 0.7566 (ttm170) REVERT: H 218 MET cc_start: 0.7705 (mtp) cc_final: 0.7363 (mtp) REVERT: H 223 LYS cc_start: 0.7994 (pttm) cc_final: 0.7676 (pttm) REVERT: H 224 PHE cc_start: 0.8389 (m-80) cc_final: 0.7653 (m-80) REVERT: H 241 THR cc_start: 0.8450 (m) cc_final: 0.7830 (t) REVERT: H 246 GLU cc_start: 0.7224 (mt-10) cc_final: 0.6983 (mt-10) REVERT: H 248 ASP cc_start: 0.6779 (m-30) cc_final: 0.6438 (m-30) REVERT: H 267 GLU cc_start: 0.6956 (mt-10) cc_final: 0.5772 (mt-10) REVERT: H 269 LYS cc_start: 0.7688 (mtmt) cc_final: 0.7114 (mmmm) REVERT: H 271 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7480 (pm20) REVERT: H 317 GLU cc_start: 0.7070 (mt-10) cc_final: 0.6838 (mt-10) REVERT: H 329 ASN cc_start: 0.8186 (p0) cc_final: 0.7804 (p0) REVERT: H 334 ARG cc_start: 0.7172 (ttp80) cc_final: 0.6664 (ttt-90) REVERT: H 389 VAL cc_start: 0.8498 (t) cc_final: 0.8268 (p) REVERT: H 436 GLU cc_start: 0.6428 (tm-30) cc_final: 0.6059 (tm-30) REVERT: H 440 THR cc_start: 0.8616 (m) cc_final: 0.8179 (p) REVERT: H 441 GLN cc_start: 0.7652 (mt0) cc_final: 0.7247 (mt0) REVERT: H 444 LYS cc_start: 0.8122 (mttp) cc_final: 0.7758 (mttp) REVERT: I 34 GLN cc_start: 0.8564 (tp40) cc_final: 0.7923 (tm-30) REVERT: I 37 SER cc_start: 0.8574 (m) cc_final: 0.7706 (p) REVERT: I 44 ASN cc_start: 0.8378 (t0) cc_final: 0.8026 (t0) REVERT: I 54 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6863 (mm-30) REVERT: I 89 SER cc_start: 0.8463 (m) cc_final: 0.8224 (p) REVERT: I 100 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7195 (mt-10) REVERT: I 118 ARG cc_start: 0.7426 (ttm-80) cc_final: 0.7120 (ttm-80) REVERT: I 120 ILE cc_start: 0.8134 (mm) cc_final: 0.7779 (tp) REVERT: I 155 SER cc_start: 0.8397 (p) cc_final: 0.8089 (t) REVERT: I 158 ILE cc_start: 0.8650 (mm) cc_final: 0.8365 (mp) REVERT: I 162 LYS cc_start: 0.8165 (ttmt) cc_final: 0.7823 (ttmm) REVERT: I 178 GLU cc_start: 0.7398 (mt-10) cc_final: 0.7015 (tp30) REVERT: I 186 GLU cc_start: 0.7088 (mm-30) cc_final: 0.6714 (mm-30) REVERT: I 194 GLU cc_start: 0.7478 (mt-10) cc_final: 0.7167 (mt-10) REVERT: I 201 LYS cc_start: 0.7478 (ttmt) cc_final: 0.7137 (ttmm) REVERT: I 209 TYR cc_start: 0.7750 (m-80) cc_final: 0.7388 (m-80) REVERT: I 225 LYS cc_start: 0.7548 (mtpt) cc_final: 0.7074 (ttmm) REVERT: I 227 ASP cc_start: 0.6941 (t0) cc_final: 0.6510 (t70) REVERT: I 249 ARG cc_start: 0.6964 (ttm110) cc_final: 0.6599 (ttm-80) REVERT: I 279 ILE cc_start: 0.8367 (OUTLIER) cc_final: 0.8091 (mp) REVERT: I 332 ASN cc_start: 0.8337 (p0) cc_final: 0.7928 (p0) REVERT: I 362 ARG cc_start: 0.7366 (ttp80) cc_final: 0.6911 (ttp80) REVERT: I 372 LYS cc_start: 0.8103 (mtpt) cc_final: 0.7671 (mtpp) REVERT: I 389 GLU cc_start: 0.7701 (pt0) cc_final: 0.7220 (tm-30) REVERT: I 392 ASN cc_start: 0.8067 (m-40) cc_final: 0.7478 (m110) REVERT: I 396 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7008 (mt-10) REVERT: I 422 LYS cc_start: 0.8041 (mmtm) cc_final: 0.7754 (mmtm) REVERT: I 423 ASP cc_start: 0.7334 (t0) cc_final: 0.6996 (t0) REVERT: J 38 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7310 (mm-30) REVERT: J 67 LYS cc_start: 0.8102 (ttmm) cc_final: 0.7837 (ttmm) REVERT: J 94 LEU cc_start: 0.7907 (mt) cc_final: 0.7551 (mt) REVERT: J 115 LYS cc_start: 0.8072 (mtmt) cc_final: 0.7664 (mtmm) REVERT: J 123 PHE cc_start: 0.7531 (m-80) cc_final: 0.7177 (m-10) REVERT: J 132 LYS cc_start: 0.7715 (mttp) cc_final: 0.7376 (mtpp) REVERT: J 136 GLU cc_start: 0.7203 (mt-10) cc_final: 0.6723 (mt-10) REVERT: J 141 GLU cc_start: 0.6820 (tt0) cc_final: 0.6296 (tt0) REVERT: J 146 GLN cc_start: 0.7499 (tm130) cc_final: 0.7174 (tm-30) REVERT: J 162 THR cc_start: 0.8050 (m) cc_final: 0.7382 (p) REVERT: J 194 THR cc_start: 0.6809 (t) cc_final: 0.6463 (p) REVERT: J 201 LYS cc_start: 0.8026 (tptm) cc_final: 0.7789 (tptm) REVERT: J 234 LYS cc_start: 0.7740 (mtpt) cc_final: 0.7491 (mtpp) REVERT: J 235 ARG cc_start: 0.7349 (ttm110) cc_final: 0.6971 (ttm110) REVERT: J 236 LYS cc_start: 0.8037 (mtpt) cc_final: 0.7707 (mtpt) REVERT: J 251 ASN cc_start: 0.7994 (m-40) cc_final: 0.7624 (m110) REVERT: J 255 GLN cc_start: 0.8378 (mm110) cc_final: 0.7866 (mm-40) REVERT: J 269 LYS cc_start: 0.6942 (mmtp) cc_final: 0.6398 (mmtp) REVERT: J 271 GLU cc_start: 0.7193 (mp0) cc_final: 0.6982 (mp0) REVERT: J 279 LYS cc_start: 0.8177 (tptm) cc_final: 0.7838 (tptt) REVERT: J 310 SER cc_start: 0.7773 (m) cc_final: 0.7554 (m) REVERT: J 314 ARG cc_start: 0.6341 (mmt180) cc_final: 0.6107 (mmt180) REVERT: J 317 GLU cc_start: 0.6670 (mt-10) cc_final: 0.6396 (mt-10) REVERT: J 330 ARG cc_start: 0.7854 (mmt-90) cc_final: 0.7648 (mmt-90) REVERT: J 348 ILE cc_start: 0.8286 (tp) cc_final: 0.7213 (tp) REVERT: J 349 ASP cc_start: 0.8000 (p0) cc_final: 0.7676 (p0) REVERT: J 352 ASP cc_start: 0.7119 (m-30) cc_final: 0.6620 (m-30) REVERT: J 375 CYS cc_start: 0.7743 (m) cc_final: 0.7341 (m) REVERT: J 443 MET cc_start: 0.6813 (OUTLIER) cc_final: 0.6488 (ttp) REVERT: J 445 GLU cc_start: 0.7085 (tm-30) cc_final: 0.6557 (tm-30) REVERT: Q 27 PHE cc_start: 0.8246 (m-80) cc_final: 0.7930 (m-80) REVERT: Q 34 ARG cc_start: 0.7419 (ttm110) cc_final: 0.6814 (tmm160) REVERT: Q 37 LYS cc_start: 0.7655 (OUTLIER) cc_final: 0.7345 (mttm) REVERT: Q 61 LEU cc_start: 0.8763 (mt) cc_final: 0.8517 (mm) REVERT: Q 62 THR cc_start: 0.8946 (m) cc_final: 0.8459 (t) REVERT: Q 66 LEU cc_start: 0.8718 (mt) cc_final: 0.8485 (mt) REVERT: Q 85 HIS cc_start: 0.8067 (m170) cc_final: 0.7800 (m-70) REVERT: R 38 SER cc_start: 0.8579 (m) cc_final: 0.8366 (t) REVERT: R 62 MET cc_start: 0.7546 (mmm) cc_final: 0.7013 (mmm) REVERT: R 65 PHE cc_start: 0.8723 (t80) cc_final: 0.8333 (t80) REVERT: R 101 LEU cc_start: 0.8162 (mt) cc_final: 0.7771 (mt) REVERT: R 113 GLU cc_start: 0.7824 (mm-30) cc_final: 0.7553 (mm-30) REVERT: S 95 LYS cc_start: 0.8444 (ttmt) cc_final: 0.8142 (ttmt) REVERT: T 48 VAL cc_start: 0.8633 (t) cc_final: 0.8353 (p) REVERT: T 57 LYS cc_start: 0.8290 (mmmt) cc_final: 0.7884 (mmmt) REVERT: T 66 VAL cc_start: 0.8775 (t) cc_final: 0.8563 (p) REVERT: T 76 GLU cc_start: 0.6779 (tp30) cc_final: 0.6191 (tp30) REVERT: T 80 LEU cc_start: 0.8468 (mp) cc_final: 0.7787 (mp) REVERT: T 86 ARG cc_start: 0.6632 (mmt90) cc_final: 0.6228 (mmt90) REVERT: T 93 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.6951 (mt-10) REVERT: T 95 GLN cc_start: 0.8151 (tt0) cc_final: 0.7878 (tt0) REVERT: T 105 GLU cc_start: 0.7823 (mm-30) cc_final: 0.6986 (mm-30) REVERT: T 108 LYS cc_start: 0.8396 (ttmm) cc_final: 0.8094 (ttmm) REVERT: T 111 VAL cc_start: 0.8736 (t) cc_final: 0.8425 (t) REVERT: T 112 SER cc_start: 0.8547 (t) cc_final: 0.8161 (p) REVERT: T 115 THR cc_start: 0.8438 (t) cc_final: 0.8167 (p) REVERT: T 122 THR cc_start: 0.8465 (m) cc_final: 0.8181 (p) REVERT: U 72 ARG cc_start: 0.8707 (tpp80) cc_final: 0.8333 (tpp80) REVERT: U 78 PHE cc_start: 0.7823 (m-10) cc_final: 0.7509 (m-10) REVERT: U 97 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7482 (mt-10) REVERT: U 130 ILE cc_start: 0.8358 (mt) cc_final: 0.8058 (mm) REVERT: V 66 ILE cc_start: 0.8472 (mt) cc_final: 0.8262 (mm) REVERT: V 67 ARG cc_start: 0.7694 (ttm-80) cc_final: 0.7268 (ttm-80) REVERT: W 40 ARG cc_start: 0.8177 (ttm-80) cc_final: 0.7965 (ttt180) REVERT: W 42 ARG cc_start: 0.8114 (mtm110) cc_final: 0.7860 (mtm110) REVERT: W 108 ASN cc_start: 0.8094 (t0) cc_final: 0.7861 (t0) REVERT: W 122 LYS cc_start: 0.8190 (ptpt) cc_final: 0.7818 (ptpt) REVERT: W 125 GLN cc_start: 0.8013 (mt0) cc_final: 0.7655 (mt0) REVERT: X 59 LYS cc_start: 0.7990 (tptm) cc_final: 0.7690 (tttm) REVERT: X 78 ARG cc_start: 0.8546 (mtm110) cc_final: 0.8163 (mtm-85) REVERT: X 93 GLN cc_start: 0.7689 (mm-40) cc_final: 0.7378 (mm-40) outliers start: 102 outliers final: 76 residues processed: 1529 average time/residue: 0.2736 time to fit residues: 651.3314 Evaluate side-chains 1558 residues out of total 4036 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 1472 time to evaluate : 1.068 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 704 GLU Chi-restraints excluded: chain A residue 852 LYS Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 1895 ARG Chi-restraints excluded: chain A residue 2080 THR Chi-restraints excluded: chain A residue 2138 SER Chi-restraints excluded: chain A residue 2197 THR Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 325 LEU Chi-restraints excluded: chain D residue 94 SER Chi-restraints excluded: chain E residue 66 VAL Chi-restraints excluded: chain E residue 207 ASP Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 422 LYS Chi-restraints excluded: chain E residue 441 LYS Chi-restraints excluded: chain E residue 445 LYS Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 295 VAL Chi-restraints excluded: chain F residue 431 SER Chi-restraints excluded: chain G residue 39 LEU Chi-restraints excluded: chain G residue 87 LEU Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 221 VAL Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 359 MET Chi-restraints excluded: chain G residue 365 LEU Chi-restraints excluded: chain G residue 371 MET Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 415 LEU Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain G residue 428 GLU Chi-restraints excluded: chain G residue 433 ILE Chi-restraints excluded: chain H residue 98 THR Chi-restraints excluded: chain H residue 112 GLU Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 210 THR Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 348 ILE Chi-restraints excluded: chain H residue 383 SER Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain H residue 425 ASP Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain I residue 66 VAL Chi-restraints excluded: chain I residue 139 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 264 MET Chi-restraints excluded: chain I residue 279 ILE Chi-restraints excluded: chain I residue 287 ILE Chi-restraints excluded: chain I residue 323 ILE Chi-restraints excluded: chain I residue 356 ASP Chi-restraints excluded: chain I residue 358 VAL Chi-restraints excluded: chain I residue 386 ILE Chi-restraints excluded: chain I residue 399 THR Chi-restraints excluded: chain I residue 427 LYS Chi-restraints excluded: chain I residue 445 LYS Chi-restraints excluded: chain J residue 28 ILE Chi-restraints excluded: chain J residue 138 ILE Chi-restraints excluded: chain J residue 177 LYS Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 246 GLU Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 379 ASP Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 434 LEU Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain J residue 443 MET Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 98 VAL Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 76 THR Chi-restraints excluded: chain S residue 116 LEU Chi-restraints excluded: chain T residue 93 GLU Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 124 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 62 LEU Chi-restraints excluded: chain X residue 88 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 416 optimal weight: 0.9990 chunk 464 optimal weight: 8.9990 chunk 78 optimal weight: 0.7980 chunk 381 optimal weight: 0.9990 chunk 131 optimal weight: 0.0470 chunk 402 optimal weight: 6.9990 chunk 435 optimal weight: 0.7980 chunk 455 optimal weight: 0.6980 chunk 76 optimal weight: 8.9990 chunk 111 optimal weight: 0.4980 chunk 132 optimal weight: 0.7980 overall best weight: 0.5678 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 652 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 732 HIS ** A 936 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2007 GLN C 12 ASN ** D 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS E 373 GLN E 408 GLN E 414 ASN G 115 ASN G 280 ASN G 332 ASN G 414 ASN H 251 ASN I 42 GLN I 236 GLN ** I 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 348 HIS ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 49 HIS ** R 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 63 ASN W 55 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.111002 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3154 r_free = 0.3154 target = 0.093934 restraints weight = 77057.621| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3202 r_free = 0.3202 target = 0.096853 restraints weight = 36183.348| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3233 r_free = 0.3233 target = 0.098745 restraints weight = 20522.413| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.3253 r_free = 0.3253 target = 0.099978 restraints weight = 13377.822| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3267 r_free = 0.3267 target = 0.100782 restraints weight = 9824.605| |-----------------------------------------------------------------------------| r_work (final): 0.3255 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7410 moved from start: 0.3568 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 42955 Z= 0.136 Angle : 0.636 11.458 58950 Z= 0.329 Chirality : 0.044 0.363 6717 Planarity : 0.005 0.086 6773 Dihedral : 20.412 178.940 7662 Min Nonbonded Distance : 1.920 Molprobity Statistics. All-atom Clashscore : 9.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 2.53 % Allowed : 20.71 % Favored : 76.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.45 (0.12), residues: 4640 helix: 1.69 (0.11), residues: 2302 sheet: 0.31 (0.19), residues: 679 loop : 0.37 (0.15), residues: 1659 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG A 866 TYR 0.031 0.002 TYR F 430 PHE 0.022 0.001 PHE C 248 TRP 0.027 0.001 TRP C 68 HIS 0.005 0.001 HIS H 27 Details of bonding type rmsd/Z covalent geometry : bond 0.00293 / 0.14 (42947) covalent geometry : angle 0.63604 / 0.33 (58941) hydrogen bonds : bond 0.03770 / 2.53 ( 2042) hydrogen bonds : angle 3.77655 / 2.72 ( 5640) metal coordination : bond 0.00927 / 0.33 ( 8) metal coordination : angle 1.46087 / 0.75 ( 9) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11473.25 seconds wall clock time: 197 minutes 9.64 seconds (11829.64 seconds total)