Starting phenix.real_space_refine on Tue Aug 26 19:58:09 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9caa_45384/08_2025/9caa_45384.cif Found real_map, /net/cci-nas-00/data/ceres_data/9caa_45384/08_2025/9caa_45384.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.04 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9caa_45384/08_2025/9caa_45384.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9caa_45384/08_2025/9caa_45384.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9caa_45384/08_2025/9caa_45384.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9caa_45384/08_2025/9caa_45384.map" } resolution = 4.04 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= 0.001 sd= 0.027 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 321 5.49 5 Mg 4 5.21 5 S 160 5.16 5 C 24793 2.51 5 N 7320 2.21 5 O 8383 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 40983 Number of models: 1 Model: "" Number of chains: 28 Chain: "A" Number of atoms: 3367 Number of conformers: 1 Conformer: "" Number of residues, atoms: 414, 3367 Classifications: {'peptide': 414} Link IDs: {'PTRANS': 35, 'TRANS': 378} Chain breaks: 3 Chain: "B" Number of atoms: 769 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 769 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 11, 'TRANS': 83} Chain breaks: 2 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: 850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 850 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "R" Number of atoms: 775 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 775 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "S" Number of atoms: 850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 850 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "T" Number of atoms: 776 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 776 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "U" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 811 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 4, 'TRANS': 93} Chain: "V" Number of atoms: 648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 648 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain: "W" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 811 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 4, 'TRANS': 93} Chain: "X" Number of atoms: 648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 648 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain: "Y" Number of atoms: 3121 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 3121 Classifications: {'DNA': 153} Link IDs: {'rna3p': 152} Chain: "Z" Number of atoms: 3152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 3152 Classifications: {'DNA': 153} Link IDs: {'rna3p': 152} 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 7996 SG CYS D 128 71.049 93.862 91.703 1.00102.24 S ATOM 8015 SG CYS D 131 68.162 91.747 90.454 1.00107.75 S ATOM 8155 SG CYS D 149 70.491 90.310 93.215 1.00125.98 S ATOM 7918 SG CYS D 117 62.718 100.402 95.469 1.00 96.50 S ATOM 7936 SG CYS D 120 60.624 102.537 97.743 1.00101.08 S ATOM 8053 SG CYS D 136 64.031 103.756 96.830 1.00 94.23 S ATOM 8084 SG CYS D 140 63.800 100.758 99.099 1.00 99.59 S Time building chain proxies: 10.50, per 1000 atoms: 0.26 Number of scatterers: 40983 At special positions: 0 Unit cell: (165.025, 212.175, 141.45, 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 160 16.00 P 321 15.00 Mg 4 11.99 O 8383 8.00 N 7320 7.00 C 24793 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: 3.79 Conformation dependent library (CDL) restraints added in 1.7 seconds Enol-peptide restraints added in 715.3 nanoseconds 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 128 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 131 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 149 " pdb=" ZN D 202 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 117 " 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 140 " Number of angles added : 9 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8184 Finding SS restraints... Secondary structure from input PDB file: 190 helices and 42 sheets defined 51.3% alpha, 11.0% beta 153 base pairs and 261 stacking pairs defined. Time for finding SS restraints: 5.71 Creating SS restraints... 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: 3.868A 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: 3.838A 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: 3.579A 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: 4.149A 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: 3.608A pdb=" N GLN A2099 " --> pdb=" O VAL A2095 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA A2100 " --> pdb=" O GLU A2096 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2180 removed outlier: 4.004A pdb=" N ASN A2175 " --> pdb=" O THR A2171 " (cutoff:3.500A) Processing helix chain 'B' and resid 132 through 136 removed outlier: 3.512A pdb=" N GLN B 135 " --> pdb=" O SER B 132 " (cutoff:3.500A) Processing helix chain 'B' and resid 270 through 278 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: 3.742A 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 removed outlier: 3.549A pdb=" N LEU C 225 " --> pdb=" O ASP C 221 " (cutoff:3.500A) Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 272 through 283 removed outlier: 3.669A pdb=" N VAL C 277 " --> pdb=" O GLU C 273 " (cutoff:3.500A) Proline residue: C 278 - end of helix removed outlier: 4.612A pdb=" N LEU C 281 " --> pdb=" O VAL C 277 " (cutoff:3.500A) removed outlier: 4.172A 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: 3.666A 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: 3.598A pdb=" N MET C 375 " --> pdb=" O ASP C 371 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 394 removed outlier: 4.250A pdb=" N GLU C 384 " --> pdb=" O GLU C 380 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N HIS C 387 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N SER C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N GLU C 391 " --> pdb=" O HIS C 387 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 35 removed outlier: 3.501A pdb=" N LEU D 35 " --> pdb=" O GLN D 31 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 92 Processing helix chain 'D' and resid 101 through 105 Processing helix chain 'D' and resid 137 through 148 Processing helix chain 'E' and resid 42 through 59 removed outlier: 3.693A 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: 3.620A pdb=" N VAL E 101 " --> pdb=" O GLY E 98 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N TYR E 102 " --> pdb=" O SER E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 119 removed outlier: 3.540A pdb=" N ALA E 119 " --> pdb=" O ASN E 115 " (cutoff:3.500A) 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: 3.543A 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: 3.761A 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: 3.540A 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: 4.070A pdb=" N ARG F 253 " --> pdb=" O VAL F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 255 through 263 removed outlier: 4.174A pdb=" N PHE F 261 " --> pdb=" O PHE F 257 " (cutoff:3.500A) Processing helix chain 'F' and resid 269 through 286 Processing helix chain 'F' and resid 301 through 304 Processing helix chain 'F' and resid 305 through 316 removed outlier: 3.670A 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: 3.552A pdb=" N ALA F 402 " --> pdb=" O SER F 398 " (cutoff:3.500A) removed outlier: 3.791A 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: 3.662A 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: 4.185A 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: 3.592A pdb=" N HIS G 316 " --> pdb=" O PHE G 312 " (cutoff:3.500A) removed outlier: 4.062A 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 409 removed outlier: 3.612A 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: 4.006A pdb=" N ASP H 214 " --> pdb=" O ARG H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 244 through 251 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 287 Processing helix chain 'H' and resid 301 through 304 Processing helix chain 'H' and resid 305 through 316 removed outlier: 3.768A 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: 3.741A 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: 3.826A 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: 4.030A 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: 3.629A pdb=" N LEU I 263 " --> pdb=" O MET I 259 " (cutoff:3.500A) removed outlier: 3.601A 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: 3.577A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) removed outlier: 3.705A 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: 3.584A 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: 3.699A 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 379 Processing helix chain 'J' and resid 383 through 397 Processing helix chain 'J' and resid 398 through 416 removed outlier: 4.115A pdb=" N THR J 407 " --> pdb=" O ILE J 403 " (cutoff:3.500A) removed outlier: 3.594A 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 16 through 22 Processing helix chain 'Q' and resid 26 through 36 Processing helix chain 'Q' and resid 45 through 73 removed outlier: 4.371A pdb=" N VAL Q 49 " --> pdb=" O ALA Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 79 through 90 Processing helix chain 'Q' and resid 90 through 97 Processing helix chain 'Q' and resid 112 through 116 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 104 through 125 Processing helix chain 'S' and resid 16 through 22 Processing helix chain 'S' and resid 26 through 36 Processing helix chain 'S' and resid 45 through 73 removed outlier: 4.335A 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 104 through 125 Processing helix chain 'U' and resid 44 through 57 Processing helix chain 'U' and resid 63 through 77 removed outlier: 3.933A pdb=" N ASP U 77 " --> pdb=" O GLU U 73 " (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 25 through 29 Processing helix chain 'V' and resid 30 through 42 Processing helix chain 'V' and resid 49 through 76 removed outlier: 3.715A 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 77 removed outlier: 3.915A pdb=" N ASP W 77 " --> pdb=" O GLU W 73 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 114 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: 3.774A pdb=" N GLU X 53 " --> pdb=" O LEU X 49 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 93 Processing sheet with id=AA1, first strand: chain 'A' and resid 852 through 859 removed outlier: 6.085A pdb=" N LEU A2063 " --> pdb=" O VAL A2134 " (cutoff:3.500A) removed outlier: 7.316A pdb=" N VAL A2062 " --> pdb=" O PHE A2114 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N LEU A2116 " --> pdb=" O VAL A2062 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N ILE A2064 " --> pdb=" O LEU A2116 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N LEU A2087 " --> pdb=" O ILE A2115 " (cutoff:3.500A) removed outlier: 8.635A pdb=" N SER A2117 " --> pdb=" O LEU A2087 " (cutoff:3.500A) removed outlier: 8.251A pdb=" N LEU A2089 " --> pdb=" O SER A2117 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 916 through 917 removed outlier: 5.988A pdb=" N PHE A 916 " --> pdb=" O GLU A1984 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 922 through 924 removed outlier: 6.265A pdb=" N PHE A 923 " --> pdb=" O HIS A1991 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, 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: 4.362A 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: 3.787A 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: 5.355A pdb=" N VAL G 221 " --> pdb=" O GLN G 203 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ARG G 205 " --> pdb=" O VAL G 221 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 301 through 303 removed outlier: 3.816A pdb=" N ILE B 308 " --> pdb=" O ASP B 303 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 23 through 26 removed outlier: 4.446A pdb=" N ASN C 8 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ALA C 121 " --> pdb=" O THR C 91 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 40 through 41 Processing sheet with id=AA8, first strand: chain 'C' and resid 60 through 61 Processing sheet with id=AA9, first strand: chain 'C' and resid 171 through 173 removed outlier: 8.457A pdb=" N VAL C 318 " --> pdb=" O CYS C 144 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N ILE C 146 " --> pdb=" O VAL C 318 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N THR C 320 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N VAL C 148 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N ILE C 317 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 248 through 249 Processing sheet with id=AB2, first strand: chain 'D' and resid 126 through 127 Processing sheet with id=AB3, first strand: chain 'E' and resid 93 through 96 removed outlier: 6.619A pdb=" N LEU E 299 " --> pdb=" O ILE E 328 " (cutoff:3.500A) removed outlier: 8.213A pdb=" N ALA E 330 " --> pdb=" O LEU E 299 " (cutoff:3.500A) removed outlier: 7.204A pdb=" N VAL E 301 " --> pdb=" O ALA E 330 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N VAL E 66 " --> pdb=" O PHE E 329 " (cutoff:3.500A) removed outlier: 7.824A pdb=" N SER E 331 " --> pdb=" O VAL E 66 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N LEU E 68 " --> pdb=" O SER E 331 " (cutoff:3.500A) removed outlier: 7.166A pdb=" N ALA E 65 " --> pdb=" O MET E 359 " (cutoff:3.500A) removed outlier: 7.955A pdb=" N ILE E 361 " --> pdb=" O ALA E 65 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N LEU E 67 " --> pdb=" O ILE E 361 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 121 through 141 removed outlier: 5.737A pdb=" N VAL E 135 " --> pdb=" O LYS E 162 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LYS E 162 " --> pdb=" O VAL E 135 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU E 137 " --> pdb=" O GLY E 160 " (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: 5.609A pdb=" N VAL E 221 " --> pdb=" O GLN E 203 " (cutoff:3.500A) removed outlier: 5.926A pdb=" N ARG E 205 " --> pdb=" O VAL E 221 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 336 through 337 Processing sheet with id=AB6, first strand: chain 'F' and resid 42 through 43 Processing sheet with id=AB7, first strand: chain 'F' and resid 100 through 104 removed outlier: 6.602A 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: 6.808A pdb=" N ILE F 103 " --> pdb=" O ASP F 299 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N LEU F 296 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 8.017A pdb=" N ALA F 327 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N ILE F 298 " --> pdb=" O ALA F 327 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY F 77 " --> pdb=" O THR F 328 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N ALA F 72 " --> pdb=" O LEU F 355 " (cutoff:3.500A) removed outlier: 7.970A pdb=" N VAL F 357 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N LEU F 74 " --> pdb=" O VAL F 357 " (cutoff:3.500A) removed outlier: 7.488A pdb=" N THR F 359 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 7.283A pdb=" N ALA F 76 " --> pdb=" O THR F 359 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 332 through 334 Processing sheet with id=AB9, first strand: chain 'G' and resid 35 through 36 Processing sheet with id=AC1, first strand: chain 'G' and resid 93 through 97 removed outlier: 6.300A pdb=" N CYS G 94 " --> pdb=" O PHE G 300 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N ASP G 302 " --> pdb=" O CYS G 94 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N MET G 96 " --> pdb=" O ASP G 302 " (cutoff:3.500A) removed outlier: 6.407A 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: 6.357A pdb=" N LEU G 68 " --> pdb=" O SER G 331 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N ALA G 65 " --> pdb=" O MET G 359 " (cutoff:3.500A) removed outlier: 7.982A pdb=" N ILE G 361 " --> pdb=" O ALA G 65 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N LEU G 67 " --> pdb=" O ILE G 361 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 336 through 337 Processing sheet with id=AC3, first strand: chain 'H' and resid 42 through 43 Processing sheet with id=AC4, first strand: chain 'H' and resid 100 through 104 removed outlier: 3.593A pdb=" N GLY H 77 " --> pdb=" O THR H 328 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N ALA H 72 " --> pdb=" O LEU H 355 " (cutoff:3.500A) removed outlier: 8.045A pdb=" N VAL H 357 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N LEU H 74 " --> pdb=" O VAL H 357 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N THR H 359 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 7.205A pdb=" N ALA H 76 " --> pdb=" O THR H 359 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 127 through 148 removed outlier: 6.774A pdb=" N THR H 162 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ILE H 145 " --> pdb=" O LYS H 160 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N LYS H 160 " --> pdb=" O ILE H 145 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N ILE H 147 " --> pdb=" O VAL H 158 " (cutoff:3.500A) removed outlier: 7.040A pdb=" N VAL H 158 " --> pdb=" O ILE H 147 " (cutoff:3.500A) removed outlier: 3.920A 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=AC6, first strand: chain 'H' and resid 333 through 334 Processing sheet with id=AC7, first strand: chain 'I' and resid 35 through 36 Processing sheet with id=AC8, first strand: chain 'I' and resid 93 through 97 removed outlier: 6.455A pdb=" N VAL I 66 " --> pdb=" O PHE I 329 " (cutoff:3.500A) removed outlier: 7.994A pdb=" N SER I 331 " --> pdb=" O VAL I 66 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N LEU I 68 " --> pdb=" O SER I 331 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N ALA I 65 " --> pdb=" O MET I 359 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N ILE I 361 " --> pdb=" O ALA I 65 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N LEU I 67 " --> pdb=" O ILE I 361 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 121 through 141 removed outlier: 6.078A pdb=" N GLY I 160 " --> pdb=" O THR I 136 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LEU I 138 " --> pdb=" O ILE I 158 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N ILE I 158 " --> pdb=" O LEU I 138 " (cutoff:3.500A) removed outlier: 6.809A 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: 5.294A pdb=" N VAL I 221 " --> pdb=" O GLN I 203 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N ARG I 205 " --> pdb=" O VAL I 221 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 336 through 337 Processing sheet with id=AD2, first strand: chain 'J' and resid 42 through 43 Processing sheet with id=AD3, first strand: chain 'J' and resid 100 through 104 removed outlier: 6.420A pdb=" N THR J 101 " --> pdb=" O PHE J 297 " (cutoff:3.500A) removed outlier: 7.352A pdb=" N ASP J 299 " --> pdb=" O THR J 101 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N ILE J 103 " --> pdb=" O ASP J 299 " (cutoff:3.500A) removed outlier: 6.227A pdb=" N LEU J 296 " --> pdb=" O ILE J 325 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ALA J 327 " --> pdb=" O LEU J 296 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N ILE J 298 " --> pdb=" O ALA J 327 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLY J 77 " --> pdb=" O THR J 328 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N ALA J 72 " --> pdb=" O LEU J 355 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N VAL J 357 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N LEU J 74 " --> pdb=" O VAL J 357 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N THR J 359 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA J 76 " --> pdb=" O THR J 359 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'J' and resid 127 through 148 removed outlier: 6.652A pdb=" N THR J 162 " --> pdb=" O VAL J 143 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ILE J 145 " --> pdb=" O LYS J 160 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N LYS J 160 " --> pdb=" O ILE J 145 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ILE J 147 " --> pdb=" O VAL J 158 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N VAL J 158 " --> pdb=" O ILE J 147 " (cutoff:3.500A) removed outlier: 4.388A 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 202 through 207 Processing sheet with id=AD5, first strand: chain 'J' and resid 333 through 334 Processing sheet with id=AD6, first strand: chain 'Q' and resid 42 through 43 removed outlier: 7.114A pdb=" N ARG Q 42 " --> pdb=" O ILE R 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD6 Processing sheet with id=AD7, first strand: chain 'Q' and resid 77 through 78 Processing sheet with id=AD8, first strand: chain 'Q' and resid 100 through 102 Processing sheet with id=AD9, first strand: chain 'S' and resid 42 through 43 removed outlier: 7.081A pdb=" N ARG S 42 " --> pdb=" O ILE T 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'S' and resid 77 through 78 Processing sheet with id=AE2, first strand: chain 'S' and resid 100 through 102 Processing sheet with id=AE3, first strand: chain 'U' and resid 83 through 84 removed outlier: 6.820A pdb=" N ARG U 83 " --> pdb=" O VAL V 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'U' and resid 118 through 119 Processing sheet with id=AE5, first strand: chain 'W' and resid 83 through 84 removed outlier: 6.882A pdb=" N ARG W 83 " --> pdb=" O VAL X 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE5 Processing sheet with id=AE6, first strand: chain 'W' and resid 118 through 119 1647 hydrogen bonds defined for protein. 4731 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 392 hydrogen bonds 780 hydrogen bond angles 0 basepair planarities 153 basepair parallelities 261 stacking parallelities Total time for adding SS restraints: 12.83 Time building geometry restraints manager: 5.01 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.36: 13322 1.36 - 1.51: 12215 1.51 - 1.66: 16480 1.66 - 1.80: 181 1.80 - 1.95: 82 Bond restraints: 42280 Sorted by residual: bond pdb=" C3' DG Z 20 " pdb=" O3' DG Z 20 " ideal model delta sigma weight residual 1.422 1.464 -0.042 3.00e-02 1.11e+03 1.96e+00 bond pdb=" C4 ADP F 501 " pdb=" C5 ADP F 501 " ideal model delta sigma weight residual 1.490 1.465 0.025 2.00e-02 2.50e+03 1.52e+00 bond pdb=" C4 ADP I 501 " pdb=" C5 ADP I 501 " ideal model delta sigma weight residual 1.490 1.466 0.024 2.00e-02 2.50e+03 1.42e+00 bond pdb=" C4 ADP G 501 " pdb=" C5 ADP G 501 " ideal model delta sigma weight residual 1.490 1.466 0.024 2.00e-02 2.50e+03 1.41e+00 bond pdb=" C4 ADP J 501 " pdb=" C5 ADP J 501 " ideal model delta sigma weight residual 1.490 1.466 0.024 2.00e-02 2.50e+03 1.40e+00 ... (remaining 42275 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.81: 57640 1.81 - 3.62: 676 3.62 - 5.43: 71 5.43 - 7.24: 21 7.24 - 9.05: 1 Bond angle restraints: 58409 Sorted by residual: angle pdb=" C5' DC Z 61 " pdb=" C4' DC Z 61 " pdb=" O4' DC Z 61 " ideal model delta sigma weight residual 109.40 113.93 -4.53 1.50e+00 4.44e-01 9.12e+00 angle pdb=" C4' DC Z 61 " pdb=" O4' DC Z 61 " pdb=" C1' DC Z 61 " ideal model delta sigma weight residual 109.70 105.41 4.29 1.50e+00 4.44e-01 8.19e+00 angle pdb=" P DC Z 61 " pdb=" O5' DC Z 61 " pdb=" C5' DC Z 61 " ideal model delta sigma weight residual 120.00 123.92 -3.92 1.50e+00 4.44e-01 6.85e+00 angle pdb=" O3' DG Y -60 " pdb=" C3' DG Y -60 " pdb=" C2' DG Y -60 " ideal model delta sigma weight residual 111.50 115.16 -3.66 1.50e+00 4.44e-01 5.95e+00 angle pdb=" O1B ADP H 501 " pdb=" PB ADP H 501 " pdb=" O3B ADP H 501 " ideal model delta sigma weight residual 119.90 113.13 6.77 3.00e+00 1.11e-01 5.09e+00 ... (remaining 58404 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.34: 23137 33.34 - 66.68: 1844 66.68 - 100.02: 72 100.02 - 133.36: 3 133.36 - 166.70: 3 Dihedral angle restraints: 25059 sinusoidal: 12388 harmonic: 12671 Sorted by residual: 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 300.00 169.70 130.31 1 2.00e+01 2.50e-03 3.95e+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 -60.00 -179.47 119.48 1 2.00e+01 2.50e-03 3.58e+01 dihedral pdb=" O2A ADP E 501 " pdb=" O3A ADP E 501 " pdb=" PA ADP E 501 " pdb=" PB ADP E 501 " ideal model delta sinusoidal sigma weight residual -60.00 54.49 -114.49 1 2.00e+01 2.50e-03 3.39e+01 ... (remaining 25056 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.048: 5512 0.048 - 0.096: 907 0.096 - 0.144: 258 0.144 - 0.192: 5 0.192 - 0.240: 1 Chirality restraints: 6683 Sorted by residual: chirality pdb=" C4' DC Z 61 " pdb=" C5' DC Z 61 " pdb=" O4' DC Z 61 " pdb=" C3' DC Z 61 " both_signs ideal model delta sigma weight residual False -2.53 -2.29 -0.24 2.00e-01 2.50e+01 1.44e+00 chirality pdb=" CA ILE H 346 " pdb=" N ILE H 346 " pdb=" C ILE H 346 " pdb=" CB ILE H 346 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.77e-01 chirality pdb=" CB ILE J 28 " pdb=" CA ILE J 28 " pdb=" CG1 ILE J 28 " pdb=" CG2 ILE J 28 " both_signs ideal model delta sigma weight residual False 2.64 2.50 0.15 2.00e-01 2.50e+01 5.55e-01 ... (remaining 6680 not shown) Planarity restraints: 6399 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA TYR C 382 " -0.016 2.00e-02 2.50e+03 3.15e-02 9.92e+00 pdb=" C TYR C 382 " 0.054 2.00e-02 2.50e+03 pdb=" O TYR C 382 " -0.020 2.00e-02 2.50e+03 pdb=" N GLU C 383 " -0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DC Z -72 " 0.017 2.00e-02 2.50e+03 1.72e-02 6.63e+00 pdb=" N1 DC Z -72 " -0.040 2.00e-02 2.50e+03 pdb=" C2 DC Z -72 " 0.026 2.00e-02 2.50e+03 pdb=" O2 DC Z -72 " -0.007 2.00e-02 2.50e+03 pdb=" N3 DC Z -72 " -0.004 2.00e-02 2.50e+03 pdb=" C4 DC Z -72 " 0.001 2.00e-02 2.50e+03 pdb=" N4 DC Z -72 " -0.000 2.00e-02 2.50e+03 pdb=" C5 DC Z -72 " 0.006 2.00e-02 2.50e+03 pdb=" C6 DC Z -72 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 866 " 0.205 9.50e-02 1.11e+02 9.24e-02 6.53e+00 pdb=" NE ARG A 866 " -0.019 2.00e-02 2.50e+03 pdb=" CZ ARG A 866 " 0.018 2.00e-02 2.50e+03 pdb=" NH1 ARG A 866 " -0.009 2.00e-02 2.50e+03 pdb=" NH2 ARG A 866 " 0.001 2.00e-02 2.50e+03 ... (remaining 6396 not shown) Histogram of nonbonded interaction distances: 1.95 - 2.54: 189 2.54 - 3.13: 30110 3.13 - 3.72: 68348 3.72 - 4.31: 95689 4.31 - 4.90: 152842 Nonbonded interactions: 347178 Sorted by model distance: nonbonded pdb=" O2B ADP J 501 " pdb="MG MG J 502 " model vdw 1.952 2.170 nonbonded pdb=" O2G AGS C 401 " pdb="MG MG C 402 " model vdw 1.954 2.170 nonbonded pdb=" OG1 THR F 84 " pdb="MG MG F 502 " model vdw 1.969 2.170 nonbonded pdb=" O2B ADP F 501 " pdb="MG MG F 502 " model vdw 1.984 2.170 nonbonded pdb=" O2B ADP H 501 " pdb="MG MG H 502 " model vdw 1.990 2.170 ... (remaining 347173 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 'Q' selection = chain 'S' } ncs_group { reference = chain 'R' selection = (chain 'T' and (resid 28 through 124 or (resid 125 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name CE or name NZ )))) } ncs_group { reference = chain 'U' selection = chain 'W' } 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: 5.180 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 0.650 Check model and map are aligned: 0.120 Set scattering table: 0.100 Process input model: 52.600 Find NCS groups from input model: 0.930 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.360 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 61.110 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6479 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 : 0.002 0.042 42288 Z= 0.119 Angle : 0.489 9.047 58418 Z= 0.269 Chirality : 0.039 0.240 6683 Planarity : 0.004 0.092 6399 Dihedral : 19.708 166.701 16875 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 5.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.71 (0.13), residues: 4328 helix: 1.79 (0.11), residues: 2098 sheet: 0.85 (0.20), residues: 652 loop : 0.50 (0.15), residues: 1578 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.001 ARG A 866 TYR 0.014 0.001 TYR A2081 PHE 0.011 0.001 PHE C 154 TRP 0.009 0.001 TRP A2140 HIS 0.011 0.001 HIS B 215 Details of bonding type rmsd covalent geometry : bond 0.00239 (42280) covalent geometry : angle 0.48826 (58409) hydrogen bonds : bond 0.13236 ( 2039) hydrogen bonds : angle 4.63250 ( 5511) metal coordination : bond 0.00845 ( 8) metal coordination : angle 2.28210 ( 9) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1621 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1621 time to evaluate : 1.420 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 895 MET cc_start: 0.5629 (tpp) cc_final: 0.5427 (tpp) REVERT: A 912 VAL cc_start: 0.7477 (t) cc_final: 0.7232 (p) REVERT: A 931 ARG cc_start: 0.7645 (mtt-85) cc_final: 0.7364 (mtt-85) REVERT: A 934 ASP cc_start: 0.7510 (m-30) cc_final: 0.7262 (m-30) REVERT: A 935 VAL cc_start: 0.8678 (t) cc_final: 0.7882 (p) REVERT: A 939 GLN cc_start: 0.7647 (mm-40) cc_final: 0.7372 (mm-40) REVERT: A 940 ARG cc_start: 0.7721 (ptt90) cc_final: 0.7443 (ptt90) REVERT: A 946 PHE cc_start: 0.8134 (m-80) cc_final: 0.7731 (m-10) REVERT: A 948 LEU cc_start: 0.8328 (mt) cc_final: 0.8033 (tp) REVERT: A 957 ARG cc_start: 0.8277 (mmm160) cc_final: 0.7756 (ttm-80) REVERT: A 968 ARG cc_start: 0.7059 (mtt180) cc_final: 0.6782 (ttm110) REVERT: A 971 ARG cc_start: 0.7633 (mtt90) cc_final: 0.7037 (tpp80) REVERT: A 972 ARG cc_start: 0.7650 (ttp80) cc_final: 0.7149 (ttp80) REVERT: A 974 LEU cc_start: 0.8823 (tp) cc_final: 0.8350 (mt) REVERT: A 1892 LYS cc_start: 0.8488 (ttmm) cc_final: 0.8059 (ttmt) REVERT: A 1893 ARG cc_start: 0.8295 (mtt180) cc_final: 0.7716 (ttm110) REVERT: A 1896 GLN cc_start: 0.8258 (mt0) cc_final: 0.8026 (mt0) REVERT: A 1899 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7078 (mt-10) REVERT: A 1902 GLU cc_start: 0.7550 (tp30) cc_final: 0.7214 (tp30) REVERT: A 1905 PHE cc_start: 0.7700 (t80) cc_final: 0.7175 (t80) REVERT: A 1922 VAL cc_start: 0.8195 (t) cc_final: 0.7557 (p) REVERT: A 1925 PHE cc_start: 0.8375 (t80) cc_final: 0.8074 (t80) REVERT: A 1926 CYS cc_start: 0.8198 (m) cc_final: 0.7832 (m) REVERT: A 1934 SER cc_start: 0.7589 (m) cc_final: 0.7293 (p) REVERT: A 1948 PHE cc_start: 0.8082 (t80) cc_final: 0.7164 (t80) REVERT: A 1953 GLU cc_start: 0.7400 (mm-30) cc_final: 0.7177 (mm-30) REVERT: A 1956 HIS cc_start: 0.7170 (t70) cc_final: 0.6784 (t70) REVERT: A 1962 PRO cc_start: 0.8098 (Cg_exo) cc_final: 0.7476 (Cg_endo) REVERT: A 1963 GLN cc_start: 0.7668 (tp40) cc_final: 0.7161 (tp40) REVERT: A 1965 ARG cc_start: 0.8298 (mmt180) cc_final: 0.7921 (mmt90) REVERT: A 1966 LEU cc_start: 0.8435 (mt) cc_final: 0.7762 (mt) REVERT: A 1970 SER cc_start: 0.8233 (p) cc_final: 0.7764 (m) REVERT: A 1973 ILE cc_start: 0.8249 (mt) cc_final: 0.8001 (mt) REVERT: A 1974 GLU cc_start: 0.7378 (mm-30) cc_final: 0.6932 (mm-30) REVERT: A 2002 ARG cc_start: 0.7769 (mtt180) cc_final: 0.7278 (tpp80) REVERT: A 2003 GLN cc_start: 0.8209 (tp-100) cc_final: 0.7687 (tp-100) REVERT: A 2006 PHE cc_start: 0.7746 (t80) cc_final: 0.7343 (t80) REVERT: A 2008 GLU cc_start: 0.7525 (mt-10) cc_final: 0.7218 (mt-10) REVERT: A 2013 GLU cc_start: 0.7478 (tp30) cc_final: 0.6318 (tp30) REVERT: A 2022 HIS cc_start: 0.6314 (t70) cc_final: 0.5472 (t70) REVERT: A 2024 ILE cc_start: 0.8733 (mt) cc_final: 0.8499 (mt) REVERT: A 2026 CYS cc_start: 0.8127 (m) cc_final: 0.7139 (m) REVERT: A 2035 LEU cc_start: 0.7522 (mm) cc_final: 0.7157 (pt) REVERT: A 2068 MET cc_start: 0.3937 (mtt) cc_final: 0.3440 (mtt) REVERT: B 215 HIS cc_start: 0.6764 (t70) cc_final: 0.6497 (t70) REVERT: B 262 SER cc_start: 0.7985 (t) cc_final: 0.7645 (p) REVERT: B 278 PHE cc_start: 0.7975 (m-80) cc_final: 0.7770 (m-80) REVERT: C 11 TYR cc_start: 0.8130 (t80) cc_final: 0.7450 (t80) REVERT: C 14 LYS cc_start: 0.8291 (mppt) cc_final: 0.7659 (mptt) REVERT: C 19 HIS cc_start: 0.7119 (p90) cc_final: 0.6495 (p90) REVERT: C 25 ILE cc_start: 0.8306 (mt) cc_final: 0.7708 (tt) REVERT: C 29 GLN cc_start: 0.7788 (mt0) cc_final: 0.7395 (mt0) REVERT: C 56 TYR cc_start: 0.7673 (m-80) cc_final: 0.7251 (m-80) REVERT: C 57 ILE cc_start: 0.8513 (mp) cc_final: 0.8265 (mm) REVERT: C 61 GLN cc_start: 0.7940 (tt0) cc_final: 0.7091 (tm-30) REVERT: C 62 LYS cc_start: 0.8518 (mttp) cc_final: 0.7417 (mttm) REVERT: C 65 LEU cc_start: 0.8608 (tt) cc_final: 0.8034 (tp) REVERT: C 70 VAL cc_start: 0.8541 (p) cc_final: 0.7493 (m) REVERT: C 71 GLN cc_start: 0.8237 (tp40) cc_final: 0.7493 (tp-100) REVERT: C 73 GLN cc_start: 0.8520 (mt0) cc_final: 0.8090 (mt0) REVERT: C 74 VAL cc_start: 0.8713 (t) cc_final: 0.8372 (m) REVERT: C 84 TYR cc_start: 0.8200 (m-80) cc_final: 0.7625 (m-80) REVERT: C 87 ASP cc_start: 0.7637 (t0) cc_final: 0.7372 (m-30) REVERT: C 94 ILE cc_start: 0.8236 (mt) cc_final: 0.7943 (mm) REVERT: C 95 ILE cc_start: 0.8279 (tt) cc_final: 0.7277 (tt) REVERT: C 97 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7073 (mm-30) REVERT: C 102 PHE cc_start: 0.8298 (m-80) cc_final: 0.7989 (m-10) REVERT: C 106 GLN cc_start: 0.8144 (mt0) cc_final: 0.7829 (mt0) REVERT: C 111 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7666 (mt-10) REVERT: C 113 LEU cc_start: 0.8643 (mt) cc_final: 0.8379 (tt) REVERT: C 143 LEU cc_start: 0.7636 (mt) cc_final: 0.7056 (pp) REVERT: C 144 CYS cc_start: 0.7409 (m) cc_final: 0.6852 (m) REVERT: C 152 TYR cc_start: 0.7795 (t80) cc_final: 0.7506 (t80) REVERT: C 158 VAL cc_start: 0.8655 (t) cc_final: 0.8230 (p) REVERT: C 186 GLU cc_start: 0.6474 (tm-30) cc_final: 0.6089 (tm-30) REVERT: C 196 MET cc_start: 0.8065 (mmm) cc_final: 0.7417 (mmm) REVERT: C 204 GLN cc_start: 0.7690 (tp40) cc_final: 0.6719 (tp40) REVERT: C 205 VAL cc_start: 0.8316 (t) cc_final: 0.8085 (t) REVERT: C 208 ASP cc_start: 0.6592 (m-30) cc_final: 0.5788 (m-30) REVERT: C 215 ASP cc_start: 0.7388 (t0) cc_final: 0.6044 (p0) REVERT: C 219 ASP cc_start: 0.7914 (m-30) cc_final: 0.7365 (m-30) REVERT: C 226 LYS cc_start: 0.7989 (mptt) cc_final: 0.7653 (mptt) REVERT: C 265 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7304 (mt-10) REVERT: C 266 GLN cc_start: 0.8283 (tp-100) cc_final: 0.7823 (tp40) REVERT: C 279 GLU cc_start: 0.7885 (tp30) cc_final: 0.7627 (tp30) REVERT: C 291 GLU cc_start: 0.7386 (mt-10) cc_final: 0.6965 (mt-10) REVERT: C 300 TYR cc_start: 0.8069 (t80) cc_final: 0.7700 (t80) REVERT: C 319 LEU cc_start: 0.8056 (mt) cc_final: 0.7808 (mm) REVERT: C 323 ASN cc_start: 0.8434 (m-40) cc_final: 0.8181 (m110) REVERT: C 346 ASP cc_start: 0.6960 (t0) cc_final: 0.6576 (t0) REVERT: C 348 SER cc_start: 0.8013 (t) cc_final: 0.7743 (t) REVERT: C 354 ASN cc_start: 0.7610 (t0) cc_final: 0.7316 (t0) REVERT: C 361 GLU cc_start: 0.8502 (mm-30) cc_final: 0.7823 (mm-30) REVERT: C 366 ILE cc_start: 0.8309 (tt) cc_final: 0.7952 (tp) REVERT: C 368 GLU cc_start: 0.8214 (mt-10) cc_final: 0.7863 (mt-10) REVERT: D 19 LEU cc_start: 0.8297 (mt) cc_final: 0.7567 (mt) REVERT: D 28 ILE cc_start: 0.8645 (mt) cc_final: 0.8419 (mm) REVERT: D 30 ARG cc_start: 0.8408 (ttm170) cc_final: 0.7760 (ttm170) REVERT: D 31 GLN cc_start: 0.8222 (mt0) cc_final: 0.7376 (mt0) REVERT: D 126 TYR cc_start: 0.8438 (m-80) cc_final: 0.7855 (m-80) REVERT: E 19 SER cc_start: 0.7991 (m) cc_final: 0.7680 (p) REVERT: E 21 VAL cc_start: 0.8172 (t) cc_final: 0.7574 (p) REVERT: E 39 LEU cc_start: 0.7078 (mt) cc_final: 0.6764 (mm) REVERT: E 42 GLN cc_start: 0.7645 (mm-40) cc_final: 0.7356 (mm110) REVERT: E 44 ASN cc_start: 0.7463 (t0) cc_final: 0.7228 (t0) REVERT: E 46 ARG cc_start: 0.7573 (mtp180) cc_final: 0.7327 (mtp180) REVERT: E 57 LYS cc_start: 0.8709 (mttt) cc_final: 0.8182 (mtpp) REVERT: E 59 LYS cc_start: 0.8562 (mtmt) cc_final: 0.8084 (mtpp) REVERT: E 60 LYS cc_start: 0.8049 (mtpp) cc_final: 0.7830 (mtpp) REVERT: E 90 LYS cc_start: 0.7936 (ttmt) cc_final: 0.7731 (ttmt) REVERT: E 107 LYS cc_start: 0.7707 (pttt) cc_final: 0.7505 (pttt) REVERT: E 128 LYS cc_start: 0.7891 (mmtt) cc_final: 0.7524 (mmtt) REVERT: E 137 GLU cc_start: 0.6830 (tt0) cc_final: 0.6337 (tt0) REVERT: E 158 ILE cc_start: 0.7993 (mt) cc_final: 0.7740 (tp) REVERT: E 162 LYS cc_start: 0.8276 (ptmt) cc_final: 0.7331 (ptmt) REVERT: E 169 GLN cc_start: 0.7999 (mt0) cc_final: 0.7715 (mt0) REVERT: E 181 GLN cc_start: 0.7991 (mt0) cc_final: 0.7381 (mt0) REVERT: E 190 VAL cc_start: 0.8008 (t) cc_final: 0.7734 (p) REVERT: E 191 ILE cc_start: 0.8354 (pt) cc_final: 0.7672 (mp) REVERT: E 192 TYR cc_start: 0.7430 (t80) cc_final: 0.7085 (t80) REVERT: E 202 ARG cc_start: 0.6866 (ttt-90) cc_final: 0.6536 (ttt180) REVERT: E 206 CYS cc_start: 0.8237 (t) cc_final: 0.7656 (t) REVERT: E 220 TYR cc_start: 0.7480 (m-80) cc_final: 0.6860 (m-80) REVERT: E 229 HIS cc_start: 0.7187 (t70) cc_final: 0.6759 (t70) REVERT: E 230 LYS cc_start: 0.7906 (mttt) cc_final: 0.7377 (mttt) REVERT: E 231 LYS cc_start: 0.8107 (mttp) cc_final: 0.7894 (mttp) REVERT: E 233 GLU cc_start: 0.7096 (tt0) cc_final: 0.6884 (tt0) REVERT: E 242 ASP cc_start: 0.7103 (m-30) cc_final: 0.6541 (m-30) REVERT: E 244 ASP cc_start: 0.7099 (m-30) cc_final: 0.6665 (m-30) REVERT: E 245 VAL cc_start: 0.8029 (t) cc_final: 0.7702 (p) REVERT: E 247 ASN cc_start: 0.7891 (m-40) cc_final: 0.7684 (m110) REVERT: E 259 MET cc_start: 0.7264 (tpt) cc_final: 0.6986 (tpt) REVERT: E 260 MET cc_start: 0.7433 (mmm) cc_final: 0.6447 (mmm) REVERT: E 263 LEU cc_start: 0.8004 (mt) cc_final: 0.7756 (mt) REVERT: E 264 MET cc_start: 0.6990 (mtm) cc_final: 0.5919 (mtm) REVERT: E 267 LYS cc_start: 0.7617 (mttp) cc_final: 0.7110 (mttp) REVERT: E 276 ARG cc_start: 0.8137 (mtt90) cc_final: 0.7870 (mtt90) REVERT: E 278 GLU cc_start: 0.7643 (mm-30) cc_final: 0.7147 (mm-30) REVERT: E 284 ASN cc_start: 0.7873 (m-40) cc_final: 0.7462 (m-40) REVERT: E 285 LYS cc_start: 0.8131 (ttmm) cc_final: 0.7685 (ttmm) REVERT: E 288 ASP cc_start: 0.7762 (m-30) cc_final: 0.7033 (m-30) REVERT: E 293 GLU cc_start: 0.7441 (tt0) cc_final: 0.7104 (tt0) REVERT: E 302 ASP cc_start: 0.6694 (t0) cc_final: 0.6375 (t0) REVERT: E 309 ILE cc_start: 0.7896 (tp) cc_final: 0.7472 (tt) REVERT: E 313 THR cc_start: 0.7565 (m) cc_final: 0.7348 (p) REVERT: E 327 VAL cc_start: 0.8104 (t) cc_final: 0.7819 (m) REVERT: E 332 ASN cc_start: 0.8372 (p0) cc_final: 0.7908 (p0) REVERT: E 339 ARG cc_start: 0.7674 (mtp85) cc_final: 0.7473 (mtp85) REVERT: E 346 SER cc_start: 0.8416 (m) cc_final: 0.7831 (p) REVERT: E 362 ARG cc_start: 0.7416 (ttt-90) cc_final: 0.7116 (ttt180) REVERT: E 364 MET cc_start: 0.7236 (mtm) cc_final: 0.6925 (mtm) REVERT: E 366 TYR cc_start: 0.6959 (m-80) cc_final: 0.6722 (m-80) REVERT: E 371 MET cc_start: 0.7739 (mtt) cc_final: 0.7086 (mtt) REVERT: E 372 LYS cc_start: 0.8766 (mtpt) cc_final: 0.8348 (mtpp) REVERT: E 375 ILE cc_start: 0.7969 (mt) cc_final: 0.7561 (mt) REVERT: E 380 GLN cc_start: 0.8166 (mt0) cc_final: 0.7931 (mt0) REVERT: E 388 GLU cc_start: 0.7664 (tp30) cc_final: 0.7162 (tp30) REVERT: E 389 GLU cc_start: 0.7816 (tt0) cc_final: 0.7216 (tt0) REVERT: E 396 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7667 (mt-10) REVERT: E 397 ILE cc_start: 0.8567 (mt) cc_final: 0.8026 (mm) REVERT: E 414 ASN cc_start: 0.7735 (t0) cc_final: 0.7506 (t0) REVERT: E 427 LYS cc_start: 0.8371 (ttpp) cc_final: 0.7569 (ttpp) REVERT: E 428 GLU cc_start: 0.7747 (pt0) cc_final: 0.7547 (pm20) REVERT: E 430 VAL cc_start: 0.8217 (t) cc_final: 0.7967 (p) REVERT: E 431 GLU cc_start: 0.8040 (mt-10) cc_final: 0.7835 (mt-10) REVERT: F 20 GLU cc_start: 0.7747 (mt-10) cc_final: 0.7478 (mt-10) REVERT: F 22 ILE cc_start: 0.7932 (mt) cc_final: 0.7560 (mp) REVERT: F 35 ASP cc_start: 0.7811 (m-30) cc_final: 0.7589 (m-30) REVERT: F 68 ILE cc_start: 0.7982 (mm) cc_final: 0.7444 (mm) REVERT: F 83 LYS cc_start: 0.7341 (mtmm) cc_final: 0.6427 (mtmm) REVERT: F 106 SER cc_start: 0.8421 (m) cc_final: 0.7745 (t) REVERT: F 115 LYS cc_start: 0.7941 (mtmt) cc_final: 0.7573 (mtmm) REVERT: F 121 GLN cc_start: 0.8094 (mt0) cc_final: 0.7776 (mt0) REVERT: F 132 LYS cc_start: 0.7736 (ttmm) cc_final: 0.7514 (ttmm) REVERT: F 133 GLU cc_start: 0.6768 (pt0) cc_final: 0.6354 (pt0) REVERT: F 144 GLU cc_start: 0.7306 (tt0) cc_final: 0.7088 (tt0) REVERT: F 161 LEU cc_start: 0.7826 (tp) cc_final: 0.7428 (tp) REVERT: F 164 LYS cc_start: 0.8135 (tttt) cc_final: 0.7877 (tttt) REVERT: F 165 THR cc_start: 0.8272 (p) cc_final: 0.7859 (t) REVERT: F 177 LYS cc_start: 0.8351 (mttt) cc_final: 0.7805 (mttt) REVERT: F 178 MET cc_start: 0.7881 (tpp) cc_final: 0.7312 (tpp) REVERT: F 180 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7630 (mm-30) REVERT: F 181 SER cc_start: 0.8451 (m) cc_final: 0.8199 (p) REVERT: F 202 ILE cc_start: 0.8365 (mt) cc_final: 0.7815 (pt) REVERT: F 215 TYR cc_start: 0.7713 (m-80) cc_final: 0.7283 (m-80) REVERT: F 216 ASP cc_start: 0.7535 (m-30) cc_final: 0.7182 (m-30) REVERT: F 225 VAL cc_start: 0.8452 (t) cc_final: 0.8213 (p) REVERT: F 238 VAL cc_start: 0.8333 (t) cc_final: 0.7857 (p) REVERT: F 269 LYS cc_start: 0.8512 (mmtp) cc_final: 0.8110 (mmtp) REVERT: F 276 ILE cc_start: 0.8175 (mt) cc_final: 0.7892 (mm) REVERT: F 282 GLU cc_start: 0.7324 (mt-10) cc_final: 0.6843 (mt-10) REVERT: F 286 GLU cc_start: 0.6904 (mt-10) cc_final: 0.6690 (mt-10) REVERT: F 291 ILE cc_start: 0.8498 (mt) cc_final: 0.8228 (mm) REVERT: F 300 GLU cc_start: 0.7616 (mm-30) cc_final: 0.6996 (mm-30) REVERT: F 305 ASP cc_start: 0.7841 (p0) cc_final: 0.7635 (p0) REVERT: F 307 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7322 (mt-10) REVERT: F 314 ARG cc_start: 0.6595 (mmt180) cc_final: 0.6321 (mmt180) REVERT: F 328 THR cc_start: 0.8566 (t) cc_final: 0.8220 (m) REVERT: F 329 ASN cc_start: 0.7955 (p0) cc_final: 0.7736 (p0) REVERT: F 346 ILE cc_start: 0.7750 (mt) cc_final: 0.7519 (mm) REVERT: F 358 SER cc_start: 0.8432 (m) cc_final: 0.8032 (p) REVERT: F 364 GLU cc_start: 0.7552 (tt0) cc_final: 0.7330 (tt0) REVERT: F 365 LYS cc_start: 0.8615 (pttt) cc_final: 0.8201 (pttt) REVERT: F 370 ILE cc_start: 0.8470 (mt) cc_final: 0.8225 (mm) REVERT: F 387 TYR cc_start: 0.8377 (m-80) cc_final: 0.7357 (m-80) REVERT: F 412 VAL cc_start: 0.8203 (t) cc_final: 0.7987 (p) REVERT: F 415 LYS cc_start: 0.8551 (tptt) cc_final: 0.8102 (ttmm) REVERT: F 422 GLN cc_start: 0.7650 (mm-40) cc_final: 0.7295 (mm110) REVERT: F 430 TYR cc_start: 0.7500 (t80) cc_final: 0.7131 (t80) REVERT: F 432 LEU cc_start: 0.8326 (mt) cc_final: 0.8086 (mt) REVERT: F 441 GLN cc_start: 0.7842 (mm-40) cc_final: 0.7372 (mm-40) REVERT: F 442 TYR cc_start: 0.7982 (m-80) cc_final: 0.7560 (m-80) REVERT: F 448 ASP cc_start: 0.6975 (m-30) cc_final: 0.6597 (t0) REVERT: G 14 ARG cc_start: 0.7511 (mtp180) cc_final: 0.7045 (mtm180) REVERT: G 42 GLN cc_start: 0.7887 (mm-40) cc_final: 0.7472 (mm-40) REVERT: G 44 ASN cc_start: 0.7996 (t0) cc_final: 0.7754 (t0) REVERT: G 46 ARG cc_start: 0.8043 (mtp180) cc_final: 0.7391 (mtm-85) REVERT: G 57 LYS cc_start: 0.8439 (mttt) cc_final: 0.8067 (mmmm) REVERT: G 59 LYS cc_start: 0.8079 (mtmm) cc_final: 0.7697 (mtpt) REVERT: G 60 LYS cc_start: 0.7853 (ptmt) cc_final: 0.7177 (ptmt) REVERT: G 61 MET cc_start: 0.7487 (mmt) cc_final: 0.7143 (mmm) REVERT: G 79 LEU cc_start: 0.7810 (mt) cc_final: 0.7541 (mm) REVERT: G 86 GLU cc_start: 0.7861 (mm-30) cc_final: 0.7581 (mm-30) REVERT: G 105 GLU cc_start: 0.6925 (mt-10) cc_final: 0.6664 (mt-10) REVERT: G 107 LYS cc_start: 0.7762 (pttt) cc_final: 0.7102 (ptpp) REVERT: G 113 MET cc_start: 0.7221 (tpt) cc_final: 0.6805 (tpt) REVERT: G 123 ARG cc_start: 0.6604 (ttm170) cc_final: 0.5946 (ttt90) REVERT: G 125 LYS cc_start: 0.8317 (mtmt) cc_final: 0.7656 (mtmt) REVERT: G 128 LYS cc_start: 0.7922 (tttt) cc_final: 0.7473 (tttt) REVERT: G 135 VAL cc_start: 0.8404 (t) cc_final: 0.8099 (m) REVERT: G 139 THR cc_start: 0.8330 (m) cc_final: 0.7775 (p) REVERT: G 147 MET cc_start: 0.5843 (mtp) cc_final: 0.5475 (mtp) REVERT: G 159 ILE cc_start: 0.8369 (mt) cc_final: 0.8160 (mm) REVERT: G 165 LYS cc_start: 0.7520 (pttp) cc_final: 0.7084 (pttp) REVERT: G 168 LYS cc_start: 0.7824 (tttm) cc_final: 0.7556 (mtmt) REVERT: G 172 LEU cc_start: 0.8182 (mt) cc_final: 0.7801 (mt) REVERT: G 173 ASP cc_start: 0.8190 (t70) cc_final: 0.7906 (t70) REVERT: G 176 ILE cc_start: 0.8338 (mt) cc_final: 0.8068 (mm) REVERT: G 193 ILE cc_start: 0.8400 (mt) cc_final: 0.7944 (mm) REVERT: G 203 GLN cc_start: 0.8239 (pt0) cc_final: 0.8027 (pt0) REVERT: G 227 ASP cc_start: 0.7198 (t0) cc_final: 0.6970 (t0) REVERT: G 231 LYS cc_start: 0.7806 (ptmt) cc_final: 0.7252 (ptmt) REVERT: G 242 ASP cc_start: 0.7352 (m-30) cc_final: 0.6808 (m-30) REVERT: G 254 GLN cc_start: 0.7167 (mm-40) cc_final: 0.6794 (mm-40) REVERT: G 260 MET cc_start: 0.8155 (mmt) cc_final: 0.7655 (mmt) REVERT: G 265 LYS cc_start: 0.7683 (ttpt) cc_final: 0.7256 (ttpp) REVERT: G 269 THR cc_start: 0.8386 (p) cc_final: 0.8162 (t) REVERT: G 270 GLU cc_start: 0.7302 (mt-10) cc_final: 0.6853 (mt-10) REVERT: G 272 THR cc_start: 0.8100 (p) cc_final: 0.7765 (t) REVERT: G 273 ASP cc_start: 0.7174 (m-30) cc_final: 0.6832 (m-30) REVERT: G 274 LYS cc_start: 0.8060 (tttp) cc_final: 0.7305 (ttmt) REVERT: G 276 ARG cc_start: 0.7639 (mtt90) cc_final: 0.7329 (mtt-85) REVERT: G 278 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7368 (mt-10) REVERT: G 284 ASN cc_start: 0.7467 (m-40) cc_final: 0.7177 (m110) REVERT: G 288 ASP cc_start: 0.7518 (m-30) cc_final: 0.7284 (m-30) REVERT: G 331 SER cc_start: 0.8854 (t) cc_final: 0.8333 (p) REVERT: G 336 CYS cc_start: 0.7241 (t) cc_final: 0.6851 (t) REVERT: G 338 ILE cc_start: 0.8081 (mt) cc_final: 0.7868 (mt) REVERT: G 339 ARG cc_start: 0.7514 (mtp85) cc_final: 0.7064 (mtp85) REVERT: G 346 SER cc_start: 0.8305 (m) cc_final: 0.7727 (p) REVERT: G 354 LEU cc_start: 0.8050 (tp) cc_final: 0.7849 (tt) REVERT: G 359 MET cc_start: 0.7575 (mtm) cc_final: 0.7125 (mtm) REVERT: G 360 ILE cc_start: 0.8203 (mt) cc_final: 0.7978 (mp) REVERT: G 362 ARG cc_start: 0.7524 (ttp80) cc_final: 0.7304 (ttp80) REVERT: G 369 GLN cc_start: 0.8124 (mp-120) cc_final: 0.7891 (mp-120) REVERT: G 372 LYS cc_start: 0.8451 (ttmt) cc_final: 0.8152 (mtpt) REVERT: G 373 GLN cc_start: 0.8408 (mt0) cc_final: 0.7987 (mt0) REVERT: G 382 GLU cc_start: 0.7464 (mt-10) cc_final: 0.6982 (mt-10) REVERT: G 384 ILE cc_start: 0.8294 (mt) cc_final: 0.7685 (mm) REVERT: G 392 ASN cc_start: 0.7739 (m-40) cc_final: 0.7520 (t0) REVERT: G 393 HIS cc_start: 0.7756 (t70) cc_final: 0.7307 (t70) REVERT: G 396 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7230 (mt-10) REVERT: G 400 LYS cc_start: 0.8192 (ptmt) cc_final: 0.7918 (ptmt) REVERT: G 404 ARG cc_start: 0.7293 (mtt90) cc_final: 0.6964 (mtt90) REVERT: G 406 SER cc_start: 0.8558 (m) cc_final: 0.8345 (p) REVERT: G 408 GLN cc_start: 0.7424 (mt0) cc_final: 0.7216 (mt0) REVERT: G 427 LYS cc_start: 0.8112 (tttp) cc_final: 0.7272 (tptp) REVERT: G 431 GLU cc_start: 0.7953 (mt-10) cc_final: 0.7595 (mt-10) REVERT: G 445 LYS cc_start: 0.7980 (mttm) cc_final: 0.7554 (mttm) REVERT: H 17 THR cc_start: 0.8128 (m) cc_final: 0.7681 (p) REVERT: H 19 ILE cc_start: 0.8265 (tt) cc_final: 0.7777 (tp) REVERT: H 22 ILE cc_start: 0.7766 (mt) cc_final: 0.7086 (mm) REVERT: H 26 SER cc_start: 0.7581 (m) cc_final: 0.7254 (p) REVERT: H 28 ILE cc_start: 0.8072 (mt) cc_final: 0.7854 (mm) REVERT: H 38 GLU cc_start: 0.8088 (mm-30) cc_final: 0.7821 (mm-30) REVERT: H 60 LEU cc_start: 0.7881 (tp) cc_final: 0.7342 (tt) REVERT: H 61 GLU cc_start: 0.7044 (mm-30) cc_final: 0.6182 (mm-30) REVERT: H 64 ARG cc_start: 0.7553 (mtt180) cc_final: 0.6934 (mtt90) REVERT: H 83 LYS cc_start: 0.7280 (mtmm) cc_final: 0.7065 (mtmm) REVERT: H 113 MET cc_start: 0.7372 (ptt) cc_final: 0.7109 (ptp) REVERT: H 115 LYS cc_start: 0.8379 (mtmm) cc_final: 0.8141 (mtmm) REVERT: H 117 GLU cc_start: 0.6980 (tp30) cc_final: 0.5919 (tp30) REVERT: H 121 GLN cc_start: 0.8056 (mt0) cc_final: 0.7391 (mt0) REVERT: H 125 ARG cc_start: 0.7621 (mtm-85) cc_final: 0.7315 (ttp80) REVERT: H 126 SER cc_start: 0.8587 (m) cc_final: 0.8376 (p) REVERT: H 160 LYS cc_start: 0.8178 (mttt) cc_final: 0.7500 (mttt) REVERT: H 162 THR cc_start: 0.8420 (m) cc_final: 0.7789 (p) REVERT: H 163 LEU cc_start: 0.8165 (mt) cc_final: 0.7667 (mt) REVERT: H 168 MET cc_start: 0.6447 (ttm) cc_final: 0.5609 (ttm) REVERT: H 169 GLU cc_start: 0.7369 (tt0) cc_final: 0.6607 (tt0) REVERT: H 177 LYS cc_start: 0.8130 (ptpt) cc_final: 0.7735 (ptpt) REVERT: H 179 ILE cc_start: 0.8705 (mt) cc_final: 0.8415 (mt) REVERT: H 181 SER cc_start: 0.8340 (t) cc_final: 0.7956 (p) REVERT: H 182 LEU cc_start: 0.8764 (mt) cc_final: 0.8291 (mm) REVERT: H 187 VAL cc_start: 0.8266 (t) cc_final: 0.7694 (t) REVERT: H 188 GLN cc_start: 0.7521 (pt0) cc_final: 0.7202 (pt0) REVERT: H 195 ILE cc_start: 0.8885 (mt) cc_final: 0.8664 (tp) REVERT: H 197 LYS cc_start: 0.8539 (mtpt) cc_final: 0.8025 (mtpt) REVERT: H 199 THR cc_start: 0.8501 (p) cc_final: 0.8095 (t) REVERT: H 201 LYS cc_start: 0.7791 (ptmt) cc_final: 0.7548 (ptmt) REVERT: H 207 ARG cc_start: 0.6959 (ptp-170) cc_final: 0.6244 (mtp180) REVERT: H 209 PHE cc_start: 0.8175 (t80) cc_final: 0.7665 (t80) REVERT: H 216 ASP cc_start: 0.7894 (m-30) cc_final: 0.7557 (m-30) REVERT: H 220 SER cc_start: 0.7937 (p) cc_final: 0.7649 (t) REVERT: H 222 THR cc_start: 0.7763 (t) cc_final: 0.7552 (p) REVERT: H 231 GLU cc_start: 0.6593 (tt0) cc_final: 0.6286 (tt0) REVERT: H 232 LEU cc_start: 0.8280 (mt) cc_final: 0.7041 (mt) REVERT: H 246 GLU cc_start: 0.7434 (mt-10) cc_final: 0.6740 (mt-10) REVERT: H 279 LYS cc_start: 0.8266 (tppt) cc_final: 0.7855 (tppt) REVERT: H 282 GLU cc_start: 0.7427 (tt0) cc_final: 0.6937 (tt0) REVERT: H 285 GLU cc_start: 0.7789 (mt-10) cc_final: 0.7541 (mt-10) REVERT: H 290 GLU cc_start: 0.7419 (tt0) cc_final: 0.7121 (tt0) REVERT: H 303 MET cc_start: 0.7496 (mmp) cc_final: 0.7026 (mmm) REVERT: H 329 ASN cc_start: 0.7941 (p0) cc_final: 0.7540 (p0) REVERT: H 342 SER cc_start: 0.7442 (m) cc_final: 0.6990 (p) REVERT: H 352 ASP cc_start: 0.7613 (m-30) cc_final: 0.7185 (t70) REVERT: H 354 LEU cc_start: 0.7992 (pp) cc_final: 0.7756 (pp) REVERT: H 356 ILE cc_start: 0.8419 (mt) cc_final: 0.8106 (mm) REVERT: H 364 GLU cc_start: 0.7748 (tt0) cc_final: 0.7546 (tt0) REVERT: H 368 LYS cc_start: 0.8271 (ttmt) cc_final: 0.8026 (ttmm) REVERT: H 371 LEU cc_start: 0.8295 (mt) cc_final: 0.8007 (mt) REVERT: H 375 CYS cc_start: 0.7875 (m) cc_final: 0.7588 (m) REVERT: H 376 GLU cc_start: 0.7366 (tp30) cc_final: 0.7012 (tp30) REVERT: H 377 GLU cc_start: 0.7051 (tp30) cc_final: 0.6450 (tp30) REVERT: H 380 VAL cc_start: 0.7808 (t) cc_final: 0.7375 (p) REVERT: H 391 THR cc_start: 0.8444 (m) cc_final: 0.8167 (p) REVERT: H 401 TYR cc_start: 0.7637 (t80) cc_final: 0.7420 (t80) REVERT: H 404 GLN cc_start: 0.7770 (mt0) cc_final: 0.7322 (mt0) REVERT: H 414 ARG cc_start: 0.8005 (mtp-110) cc_final: 0.7576 (mtp-110) REVERT: H 415 LYS cc_start: 0.8624 (tptt) cc_final: 0.7905 (tptt) REVERT: H 416 ARG cc_start: 0.8285 (ptt90) cc_final: 0.8028 (ttp-170) REVERT: H 420 GLU cc_start: 0.7459 (tt0) cc_final: 0.6880 (tt0) REVERT: H 422 GLN cc_start: 0.7854 (mm-40) cc_final: 0.7130 (mm110) REVERT: H 427 LYS cc_start: 0.7885 (mmtp) cc_final: 0.7622 (mtpp) REVERT: H 441 GLN cc_start: 0.8032 (mt0) cc_final: 0.7813 (mt0) REVERT: H 446 TYR cc_start: 0.7202 (m-80) cc_final: 0.6970 (m-80) REVERT: I 17 SER cc_start: 0.7757 (m) cc_final: 0.7128 (t) REVERT: I 44 ASN cc_start: 0.7470 (t0) cc_final: 0.7243 (t0) REVERT: I 93 PHE cc_start: 0.8182 (t80) cc_final: 0.7709 (t80) REVERT: I 100 GLU cc_start: 0.7361 (mt-10) cc_final: 0.6719 (mt-10) REVERT: I 105 GLU cc_start: 0.7303 (mt-10) cc_final: 0.6473 (mt-10) REVERT: I 107 LYS cc_start: 0.7454 (pttt) cc_final: 0.6815 (ptpp) REVERT: I 114 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6862 (mt-10) REVERT: I 122 LEU cc_start: 0.8066 (tp) cc_final: 0.7845 (tp) REVERT: I 130 VAL cc_start: 0.8764 (t) cc_final: 0.8364 (p) REVERT: I 161 LEU cc_start: 0.8313 (mt) cc_final: 0.8039 (mp) REVERT: I 171 LYS cc_start: 0.7718 (ttmt) cc_final: 0.7216 (ttmm) REVERT: I 175 SER cc_start: 0.8716 (m) cc_final: 0.8291 (t) REVERT: I 177 PHE cc_start: 0.8207 (t80) cc_final: 0.7112 (t80) REVERT: I 181 GLN cc_start: 0.7952 (mt0) cc_final: 0.7224 (mt0) REVERT: I 182 LYS cc_start: 0.8256 (mttm) cc_final: 0.7851 (mttm) REVERT: I 183 GLU cc_start: 0.7887 (mm-30) cc_final: 0.7526 (mm-30) REVERT: I 200 VAL cc_start: 0.7959 (t) cc_final: 0.7710 (m) REVERT: I 201 LYS cc_start: 0.7299 (ttmt) cc_final: 0.6646 (mmmm) REVERT: I 212 GLU cc_start: 0.7733 (pt0) cc_final: 0.7531 (pt0) REVERT: I 214 ASP cc_start: 0.7219 (m-30) cc_final: 0.6972 (m-30) REVERT: I 215 LEU cc_start: 0.8172 (tp) cc_final: 0.7531 (mt) REVERT: I 216 GLU cc_start: 0.7187 (tt0) cc_final: 0.6193 (tt0) REVERT: I 220 TYR cc_start: 0.7576 (m-80) cc_final: 0.7252 (m-80) REVERT: I 221 VAL cc_start: 0.8207 (t) cc_final: 0.7809 (m) REVERT: I 231 LYS cc_start: 0.8283 (mttt) cc_final: 0.7800 (mttt) REVERT: I 232 LYS cc_start: 0.8590 (tttp) cc_final: 0.8349 (tttp) REVERT: I 233 GLU cc_start: 0.7662 (tt0) cc_final: 0.7455 (tt0) REVERT: I 240 LEU cc_start: 0.7467 (mt) cc_final: 0.6702 (mm) REVERT: I 244 ASP cc_start: 0.7283 (m-30) cc_final: 0.6751 (m-30) REVERT: I 259 MET cc_start: 0.8264 (mtp) cc_final: 0.8037 (mtp) REVERT: I 260 MET cc_start: 0.8231 (mtp) cc_final: 0.7531 (mtp) REVERT: I 267 LYS cc_start: 0.7487 (ttpp) cc_final: 0.7233 (ttpp) REVERT: I 274 LYS cc_start: 0.8236 (tptt) cc_final: 0.7143 (mtpp) REVERT: I 278 GLU cc_start: 0.7769 (mm-30) cc_final: 0.6818 (mm-30) REVERT: I 293 GLU cc_start: 0.7332 (tt0) cc_final: 0.7078 (tt0) REVERT: I 303 GLU cc_start: 0.7428 (mm-30) cc_final: 0.7212 (mm-30) REVERT: I 305 HIS cc_start: 0.8264 (p90) cc_final: 0.7880 (p-80) REVERT: I 316 HIS cc_start: 0.7409 (m170) cc_final: 0.6995 (m170) REVERT: I 320 GLU cc_start: 0.7342 (mt-10) cc_final: 0.7018 (mt-10) REVERT: I 326 ILE cc_start: 0.7946 (mm) cc_final: 0.7574 (tp) REVERT: I 332 ASN cc_start: 0.8667 (p0) cc_final: 0.8178 (p0) REVERT: I 346 SER cc_start: 0.7876 (m) cc_final: 0.7321 (p) REVERT: I 353 ASP cc_start: 0.7170 (m-30) cc_final: 0.6826 (m-30) REVERT: I 357 ARG cc_start: 0.7630 (mtt90) cc_final: 0.7006 (ttm170) REVERT: I 364 MET cc_start: 0.7335 (mtp) cc_final: 0.7065 (mtp) REVERT: I 371 MET cc_start: 0.7573 (mtt) cc_final: 0.7193 (mtm) REVERT: I 372 LYS cc_start: 0.8088 (mtpt) cc_final: 0.7724 (mtpp) REVERT: I 374 ILE cc_start: 0.7737 (mt) cc_final: 0.7371 (mm) REVERT: I 389 GLU cc_start: 0.7476 (pt0) cc_final: 0.7220 (pt0) REVERT: I 392 ASN cc_start: 0.8239 (m-40) cc_final: 0.7908 (m110) REVERT: I 396 GLU cc_start: 0.7849 (mt-10) cc_final: 0.7641 (mt-10) REVERT: I 400 LYS cc_start: 0.8416 (mtpp) cc_final: 0.8153 (mtpp) REVERT: I 404 ARG cc_start: 0.7309 (mtt90) cc_final: 0.6849 (ttm-80) REVERT: I 406 SER cc_start: 0.8879 (m) cc_final: 0.8617 (p) REVERT: I 426 GLU cc_start: 0.6945 (mm-30) cc_final: 0.6628 (mm-30) REVERT: I 427 LYS cc_start: 0.8068 (tttt) cc_final: 0.7729 (tttt) REVERT: I 428 GLU cc_start: 0.7987 (pt0) cc_final: 0.7765 (pt0) REVERT: I 438 TYR cc_start: 0.7732 (m-80) cc_final: 0.7252 (m-80) REVERT: I 446 ILE cc_start: 0.8010 (mt) cc_final: 0.7788 (mm) REVERT: I 455 MET cc_start: 0.5093 (mmm) cc_final: 0.4835 (mmm) REVERT: J 18 ARG cc_start: 0.7380 (mtp85) cc_final: 0.6741 (mtp85) REVERT: J 20 GLU cc_start: 0.7611 (mt-10) cc_final: 0.7301 (mt-10) REVERT: J 46 MET cc_start: 0.7450 (mmt) cc_final: 0.6782 (mmt) REVERT: J 67 LYS cc_start: 0.7802 (mttp) cc_final: 0.7330 (mttp) REVERT: J 68 ILE cc_start: 0.7839 (mm) cc_final: 0.7516 (mm) REVERT: J 74 LEU cc_start: 0.8210 (tp) cc_final: 0.7950 (tt) REVERT: J 88 MET cc_start: 0.7354 (mmp) cc_final: 0.7047 (mmm) REVERT: J 90 MET cc_start: 0.7760 (mtm) cc_final: 0.7536 (mtm) REVERT: J 106 SER cc_start: 0.8333 (m) cc_final: 0.8054 (p) REVERT: J 115 LYS cc_start: 0.7930 (mtmt) cc_final: 0.7499 (mtmm) REVERT: J 117 GLU cc_start: 0.7510 (tp30) cc_final: 0.6935 (tp30) REVERT: J 130 ARG cc_start: 0.7512 (ttm170) cc_final: 0.7262 (ttm-80) REVERT: J 137 ILE cc_start: 0.8166 (mm) cc_final: 0.7859 (mp) REVERT: J 163 LEU cc_start: 0.7975 (mt) cc_final: 0.7635 (mm) REVERT: J 168 MET cc_start: 0.6782 (ptm) cc_final: 0.6230 (ptm) REVERT: J 171 ILE cc_start: 0.8344 (tt) cc_final: 0.8106 (tp) REVERT: J 178 MET cc_start: 0.8124 (tpp) cc_final: 0.6955 (tpp) REVERT: J 179 ILE cc_start: 0.8343 (mt) cc_final: 0.8061 (mt) REVERT: J 186 LYS cc_start: 0.8137 (tttt) cc_final: 0.7523 (tttt) REVERT: J 192 VAL cc_start: 0.7668 (t) cc_final: 0.7178 (p) REVERT: J 204 LYS cc_start: 0.7587 (mtmm) cc_final: 0.7032 (mtmm) REVERT: J 231 GLU cc_start: 0.7062 (mm-30) cc_final: 0.6782 (mm-30) REVERT: J 232 LEU cc_start: 0.8400 (tp) cc_final: 0.8147 (tp) REVERT: J 238 VAL cc_start: 0.8242 (m) cc_final: 0.7960 (p) REVERT: J 241 THR cc_start: 0.7927 (m) cc_final: 0.7681 (t) REVERT: J 244 LEU cc_start: 0.7635 (mt) cc_final: 0.7011 (mp) REVERT: J 248 ASP cc_start: 0.6971 (m-30) cc_final: 0.6744 (m-30) REVERT: J 267 GLU cc_start: 0.7130 (mt-10) cc_final: 0.6903 (mt-10) REVERT: J 279 LYS cc_start: 0.7923 (tppt) cc_final: 0.7361 (tppt) REVERT: J 285 GLU cc_start: 0.7215 (mm-30) cc_final: 0.6943 (mm-30) REVERT: J 307 GLU cc_start: 0.6885 (mt-10) cc_final: 0.6532 (mt-10) REVERT: J 317 GLU cc_start: 0.6827 (mt-10) cc_final: 0.6358 (mt-10) REVERT: J 346 ILE cc_start: 0.7535 (mt) cc_final: 0.7206 (tt) REVERT: J 352 ASP cc_start: 0.7623 (m-30) cc_final: 0.7312 (m-30) REVERT: J 353 ARG cc_start: 0.7412 (mtt-85) cc_final: 0.7043 (mtt-85) REVERT: J 362 TYR cc_start: 0.7991 (m-80) cc_final: 0.7790 (m-80) REVERT: J 365 LYS cc_start: 0.7981 (ttpp) cc_final: 0.7553 (ttpp) REVERT: J 368 LYS cc_start: 0.8394 (ttmt) cc_final: 0.7926 (ttmm) REVERT: J 370 ILE cc_start: 0.7967 (mt) cc_final: 0.7556 (mm) REVERT: J 381 GLU cc_start: 0.7105 (mm-30) cc_final: 0.6812 (mm-30) REVERT: J 384 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7059 (mm-30) REVERT: J 393 ILE cc_start: 0.8201 (mt) cc_final: 0.7697 (mm) REVERT: J 403 ILE cc_start: 0.8098 (mt) cc_final: 0.7898 (mm) REVERT: J 410 SER cc_start: 0.8367 (t) cc_final: 0.8004 (p) REVERT: J 416 ARG cc_start: 0.7958 (ptt90) cc_final: 0.7254 (ptt-90) REVERT: J 417 LYS cc_start: 0.8425 (mmtm) cc_final: 0.8185 (mmtm) REVERT: J 420 GLU cc_start: 0.7431 (tt0) cc_final: 0.7225 (tt0) REVERT: J 422 GLN cc_start: 0.8047 (mm-40) cc_final: 0.7701 (mm-40) REVERT: J 426 ILE cc_start: 0.8049 (mt) cc_final: 0.7753 (mm) REVERT: J 427 LYS cc_start: 0.8058 (mttm) cc_final: 0.7705 (mttm) REVERT: J 441 GLN cc_start: 0.7638 (mt0) cc_final: 0.7268 (mt0) REVERT: J 442 TYR cc_start: 0.7531 (m-80) cc_final: 0.6929 (m-10) REVERT: J 445 GLU cc_start: 0.7366 (mt-10) cc_final: 0.7051 (mt-10) REVERT: Q 23 LEU cc_start: 0.6873 (mt) cc_final: 0.6632 (mt) REVERT: Q 39 TYR cc_start: 0.6555 (m-80) cc_final: 0.6038 (m-80) REVERT: Q 65 LEU cc_start: 0.8054 (mt) cc_final: 0.7850 (mp) REVERT: Q 90 ASP cc_start: 0.7627 (t0) cc_final: 0.7221 (t0) REVERT: Q 112 GLN cc_start: 0.6760 (mm110) cc_final: 0.6511 (mm110) REVERT: Q 116 LEU cc_start: 0.7356 (mt) cc_final: 0.6966 (mm) REVERT: R 59 MET cc_start: 0.6603 (tpp) cc_final: 0.6378 (tpp) REVERT: R 60 SER cc_start: 0.8666 (t) cc_final: 0.8353 (p) REVERT: R 72 ARG cc_start: 0.7035 (mtt180) cc_final: 0.6709 (mtt180) REVERT: T 68 ASP cc_start: 0.7552 (t0) cc_final: 0.7297 (t0) REVERT: T 70 PHE cc_start: 0.7507 (t80) cc_final: 0.6940 (t80) REVERT: U 69 ARG cc_start: 0.7724 (mtm-85) cc_final: 0.7501 (mtm-85) REVERT: U 74 ILE cc_start: 0.8508 (mt) cc_final: 0.8165 (tp) REVERT: V 62 LEU cc_start: 0.7639 (mt) cc_final: 0.7425 (mt) REVERT: V 84 MET cc_start: 0.6056 (mmm) cc_final: 0.5722 (mmm) outliers start: 0 outliers final: 0 residues processed: 1621 average time/residue: 0.3058 time to fit residues: 765.8693 Evaluate side-chains 1473 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1473 time to evaluate : 1.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 432 optimal weight: 6.9990 chunk 197 optimal weight: 4.9990 chunk 388 optimal weight: 1.9990 chunk 455 optimal weight: 4.9990 chunk 215 optimal weight: 0.5980 chunk 20 optimal weight: 0.9990 chunk 132 optimal weight: 0.8980 chunk 261 optimal weight: 1.9990 chunk 248 optimal weight: 3.9990 chunk 207 optimal weight: 2.9990 chunk 401 optimal weight: 4.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A2003 GLN B 215 HIS C 92 ASN C 304 ASN C 310 GLN D 113 GLN ** E 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS E 373 GLN E 392 ASN F 44 GLN F 78 GLN F 277 ASN G 169 GLN G 229 HIS ** G 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 380 GLN ** H 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 ASN ** I 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 44 GLN ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 404 GLN R 95 GLN S 31 HIS S 110 ASN S 112 GLN T 84 ASN U 68 GLN V 25 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3934 r_free = 0.3934 target = 0.154075 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3366 r_free = 0.3366 target = 0.115629 restraints weight = 75537.306| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.119245 restraints weight = 33988.540| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.121530 restraints weight = 18519.102| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 50)----------------| | r_work = 0.3481 r_free = 0.3481 target = 0.123046 restraints weight = 11564.258| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.123864 restraints weight = 8111.205| |-----------------------------------------------------------------------------| r_work (final): 0.3470 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6894 moved from start: 0.1676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.124 42288 Z= 0.208 Angle : 0.581 10.020 58418 Z= 0.314 Chirality : 0.042 0.159 6683 Planarity : 0.005 0.052 6399 Dihedral : 22.526 167.695 8216 Min Nonbonded Distance : 1.785 Molprobity Statistics. All-atom Clashscore : 7.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 0.05 % Allowed : 2.21 % Favored : 97.74 % 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 aren not related in a simple way. whole: 1.74 (0.13), residues: 4328 helix: 1.82 (0.11), residues: 2131 sheet: 0.83 (0.19), residues: 668 loop : 0.51 (0.16), residues: 1529 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG I 276 TYR 0.034 0.002 TYR G 209 PHE 0.021 0.002 PHE U 104 TRP 0.006 0.001 TRP D 152 HIS 0.009 0.001 HIS A1945 Details of bonding type rmsd covalent geometry : bond 0.00419 (42280) covalent geometry : angle 0.58001 (58409) hydrogen bonds : bond 0.04537 ( 2039) hydrogen bonds : angle 3.96421 ( 5511) metal coordination : bond 0.01064 ( 8) metal coordination : angle 2.78332 ( 9) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1545 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1543 time to evaluate : 1.471 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: symmetry clash revert: symmetry clash REVERT: A 934 ASP cc_start: 0.7494 (m-30) cc_final: 0.7197 (m-30) REVERT: A 935 VAL cc_start: 0.8708 (t) cc_final: 0.8236 (p) REVERT: A 938 LEU cc_start: 0.8378 (mt) cc_final: 0.7933 (mm) REVERT: A 940 ARG cc_start: 0.7841 (ptt90) cc_final: 0.7631 (ptt90) REVERT: A 957 ARG cc_start: 0.8225 (mmm160) cc_final: 0.7760 (ttm-80) REVERT: A 971 ARG cc_start: 0.7751 (mtt90) cc_final: 0.7037 (mtt-85) REVERT: A 972 ARG cc_start: 0.7694 (ttp80) cc_final: 0.7064 (ttp80) REVERT: A 974 LEU cc_start: 0.8695 (tp) cc_final: 0.8330 (mt) REVERT: A 1891 GLU cc_start: 0.7013 (tm-30) cc_final: 0.6125 (tm-30) REVERT: A 1892 LYS cc_start: 0.8515 (ttmm) cc_final: 0.8129 (ttmt) REVERT: A 1893 ARG cc_start: 0.8142 (mtt180) cc_final: 0.7652 (ttm110) REVERT: A 1899 GLU cc_start: 0.7321 (mt-10) cc_final: 0.7083 (mt-10) REVERT: A 1902 GLU cc_start: 0.7342 (tp30) cc_final: 0.6910 (tp30) REVERT: A 1903 ARG cc_start: 0.7866 (ttm110) cc_final: 0.7513 (ttm170) REVERT: A 1905 PHE cc_start: 0.7581 (t80) cc_final: 0.7334 (t80) REVERT: A 1922 VAL cc_start: 0.8073 (t) cc_final: 0.7431 (t) REVERT: A 1924 ASP cc_start: 0.7153 (m-30) cc_final: 0.6779 (m-30) REVERT: A 1926 CYS cc_start: 0.8125 (m) cc_final: 0.7593 (m) REVERT: A 1934 SER cc_start: 0.7663 (m) cc_final: 0.7398 (p) REVERT: A 1948 PHE cc_start: 0.8023 (t80) cc_final: 0.6834 (t80) REVERT: A 1949 TRP cc_start: 0.8124 (m100) cc_final: 0.7058 (m100) REVERT: A 1956 HIS cc_start: 0.7169 (t70) cc_final: 0.6858 (t70) REVERT: A 1962 PRO cc_start: 0.8128 (Cg_exo) cc_final: 0.7520 (Cg_endo) REVERT: A 1965 ARG cc_start: 0.8502 (mmt180) cc_final: 0.8151 (mmm160) REVERT: A 1966 LEU cc_start: 0.8417 (mt) cc_final: 0.7588 (mt) REVERT: A 1970 SER cc_start: 0.8297 (p) cc_final: 0.7964 (m) REVERT: A 1971 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7225 (mt-10) REVERT: A 1972 ILE cc_start: 0.8585 (mm) cc_final: 0.8339 (mm) REVERT: A 1974 GLU cc_start: 0.7558 (mm-30) cc_final: 0.7074 (mm-30) REVERT: A 1996 PRO cc_start: 0.8973 (Cg_exo) cc_final: 0.8736 (Cg_endo) REVERT: A 2002 ARG cc_start: 0.7791 (mtt180) cc_final: 0.7314 (tpp80) REVERT: A 2003 GLN cc_start: 0.8109 (tp40) cc_final: 0.7800 (tp40) REVERT: A 2006 PHE cc_start: 0.7699 (t80) cc_final: 0.7439 (t80) REVERT: A 2008 GLU cc_start: 0.7447 (mt-10) cc_final: 0.7165 (mt-10) REVERT: A 2009 GLN cc_start: 0.7555 (tt0) cc_final: 0.7054 (tt0) REVERT: A 2013 GLU cc_start: 0.7401 (tp30) cc_final: 0.6513 (tp30) REVERT: A 2017 ARG cc_start: 0.7812 (mtt-85) cc_final: 0.7281 (mtp85) REVERT: A 2022 HIS cc_start: 0.6518 (t70) cc_final: 0.5687 (t70) REVERT: A 2024 ILE cc_start: 0.8771 (mt) cc_final: 0.8450 (mt) REVERT: A 2026 CYS cc_start: 0.8016 (m) cc_final: 0.6988 (m) REVERT: A 2035 LEU cc_start: 0.7844 (mm) cc_final: 0.7417 (pt) REVERT: A 2068 MET cc_start: 0.4170 (mtt) cc_final: 0.3656 (mtt) REVERT: A 2071 MET cc_start: 0.7373 (mmp) cc_final: 0.7064 (mmm) REVERT: A 2076 GLU cc_start: 0.7364 (mt-10) cc_final: 0.7150 (mt-10) REVERT: A 2102 MET cc_start: 0.7095 (mmp) cc_final: 0.6856 (mmp) REVERT: B 215 HIS cc_start: 0.6791 (t-90) cc_final: 0.5938 (t70) REVERT: B 262 SER cc_start: 0.7973 (t) cc_final: 0.7606 (p) REVERT: B 278 PHE cc_start: 0.7995 (m-80) cc_final: 0.7793 (m-80) REVERT: C 8 ASN cc_start: 0.7312 (t0) cc_final: 0.6766 (t0) REVERT: C 11 TYR cc_start: 0.8088 (t80) cc_final: 0.7438 (t80) REVERT: C 14 LYS cc_start: 0.8215 (mppt) cc_final: 0.7648 (mptt) REVERT: C 19 HIS cc_start: 0.7330 (p90) cc_final: 0.7122 (p-80) REVERT: C 25 ILE cc_start: 0.8598 (mt) cc_final: 0.8113 (tt) REVERT: C 29 GLN cc_start: 0.7482 (mt0) cc_final: 0.7171 (mt0) REVERT: C 56 TYR cc_start: 0.7826 (m-80) cc_final: 0.7357 (m-80) REVERT: C 57 ILE cc_start: 0.8606 (mp) cc_final: 0.8212 (mm) REVERT: C 61 GLN cc_start: 0.8147 (tt0) cc_final: 0.7907 (tt0) REVERT: C 62 LYS cc_start: 0.8668 (mttp) cc_final: 0.8340 (mmmm) REVERT: C 71 GLN cc_start: 0.8295 (tp40) cc_final: 0.8043 (tp-100) REVERT: C 77 TYR cc_start: 0.8403 (t80) cc_final: 0.8031 (t80) REVERT: C 94 ILE cc_start: 0.8366 (mt) cc_final: 0.8055 (mm) REVERT: C 95 ILE cc_start: 0.8098 (tt) cc_final: 0.7414 (tt) REVERT: C 97 GLU cc_start: 0.7442 (mm-30) cc_final: 0.7136 (mm-30) REVERT: C 102 PHE cc_start: 0.8199 (m-80) cc_final: 0.7334 (m-10) REVERT: C 106 GLN cc_start: 0.8103 (mt0) cc_final: 0.7219 (mp10) REVERT: C 111 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7851 (mt-10) REVERT: C 145 CYS cc_start: 0.7715 (p) cc_final: 0.7407 (p) REVERT: C 152 TYR cc_start: 0.7746 (t80) cc_final: 0.7328 (t80) REVERT: C 158 VAL cc_start: 0.8815 (t) cc_final: 0.8493 (p) REVERT: C 164 LYS cc_start: 0.8108 (tptm) cc_final: 0.7891 (tptm) REVERT: C 165 LYS cc_start: 0.8440 (ttpp) cc_final: 0.7682 (ttpp) REVERT: C 167 LYS cc_start: 0.8479 (tptm) cc_final: 0.8126 (tppp) REVERT: C 178 LYS cc_start: 0.8658 (tttm) cc_final: 0.8390 (tttt) REVERT: C 185 LYS cc_start: 0.8033 (mtpp) cc_final: 0.7595 (ttmm) REVERT: C 196 MET cc_start: 0.8125 (mmm) cc_final: 0.7505 (mmm) REVERT: C 205 VAL cc_start: 0.8399 (t) cc_final: 0.8089 (t) REVERT: C 208 ASP cc_start: 0.6766 (m-30) cc_final: 0.6412 (m-30) REVERT: C 218 ARG cc_start: 0.7650 (ttp80) cc_final: 0.7434 (ttp80) REVERT: C 219 ASP cc_start: 0.7801 (m-30) cc_final: 0.7349 (m-30) REVERT: C 221 ASP cc_start: 0.7615 (m-30) cc_final: 0.7378 (m-30) REVERT: C 226 LYS cc_start: 0.7899 (mptt) cc_final: 0.7644 (mptt) REVERT: C 230 ASN cc_start: 0.7220 (t0) cc_final: 0.6701 (t0) REVERT: C 266 GLN cc_start: 0.8283 (tp-100) cc_final: 0.7901 (tp40) REVERT: C 273 GLU cc_start: 0.7974 (mp0) cc_final: 0.7756 (mp0) REVERT: C 279 GLU cc_start: 0.7926 (tp30) cc_final: 0.7500 (tp30) REVERT: C 291 GLU cc_start: 0.7529 (mt-10) cc_final: 0.7151 (mt-10) REVERT: C 308 GLU cc_start: 0.8089 (pm20) cc_final: 0.6715 (pm20) REVERT: C 323 ASN cc_start: 0.8485 (m-40) cc_final: 0.8201 (m110) REVERT: C 346 ASP cc_start: 0.7044 (t0) cc_final: 0.6638 (t0) REVERT: C 361 GLU cc_start: 0.8489 (mm-30) cc_final: 0.7922 (mm-30) REVERT: C 364 LYS cc_start: 0.8777 (ttpt) cc_final: 0.8129 (ttpp) REVERT: C 366 ILE cc_start: 0.8405 (tt) cc_final: 0.8167 (tp) REVERT: C 368 GLU cc_start: 0.8116 (mt-10) cc_final: 0.7542 (mt-10) REVERT: C 394 PHE cc_start: 0.7046 (m-10) cc_final: 0.6779 (m-10) REVERT: D 19 LEU cc_start: 0.8083 (mt) cc_final: 0.7855 (mt) REVERT: D 30 ARG cc_start: 0.8196 (ttm170) cc_final: 0.7651 (ttm170) REVERT: D 91 GLN cc_start: 0.7750 (tp40) cc_final: 0.7493 (tp40) REVERT: D 126 TYR cc_start: 0.8632 (m-80) cc_final: 0.8041 (m-80) REVERT: E 21 VAL cc_start: 0.8236 (t) cc_final: 0.7743 (p) REVERT: E 33 LYS cc_start: 0.8262 (mtmm) cc_final: 0.7833 (mtmm) REVERT: E 42 GLN cc_start: 0.7830 (mm-40) cc_final: 0.7603 (mm110) REVERT: E 46 ARG cc_start: 0.7741 (mtp180) cc_final: 0.7520 (mtp180) REVERT: E 54 GLU cc_start: 0.7812 (mt-10) cc_final: 0.7494 (mt-10) REVERT: E 57 LYS cc_start: 0.8791 (mttt) cc_final: 0.8227 (mtpp) REVERT: E 59 LYS cc_start: 0.8584 (mtmt) cc_final: 0.8167 (mtpp) REVERT: E 64 ARG cc_start: 0.7528 (mmm-85) cc_final: 0.7066 (mmt90) REVERT: E 97 VAL cc_start: 0.8524 (t) cc_final: 0.8111 (m) REVERT: E 110 GLU cc_start: 0.6829 (tp30) cc_final: 0.6589 (tp30) REVERT: E 123 ARG cc_start: 0.7512 (mtp180) cc_final: 0.6961 (mtm-85) REVERT: E 124 ILE cc_start: 0.7770 (tt) cc_final: 0.7557 (pt) REVERT: E 125 LYS cc_start: 0.8209 (mttt) cc_final: 0.7998 (mttt) REVERT: E 128 LYS cc_start: 0.7859 (mmtt) cc_final: 0.7522 (mmtt) REVERT: E 162 LYS cc_start: 0.8089 (ptmt) cc_final: 0.7409 (ptmt) REVERT: E 180 LEU cc_start: 0.8645 (mt) cc_final: 0.8338 (mt) REVERT: E 181 GLN cc_start: 0.7980 (mt0) cc_final: 0.7445 (mt0) REVERT: E 191 ILE cc_start: 0.8447 (pt) cc_final: 0.7849 (mp) REVERT: E 192 TYR cc_start: 0.7510 (t80) cc_final: 0.7308 (t80) REVERT: E 206 CYS cc_start: 0.8239 (t) cc_final: 0.7592 (t) REVERT: E 220 TYR cc_start: 0.7522 (m-80) cc_final: 0.6947 (m-80) REVERT: E 229 HIS cc_start: 0.7193 (t70) cc_final: 0.6794 (t70) REVERT: E 230 LYS cc_start: 0.8176 (mttt) cc_final: 0.7572 (mttt) REVERT: E 231 LYS cc_start: 0.8281 (mttp) cc_final: 0.7964 (mttp) REVERT: E 233 GLU cc_start: 0.6965 (tt0) cc_final: 0.6670 (tt0) REVERT: E 242 ASP cc_start: 0.7106 (m-30) cc_final: 0.6504 (m-30) REVERT: E 244 ASP cc_start: 0.7171 (m-30) cc_final: 0.6720 (m-30) REVERT: E 245 VAL cc_start: 0.8158 (t) cc_final: 0.7785 (p) REVERT: E 263 LEU cc_start: 0.8042 (mt) cc_final: 0.7779 (mt) REVERT: E 264 MET cc_start: 0.6818 (mtm) cc_final: 0.6286 (mtm) REVERT: E 265 LYS cc_start: 0.7807 (mtmm) cc_final: 0.7440 (mtmm) REVERT: E 267 LYS cc_start: 0.7743 (mttp) cc_final: 0.7269 (mttp) REVERT: E 276 ARG cc_start: 0.8197 (mtt90) cc_final: 0.7635 (mtt180) REVERT: E 278 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7288 (mm-30) REVERT: E 284 ASN cc_start: 0.7865 (m-40) cc_final: 0.7490 (m-40) REVERT: E 285 LYS cc_start: 0.8137 (ttmm) cc_final: 0.7695 (ttmm) REVERT: E 288 ASP cc_start: 0.7714 (m-30) cc_final: 0.6815 (m-30) REVERT: E 289 GLN cc_start: 0.7738 (mt0) cc_final: 0.7485 (mt0) REVERT: E 302 ASP cc_start: 0.6776 (t0) cc_final: 0.6488 (t0) REVERT: E 309 ILE cc_start: 0.7994 (tp) cc_final: 0.7487 (tt) REVERT: E 313 THR cc_start: 0.7583 (m) cc_final: 0.7318 (p) REVERT: E 327 VAL cc_start: 0.8224 (t) cc_final: 0.7952 (m) REVERT: E 331 SER cc_start: 0.8283 (t) cc_final: 0.7823 (p) REVERT: E 346 SER cc_start: 0.8477 (m) cc_final: 0.7806 (p) REVERT: E 362 ARG cc_start: 0.7300 (ttt-90) cc_final: 0.6974 (ttt180) REVERT: E 366 TYR cc_start: 0.7062 (m-80) cc_final: 0.6726 (m-80) REVERT: E 371 MET cc_start: 0.7564 (mtt) cc_final: 0.7126 (mtt) REVERT: E 372 LYS cc_start: 0.8711 (mtpt) cc_final: 0.8382 (mtpp) REVERT: E 388 GLU cc_start: 0.7637 (tp30) cc_final: 0.7240 (tp30) REVERT: E 389 GLU cc_start: 0.7660 (tt0) cc_final: 0.7085 (tt0) REVERT: E 393 HIS cc_start: 0.7750 (t70) cc_final: 0.7503 (t-170) REVERT: E 396 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7427 (mt-10) REVERT: E 397 ILE cc_start: 0.8455 (mt) cc_final: 0.7867 (mm) REVERT: E 410 LEU cc_start: 0.8247 (mt) cc_final: 0.8035 (mt) REVERT: E 411 THR cc_start: 0.8452 (p) cc_final: 0.7858 (m) REVERT: E 414 ASN cc_start: 0.7714 (t0) cc_final: 0.7490 (t0) REVERT: E 427 LYS cc_start: 0.8371 (ttpp) cc_final: 0.7658 (ttpp) REVERT: E 428 GLU cc_start: 0.7590 (pt0) cc_final: 0.7331 (pt0) REVERT: E 430 VAL cc_start: 0.8257 (t) cc_final: 0.8011 (p) REVERT: E 431 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7607 (mt-10) REVERT: E 432 GLU cc_start: 0.7778 (tt0) cc_final: 0.7296 (tt0) REVERT: E 445 LYS cc_start: 0.8226 (ttmm) cc_final: 0.7936 (ttmm) REVERT: F 22 ILE cc_start: 0.8130 (mt) cc_final: 0.7677 (mp) REVERT: F 35 ASP cc_start: 0.7810 (m-30) cc_final: 0.7533 (m-30) REVERT: F 40 ARG cc_start: 0.7713 (mtt90) cc_final: 0.7492 (mtm-85) REVERT: F 61 GLU cc_start: 0.7529 (mm-30) cc_final: 0.7203 (mm-30) REVERT: F 67 LYS cc_start: 0.8023 (tttp) cc_final: 0.7528 (tttp) REVERT: F 68 ILE cc_start: 0.8023 (mm) cc_final: 0.7766 (mm) REVERT: F 78 GLN cc_start: 0.7763 (mt0) cc_final: 0.7444 (mt0) REVERT: F 83 LYS cc_start: 0.7538 (mtmm) cc_final: 0.7079 (mttp) REVERT: F 88 MET cc_start: 0.7629 (mmm) cc_final: 0.7391 (mmm) REVERT: F 106 SER cc_start: 0.8442 (m) cc_final: 0.7232 (t) REVERT: F 115 LYS cc_start: 0.8047 (mtmt) cc_final: 0.7656 (mtmm) REVERT: F 132 LYS cc_start: 0.7822 (ttmm) cc_final: 0.7540 (ttmm) REVERT: F 133 GLU cc_start: 0.6768 (pt0) cc_final: 0.6371 (pt0) REVERT: F 144 GLU cc_start: 0.7110 (tt0) cc_final: 0.6770 (tt0) REVERT: F 160 LYS cc_start: 0.7168 (ttpt) cc_final: 0.6922 (ttpt) REVERT: F 165 THR cc_start: 0.8263 (p) cc_final: 0.7607 (t) REVERT: F 178 MET cc_start: 0.7732 (tpp) cc_final: 0.7272 (tpp) REVERT: F 180 GLU cc_start: 0.8022 (mm-30) cc_final: 0.7560 (mm-30) REVERT: F 202 ILE cc_start: 0.8339 (mt) cc_final: 0.7815 (pt) REVERT: F 216 ASP cc_start: 0.7512 (m-30) cc_final: 0.7164 (m-30) REVERT: F 224 PHE cc_start: 0.7300 (m-80) cc_final: 0.7050 (m-80) REVERT: F 238 VAL cc_start: 0.8298 (t) cc_final: 0.8086 (p) REVERT: F 241 THR cc_start: 0.8357 (m) cc_final: 0.7975 (t) REVERT: F 282 GLU cc_start: 0.7494 (mt-10) cc_final: 0.7061 (mt-10) REVERT: F 286 GLU cc_start: 0.7012 (mt-10) cc_final: 0.6743 (mt-10) REVERT: F 291 ILE cc_start: 0.8567 (mt) cc_final: 0.8300 (mm) REVERT: F 300 GLU cc_start: 0.7661 (mm-30) cc_final: 0.7072 (mm-30) REVERT: F 307 GLU cc_start: 0.7530 (mt-10) cc_final: 0.7218 (mt-10) REVERT: F 314 ARG cc_start: 0.6793 (mmt180) cc_final: 0.6421 (mmt180) REVERT: F 352 ASP cc_start: 0.7494 (m-30) cc_final: 0.7243 (m-30) REVERT: F 365 LYS cc_start: 0.8692 (pttt) cc_final: 0.8248 (pttt) REVERT: F 370 ILE cc_start: 0.8424 (mt) cc_final: 0.8072 (mm) REVERT: F 374 ARG cc_start: 0.8160 (mmm160) cc_final: 0.7923 (mmm160) REVERT: F 387 TYR cc_start: 0.8602 (m-80) cc_final: 0.8301 (m-80) REVERT: F 404 GLN cc_start: 0.7887 (mt0) cc_final: 0.7530 (mt0) REVERT: F 411 LEU cc_start: 0.7774 (mt) cc_final: 0.7451 (mt) REVERT: F 415 LYS cc_start: 0.8674 (tptt) cc_final: 0.8082 (ttmm) REVERT: F 422 GLN cc_start: 0.7813 (mm-40) cc_final: 0.7499 (mm110) REVERT: F 441 GLN cc_start: 0.7647 (mm-40) cc_final: 0.7141 (mm-40) REVERT: F 442 TYR cc_start: 0.7656 (m-80) cc_final: 0.7297 (m-80) REVERT: F 445 GLU cc_start: 0.7190 (mm-30) cc_final: 0.6935 (mm-30) REVERT: G 17 SER cc_start: 0.7972 (p) cc_final: 0.7650 (p) REVERT: G 21 VAL cc_start: 0.8118 (t) cc_final: 0.7726 (p) REVERT: G 33 LYS cc_start: 0.7727 (mtmt) cc_final: 0.7308 (mtmt) REVERT: G 57 LYS cc_start: 0.8448 (mttt) cc_final: 0.8129 (mtpp) REVERT: G 59 LYS cc_start: 0.8172 (mtmm) cc_final: 0.7804 (mtpt) REVERT: G 60 LYS cc_start: 0.7752 (ptmt) cc_final: 0.7258 (ptmt) REVERT: G 61 MET cc_start: 0.7552 (mmt) cc_final: 0.7219 (mmm) REVERT: G 86 GLU cc_start: 0.7800 (mm-30) cc_final: 0.7386 (mm-30) REVERT: G 90 LYS cc_start: 0.8404 (tptm) cc_final: 0.7984 (tppt) REVERT: G 105 GLU cc_start: 0.7032 (mt-10) cc_final: 0.6552 (mt-10) REVERT: G 113 MET cc_start: 0.6959 (tpt) cc_final: 0.6524 (tpt) REVERT: G 125 LYS cc_start: 0.8095 (mtmt) cc_final: 0.7643 (mtmt) REVERT: G 128 LYS cc_start: 0.7976 (tttt) cc_final: 0.6875 (tttt) REVERT: G 135 VAL cc_start: 0.8479 (t) cc_final: 0.8266 (m) REVERT: G 139 THR cc_start: 0.8230 (m) cc_final: 0.7808 (p) REVERT: G 147 MET cc_start: 0.5191 (mtp) cc_final: 0.4937 (mtp) REVERT: G 159 ILE cc_start: 0.8526 (mt) cc_final: 0.8302 (mm) REVERT: G 165 LYS cc_start: 0.7574 (pttp) cc_final: 0.7034 (pttp) REVERT: G 168 LYS cc_start: 0.7960 (tttm) cc_final: 0.7749 (tttm) REVERT: G 176 ILE cc_start: 0.8398 (mt) cc_final: 0.8164 (mm) REVERT: G 193 ILE cc_start: 0.8540 (mt) cc_final: 0.8167 (mm) REVERT: G 205 ARG cc_start: 0.6573 (tmt-80) cc_final: 0.5783 (tmt-80) REVERT: G 232 LYS cc_start: 0.7674 (mttt) cc_final: 0.7357 (mttm) REVERT: G 234 ILE cc_start: 0.8717 (mt) cc_final: 0.8384 (mm) REVERT: G 242 ASP cc_start: 0.7416 (m-30) cc_final: 0.7039 (m-30) REVERT: G 254 GLN cc_start: 0.7099 (mm-40) cc_final: 0.6602 (mm-40) REVERT: G 259 MET cc_start: 0.7760 (mmt) cc_final: 0.7536 (mmt) REVERT: G 260 MET cc_start: 0.7996 (mmt) cc_final: 0.7624 (mmt) REVERT: G 265 LYS cc_start: 0.7731 (ttpt) cc_final: 0.7303 (ttpt) REVERT: G 267 LYS cc_start: 0.8005 (tttp) cc_final: 0.7623 (tttp) REVERT: G 272 THR cc_start: 0.7970 (p) cc_final: 0.7742 (t) REVERT: G 274 LYS cc_start: 0.8117 (tttp) cc_final: 0.7283 (ttmm) REVERT: G 278 GLU cc_start: 0.7780 (mt-10) cc_final: 0.7389 (mt-10) REVERT: G 280 ASN cc_start: 0.8504 (m110) cc_final: 0.7985 (m110) REVERT: G 284 ASN cc_start: 0.7493 (m-40) cc_final: 0.7123 (m110) REVERT: G 288 ASP cc_start: 0.7637 (m-30) cc_final: 0.7423 (m-30) REVERT: G 331 SER cc_start: 0.8733 (t) cc_final: 0.8188 (p) REVERT: G 336 CYS cc_start: 0.6943 (t) cc_final: 0.6572 (t) REVERT: G 339 ARG cc_start: 0.7561 (mtp85) cc_final: 0.6969 (mtp-110) REVERT: G 359 MET cc_start: 0.7568 (mtm) cc_final: 0.7321 (mtm) REVERT: G 362 ARG cc_start: 0.7509 (ttp80) cc_final: 0.6986 (ttp80) REVERT: G 372 LYS cc_start: 0.8383 (ttmt) cc_final: 0.8144 (mtpt) REVERT: G 382 GLU cc_start: 0.7269 (mt-10) cc_final: 0.6845 (mt-10) REVERT: G 384 ILE cc_start: 0.8223 (mt) cc_final: 0.7813 (mt) REVERT: G 392 ASN cc_start: 0.7825 (m-40) cc_final: 0.7357 (t0) REVERT: G 393 HIS cc_start: 0.7608 (t70) cc_final: 0.7205 (t70) REVERT: G 396 GLU cc_start: 0.7346 (mt-10) cc_final: 0.7012 (mt-10) REVERT: G 414 ASN cc_start: 0.7839 (t0) cc_final: 0.7579 (t0) REVERT: G 427 LYS cc_start: 0.8304 (tttp) cc_final: 0.7649 (tptp) REVERT: G 431 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7588 (mt-10) REVERT: G 435 GLU cc_start: 0.7877 (tt0) cc_final: 0.7636 (tt0) REVERT: G 445 LYS cc_start: 0.8026 (mttm) cc_final: 0.7630 (mttm) REVERT: G 450 GLN cc_start: 0.7404 (mp-120) cc_final: 0.7180 (mp-120) REVERT: H 21 ARG cc_start: 0.7610 (mtm-85) cc_final: 0.7325 (mtm180) REVERT: H 22 ILE cc_start: 0.7793 (mt) cc_final: 0.7335 (mm) REVERT: H 26 SER cc_start: 0.7520 (m) cc_final: 0.6891 (p) REVERT: H 29 ARG cc_start: 0.7076 (mpt90) cc_final: 0.6821 (mpt180) REVERT: H 60 LEU cc_start: 0.7939 (tp) cc_final: 0.7531 (tt) REVERT: H 94 LEU cc_start: 0.8138 (tp) cc_final: 0.7910 (tp) REVERT: H 115 LYS cc_start: 0.8318 (mtmm) cc_final: 0.8101 (mtmm) REVERT: H 117 GLU cc_start: 0.6979 (tp30) cc_final: 0.5963 (tp30) REVERT: H 125 ARG cc_start: 0.7563 (mtm-85) cc_final: 0.7247 (ttp80) REVERT: H 126 SER cc_start: 0.8550 (m) cc_final: 0.8345 (m) REVERT: H 133 GLU cc_start: 0.7540 (tt0) cc_final: 0.7126 (mt-10) REVERT: H 137 ILE cc_start: 0.8514 (pt) cc_final: 0.7808 (pt) REVERT: H 160 LYS cc_start: 0.7981 (mttt) cc_final: 0.7702 (mttt) REVERT: H 161 LEU cc_start: 0.8527 (tt) cc_final: 0.8264 (tt) REVERT: H 163 LEU cc_start: 0.7961 (mt) cc_final: 0.7714 (mt) REVERT: H 164 LYS cc_start: 0.7925 (ptmt) cc_final: 0.7674 (ptmt) REVERT: H 167 GLU cc_start: 0.7169 (mt-10) cc_final: 0.6902 (mt-10) REVERT: H 168 MET cc_start: 0.6571 (ttm) cc_final: 0.5608 (ttm) REVERT: H 169 GLU cc_start: 0.7530 (tt0) cc_final: 0.6636 (tt0) REVERT: H 177 LYS cc_start: 0.8129 (ptpt) cc_final: 0.7805 (ptpt) REVERT: H 178 MET cc_start: 0.7360 (mmt) cc_final: 0.7154 (mmt) REVERT: H 186 LYS cc_start: 0.8037 (ttpt) cc_final: 0.7061 (ttpt) REVERT: H 191 ASP cc_start: 0.7766 (m-30) cc_final: 0.7539 (m-30) REVERT: H 197 LYS cc_start: 0.8532 (mtpt) cc_final: 0.7843 (mtpt) REVERT: H 199 THR cc_start: 0.8505 (p) cc_final: 0.8081 (t) REVERT: H 201 LYS cc_start: 0.8050 (ptmt) cc_final: 0.7709 (ptmt) REVERT: H 207 ARG cc_start: 0.7385 (ptp-170) cc_final: 0.6403 (mtp180) REVERT: H 209 PHE cc_start: 0.8055 (t80) cc_final: 0.7840 (t80) REVERT: H 216 ASP cc_start: 0.7915 (m-30) cc_final: 0.7607 (m-30) REVERT: H 220 SER cc_start: 0.8131 (p) cc_final: 0.7757 (t) REVERT: H 231 GLU cc_start: 0.6716 (tt0) cc_final: 0.6296 (tt0) REVERT: H 232 LEU cc_start: 0.8330 (mt) cc_final: 0.7043 (mt) REVERT: H 234 LYS cc_start: 0.8147 (mttp) cc_final: 0.7566 (mttp) REVERT: H 236 LYS cc_start: 0.8423 (ttpt) cc_final: 0.8007 (ttpp) REVERT: H 238 VAL cc_start: 0.8529 (t) cc_final: 0.8085 (p) REVERT: H 269 LYS cc_start: 0.7634 (mtpt) cc_final: 0.7139 (mtpt) REVERT: H 274 GLU cc_start: 0.7275 (mt-10) cc_final: 0.7045 (mt-10) REVERT: H 279 LYS cc_start: 0.8341 (tppt) cc_final: 0.7917 (tppt) REVERT: H 282 GLU cc_start: 0.7259 (tt0) cc_final: 0.6937 (tt0) REVERT: H 285 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7563 (mt-10) REVERT: H 303 MET cc_start: 0.7571 (mmp) cc_final: 0.7212 (mmm) REVERT: H 329 ASN cc_start: 0.8172 (p0) cc_final: 0.7806 (p0) REVERT: H 342 SER cc_start: 0.7508 (m) cc_final: 0.7260 (m) REVERT: H 368 LYS cc_start: 0.8273 (ttmt) cc_final: 0.8038 (ttmm) REVERT: H 371 LEU cc_start: 0.8340 (mt) cc_final: 0.8120 (mt) REVERT: H 376 GLU cc_start: 0.7365 (tp30) cc_final: 0.6969 (tp30) REVERT: H 377 GLU cc_start: 0.6972 (tp30) cc_final: 0.6684 (tp30) REVERT: H 380 VAL cc_start: 0.7949 (t) cc_final: 0.7597 (p) REVERT: H 391 THR cc_start: 0.8373 (m) cc_final: 0.8122 (p) REVERT: H 414 ARG cc_start: 0.7871 (mtp-110) cc_final: 0.7549 (mtp-110) REVERT: H 415 LYS cc_start: 0.8649 (tptt) cc_final: 0.8443 (tptt) REVERT: H 416 ARG cc_start: 0.8184 (ptt90) cc_final: 0.7969 (ttp-170) REVERT: H 420 GLU cc_start: 0.7420 (tt0) cc_final: 0.6914 (tt0) REVERT: H 421 VAL cc_start: 0.8218 (t) cc_final: 0.7998 (t) REVERT: H 427 LYS cc_start: 0.7859 (mmtp) cc_final: 0.7616 (mtpp) REVERT: H 441 GLN cc_start: 0.8023 (mt0) cc_final: 0.7741 (mt0) REVERT: H 443 MET cc_start: 0.7661 (ttm) cc_final: 0.7292 (ttm) REVERT: I 17 SER cc_start: 0.8018 (m) cc_final: 0.7374 (t) REVERT: I 57 LYS cc_start: 0.8415 (mttm) cc_final: 0.7878 (ttmm) REVERT: I 61 MET cc_start: 0.7565 (mmm) cc_final: 0.7355 (mmm) REVERT: I 76 LYS cc_start: 0.7658 (mtmm) cc_final: 0.7236 (mtmm) REVERT: I 94 CYS cc_start: 0.8255 (t) cc_final: 0.7888 (t) REVERT: I 100 GLU cc_start: 0.7395 (mt-10) cc_final: 0.7003 (mt-10) REVERT: I 114 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6909 (mt-10) REVERT: I 123 ARG cc_start: 0.7439 (ttm110) cc_final: 0.6735 (ttm-80) REVERT: I 126 GLU cc_start: 0.7029 (tt0) cc_final: 0.6362 (tt0) REVERT: I 130 VAL cc_start: 0.8688 (t) cc_final: 0.8338 (p) REVERT: I 131 TYR cc_start: 0.8247 (m-80) cc_final: 0.8041 (m-80) REVERT: I 137 GLU cc_start: 0.7502 (tt0) cc_final: 0.7155 (tt0) REVERT: I 162 LYS cc_start: 0.7855 (ttpt) cc_final: 0.7357 (ttpt) REVERT: I 170 LEU cc_start: 0.7959 (mt) cc_final: 0.7630 (mt) REVERT: I 171 LYS cc_start: 0.7955 (ttmt) cc_final: 0.7300 (ttmm) REVERT: I 173 ASP cc_start: 0.8364 (t0) cc_final: 0.8130 (t0) REVERT: I 175 SER cc_start: 0.8827 (m) cc_final: 0.8359 (t) REVERT: I 177 PHE cc_start: 0.8110 (t80) cc_final: 0.7826 (t80) REVERT: I 178 GLU cc_start: 0.7275 (mt-10) cc_final: 0.7015 (mt-10) REVERT: I 182 LYS cc_start: 0.8145 (mttm) cc_final: 0.7858 (mttm) REVERT: I 183 GLU cc_start: 0.7775 (mm-30) cc_final: 0.7378 (mm-30) REVERT: I 186 GLU cc_start: 0.7455 (mm-30) cc_final: 0.7185 (mm-30) REVERT: I 201 LYS cc_start: 0.7365 (ttmt) cc_final: 0.7123 (ttmt) REVERT: I 212 GLU cc_start: 0.7783 (pt0) cc_final: 0.7578 (pt0) REVERT: I 214 ASP cc_start: 0.7315 (m-30) cc_final: 0.7024 (m-30) REVERT: I 215 LEU cc_start: 0.8420 (tp) cc_final: 0.7742 (mt) REVERT: I 216 GLU cc_start: 0.7173 (tt0) cc_final: 0.6263 (tt0) REVERT: I 220 TYR cc_start: 0.7697 (m-80) cc_final: 0.7264 (m-80) REVERT: I 227 ASP cc_start: 0.8136 (t0) cc_final: 0.7850 (t0) REVERT: I 231 LYS cc_start: 0.8297 (mttt) cc_final: 0.7940 (mttt) REVERT: I 233 GLU cc_start: 0.7659 (tt0) cc_final: 0.7324 (tt0) REVERT: I 244 ASP cc_start: 0.7211 (m-30) cc_final: 0.6882 (m-30) REVERT: I 259 MET cc_start: 0.7991 (mtp) cc_final: 0.6694 (mtp) REVERT: I 260 MET cc_start: 0.8090 (mtp) cc_final: 0.7252 (mtp) REVERT: I 262 GLN cc_start: 0.8081 (mt0) cc_final: 0.7497 (mt0) REVERT: I 267 LYS cc_start: 0.7468 (ttpp) cc_final: 0.7142 (ttpp) REVERT: I 274 LYS cc_start: 0.8312 (tptt) cc_final: 0.7411 (mtpp) REVERT: I 278 GLU cc_start: 0.7662 (mm-30) cc_final: 0.6801 (mm-30) REVERT: I 280 ASN cc_start: 0.8698 (m-40) cc_final: 0.8076 (t0) REVERT: I 303 GLU cc_start: 0.7275 (mm-30) cc_final: 0.6983 (mm-30) REVERT: I 316 HIS cc_start: 0.7502 (m170) cc_final: 0.7063 (m170) REVERT: I 317 ARG cc_start: 0.8341 (ttt-90) cc_final: 0.8067 (ttt-90) REVERT: I 335 ASN cc_start: 0.7183 (t0) cc_final: 0.6364 (t0) REVERT: I 344 ILE cc_start: 0.8213 (mt) cc_final: 0.8009 (mt) REVERT: I 353 ASP cc_start: 0.7130 (m-30) cc_final: 0.6626 (m-30) REVERT: I 359 MET cc_start: 0.6927 (mtm) cc_final: 0.6378 (mtm) REVERT: I 364 MET cc_start: 0.7179 (mtp) cc_final: 0.6905 (mtp) REVERT: I 372 LYS cc_start: 0.8073 (mtpt) cc_final: 0.7824 (mtpp) REVERT: I 374 ILE cc_start: 0.7786 (mt) cc_final: 0.7437 (mm) REVERT: I 389 GLU cc_start: 0.7353 (pt0) cc_final: 0.7113 (pt0) REVERT: I 392 ASN cc_start: 0.8311 (m-40) cc_final: 0.7810 (m-40) REVERT: I 404 ARG cc_start: 0.7409 (mtt90) cc_final: 0.6674 (ttm-80) REVERT: I 406 SER cc_start: 0.8793 (m) cc_final: 0.8527 (p) REVERT: I 427 LYS cc_start: 0.8188 (tttt) cc_final: 0.7925 (tttt) REVERT: I 428 GLU cc_start: 0.7898 (pt0) cc_final: 0.7616 (pt0) REVERT: I 438 TYR cc_start: 0.7670 (m-80) cc_final: 0.7151 (m-80) REVERT: I 446 ILE cc_start: 0.8284 (mt) cc_final: 0.7968 (mm) REVERT: I 455 MET cc_start: 0.5167 (mmm) cc_final: 0.4768 (mmm) REVERT: J 18 ARG cc_start: 0.7508 (mtp85) cc_final: 0.6951 (mtp85) REVERT: J 20 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7389 (mt-10) REVERT: J 46 MET cc_start: 0.7477 (mmt) cc_final: 0.6733 (mmt) REVERT: J 62 MET cc_start: 0.7802 (ttt) cc_final: 0.7586 (ttp) REVERT: J 65 GLU cc_start: 0.7193 (tt0) cc_final: 0.6874 (tt0) REVERT: J 67 LYS cc_start: 0.7737 (mttp) cc_final: 0.7088 (mttp) REVERT: J 68 ILE cc_start: 0.7616 (mm) cc_final: 0.7351 (mm) REVERT: J 71 ARG cc_start: 0.7225 (mmt180) cc_final: 0.6992 (mtp85) REVERT: J 86 ILE cc_start: 0.7596 (mm) cc_final: 0.7390 (mm) REVERT: J 88 MET cc_start: 0.7233 (mmp) cc_final: 0.6952 (mmm) REVERT: J 106 SER cc_start: 0.8344 (m) cc_final: 0.8086 (p) REVERT: J 115 LYS cc_start: 0.8127 (mtmt) cc_final: 0.7782 (mtpt) REVERT: J 117 GLU cc_start: 0.7585 (tp30) cc_final: 0.7076 (tp30) REVERT: J 130 ARG cc_start: 0.7540 (ttm170) cc_final: 0.7160 (ttm-80) REVERT: J 132 LYS cc_start: 0.7872 (mttp) cc_final: 0.7619 (mttp) REVERT: J 137 ILE cc_start: 0.8455 (mm) cc_final: 0.8101 (mp) REVERT: J 139 GLU cc_start: 0.7135 (tt0) cc_final: 0.6655 (tt0) REVERT: J 160 LYS cc_start: 0.7272 (mppt) cc_final: 0.6992 (mppt) REVERT: J 163 LEU cc_start: 0.8084 (mt) cc_final: 0.7804 (mm) REVERT: J 164 LYS cc_start: 0.8480 (ptmt) cc_final: 0.7990 (ptmt) REVERT: J 168 MET cc_start: 0.6646 (ptm) cc_final: 0.6279 (ptm) REVERT: J 172 TYR cc_start: 0.7881 (m-80) cc_final: 0.7536 (m-80) REVERT: J 178 MET cc_start: 0.7854 (tpp) cc_final: 0.7129 (tpp) REVERT: J 179 ILE cc_start: 0.8379 (mt) cc_final: 0.8141 (mt) REVERT: J 186 LYS cc_start: 0.8183 (tttt) cc_final: 0.7650 (tttt) REVERT: J 188 GLN cc_start: 0.7627 (pt0) cc_final: 0.7278 (pt0) REVERT: J 192 VAL cc_start: 0.7674 (t) cc_final: 0.7133 (p) REVERT: J 204 LYS cc_start: 0.7687 (mtmm) cc_final: 0.7164 (mtmm) REVERT: J 231 GLU cc_start: 0.7048 (mm-30) cc_final: 0.6692 (mm-30) REVERT: J 232 LEU cc_start: 0.8390 (tp) cc_final: 0.7982 (tp) REVERT: J 234 LYS cc_start: 0.7653 (mtpt) cc_final: 0.7402 (mtpp) REVERT: J 236 LYS cc_start: 0.8224 (mtpt) cc_final: 0.7934 (mtpt) REVERT: J 239 VAL cc_start: 0.8535 (t) cc_final: 0.8334 (p) REVERT: J 241 THR cc_start: 0.7937 (m) cc_final: 0.7640 (t) REVERT: J 248 ASP cc_start: 0.7190 (m-30) cc_final: 0.6919 (m-30) REVERT: J 251 ASN cc_start: 0.8140 (m-40) cc_final: 0.7812 (m110) REVERT: J 253 ARG cc_start: 0.8148 (ptt-90) cc_final: 0.7838 (ptt180) REVERT: J 279 LYS cc_start: 0.7925 (tppt) cc_final: 0.7353 (tppt) REVERT: J 285 GLU cc_start: 0.7188 (mm-30) cc_final: 0.6862 (mm-30) REVERT: J 303 MET cc_start: 0.7922 (mmp) cc_final: 0.6892 (mmp) REVERT: J 317 GLU cc_start: 0.7176 (mt-10) cc_final: 0.6969 (mt-10) REVERT: J 329 ASN cc_start: 0.7616 (p0) cc_final: 0.6867 (p0) REVERT: J 332 ILE cc_start: 0.8213 (mm) cc_final: 0.7981 (mm) REVERT: J 346 ILE cc_start: 0.7394 (mt) cc_final: 0.7126 (tt) REVERT: J 352 ASP cc_start: 0.7605 (m-30) cc_final: 0.7252 (m-30) REVERT: J 353 ARG cc_start: 0.7439 (mtt-85) cc_final: 0.7063 (mtt-85) REVERT: J 365 LYS cc_start: 0.7961 (ttpp) cc_final: 0.7529 (ttpp) REVERT: J 368 LYS cc_start: 0.8331 (ttmt) cc_final: 0.7985 (ttmm) REVERT: J 369 GLN cc_start: 0.7652 (tp-100) cc_final: 0.7375 (tp-100) REVERT: J 370 ILE cc_start: 0.7983 (mt) cc_final: 0.7750 (mt) REVERT: J 384 GLU cc_start: 0.7586 (mm-30) cc_final: 0.7199 (mm-30) REVERT: J 392 ARG cc_start: 0.7571 (ptt90) cc_final: 0.7185 (ptt90) REVERT: J 403 ILE cc_start: 0.8251 (mt) cc_final: 0.7955 (mm) REVERT: J 407 THR cc_start: 0.8073 (p) cc_final: 0.7727 (p) REVERT: J 410 SER cc_start: 0.8599 (t) cc_final: 0.8171 (p) REVERT: J 415 LYS cc_start: 0.8649 (tptt) cc_final: 0.7324 (ttmm) REVERT: J 416 ARG cc_start: 0.7950 (ptt90) cc_final: 0.7361 (ptt-90) REVERT: J 420 GLU cc_start: 0.7406 (tt0) cc_final: 0.6668 (tt0) REVERT: J 421 VAL cc_start: 0.8311 (t) cc_final: 0.8049 (t) REVERT: J 422 GLN cc_start: 0.8103 (mm-40) cc_final: 0.6842 (mm-40) REVERT: J 426 ILE cc_start: 0.8103 (mt) cc_final: 0.7811 (mm) REVERT: J 427 LYS cc_start: 0.8085 (mttm) cc_final: 0.7691 (mttm) REVERT: J 441 GLN cc_start: 0.7545 (mt0) cc_final: 0.7158 (mt0) REVERT: J 442 TYR cc_start: 0.7360 (m-80) cc_final: 0.6639 (m-10) REVERT: J 445 GLU cc_start: 0.7265 (mt-10) cc_final: 0.7049 (mt-10) REVERT: Q 23 LEU cc_start: 0.6810 (mt) cc_final: 0.6582 (mt) REVERT: Q 39 TYR cc_start: 0.6546 (m-80) cc_final: 0.5959 (m-80) REVERT: Q 65 LEU cc_start: 0.8197 (mt) cc_final: 0.7974 (mp) REVERT: Q 68 ASN cc_start: 0.7964 (m-40) cc_final: 0.7658 (m-40) REVERT: Q 90 ASP cc_start: 0.7416 (t0) cc_final: 0.7057 (t0) REVERT: R 49 HIS cc_start: 0.7762 (m170) cc_final: 0.7500 (m170) REVERT: R 59 MET cc_start: 0.6826 (tpp) cc_final: 0.6517 (tpp) REVERT: R 60 SER cc_start: 0.8640 (t) cc_final: 0.8404 (p) REVERT: R 68 ASP cc_start: 0.8284 (t0) cc_final: 0.7957 (t0) REVERT: R 72 ARG cc_start: 0.7415 (mtt180) cc_final: 0.7047 (mtt180) REVERT: T 62 MET cc_start: 0.7595 (tpt) cc_final: 0.7334 (tpt) REVERT: T 68 ASP cc_start: 0.8070 (t0) cc_final: 0.7639 (t0) REVERT: T 70 PHE cc_start: 0.7066 (t80) cc_final: 0.6838 (t80) REVERT: T 83 TYR cc_start: 0.7070 (m-80) cc_final: 0.6691 (m-80) REVERT: T 106 LEU cc_start: 0.8404 (mt) cc_final: 0.8200 (mt) REVERT: U 72 ARG cc_start: 0.8237 (mtp85) cc_final: 0.7767 (mmm-85) REVERT: U 74 ILE cc_start: 0.8703 (mt) cc_final: 0.8361 (tp) REVERT: V 62 LEU cc_start: 0.7027 (mt) cc_final: 0.6804 (mt) REVERT: V 93 GLN cc_start: 0.7611 (tm-30) cc_final: 0.7377 (tm-30) outliers start: 2 outliers final: 0 residues processed: 1544 average time/residue: 0.3040 time to fit residues: 723.2753 Evaluate side-chains 1451 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1451 time to evaluate : 1.552 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 441 optimal weight: 4.9990 chunk 3 optimal weight: 7.9990 chunk 189 optimal weight: 1.9990 chunk 345 optimal weight: 0.7980 chunk 425 optimal weight: 1.9990 chunk 387 optimal weight: 1.9990 chunk 358 optimal weight: 0.8980 chunk 280 optimal weight: 1.9990 chunk 363 optimal weight: 0.8980 chunk 151 optimal weight: 3.9990 chunk 415 optimal weight: 0.7980 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 939 GLN C 101 ASN C 110 ASN C 126 ASN D 113 GLN ** E 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 241 HIS E 247 ASN E 316 HIS E 392 ASN F 245 HIS F 277 ASN G 236 GLN ** G 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 408 GLN ** H 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 ASN I 44 ASN ** I 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 229 HIS I 236 GLN I 247 ASN ** I 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 44 GLN ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 404 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.153590 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.115482 restraints weight = 75181.513| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.119074 restraints weight = 33991.046| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3454 r_free = 0.3454 target = 0.121338 restraints weight = 18468.923| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3476 r_free = 0.3476 target = 0.122815 restraints weight = 11504.158| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3490 r_free = 0.3490 target = 0.123757 restraints weight = 8081.995| |-----------------------------------------------------------------------------| r_work (final): 0.3445 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6891 moved from start: 0.2221 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.093 42288 Z= 0.180 Angle : 0.554 10.370 58418 Z= 0.298 Chirality : 0.041 0.200 6683 Planarity : 0.004 0.050 6399 Dihedral : 22.562 168.411 8216 Min Nonbonded Distance : 1.877 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 0.03 % Allowed : 1.68 % Favored : 98.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.69 (0.13), residues: 4328 helix: 1.79 (0.11), residues: 2137 sheet: 0.75 (0.20), residues: 654 loop : 0.48 (0.16), residues: 1537 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG X 40 TYR 0.025 0.002 TYR E 405 PHE 0.021 0.001 PHE E 312 TRP 0.008 0.001 TRP A2015 HIS 0.007 0.001 HIS H 240 Details of bonding type rmsd covalent geometry : bond 0.00365 (42280) covalent geometry : angle 0.55285 (58409) hydrogen bonds : bond 0.04151 ( 2039) hydrogen bonds : angle 3.83519 ( 5511) metal coordination : bond 0.00798 ( 8) metal coordination : angle 3.25560 ( 9) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1542 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1541 time to evaluate : 1.448 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 921 ILE cc_start: 0.7916 (mt) cc_final: 0.7583 (mm) REVERT: A 934 ASP cc_start: 0.7531 (m-30) cc_final: 0.7185 (m-30) REVERT: A 935 VAL cc_start: 0.8668 (t) cc_final: 0.8222 (p) REVERT: A 939 GLN cc_start: 0.7612 (mp10) cc_final: 0.7301 (mp10) REVERT: A 957 ARG cc_start: 0.8314 (mmm160) cc_final: 0.7759 (ttm-80) REVERT: A 972 ARG cc_start: 0.7657 (ttp80) cc_final: 0.7032 (ttp80) REVERT: A 974 LEU cc_start: 0.8765 (tp) cc_final: 0.8409 (mt) REVERT: A 1886 LEU cc_start: 0.8393 (mt) cc_final: 0.8185 (mt) REVERT: A 1891 GLU cc_start: 0.6906 (tm-30) cc_final: 0.6212 (tm-30) REVERT: A 1892 LYS cc_start: 0.8384 (ttmm) cc_final: 0.8036 (ttmt) REVERT: A 1893 ARG cc_start: 0.8135 (mtt180) cc_final: 0.7580 (ttm110) REVERT: A 1894 LYS cc_start: 0.8318 (ptpp) cc_final: 0.7877 (ptpp) REVERT: A 1899 GLU cc_start: 0.7361 (mt-10) cc_final: 0.7089 (mt-10) REVERT: A 1902 GLU cc_start: 0.7398 (tp30) cc_final: 0.7009 (tp30) REVERT: A 1903 ARG cc_start: 0.7819 (ttm110) cc_final: 0.7374 (ttm170) REVERT: A 1906 GLN cc_start: 0.7737 (tp40) cc_final: 0.7329 (tp40) REVERT: A 1922 VAL cc_start: 0.8040 (t) cc_final: 0.7352 (t) REVERT: A 1923 LEU cc_start: 0.7561 (mt) cc_final: 0.7194 (mt) REVERT: A 1924 ASP cc_start: 0.7176 (m-30) cc_final: 0.6754 (m-30) REVERT: A 1926 CYS cc_start: 0.8003 (m) cc_final: 0.7505 (m) REVERT: A 1934 SER cc_start: 0.7657 (m) cc_final: 0.7425 (p) REVERT: A 1948 PHE cc_start: 0.8002 (t80) cc_final: 0.6842 (t80) REVERT: A 1949 TRP cc_start: 0.8118 (m100) cc_final: 0.7170 (m100) REVERT: A 1956 HIS cc_start: 0.7222 (t70) cc_final: 0.6885 (t70) REVERT: A 1964 GLN cc_start: 0.7972 (mt0) cc_final: 0.7705 (mt0) REVERT: A 1965 ARG cc_start: 0.8573 (mmt180) cc_final: 0.7953 (mtp85) REVERT: A 1966 LEU cc_start: 0.8487 (mt) cc_final: 0.8047 (mt) REVERT: A 1969 LEU cc_start: 0.8274 (mt) cc_final: 0.7952 (mt) REVERT: A 1971 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7225 (mt-10) REVERT: A 1972 ILE cc_start: 0.8574 (mm) cc_final: 0.8349 (mm) REVERT: A 1974 GLU cc_start: 0.7502 (mm-30) cc_final: 0.6990 (mm-30) REVERT: A 1975 ARG cc_start: 0.8047 (mpt180) cc_final: 0.7823 (mpt180) REVERT: A 1978 PHE cc_start: 0.7767 (p90) cc_final: 0.7492 (p90) REVERT: A 2002 ARG cc_start: 0.7723 (mtt180) cc_final: 0.7140 (tpp80) REVERT: A 2003 GLN cc_start: 0.8068 (tp40) cc_final: 0.7753 (tp40) REVERT: A 2006 PHE cc_start: 0.7702 (t80) cc_final: 0.7469 (t80) REVERT: A 2009 GLN cc_start: 0.7625 (tt0) cc_final: 0.7055 (tt0) REVERT: A 2013 GLU cc_start: 0.7420 (tp30) cc_final: 0.6577 (tp30) REVERT: A 2017 ARG cc_start: 0.7815 (mtt-85) cc_final: 0.7190 (mtp85) REVERT: A 2022 HIS cc_start: 0.6530 (t70) cc_final: 0.5620 (t70) REVERT: A 2024 ILE cc_start: 0.8813 (mt) cc_final: 0.8430 (mt) REVERT: A 2026 CYS cc_start: 0.7909 (m) cc_final: 0.6818 (m) REVERT: A 2027 ASN cc_start: 0.8070 (m-40) cc_final: 0.7773 (m-40) REVERT: A 2068 MET cc_start: 0.4269 (mtt) cc_final: 0.3761 (mtt) REVERT: A 2076 GLU cc_start: 0.7484 (mt-10) cc_final: 0.7246 (mt-10) REVERT: B 215 HIS cc_start: 0.7004 (t-90) cc_final: 0.6382 (t70) REVERT: B 262 SER cc_start: 0.8101 (t) cc_final: 0.7534 (p) REVERT: B 278 PHE cc_start: 0.7973 (m-80) cc_final: 0.7670 (m-80) REVERT: C 4 LEU cc_start: 0.8582 (tt) cc_final: 0.8249 (tp) REVERT: C 7 ASP cc_start: 0.7134 (t0) cc_final: 0.6782 (t0) REVERT: C 8 ASN cc_start: 0.7268 (t0) cc_final: 0.6690 (t0) REVERT: C 11 TYR cc_start: 0.7898 (t80) cc_final: 0.7354 (t80) REVERT: C 14 LYS cc_start: 0.8239 (mppt) cc_final: 0.7042 (mptt) REVERT: C 19 HIS cc_start: 0.7401 (p90) cc_final: 0.7060 (p-80) REVERT: C 25 ILE cc_start: 0.8615 (mt) cc_final: 0.8083 (tt) REVERT: C 56 TYR cc_start: 0.7815 (m-80) cc_final: 0.7412 (m-80) REVERT: C 57 ILE cc_start: 0.8611 (mp) cc_final: 0.8350 (mm) REVERT: C 61 GLN cc_start: 0.8168 (tt0) cc_final: 0.7846 (tt0) REVERT: C 62 LYS cc_start: 0.8668 (mttp) cc_final: 0.8289 (mmmm) REVERT: C 68 TRP cc_start: 0.8620 (m100) cc_final: 0.8308 (m100) REVERT: C 70 VAL cc_start: 0.8613 (p) cc_final: 0.7889 (m) REVERT: C 71 GLN cc_start: 0.8380 (tp40) cc_final: 0.7834 (tp-100) REVERT: C 73 GLN cc_start: 0.8549 (mt0) cc_final: 0.8246 (mt0) REVERT: C 74 VAL cc_start: 0.8647 (t) cc_final: 0.8342 (m) REVERT: C 76 ASP cc_start: 0.7945 (m-30) cc_final: 0.7704 (m-30) REVERT: C 77 TYR cc_start: 0.8412 (t80) cc_final: 0.7559 (t80) REVERT: C 94 ILE cc_start: 0.8420 (mt) cc_final: 0.8083 (mm) REVERT: C 95 ILE cc_start: 0.8077 (tt) cc_final: 0.7553 (tt) REVERT: C 97 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7234 (mm-30) REVERT: C 102 PHE cc_start: 0.8503 (m-80) cc_final: 0.8174 (m-10) REVERT: C 106 GLN cc_start: 0.8151 (mt0) cc_final: 0.7407 (mt0) REVERT: C 113 LEU cc_start: 0.8508 (tp) cc_final: 0.8246 (tp) REVERT: C 145 CYS cc_start: 0.7777 (p) cc_final: 0.7499 (p) REVERT: C 158 VAL cc_start: 0.8780 (t) cc_final: 0.8463 (p) REVERT: C 164 LYS cc_start: 0.8171 (tptm) cc_final: 0.7915 (tptm) REVERT: C 205 VAL cc_start: 0.8388 (t) cc_final: 0.8118 (t) REVERT: C 208 ASP cc_start: 0.6777 (m-30) cc_final: 0.6407 (m-30) REVERT: C 214 GLN cc_start: 0.8661 (mm-40) cc_final: 0.8424 (mm-40) REVERT: C 219 ASP cc_start: 0.7812 (m-30) cc_final: 0.7562 (m-30) REVERT: C 226 LYS cc_start: 0.7906 (mptt) cc_final: 0.7200 (mptt) REVERT: C 230 ASN cc_start: 0.7205 (t0) cc_final: 0.6802 (t0) REVERT: C 238 LEU cc_start: 0.8881 (mt) cc_final: 0.8656 (mt) REVERT: C 266 GLN cc_start: 0.8169 (tp-100) cc_final: 0.7912 (pt0) REVERT: C 273 GLU cc_start: 0.8062 (mp0) cc_final: 0.7833 (mp0) REVERT: C 279 GLU cc_start: 0.7853 (tp30) cc_final: 0.7444 (tp30) REVERT: C 289 ILE cc_start: 0.9035 (mt) cc_final: 0.8832 (mt) REVERT: C 291 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7094 (mt-10) REVERT: C 292 MET cc_start: 0.7813 (mtt) cc_final: 0.7477 (mpp) REVERT: C 323 ASN cc_start: 0.8433 (m-40) cc_final: 0.8108 (m110) REVERT: C 346 ASP cc_start: 0.7140 (t0) cc_final: 0.6744 (t0) REVERT: C 361 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7780 (mm-30) REVERT: C 364 LYS cc_start: 0.8739 (ttpt) cc_final: 0.8021 (ttpp) REVERT: C 368 GLU cc_start: 0.8133 (mt-10) cc_final: 0.7621 (mt-10) REVERT: C 369 ASN cc_start: 0.7854 (t0) cc_final: 0.7543 (t0) REVERT: C 375 MET cc_start: 0.7459 (mtp) cc_final: 0.7254 (mtp) REVERT: C 391 GLU cc_start: 0.7584 (tt0) cc_final: 0.7370 (tt0) REVERT: C 394 PHE cc_start: 0.7073 (m-10) cc_final: 0.6846 (m-80) REVERT: D 30 ARG cc_start: 0.8190 (ttm170) cc_final: 0.7685 (ttm170) REVERT: D 37 ASN cc_start: 0.7413 (m110) cc_final: 0.7176 (m110) REVERT: D 91 GLN cc_start: 0.7763 (tp40) cc_final: 0.7522 (tp40) REVERT: D 126 TYR cc_start: 0.8623 (m-80) cc_final: 0.7355 (m-80) REVERT: E 21 VAL cc_start: 0.8257 (t) cc_final: 0.7746 (p) REVERT: E 33 LYS cc_start: 0.8353 (mtmm) cc_final: 0.7854 (mttp) REVERT: E 54 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7524 (mt-10) REVERT: E 57 LYS cc_start: 0.8802 (mttt) cc_final: 0.8263 (mmmm) REVERT: E 59 LYS cc_start: 0.8627 (mtmt) cc_final: 0.8097 (mtpp) REVERT: E 97 VAL cc_start: 0.8540 (t) cc_final: 0.8150 (m) REVERT: E 110 GLU cc_start: 0.6863 (tp30) cc_final: 0.6642 (tp30) REVERT: E 113 MET cc_start: 0.7012 (tpt) cc_final: 0.6643 (tpp) REVERT: E 124 ILE cc_start: 0.7870 (tt) cc_final: 0.7645 (pt) REVERT: E 128 LYS cc_start: 0.7878 (mmtt) cc_final: 0.7514 (mmtt) REVERT: E 169 GLN cc_start: 0.7815 (mt0) cc_final: 0.7426 (mt0) REVERT: E 180 LEU cc_start: 0.8655 (mt) cc_final: 0.8302 (mt) REVERT: E 181 GLN cc_start: 0.7985 (mt0) cc_final: 0.7482 (mt0) REVERT: E 206 CYS cc_start: 0.8337 (t) cc_final: 0.7715 (t) REVERT: E 220 TYR cc_start: 0.7516 (m-80) cc_final: 0.6949 (m-80) REVERT: E 229 HIS cc_start: 0.7168 (t70) cc_final: 0.6800 (t70) REVERT: E 230 LYS cc_start: 0.8195 (mttt) cc_final: 0.7654 (mttt) REVERT: E 231 LYS cc_start: 0.8302 (mttp) cc_final: 0.7976 (mttp) REVERT: E 242 ASP cc_start: 0.7116 (m-30) cc_final: 0.6566 (m-30) REVERT: E 244 ASP cc_start: 0.7240 (m-30) cc_final: 0.6758 (m-30) REVERT: E 245 VAL cc_start: 0.8173 (t) cc_final: 0.7809 (p) REVERT: E 264 MET cc_start: 0.6983 (mtm) cc_final: 0.6386 (mtm) REVERT: E 265 LYS cc_start: 0.7787 (mtmm) cc_final: 0.7480 (mtmm) REVERT: E 267 LYS cc_start: 0.7745 (mttp) cc_final: 0.7242 (mttp) REVERT: E 276 ARG cc_start: 0.8158 (mtt90) cc_final: 0.7499 (mtt180) REVERT: E 278 GLU cc_start: 0.7619 (mm-30) cc_final: 0.7191 (mm-30) REVERT: E 285 LYS cc_start: 0.8095 (ttmm) cc_final: 0.7667 (ttmm) REVERT: E 288 ASP cc_start: 0.7702 (m-30) cc_final: 0.7366 (m-30) REVERT: E 293 GLU cc_start: 0.7462 (tt0) cc_final: 0.7209 (tt0) REVERT: E 302 ASP cc_start: 0.6872 (t0) cc_final: 0.6497 (t0) REVERT: E 309 ILE cc_start: 0.7845 (tp) cc_final: 0.7494 (tt) REVERT: E 313 THR cc_start: 0.7587 (m) cc_final: 0.7191 (p) REVERT: E 327 VAL cc_start: 0.8143 (t) cc_final: 0.7930 (m) REVERT: E 346 SER cc_start: 0.8484 (m) cc_final: 0.7722 (p) REVERT: E 362 ARG cc_start: 0.7253 (ttt-90) cc_final: 0.6969 (ttt180) REVERT: E 366 TYR cc_start: 0.7037 (m-80) cc_final: 0.6745 (m-80) REVERT: E 371 MET cc_start: 0.7595 (mtt) cc_final: 0.7118 (mtt) REVERT: E 372 LYS cc_start: 0.8687 (mtpt) cc_final: 0.8363 (mtpp) REVERT: E 388 GLU cc_start: 0.7643 (tp30) cc_final: 0.7217 (tp30) REVERT: E 389 GLU cc_start: 0.7729 (tt0) cc_final: 0.7240 (tt0) REVERT: E 392 ASN cc_start: 0.7945 (m-40) cc_final: 0.7741 (m-40) REVERT: E 393 HIS cc_start: 0.7779 (t70) cc_final: 0.7547 (t-170) REVERT: E 396 GLU cc_start: 0.7713 (mt-10) cc_final: 0.7479 (mt-10) REVERT: E 397 ILE cc_start: 0.8468 (mt) cc_final: 0.7925 (mm) REVERT: E 410 LEU cc_start: 0.8292 (mt) cc_final: 0.8054 (mt) REVERT: E 411 THR cc_start: 0.8489 (p) cc_final: 0.8052 (m) REVERT: E 427 LYS cc_start: 0.8345 (ttpp) cc_final: 0.7535 (ttpp) REVERT: E 428 GLU cc_start: 0.7567 (pt0) cc_final: 0.7306 (pt0) REVERT: E 430 VAL cc_start: 0.8234 (t) cc_final: 0.7980 (p) REVERT: E 431 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7632 (mt-10) REVERT: E 437 PHE cc_start: 0.8073 (m-80) cc_final: 0.7772 (m-80) REVERT: E 445 LYS cc_start: 0.8281 (ttmm) cc_final: 0.8008 (ttmm) REVERT: F 22 ILE cc_start: 0.8064 (mt) cc_final: 0.7621 (mp) REVERT: F 35 ASP cc_start: 0.7810 (m-30) cc_final: 0.7562 (m-30) REVERT: F 40 ARG cc_start: 0.7681 (mtt90) cc_final: 0.7110 (mtm-85) REVERT: F 65 GLU cc_start: 0.7407 (tt0) cc_final: 0.7146 (tt0) REVERT: F 67 LYS cc_start: 0.8030 (tttp) cc_final: 0.7559 (tttp) REVERT: F 68 ILE cc_start: 0.8070 (mm) cc_final: 0.7853 (mm) REVERT: F 83 LYS cc_start: 0.7481 (mtmm) cc_final: 0.6716 (mtmm) REVERT: F 88 MET cc_start: 0.7707 (mmm) cc_final: 0.7490 (mmm) REVERT: F 106 SER cc_start: 0.8298 (m) cc_final: 0.7499 (t) REVERT: F 115 LYS cc_start: 0.7994 (mtmt) cc_final: 0.7646 (mtmm) REVERT: F 132 LYS cc_start: 0.7813 (ttmm) cc_final: 0.7607 (ttmm) REVERT: F 144 GLU cc_start: 0.7271 (tt0) cc_final: 0.7060 (tt0) REVERT: F 160 LYS cc_start: 0.7318 (ttpt) cc_final: 0.6977 (ttpt) REVERT: F 177 LYS cc_start: 0.8240 (mttt) cc_final: 0.7826 (mttt) REVERT: F 178 MET cc_start: 0.7631 (tpp) cc_final: 0.7291 (tpp) REVERT: F 179 ILE cc_start: 0.8208 (mm) cc_final: 0.7966 (mm) REVERT: F 186 LYS cc_start: 0.7822 (mttm) cc_final: 0.7390 (mttm) REVERT: F 216 ASP cc_start: 0.7441 (m-30) cc_final: 0.7062 (m-30) REVERT: F 234 LYS cc_start: 0.7982 (mttt) cc_final: 0.7129 (mmtt) REVERT: F 241 THR cc_start: 0.8287 (m) cc_final: 0.7948 (t) REVERT: F 258 LEU cc_start: 0.8351 (mp) cc_final: 0.8042 (mm) REVERT: F 282 GLU cc_start: 0.7463 (mt-10) cc_final: 0.7004 (mt-10) REVERT: F 286 GLU cc_start: 0.6980 (mt-10) cc_final: 0.6681 (mt-10) REVERT: F 291 ILE cc_start: 0.8545 (mt) cc_final: 0.8274 (mm) REVERT: F 314 ARG cc_start: 0.6869 (mmt180) cc_final: 0.6485 (mmt180) REVERT: F 317 GLU cc_start: 0.6823 (mt-10) cc_final: 0.6379 (mt-10) REVERT: F 320 MET cc_start: 0.7282 (mmm) cc_final: 0.6945 (mmm) REVERT: F 352 ASP cc_start: 0.7493 (m-30) cc_final: 0.7191 (m-30) REVERT: F 365 LYS cc_start: 0.8690 (pttt) cc_final: 0.8200 (pttt) REVERT: F 382 MET cc_start: 0.8023 (ttm) cc_final: 0.7590 (ttm) REVERT: F 387 TYR cc_start: 0.8619 (m-80) cc_final: 0.8108 (m-80) REVERT: F 404 GLN cc_start: 0.7879 (mt0) cc_final: 0.7561 (mt0) REVERT: F 411 LEU cc_start: 0.7785 (mt) cc_final: 0.7489 (mt) REVERT: F 415 LYS cc_start: 0.8591 (tptt) cc_final: 0.8049 (ttmm) REVERT: F 422 GLN cc_start: 0.7803 (mm-40) cc_final: 0.7464 (mm110) REVERT: F 430 TYR cc_start: 0.7696 (t80) cc_final: 0.7461 (t80) REVERT: F 441 GLN cc_start: 0.7701 (mm-40) cc_final: 0.7218 (mm-40) REVERT: F 442 TYR cc_start: 0.7845 (m-80) cc_final: 0.7508 (m-80) REVERT: F 445 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6955 (mm-30) REVERT: G 17 SER cc_start: 0.7969 (p) cc_final: 0.7610 (p) REVERT: G 21 VAL cc_start: 0.8037 (t) cc_final: 0.7694 (p) REVERT: G 22 LYS cc_start: 0.7998 (mmtp) cc_final: 0.7776 (mmtp) REVERT: G 57 LYS cc_start: 0.8520 (mttt) cc_final: 0.8055 (mtpp) REVERT: G 59 LYS cc_start: 0.8144 (mtmm) cc_final: 0.7751 (mtpt) REVERT: G 60 LYS cc_start: 0.7869 (ptmt) cc_final: 0.7454 (ptmt) REVERT: G 61 MET cc_start: 0.7540 (mmt) cc_final: 0.7220 (mmm) REVERT: G 79 LEU cc_start: 0.7983 (mt) cc_final: 0.7701 (mm) REVERT: G 86 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7396 (mm-30) REVERT: G 105 GLU cc_start: 0.6937 (mt-10) cc_final: 0.6588 (mt-10) REVERT: G 106 ILE cc_start: 0.8331 (pt) cc_final: 0.8061 (pt) REVERT: G 113 MET cc_start: 0.7007 (tpt) cc_final: 0.6637 (tpt) REVERT: G 114 GLU cc_start: 0.6882 (mt-10) cc_final: 0.6657 (mt-10) REVERT: G 123 ARG cc_start: 0.6865 (ttm170) cc_final: 0.6364 (ttm170) REVERT: G 125 LYS cc_start: 0.8125 (mtmt) cc_final: 0.7661 (mtmt) REVERT: G 128 LYS cc_start: 0.7940 (tttt) cc_final: 0.6959 (tttt) REVERT: G 139 THR cc_start: 0.8163 (m) cc_final: 0.7767 (p) REVERT: G 165 LYS cc_start: 0.7568 (pttp) cc_final: 0.6978 (pttp) REVERT: G 168 LYS cc_start: 0.7984 (tttm) cc_final: 0.7765 (tttm) REVERT: G 193 ILE cc_start: 0.8499 (mt) cc_final: 0.8121 (mm) REVERT: G 234 ILE cc_start: 0.8723 (mt) cc_final: 0.8428 (mt) REVERT: G 242 ASP cc_start: 0.7386 (m-30) cc_final: 0.6986 (m-30) REVERT: G 254 GLN cc_start: 0.7114 (mm-40) cc_final: 0.6630 (mm-40) REVERT: G 259 MET cc_start: 0.7716 (mmt) cc_final: 0.7490 (mmt) REVERT: G 260 MET cc_start: 0.7858 (mmt) cc_final: 0.7463 (mmt) REVERT: G 265 LYS cc_start: 0.7882 (ttpt) cc_final: 0.7200 (ttmm) REVERT: G 267 LYS cc_start: 0.8059 (tttp) cc_final: 0.7702 (tttp) REVERT: G 268 LYS cc_start: 0.8192 (mttt) cc_final: 0.7903 (mttt) REVERT: G 272 THR cc_start: 0.7881 (p) cc_final: 0.7630 (t) REVERT: G 274 LYS cc_start: 0.8123 (tttp) cc_final: 0.7402 (tttp) REVERT: G 276 ARG cc_start: 0.7796 (mtt90) cc_final: 0.7350 (mtt90) REVERT: G 278 GLU cc_start: 0.7794 (mt-10) cc_final: 0.7338 (mt-10) REVERT: G 280 ASN cc_start: 0.8528 (m110) cc_final: 0.7975 (m110) REVERT: G 284 ASN cc_start: 0.7462 (m-40) cc_final: 0.7161 (m-40) REVERT: G 285 LYS cc_start: 0.7944 (ttpp) cc_final: 0.7397 (tptt) REVERT: G 289 GLN cc_start: 0.7346 (tt0) cc_final: 0.7106 (tt0) REVERT: G 331 SER cc_start: 0.8723 (t) cc_final: 0.8111 (p) REVERT: G 336 CYS cc_start: 0.7058 (t) cc_final: 0.6636 (t) REVERT: G 339 ARG cc_start: 0.7580 (mtp85) cc_final: 0.6891 (mtp-110) REVERT: G 362 ARG cc_start: 0.7483 (ttp80) cc_final: 0.7143 (ttp80) REVERT: G 372 LYS cc_start: 0.8384 (ttmt) cc_final: 0.8081 (mtpt) REVERT: G 382 GLU cc_start: 0.7271 (mt-10) cc_final: 0.6837 (mt-10) REVERT: G 384 ILE cc_start: 0.8221 (mt) cc_final: 0.7787 (mt) REVERT: G 392 ASN cc_start: 0.7884 (m-40) cc_final: 0.7273 (t0) REVERT: G 393 HIS cc_start: 0.7620 (t70) cc_final: 0.7063 (t70) REVERT: G 396 GLU cc_start: 0.7365 (mt-10) cc_final: 0.6913 (mt-10) REVERT: G 400 LYS cc_start: 0.7983 (ptmt) cc_final: 0.7778 (ptmt) REVERT: G 414 ASN cc_start: 0.7739 (t0) cc_final: 0.7394 (t0) REVERT: G 415 LEU cc_start: 0.8173 (mt) cc_final: 0.7857 (mt) REVERT: G 422 LYS cc_start: 0.7054 (mttp) cc_final: 0.6837 (mttp) REVERT: G 427 LYS cc_start: 0.8254 (tttp) cc_final: 0.7666 (tptp) REVERT: G 431 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7594 (mt-10) REVERT: G 435 GLU cc_start: 0.7873 (tt0) cc_final: 0.7606 (tt0) REVERT: G 445 LYS cc_start: 0.7936 (mttm) cc_final: 0.7569 (mttm) REVERT: G 450 GLN cc_start: 0.7387 (mp-120) cc_final: 0.7145 (mp-120) REVERT: H 19 ILE cc_start: 0.8207 (tt) cc_final: 0.7986 (tt) REVERT: H 21 ARG cc_start: 0.7626 (mtm-85) cc_final: 0.7214 (mtm180) REVERT: H 22 ILE cc_start: 0.7834 (mt) cc_final: 0.7466 (mm) REVERT: H 26 SER cc_start: 0.7447 (m) cc_final: 0.7131 (p) REVERT: H 60 LEU cc_start: 0.7909 (tp) cc_final: 0.7677 (tt) REVERT: H 115 LYS cc_start: 0.8428 (mtmm) cc_final: 0.8149 (mtmm) REVERT: H 117 GLU cc_start: 0.6964 (tp30) cc_final: 0.5954 (tp30) REVERT: H 125 ARG cc_start: 0.7546 (mtm-85) cc_final: 0.7201 (ttp80) REVERT: H 133 GLU cc_start: 0.7562 (tt0) cc_final: 0.7257 (mt-10) REVERT: H 137 ILE cc_start: 0.8018 (pt) cc_final: 0.7636 (pt) REVERT: H 160 LYS cc_start: 0.8092 (mttt) cc_final: 0.7586 (mttt) REVERT: H 163 LEU cc_start: 0.7962 (mt) cc_final: 0.7675 (mt) REVERT: H 164 LYS cc_start: 0.7885 (ptmt) cc_final: 0.7644 (ptmt) REVERT: H 167 GLU cc_start: 0.7253 (mt-10) cc_final: 0.6923 (mt-10) REVERT: H 168 MET cc_start: 0.6733 (ttm) cc_final: 0.5960 (ttm) REVERT: H 169 GLU cc_start: 0.7567 (tt0) cc_final: 0.6713 (tt0) REVERT: H 172 TYR cc_start: 0.8046 (m-80) cc_final: 0.7794 (m-80) REVERT: H 178 MET cc_start: 0.7442 (mmt) cc_final: 0.7212 (mmt) REVERT: H 184 LYS cc_start: 0.8040 (ttmm) cc_final: 0.7771 (ttmm) REVERT: H 186 LYS cc_start: 0.8036 (ttpt) cc_final: 0.7616 (ttpt) REVERT: H 197 LYS cc_start: 0.8578 (mtpt) cc_final: 0.7854 (mtpt) REVERT: H 201 LYS cc_start: 0.8105 (ptmt) cc_final: 0.7667 (ptmt) REVERT: H 207 ARG cc_start: 0.7282 (ptp-170) cc_final: 0.6388 (mtm180) REVERT: H 213 ARG cc_start: 0.7442 (mtt90) cc_final: 0.6749 (mtt90) REVERT: H 214 ASP cc_start: 0.6751 (p0) cc_final: 0.6382 (p0) REVERT: H 216 ASP cc_start: 0.7928 (m-30) cc_final: 0.7685 (m-30) REVERT: H 220 SER cc_start: 0.8328 (p) cc_final: 0.7867 (t) REVERT: H 231 GLU cc_start: 0.6866 (tt0) cc_final: 0.6475 (tt0) REVERT: H 232 LEU cc_start: 0.8275 (mt) cc_final: 0.7425 (mt) REVERT: H 235 ARG cc_start: 0.7444 (mmm-85) cc_final: 0.7043 (mtp85) REVERT: H 236 LYS cc_start: 0.8410 (ttpt) cc_final: 0.7694 (ttpp) REVERT: H 238 VAL cc_start: 0.8510 (t) cc_final: 0.8131 (p) REVERT: H 264 ASP cc_start: 0.6682 (t0) cc_final: 0.5956 (t0) REVERT: H 269 LYS cc_start: 0.7714 (mtpt) cc_final: 0.7267 (mtpt) REVERT: H 274 GLU cc_start: 0.7300 (mt-10) cc_final: 0.7092 (mt-10) REVERT: H 282 GLU cc_start: 0.7311 (tt0) cc_final: 0.6717 (tt0) REVERT: H 288 LYS cc_start: 0.8053 (mtmt) cc_final: 0.7805 (mtmt) REVERT: H 303 MET cc_start: 0.7530 (mmp) cc_final: 0.7059 (mmm) REVERT: H 329 ASN cc_start: 0.8223 (p0) cc_final: 0.7905 (p0) REVERT: H 330 ARG cc_start: 0.7790 (mmt-90) cc_final: 0.7407 (mmt-90) REVERT: H 342 SER cc_start: 0.7518 (m) cc_final: 0.7250 (m) REVERT: H 364 GLU cc_start: 0.7685 (tt0) cc_final: 0.7440 (tt0) REVERT: H 376 GLU cc_start: 0.7385 (tp30) cc_final: 0.6946 (tp30) REVERT: H 377 GLU cc_start: 0.6982 (tp30) cc_final: 0.6577 (tp30) REVERT: H 380 VAL cc_start: 0.8003 (t) cc_final: 0.7709 (m) REVERT: H 391 THR cc_start: 0.8309 (m) cc_final: 0.8064 (p) REVERT: H 392 ARG cc_start: 0.7719 (ttp-170) cc_final: 0.7344 (ttp-110) REVERT: H 414 ARG cc_start: 0.7860 (mtp-110) cc_final: 0.7547 (mtp-110) REVERT: H 415 LYS cc_start: 0.8669 (tptt) cc_final: 0.8446 (tptt) REVERT: H 420 GLU cc_start: 0.7427 (tt0) cc_final: 0.6904 (tt0) REVERT: H 421 VAL cc_start: 0.8253 (t) cc_final: 0.7976 (t) REVERT: H 427 LYS cc_start: 0.7892 (mmtp) cc_final: 0.7612 (mtpp) REVERT: H 441 GLN cc_start: 0.7971 (mt0) cc_final: 0.7723 (mt0) REVERT: H 443 MET cc_start: 0.7639 (ttm) cc_final: 0.7349 (ttm) REVERT: I 17 SER cc_start: 0.7967 (m) cc_final: 0.7327 (t) REVERT: I 26 LEU cc_start: 0.8206 (mt) cc_final: 0.7959 (mt) REVERT: I 33 LYS cc_start: 0.7737 (mtmm) cc_final: 0.7527 (mttp) REVERT: I 43 GLU cc_start: 0.6793 (mp0) cc_final: 0.6574 (mp0) REVERT: I 59 LYS cc_start: 0.7910 (mtmm) cc_final: 0.7519 (mtmm) REVERT: I 76 LYS cc_start: 0.7701 (mtmm) cc_final: 0.7458 (mtmm) REVERT: I 94 CYS cc_start: 0.8210 (t) cc_final: 0.7879 (t) REVERT: I 100 GLU cc_start: 0.7359 (mt-10) cc_final: 0.7052 (mt-10) REVERT: I 107 LYS cc_start: 0.7466 (pttt) cc_final: 0.6927 (ptpp) REVERT: I 114 GLU cc_start: 0.7157 (mt-10) cc_final: 0.6874 (mt-10) REVERT: I 123 ARG cc_start: 0.7357 (ttm110) cc_final: 0.6821 (ttm-80) REVERT: I 130 VAL cc_start: 0.8664 (t) cc_final: 0.8315 (p) REVERT: I 137 GLU cc_start: 0.7470 (tt0) cc_final: 0.7092 (tt0) REVERT: I 162 LYS cc_start: 0.7824 (ttpt) cc_final: 0.7351 (ttpt) REVERT: I 171 LYS cc_start: 0.7950 (ttmt) cc_final: 0.7395 (ttpt) REVERT: I 175 SER cc_start: 0.8797 (m) cc_final: 0.8377 (t) REVERT: I 177 PHE cc_start: 0.8093 (t80) cc_final: 0.7469 (t80) REVERT: I 181 GLN cc_start: 0.7928 (mt0) cc_final: 0.7595 (mt0) REVERT: I 182 LYS cc_start: 0.8133 (mttm) cc_final: 0.7809 (mttm) REVERT: I 183 GLU cc_start: 0.7882 (mm-30) cc_final: 0.7324 (mm-30) REVERT: I 201 LYS cc_start: 0.7293 (ttmt) cc_final: 0.6788 (mtpp) REVERT: I 212 GLU cc_start: 0.7761 (pt0) cc_final: 0.7549 (pt0) REVERT: I 214 ASP cc_start: 0.7347 (m-30) cc_final: 0.7025 (m-30) REVERT: I 215 LEU cc_start: 0.8467 (tp) cc_final: 0.7727 (mt) REVERT: I 216 GLU cc_start: 0.7141 (tt0) cc_final: 0.6257 (tt0) REVERT: I 220 TYR cc_start: 0.7662 (m-80) cc_final: 0.7314 (m-80) REVERT: I 227 ASP cc_start: 0.8036 (t0) cc_final: 0.7566 (t0) REVERT: I 229 HIS cc_start: 0.7504 (t-90) cc_final: 0.7141 (t-170) REVERT: I 230 LYS cc_start: 0.7948 (mttm) cc_final: 0.7641 (mttm) REVERT: I 231 LYS cc_start: 0.8286 (mttt) cc_final: 0.7867 (mttt) REVERT: I 232 LYS cc_start: 0.8372 (ttmm) cc_final: 0.8143 (ttmm) REVERT: I 233 GLU cc_start: 0.7725 (tt0) cc_final: 0.7386 (tt0) REVERT: I 237 ASP cc_start: 0.7277 (m-30) cc_final: 0.6111 (m-30) REVERT: I 240 LEU cc_start: 0.7374 (mt) cc_final: 0.6944 (mp) REVERT: I 244 ASP cc_start: 0.7246 (m-30) cc_final: 0.6907 (m-30) REVERT: I 259 MET cc_start: 0.7930 (mtp) cc_final: 0.6572 (mtp) REVERT: I 260 MET cc_start: 0.8027 (mtp) cc_final: 0.7269 (mtp) REVERT: I 262 GLN cc_start: 0.8132 (mt0) cc_final: 0.7581 (mt0) REVERT: I 265 LYS cc_start: 0.8404 (ttmm) cc_final: 0.7843 (ttmm) REVERT: I 267 LYS cc_start: 0.7482 (ttpp) cc_final: 0.7158 (ttpp) REVERT: I 274 LYS cc_start: 0.8341 (tptt) cc_final: 0.8078 (mtpp) REVERT: I 278 GLU cc_start: 0.7636 (mm-30) cc_final: 0.6924 (mm-30) REVERT: I 279 ILE cc_start: 0.8528 (mt) cc_final: 0.8183 (mm) REVERT: I 280 ASN cc_start: 0.8633 (m-40) cc_final: 0.8189 (m-40) REVERT: I 281 LYS cc_start: 0.8665 (mttt) cc_final: 0.8239 (mtpt) REVERT: I 289 GLN cc_start: 0.7804 (mt0) cc_final: 0.7502 (tt0) REVERT: I 335 ASN cc_start: 0.7345 (t0) cc_final: 0.6607 (t0) REVERT: I 370 GLU cc_start: 0.7429 (mt-10) cc_final: 0.6910 (mt-10) REVERT: I 371 MET cc_start: 0.7455 (mtt) cc_final: 0.7083 (ttm) REVERT: I 372 LYS cc_start: 0.8075 (mtpt) cc_final: 0.7822 (mtpp) REVERT: I 374 ILE cc_start: 0.7841 (mt) cc_final: 0.7426 (mm) REVERT: I 392 ASN cc_start: 0.8309 (m-40) cc_final: 0.7754 (m-40) REVERT: I 400 LYS cc_start: 0.8410 (mtpp) cc_final: 0.8165 (mtpp) REVERT: I 404 ARG cc_start: 0.7355 (mtt90) cc_final: 0.5955 (ttm170) REVERT: I 406 SER cc_start: 0.8841 (m) cc_final: 0.8442 (p) REVERT: I 427 LYS cc_start: 0.8245 (tttt) cc_final: 0.8028 (tttt) REVERT: I 428 GLU cc_start: 0.7930 (pt0) cc_final: 0.7620 (pt0) REVERT: I 438 TYR cc_start: 0.7732 (m-80) cc_final: 0.7126 (m-80) REVERT: I 445 LYS cc_start: 0.7973 (mtpp) cc_final: 0.7311 (mtpp) REVERT: I 446 ILE cc_start: 0.8273 (mt) cc_final: 0.7879 (mm) REVERT: I 455 MET cc_start: 0.5178 (mmm) cc_final: 0.4839 (mmm) REVERT: J 18 ARG cc_start: 0.7555 (mtp85) cc_final: 0.7323 (mtp85) REVERT: J 20 GLU cc_start: 0.7637 (mt-10) cc_final: 0.7408 (mt-10) REVERT: J 28 ILE cc_start: 0.8463 (mm) cc_final: 0.8151 (mm) REVERT: J 46 MET cc_start: 0.7514 (mmt) cc_final: 0.6840 (mmt) REVERT: J 65 GLU cc_start: 0.7227 (tt0) cc_final: 0.6903 (tt0) REVERT: J 67 LYS cc_start: 0.7825 (mttp) cc_final: 0.7144 (mttp) REVERT: J 86 ILE cc_start: 0.7691 (mm) cc_final: 0.7418 (mm) REVERT: J 88 MET cc_start: 0.7270 (mmp) cc_final: 0.6998 (mmm) REVERT: J 106 SER cc_start: 0.8371 (m) cc_final: 0.8086 (p) REVERT: J 115 LYS cc_start: 0.8085 (mtmt) cc_final: 0.7395 (mtmm) REVERT: J 126 SER cc_start: 0.7974 (m) cc_final: 0.7512 (t) REVERT: J 130 ARG cc_start: 0.7552 (ttm170) cc_final: 0.7145 (ttm-80) REVERT: J 137 ILE cc_start: 0.8412 (mm) cc_final: 0.8069 (mp) REVERT: J 139 GLU cc_start: 0.7118 (tt0) cc_final: 0.6713 (tt0) REVERT: J 146 GLN cc_start: 0.7294 (tt0) cc_final: 0.7086 (tt0) REVERT: J 160 LYS cc_start: 0.7252 (mppt) cc_final: 0.7029 (mppt) REVERT: J 164 LYS cc_start: 0.8416 (ptmt) cc_final: 0.7944 (ptmt) REVERT: J 168 MET cc_start: 0.6843 (ptm) cc_final: 0.6436 (ptm) REVERT: J 169 GLU cc_start: 0.7099 (tt0) cc_final: 0.6885 (tt0) REVERT: J 172 TYR cc_start: 0.7977 (m-80) cc_final: 0.7477 (m-80) REVERT: J 178 MET cc_start: 0.7785 (tpp) cc_final: 0.7111 (tpp) REVERT: J 179 ILE cc_start: 0.8327 (mt) cc_final: 0.8114 (mt) REVERT: J 181 SER cc_start: 0.8500 (p) cc_final: 0.8299 (p) REVERT: J 184 LYS cc_start: 0.7903 (mttp) cc_final: 0.7629 (mttp) REVERT: J 186 LYS cc_start: 0.8214 (tttt) cc_final: 0.7726 (tttt) REVERT: J 192 VAL cc_start: 0.7627 (t) cc_final: 0.7060 (p) REVERT: J 202 ILE cc_start: 0.8752 (mt) cc_final: 0.8544 (mt) REVERT: J 204 LYS cc_start: 0.7690 (mtmm) cc_final: 0.7185 (mtmm) REVERT: J 231 GLU cc_start: 0.7082 (mm-30) cc_final: 0.6253 (mm-30) REVERT: J 232 LEU cc_start: 0.8394 (tp) cc_final: 0.7940 (tp) REVERT: J 236 LYS cc_start: 0.8217 (mtpt) cc_final: 0.7844 (mtpt) REVERT: J 239 VAL cc_start: 0.8462 (t) cc_final: 0.8224 (p) REVERT: J 241 THR cc_start: 0.7944 (m) cc_final: 0.7633 (t) REVERT: J 248 ASP cc_start: 0.7198 (m-30) cc_final: 0.6959 (m-30) REVERT: J 251 ASN cc_start: 0.8175 (m-40) cc_final: 0.7800 (m110) REVERT: J 253 ARG cc_start: 0.8113 (ptt-90) cc_final: 0.7740 (ptt180) REVERT: J 275 GLN cc_start: 0.7418 (tt0) cc_final: 0.6902 (tt0) REVERT: J 279 LYS cc_start: 0.7850 (tppt) cc_final: 0.7457 (tppt) REVERT: J 284 ARG cc_start: 0.7501 (ttp80) cc_final: 0.7187 (ttt90) REVERT: J 285 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6914 (mm-30) REVERT: J 303 MET cc_start: 0.7795 (mmp) cc_final: 0.6789 (mmp) REVERT: J 307 GLU cc_start: 0.7002 (mt-10) cc_final: 0.6414 (mt-10) REVERT: J 329 ASN cc_start: 0.7654 (p0) cc_final: 0.6930 (p0) REVERT: J 332 ILE cc_start: 0.8211 (mm) cc_final: 0.7975 (mm) REVERT: J 352 ASP cc_start: 0.7625 (m-30) cc_final: 0.7316 (m-30) REVERT: J 353 ARG cc_start: 0.7386 (mtt-85) cc_final: 0.6011 (mtt-85) REVERT: J 365 LYS cc_start: 0.7947 (ttpp) cc_final: 0.7524 (ttpp) REVERT: J 368 LYS cc_start: 0.8325 (ttmt) cc_final: 0.7959 (ttmm) REVERT: J 369 GLN cc_start: 0.7636 (tp-100) cc_final: 0.7349 (tp-100) REVERT: J 370 ILE cc_start: 0.8028 (mt) cc_final: 0.7759 (mt) REVERT: J 384 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7259 (mm-30) REVERT: J 392 ARG cc_start: 0.7618 (ptt90) cc_final: 0.7173 (ptt90) REVERT: J 400 ARG cc_start: 0.7897 (mtm-85) cc_final: 0.7583 (ttm110) REVERT: J 403 ILE cc_start: 0.8264 (mt) cc_final: 0.7977 (mm) REVERT: J 407 THR cc_start: 0.8133 (p) cc_final: 0.7763 (p) REVERT: J 410 SER cc_start: 0.8563 (t) cc_final: 0.8112 (p) REVERT: J 415 LYS cc_start: 0.8584 (tptt) cc_final: 0.7692 (ttmm) REVERT: J 416 ARG cc_start: 0.7850 (ptt90) cc_final: 0.7339 (tmm-80) REVERT: J 422 GLN cc_start: 0.8125 (mm-40) cc_final: 0.7860 (mm-40) REVERT: J 426 ILE cc_start: 0.8058 (mt) cc_final: 0.7794 (mm) REVERT: J 427 LYS cc_start: 0.8084 (mttm) cc_final: 0.7668 (mttm) REVERT: J 434 LEU cc_start: 0.8229 (mt) cc_final: 0.7951 (mt) REVERT: J 439 SER cc_start: 0.8122 (t) cc_final: 0.7910 (t) REVERT: J 441 GLN cc_start: 0.7634 (mt0) cc_final: 0.7180 (mt0) REVERT: J 442 TYR cc_start: 0.7315 (m-80) cc_final: 0.6505 (m-10) REVERT: J 445 GLU cc_start: 0.7359 (mt-10) cc_final: 0.7073 (mt-10) REVERT: Q 23 LEU cc_start: 0.6856 (mt) cc_final: 0.6612 (mt) REVERT: Q 65 LEU cc_start: 0.8185 (mt) cc_final: 0.7952 (mp) REVERT: Q 68 ASN cc_start: 0.7944 (m-40) cc_final: 0.7647 (m-40) REVERT: Q 90 ASP cc_start: 0.7427 (t0) cc_final: 0.7044 (t0) REVERT: Q 116 LEU cc_start: 0.6866 (mm) cc_final: 0.6410 (mm) REVERT: R 49 HIS cc_start: 0.7764 (m170) cc_final: 0.7484 (m170) REVERT: R 59 MET cc_start: 0.6782 (tpp) cc_final: 0.6519 (tpp) REVERT: R 68 ASP cc_start: 0.8214 (t0) cc_final: 0.7937 (t0) REVERT: R 72 ARG cc_start: 0.7388 (mtt180) cc_final: 0.7003 (mtt180) REVERT: T 62 MET cc_start: 0.7643 (tpt) cc_final: 0.7338 (tpt) REVERT: T 68 ASP cc_start: 0.8127 (t0) cc_final: 0.7830 (t0) REVERT: T 83 TYR cc_start: 0.7149 (m-80) cc_final: 0.6651 (m-80) REVERT: U 72 ARG cc_start: 0.8159 (mtp85) cc_final: 0.7781 (mmm-85) REVERT: U 74 ILE cc_start: 0.8685 (mt) cc_final: 0.8330 (tp) REVERT: V 62 LEU cc_start: 0.6974 (mt) cc_final: 0.6748 (mt) REVERT: V 77 LYS cc_start: 0.8012 (mttp) cc_final: 0.7716 (mttp) REVERT: V 92 ARG cc_start: 0.8073 (tpt-90) cc_final: 0.7745 (tpt-90) REVERT: V 93 GLN cc_start: 0.7500 (tm-30) cc_final: 0.7071 (tm-30) REVERT: W 122 LYS cc_start: 0.6368 (ttpp) cc_final: 0.6138 (ttpp) REVERT: X 40 ARG cc_start: 0.6682 (mtp85) cc_final: 0.6469 (mtt90) REVERT: X 91 LYS cc_start: 0.8293 (tttt) cc_final: 0.8032 (tptt) outliers start: 1 outliers final: 0 residues processed: 1541 average time/residue: 0.2818 time to fit residues: 671.3850 Evaluate side-chains 1453 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1453 time to evaluate : 1.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 106 optimal weight: 1.9990 chunk 162 optimal weight: 8.9990 chunk 36 optimal weight: 20.0000 chunk 64 optimal weight: 5.9990 chunk 351 optimal weight: 2.9990 chunk 119 optimal weight: 0.3980 chunk 154 optimal weight: 9.9990 chunk 339 optimal weight: 2.9990 chunk 333 optimal weight: 3.9990 chunk 171 optimal weight: 0.6980 chunk 26 optimal weight: 2.9990 overall best weight: 1.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 44 GLN C 92 ASN C 310 GLN C 323 ASN D 31 GLN D 113 GLN E 20 HIS E 42 GLN E 247 ASN E 316 HIS E 380 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 78 GLN F 233 GLN F 277 ASN G 236 GLN ** G 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 316 HIS G 373 GLN ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 ASN ** I 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 229 HIS I 408 GLN ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 429 HIS J 44 GLN ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 404 GLN R 95 GLN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3901 r_free = 0.3901 target = 0.152832 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.114216 restraints weight = 74903.380| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3386 r_free = 0.3386 target = 0.117694 restraints weight = 34821.054| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.119910 restraints weight = 19414.831| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3441 r_free = 0.3441 target = 0.121358 restraints weight = 12337.372| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 46)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.122323 restraints weight = 8787.249| |-----------------------------------------------------------------------------| r_work (final): 0.3410 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6945 moved from start: 0.2785 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 42288 Z= 0.271 Angle : 0.621 10.885 58418 Z= 0.336 Chirality : 0.044 0.229 6683 Planarity : 0.005 0.068 6399 Dihedral : 22.633 168.977 8216 Min Nonbonded Distance : 1.790 Molprobity Statistics. All-atom Clashscore : 8.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 0.05 % Allowed : 1.78 % Favored : 98.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.25 (0.13), residues: 4328 helix: 1.57 (0.11), residues: 2120 sheet: 0.31 (0.20), residues: 641 loop : 0.17 (0.15), residues: 1567 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG X 95 TYR 0.020 0.002 TYR H 401 PHE 0.028 0.002 PHE F 224 TRP 0.014 0.002 TRP A2015 HIS 0.009 0.002 HIS H 240 Details of bonding type rmsd covalent geometry : bond 0.00534 (42280) covalent geometry : angle 0.61903 (58409) hydrogen bonds : bond 0.04787 ( 2039) hydrogen bonds : angle 4.06043 ( 5511) metal coordination : bond 0.01142 ( 8) metal coordination : angle 4.48422 ( 9) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1550 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1548 time to evaluate : 1.308 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: symmetry clash revert: symmetry clash REVERT: A 921 ILE cc_start: 0.7997 (mt) cc_final: 0.7678 (mt) REVERT: A 935 VAL cc_start: 0.8600 (t) cc_final: 0.8166 (p) REVERT: A 939 GLN cc_start: 0.7626 (mp10) cc_final: 0.7340 (mp10) REVERT: A 957 ARG cc_start: 0.8196 (mmm160) cc_final: 0.7736 (ttm-80) REVERT: A 971 ARG cc_start: 0.7843 (mtt90) cc_final: 0.7112 (mtt-85) REVERT: A 972 ARG cc_start: 0.7793 (ttp80) cc_final: 0.7174 (ttp80) REVERT: A 974 LEU cc_start: 0.8732 (tp) cc_final: 0.8396 (mt) REVERT: A 1885 TYR cc_start: 0.8103 (t80) cc_final: 0.7792 (t80) REVERT: A 1886 LEU cc_start: 0.8496 (mt) cc_final: 0.8033 (mt) REVERT: A 1891 GLU cc_start: 0.6928 (tm-30) cc_final: 0.6467 (tm-30) REVERT: A 1892 LYS cc_start: 0.8421 (ttmm) cc_final: 0.8070 (ttmt) REVERT: A 1893 ARG cc_start: 0.8186 (mtt180) cc_final: 0.7668 (ttm110) REVERT: A 1899 GLU cc_start: 0.7419 (mt-10) cc_final: 0.7160 (mt-10) REVERT: A 1902 GLU cc_start: 0.7396 (tp30) cc_final: 0.7026 (tp30) REVERT: A 1903 ARG cc_start: 0.7864 (ttm110) cc_final: 0.7307 (ttm170) REVERT: A 1906 GLN cc_start: 0.7748 (tp40) cc_final: 0.7321 (tp40) REVERT: A 1922 VAL cc_start: 0.8075 (t) cc_final: 0.7354 (t) REVERT: A 1923 LEU cc_start: 0.7634 (mt) cc_final: 0.7196 (mt) REVERT: A 1924 ASP cc_start: 0.7197 (m-30) cc_final: 0.6756 (m-30) REVERT: A 1926 CYS cc_start: 0.8046 (m) cc_final: 0.7390 (m) REVERT: A 1934 SER cc_start: 0.7744 (m) cc_final: 0.7482 (p) REVERT: A 1936 ILE cc_start: 0.8223 (mm) cc_final: 0.8022 (mm) REVERT: A 1948 PHE cc_start: 0.7985 (t80) cc_final: 0.6869 (t80) REVERT: A 1949 TRP cc_start: 0.8151 (m100) cc_final: 0.6996 (m100) REVERT: A 1956 HIS cc_start: 0.7243 (t70) cc_final: 0.6966 (t70) REVERT: A 1964 GLN cc_start: 0.8140 (mt0) cc_final: 0.7787 (mt0) REVERT: A 1965 ARG cc_start: 0.8505 (mmt180) cc_final: 0.8226 (mmt-90) REVERT: A 1966 LEU cc_start: 0.8483 (mt) cc_final: 0.8016 (mt) REVERT: A 1969 LEU cc_start: 0.8268 (mt) cc_final: 0.8009 (mt) REVERT: A 1971 GLU cc_start: 0.7748 (mt-10) cc_final: 0.7481 (mt-10) REVERT: A 1973 ILE cc_start: 0.8381 (mt) cc_final: 0.8157 (mt) REVERT: A 1974 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7118 (mm-30) REVERT: A 1978 PHE cc_start: 0.7836 (p90) cc_final: 0.7400 (p90) REVERT: A 1984 GLU cc_start: 0.6641 (tm-30) cc_final: 0.6363 (tm-30) REVERT: A 2002 ARG cc_start: 0.7683 (mtt180) cc_final: 0.7403 (tpp80) REVERT: A 2003 GLN cc_start: 0.8086 (tp40) cc_final: 0.7817 (tp40) REVERT: A 2009 GLN cc_start: 0.7641 (tt0) cc_final: 0.7088 (tt0) REVERT: A 2013 GLU cc_start: 0.7468 (tp30) cc_final: 0.6716 (tp30) REVERT: A 2022 HIS cc_start: 0.6564 (t70) cc_final: 0.5665 (t70) REVERT: A 2024 ILE cc_start: 0.8862 (mt) cc_final: 0.8498 (mt) REVERT: A 2026 CYS cc_start: 0.7924 (m) cc_final: 0.6849 (m) REVERT: A 2068 MET cc_start: 0.4514 (mtt) cc_final: 0.3953 (mtt) REVERT: A 2071 MET cc_start: 0.7878 (mmm) cc_final: 0.7495 (mmm) REVERT: A 2076 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7400 (mt-10) REVERT: B 215 HIS cc_start: 0.6798 (t-90) cc_final: 0.6558 (t70) REVERT: B 262 SER cc_start: 0.8139 (t) cc_final: 0.7651 (p) REVERT: B 278 PHE cc_start: 0.8059 (m-80) cc_final: 0.7799 (m-80) REVERT: C 4 LEU cc_start: 0.8652 (tt) cc_final: 0.8307 (tt) REVERT: C 8 ASN cc_start: 0.7333 (t0) cc_final: 0.6761 (t0) REVERT: C 11 TYR cc_start: 0.7957 (t80) cc_final: 0.7291 (t80) REVERT: C 14 LYS cc_start: 0.8259 (mppt) cc_final: 0.7696 (mptt) REVERT: C 19 HIS cc_start: 0.7689 (p90) cc_final: 0.7145 (p-80) REVERT: C 25 ILE cc_start: 0.8607 (mt) cc_final: 0.8071 (tt) REVERT: C 31 ARG cc_start: 0.8150 (mtm-85) cc_final: 0.7543 (mtm-85) REVERT: C 56 TYR cc_start: 0.7965 (m-80) cc_final: 0.7467 (m-80) REVERT: C 57 ILE cc_start: 0.8646 (mp) cc_final: 0.8411 (mm) REVERT: C 61 GLN cc_start: 0.8238 (tt0) cc_final: 0.7908 (tt0) REVERT: C 62 LYS cc_start: 0.8701 (mttp) cc_final: 0.8322 (mmmm) REVERT: C 68 TRP cc_start: 0.8672 (m100) cc_final: 0.8253 (m100) REVERT: C 70 VAL cc_start: 0.8755 (p) cc_final: 0.8392 (m) REVERT: C 71 GLN cc_start: 0.8404 (tp40) cc_final: 0.8100 (tp-100) REVERT: C 73 GLN cc_start: 0.8575 (mt0) cc_final: 0.8304 (mt0) REVERT: C 77 TYR cc_start: 0.8304 (t80) cc_final: 0.7584 (t80) REVERT: C 84 TYR cc_start: 0.8097 (m-80) cc_final: 0.7820 (m-80) REVERT: C 94 ILE cc_start: 0.8460 (mt) cc_final: 0.8080 (mm) REVERT: C 95 ILE cc_start: 0.8057 (tt) cc_final: 0.7488 (tt) REVERT: C 97 GLU cc_start: 0.7381 (mm-30) cc_final: 0.7108 (mm-30) REVERT: C 102 PHE cc_start: 0.8555 (m-80) cc_final: 0.8223 (m-10) REVERT: C 106 GLN cc_start: 0.8089 (mt0) cc_final: 0.7396 (mt0) REVERT: C 108 SER cc_start: 0.8976 (m) cc_final: 0.8560 (p) REVERT: C 110 ASN cc_start: 0.8023 (p0) cc_final: 0.7823 (p0) REVERT: C 111 GLU cc_start: 0.8236 (mt-10) cc_final: 0.7770 (mt-10) REVERT: C 141 SER cc_start: 0.8117 (p) cc_final: 0.7899 (p) REVERT: C 158 VAL cc_start: 0.8692 (t) cc_final: 0.8411 (p) REVERT: C 165 LYS cc_start: 0.8805 (ttpp) cc_final: 0.7979 (ttpp) REVERT: C 167 LYS cc_start: 0.8495 (tptm) cc_final: 0.8025 (tppp) REVERT: C 205 VAL cc_start: 0.8327 (t) cc_final: 0.8046 (t) REVERT: C 208 ASP cc_start: 0.6819 (m-30) cc_final: 0.6383 (m-30) REVERT: C 215 ASP cc_start: 0.7604 (t0) cc_final: 0.7027 (t0) REVERT: C 224 LYS cc_start: 0.7718 (tttt) cc_final: 0.7308 (tttt) REVERT: C 226 LYS cc_start: 0.7735 (mptt) cc_final: 0.7432 (mptt) REVERT: C 238 LEU cc_start: 0.8829 (mt) cc_final: 0.8564 (mt) REVERT: C 273 GLU cc_start: 0.8067 (mp0) cc_final: 0.7853 (mp0) REVERT: C 279 GLU cc_start: 0.7854 (tp30) cc_final: 0.7443 (tp30) REVERT: C 289 ILE cc_start: 0.9042 (mt) cc_final: 0.8797 (mt) REVERT: C 291 GLU cc_start: 0.7585 (mt-10) cc_final: 0.7239 (mt-10) REVERT: C 307 GLU cc_start: 0.7042 (mm-30) cc_final: 0.6807 (mm-30) REVERT: C 308 GLU cc_start: 0.8156 (pm20) cc_final: 0.7641 (pm20) REVERT: C 319 LEU cc_start: 0.8205 (mt) cc_final: 0.7969 (mm) REVERT: C 323 ASN cc_start: 0.8418 (m110) cc_final: 0.8212 (m-40) REVERT: C 361 GLU cc_start: 0.8339 (mm-30) cc_final: 0.7411 (mm-30) REVERT: C 364 LYS cc_start: 0.8784 (ttpt) cc_final: 0.7874 (ttpp) REVERT: C 374 ASP cc_start: 0.8418 (m-30) cc_final: 0.7954 (m-30) REVERT: C 394 PHE cc_start: 0.7309 (m-10) cc_final: 0.7063 (m-10) REVERT: D 19 LEU cc_start: 0.8317 (mt) cc_final: 0.8069 (mt) REVERT: D 30 ARG cc_start: 0.8195 (ttm170) cc_final: 0.7686 (ttm170) REVERT: D 37 ASN cc_start: 0.7574 (m110) cc_final: 0.7371 (m-40) REVERT: D 85 GLN cc_start: 0.7698 (tp-100) cc_final: 0.7434 (tp-100) REVERT: D 91 GLN cc_start: 0.7710 (tp40) cc_final: 0.7462 (tp40) REVERT: D 123 PRO cc_start: 0.8691 (Cg_exo) cc_final: 0.8424 (Cg_endo) REVERT: D 126 TYR cc_start: 0.8614 (m-80) cc_final: 0.7352 (m-80) REVERT: E 21 VAL cc_start: 0.8363 (t) cc_final: 0.7881 (p) REVERT: E 33 LYS cc_start: 0.8336 (mtmm) cc_final: 0.7633 (mttp) REVERT: E 54 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7554 (mt-10) REVERT: E 57 LYS cc_start: 0.8798 (mttt) cc_final: 0.8328 (mmmm) REVERT: E 59 LYS cc_start: 0.8623 (mtmt) cc_final: 0.8185 (mtmm) REVERT: E 64 ARG cc_start: 0.7412 (mmm-85) cc_final: 0.6955 (mmt90) REVERT: E 74 THR cc_start: 0.7843 (p) cc_final: 0.6738 (t) REVERT: E 90 LYS cc_start: 0.8176 (ttmt) cc_final: 0.7490 (ttmt) REVERT: E 97 VAL cc_start: 0.8506 (t) cc_final: 0.8129 (m) REVERT: E 110 GLU cc_start: 0.6923 (tp30) cc_final: 0.6644 (tp30) REVERT: E 123 ARG cc_start: 0.7551 (mtp85) cc_final: 0.6755 (mtm-85) REVERT: E 124 ILE cc_start: 0.7933 (tt) cc_final: 0.7660 (pt) REVERT: E 128 LYS cc_start: 0.7806 (mmtt) cc_final: 0.7521 (mmtt) REVERT: E 162 LYS cc_start: 0.8125 (ptmt) cc_final: 0.7557 (ptmt) REVERT: E 169 GLN cc_start: 0.7769 (mt0) cc_final: 0.7421 (mt0) REVERT: E 180 LEU cc_start: 0.8629 (mt) cc_final: 0.8300 (mt) REVERT: E 181 GLN cc_start: 0.7999 (mt0) cc_final: 0.7474 (mt0) REVERT: E 192 TYR cc_start: 0.7474 (t80) cc_final: 0.7123 (t80) REVERT: E 206 CYS cc_start: 0.8597 (t) cc_final: 0.8042 (t) REVERT: E 220 TYR cc_start: 0.7514 (m-80) cc_final: 0.7021 (m-80) REVERT: E 230 LYS cc_start: 0.8188 (mttt) cc_final: 0.7680 (mttt) REVERT: E 231 LYS cc_start: 0.8317 (mttp) cc_final: 0.7989 (mttp) REVERT: E 242 ASP cc_start: 0.7168 (m-30) cc_final: 0.6667 (m-30) REVERT: E 244 ASP cc_start: 0.7174 (m-30) cc_final: 0.6926 (m-30) REVERT: E 245 VAL cc_start: 0.8249 (t) cc_final: 0.7959 (p) REVERT: E 247 ASN cc_start: 0.8013 (OUTLIER) cc_final: 0.7791 (m110) REVERT: E 258 SER cc_start: 0.7742 (p) cc_final: 0.7435 (p) REVERT: E 264 MET cc_start: 0.7141 (mtm) cc_final: 0.6535 (mtm) REVERT: E 265 LYS cc_start: 0.7945 (mtmm) cc_final: 0.7692 (mtmm) REVERT: E 276 ARG cc_start: 0.8257 (mtt90) cc_final: 0.7768 (mtt90) REVERT: E 278 GLU cc_start: 0.7595 (mm-30) cc_final: 0.7215 (mm-30) REVERT: E 285 LYS cc_start: 0.8081 (ttmm) cc_final: 0.7697 (ttmm) REVERT: E 289 GLN cc_start: 0.7728 (mt0) cc_final: 0.7495 (mt0) REVERT: E 293 GLU cc_start: 0.7520 (tt0) cc_final: 0.7297 (tt0) REVERT: E 302 ASP cc_start: 0.6845 (t0) cc_final: 0.6547 (t0) REVERT: E 309 ILE cc_start: 0.8023 (tp) cc_final: 0.7570 (tt) REVERT: E 313 THR cc_start: 0.7539 (m) cc_final: 0.7001 (p) REVERT: E 323 ILE cc_start: 0.8191 (mt) cc_final: 0.7908 (mt) REVERT: E 327 VAL cc_start: 0.8154 (t) cc_final: 0.7936 (m) REVERT: E 336 CYS cc_start: 0.7213 (t) cc_final: 0.6871 (t) REVERT: E 346 SER cc_start: 0.8484 (m) cc_final: 0.7814 (p) REVERT: E 362 ARG cc_start: 0.7111 (ttt-90) cc_final: 0.6353 (ttt180) REVERT: E 364 MET cc_start: 0.6964 (mpp) cc_final: 0.6691 (mpp) REVERT: E 366 TYR cc_start: 0.7199 (m-80) cc_final: 0.6860 (m-80) REVERT: E 371 MET cc_start: 0.7605 (mtt) cc_final: 0.7209 (mtt) REVERT: E 372 LYS cc_start: 0.8678 (mtpt) cc_final: 0.8377 (mtpp) REVERT: E 376 LYS cc_start: 0.8310 (tptt) cc_final: 0.7789 (tptt) REVERT: E 388 GLU cc_start: 0.7532 (tp30) cc_final: 0.7162 (tp30) REVERT: E 389 GLU cc_start: 0.7731 (tt0) cc_final: 0.7345 (tt0) REVERT: E 392 ASN cc_start: 0.7975 (m-40) cc_final: 0.7727 (m-40) REVERT: E 396 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7492 (mt-10) REVERT: E 397 ILE cc_start: 0.8528 (mt) cc_final: 0.8057 (mm) REVERT: E 410 LEU cc_start: 0.8282 (mt) cc_final: 0.8067 (mt) REVERT: E 427 LYS cc_start: 0.8386 (ttpp) cc_final: 0.7338 (tttp) REVERT: E 430 VAL cc_start: 0.8281 (t) cc_final: 0.7961 (p) REVERT: E 431 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7284 (mt-10) REVERT: E 437 PHE cc_start: 0.8176 (m-80) cc_final: 0.7923 (m-80) REVERT: E 445 LYS cc_start: 0.8232 (ttmm) cc_final: 0.7949 (ttmm) REVERT: F 18 ARG cc_start: 0.7514 (mmm-85) cc_final: 0.7044 (mmm-85) REVERT: F 22 ILE cc_start: 0.7999 (mt) cc_final: 0.7501 (mp) REVERT: F 35 ASP cc_start: 0.7890 (m-30) cc_final: 0.7618 (m-30) REVERT: F 46 MET cc_start: 0.7308 (mmm) cc_final: 0.6934 (mtp) REVERT: F 61 GLU cc_start: 0.7504 (mm-30) cc_final: 0.7189 (mm-30) REVERT: F 67 LYS cc_start: 0.8105 (tttp) cc_final: 0.7636 (tttp) REVERT: F 68 ILE cc_start: 0.8072 (mm) cc_final: 0.7787 (mm) REVERT: F 81 THR cc_start: 0.7654 (p) cc_final: 0.7219 (m) REVERT: F 83 LYS cc_start: 0.7405 (mtmm) cc_final: 0.6648 (mtmm) REVERT: F 88 MET cc_start: 0.7693 (mmm) cc_final: 0.7482 (mmm) REVERT: F 106 SER cc_start: 0.8413 (m) cc_final: 0.7320 (t) REVERT: F 115 LYS cc_start: 0.8007 (mtmt) cc_final: 0.7747 (mtmm) REVERT: F 124 ARG cc_start: 0.7567 (mtp85) cc_final: 0.7295 (mmm-85) REVERT: F 129 VAL cc_start: 0.7989 (t) cc_final: 0.7675 (m) REVERT: F 131 ILE cc_start: 0.8243 (mt) cc_final: 0.7985 (mm) REVERT: F 132 LYS cc_start: 0.7906 (ttmm) cc_final: 0.7120 (ttmm) REVERT: F 160 LYS cc_start: 0.7429 (ttpt) cc_final: 0.7126 (ttpt) REVERT: F 177 LYS cc_start: 0.8195 (mttt) cc_final: 0.7788 (mttt) REVERT: F 178 MET cc_start: 0.7688 (tpp) cc_final: 0.7362 (tpp) REVERT: F 179 ILE cc_start: 0.8193 (mm) cc_final: 0.7923 (mm) REVERT: F 186 LYS cc_start: 0.8008 (mttm) cc_final: 0.7544 (mttm) REVERT: F 188 GLN cc_start: 0.7109 (mp10) cc_final: 0.6813 (mp-120) REVERT: F 216 ASP cc_start: 0.7520 (m-30) cc_final: 0.7221 (m-30) REVERT: F 224 PHE cc_start: 0.7696 (m-80) cc_final: 0.7423 (m-80) REVERT: F 234 LYS cc_start: 0.7809 (mttm) cc_final: 0.6899 (mttm) REVERT: F 241 THR cc_start: 0.8238 (m) cc_final: 0.7807 (t) REVERT: F 273 ARG cc_start: 0.8156 (mtt-85) cc_final: 0.7847 (mtt-85) REVERT: F 276 ILE cc_start: 0.8014 (mt) cc_final: 0.7719 (mm) REVERT: F 282 GLU cc_start: 0.7529 (mt-10) cc_final: 0.7022 (mt-10) REVERT: F 286 GLU cc_start: 0.6992 (mt-10) cc_final: 0.6696 (mt-10) REVERT: F 291 ILE cc_start: 0.8531 (mt) cc_final: 0.8250 (mm) REVERT: F 314 ARG cc_start: 0.6847 (mmt180) cc_final: 0.6466 (mmt180) REVERT: F 317 GLU cc_start: 0.6706 (mt-10) cc_final: 0.6460 (mt-10) REVERT: F 320 MET cc_start: 0.7289 (mmm) cc_final: 0.6614 (mmm) REVERT: F 329 ASN cc_start: 0.8234 (p0) cc_final: 0.7770 (p0) REVERT: F 348 ILE cc_start: 0.7699 (tp) cc_final: 0.6688 (tp) REVERT: F 352 ASP cc_start: 0.7433 (m-30) cc_final: 0.6937 (m-30) REVERT: F 362 TYR cc_start: 0.7310 (m-80) cc_final: 0.7003 (m-80) REVERT: F 365 LYS cc_start: 0.8671 (pttt) cc_final: 0.8184 (pttt) REVERT: F 382 MET cc_start: 0.7896 (ttm) cc_final: 0.7338 (ttm) REVERT: F 387 TYR cc_start: 0.8501 (m-80) cc_final: 0.7919 (m-80) REVERT: F 392 ARG cc_start: 0.7592 (ttp-110) cc_final: 0.6996 (ttp-110) REVERT: F 396 GLU cc_start: 0.7443 (mt-10) cc_final: 0.7212 (mt-10) REVERT: F 404 GLN cc_start: 0.7874 (mt0) cc_final: 0.7635 (mt0) REVERT: F 411 LEU cc_start: 0.7844 (mt) cc_final: 0.7603 (mt) REVERT: F 415 LYS cc_start: 0.8680 (tptt) cc_final: 0.8259 (ttmm) REVERT: F 437 SER cc_start: 0.8178 (m) cc_final: 0.7376 (p) REVERT: F 441 GLN cc_start: 0.7542 (mm-40) cc_final: 0.7139 (mm-40) REVERT: F 442 TYR cc_start: 0.7663 (m-80) cc_final: 0.7382 (m-80) REVERT: F 445 GLU cc_start: 0.7239 (mm-30) cc_final: 0.6983 (mm-30) REVERT: F 452 PHE cc_start: 0.7186 (m-80) cc_final: 0.6697 (m-80) REVERT: G 17 SER cc_start: 0.7902 (p) cc_final: 0.7643 (p) REVERT: G 21 VAL cc_start: 0.8038 (t) cc_final: 0.7749 (p) REVERT: G 22 LYS cc_start: 0.8074 (mmtp) cc_final: 0.7853 (mmtp) REVERT: G 27 ASP cc_start: 0.7857 (t70) cc_final: 0.7521 (t70) REVERT: G 33 LYS cc_start: 0.7720 (mtmm) cc_final: 0.7254 (mtmm) REVERT: G 57 LYS cc_start: 0.8553 (mttt) cc_final: 0.8144 (mmmm) REVERT: G 61 MET cc_start: 0.7423 (mmt) cc_final: 0.7017 (mmm) REVERT: G 105 GLU cc_start: 0.7056 (mt-10) cc_final: 0.6526 (mt-10) REVERT: G 106 ILE cc_start: 0.8361 (pt) cc_final: 0.8113 (pt) REVERT: G 108 LYS cc_start: 0.8002 (mtmt) cc_final: 0.7779 (mtmt) REVERT: G 113 MET cc_start: 0.7032 (tpt) cc_final: 0.6623 (tpp) REVERT: G 123 ARG cc_start: 0.6934 (ttm170) cc_final: 0.6401 (ttm170) REVERT: G 125 LYS cc_start: 0.8158 (mtmt) cc_final: 0.7708 (mtmt) REVERT: G 128 LYS cc_start: 0.8177 (tttt) cc_final: 0.7170 (tttt) REVERT: G 139 THR cc_start: 0.8132 (m) cc_final: 0.7735 (p) REVERT: G 165 LYS cc_start: 0.7773 (pttp) cc_final: 0.7447 (pttp) REVERT: G 168 LYS cc_start: 0.7991 (tttm) cc_final: 0.7770 (tttm) REVERT: G 186 GLU cc_start: 0.6420 (mt-10) cc_final: 0.6167 (mt-10) REVERT: G 223 LEU cc_start: 0.8472 (tp) cc_final: 0.8212 (tp) REVERT: G 232 LYS cc_start: 0.7930 (mttt) cc_final: 0.7684 (mttt) REVERT: G 234 ILE cc_start: 0.8744 (mt) cc_final: 0.8427 (mt) REVERT: G 242 ASP cc_start: 0.7467 (m-30) cc_final: 0.7095 (m-30) REVERT: G 254 GLN cc_start: 0.7252 (mm-40) cc_final: 0.6658 (mm-40) REVERT: G 260 MET cc_start: 0.7903 (mmt) cc_final: 0.7511 (mmt) REVERT: G 265 LYS cc_start: 0.7853 (ttpt) cc_final: 0.7370 (ttmm) REVERT: G 267 LYS cc_start: 0.8048 (tttp) cc_final: 0.7717 (tttp) REVERT: G 268 LYS cc_start: 0.8131 (mttt) cc_final: 0.7902 (mttt) REVERT: G 272 THR cc_start: 0.7981 (p) cc_final: 0.7673 (t) REVERT: G 276 ARG cc_start: 0.7831 (mtt90) cc_final: 0.7343 (mtt90) REVERT: G 278 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7414 (mt-10) REVERT: G 280 ASN cc_start: 0.8510 (m110) cc_final: 0.8045 (m110) REVERT: G 284 ASN cc_start: 0.7547 (m-40) cc_final: 0.7196 (m-40) REVERT: G 288 ASP cc_start: 0.7740 (m-30) cc_final: 0.6923 (m-30) REVERT: G 302 ASP cc_start: 0.6932 (t0) cc_final: 0.6639 (t0) REVERT: G 310 GLU cc_start: 0.7195 (mt-10) cc_final: 0.6660 (mt-10) REVERT: G 322 SER cc_start: 0.8637 (p) cc_final: 0.8046 (t) REVERT: G 331 SER cc_start: 0.8691 (t) cc_final: 0.8094 (p) REVERT: G 339 ARG cc_start: 0.7671 (mtp85) cc_final: 0.7340 (mmm-85) REVERT: G 353 ASP cc_start: 0.7706 (m-30) cc_final: 0.7440 (m-30) REVERT: G 355 LEU cc_start: 0.8207 (mt) cc_final: 0.7997 (mt) REVERT: G 359 MET cc_start: 0.7528 (mtm) cc_final: 0.7179 (mtm) REVERT: G 362 ARG cc_start: 0.7511 (ttp80) cc_final: 0.7170 (ttp80) REVERT: G 372 LYS cc_start: 0.8410 (ttmt) cc_final: 0.8207 (mtpt) REVERT: G 373 GLN cc_start: 0.8418 (mt0) cc_final: 0.8209 (mt0) REVERT: G 376 LYS cc_start: 0.8536 (tptp) cc_final: 0.7947 (mtpp) REVERT: G 382 GLU cc_start: 0.7283 (mt-10) cc_final: 0.6881 (mt-10) REVERT: G 384 ILE cc_start: 0.8032 (mt) cc_final: 0.7728 (mt) REVERT: G 392 ASN cc_start: 0.7920 (m-40) cc_final: 0.7434 (t0) REVERT: G 393 HIS cc_start: 0.7645 (t70) cc_final: 0.7276 (t70) REVERT: G 396 GLU cc_start: 0.7368 (mt-10) cc_final: 0.6983 (mt-10) REVERT: G 400 LYS cc_start: 0.8038 (ptmt) cc_final: 0.7803 (ptmt) REVERT: G 414 ASN cc_start: 0.7820 (t0) cc_final: 0.7504 (t0) REVERT: G 415 LEU cc_start: 0.8080 (mt) cc_final: 0.7814 (mt) REVERT: G 422 LYS cc_start: 0.7168 (mttp) cc_final: 0.6957 (mttp) REVERT: G 427 LYS cc_start: 0.8354 (tttp) cc_final: 0.7818 (tptp) REVERT: G 431 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7643 (mt-10) REVERT: G 435 GLU cc_start: 0.7862 (tt0) cc_final: 0.7590 (tt0) REVERT: G 445 LYS cc_start: 0.7948 (mttm) cc_final: 0.7583 (mttm) REVERT: G 446 ILE cc_start: 0.8157 (mt) cc_final: 0.7666 (pt) REVERT: G 450 GLN cc_start: 0.7406 (mp-120) cc_final: 0.7161 (mp-120) REVERT: H 19 ILE cc_start: 0.8246 (tt) cc_final: 0.7978 (tt) REVERT: H 21 ARG cc_start: 0.7663 (mtm-85) cc_final: 0.7078 (mtm-85) REVERT: H 22 ILE cc_start: 0.7850 (mt) cc_final: 0.7526 (mm) REVERT: H 26 SER cc_start: 0.7495 (m) cc_final: 0.7280 (p) REVERT: H 60 LEU cc_start: 0.7909 (tp) cc_final: 0.7681 (tt) REVERT: H 115 LYS cc_start: 0.8305 (mtmm) cc_final: 0.8105 (mtmm) REVERT: H 117 GLU cc_start: 0.6946 (tp30) cc_final: 0.5998 (tp30) REVERT: H 126 SER cc_start: 0.8485 (m) cc_final: 0.8203 (t) REVERT: H 133 GLU cc_start: 0.7536 (tt0) cc_final: 0.7180 (mt-10) REVERT: H 163 LEU cc_start: 0.8047 (mt) cc_final: 0.7738 (mt) REVERT: H 164 LYS cc_start: 0.7922 (ptmt) cc_final: 0.7436 (ptmt) REVERT: H 167 GLU cc_start: 0.7231 (mt-10) cc_final: 0.6831 (mt-10) REVERT: H 168 MET cc_start: 0.6633 (ttm) cc_final: 0.5923 (ttm) REVERT: H 169 GLU cc_start: 0.7593 (tt0) cc_final: 0.6713 (tt0) REVERT: H 172 TYR cc_start: 0.8124 (m-80) cc_final: 0.7828 (m-80) REVERT: H 186 LYS cc_start: 0.8150 (ttpt) cc_final: 0.7486 (ttpt) REVERT: H 197 LYS cc_start: 0.8586 (mtpt) cc_final: 0.7796 (mtpt) REVERT: H 201 LYS cc_start: 0.8074 (ptmt) cc_final: 0.7716 (ptmt) REVERT: H 207 ARG cc_start: 0.7484 (ptp-170) cc_final: 0.6307 (mtm180) REVERT: H 213 ARG cc_start: 0.7513 (mtt90) cc_final: 0.6853 (mtt90) REVERT: H 214 ASP cc_start: 0.6789 (p0) cc_final: 0.5872 (p0) REVERT: H 216 ASP cc_start: 0.7975 (m-30) cc_final: 0.7691 (m-30) REVERT: H 220 SER cc_start: 0.8327 (p) cc_final: 0.8006 (t) REVERT: H 234 LYS cc_start: 0.8031 (mttp) cc_final: 0.7534 (mttp) REVERT: H 235 ARG cc_start: 0.7402 (mmm-85) cc_final: 0.6940 (mtp85) REVERT: H 236 LYS cc_start: 0.8526 (ttpt) cc_final: 0.7636 (ttpp) REVERT: H 238 VAL cc_start: 0.8539 (t) cc_final: 0.8210 (p) REVERT: H 258 LEU cc_start: 0.8075 (mt) cc_final: 0.7841 (mm) REVERT: H 269 LYS cc_start: 0.7827 (mtpt) cc_final: 0.7186 (mtpt) REVERT: H 288 LYS cc_start: 0.8096 (mtmt) cc_final: 0.7772 (mtmt) REVERT: H 303 MET cc_start: 0.7590 (mmp) cc_final: 0.7159 (mmm) REVERT: H 329 ASN cc_start: 0.8281 (p0) cc_final: 0.7943 (p0) REVERT: H 330 ARG cc_start: 0.7884 (mmt-90) cc_final: 0.7498 (mmt-90) REVERT: H 342 SER cc_start: 0.7586 (m) cc_final: 0.7352 (m) REVERT: H 364 GLU cc_start: 0.7682 (tt0) cc_final: 0.7436 (tt0) REVERT: H 376 GLU cc_start: 0.7408 (tp30) cc_final: 0.6917 (tp30) REVERT: H 377 GLU cc_start: 0.7118 (tp30) cc_final: 0.6520 (tp30) REVERT: H 380 VAL cc_start: 0.8035 (t) cc_final: 0.7696 (m) REVERT: H 391 THR cc_start: 0.8382 (m) cc_final: 0.8083 (p) REVERT: H 392 ARG cc_start: 0.7700 (ttp-170) cc_final: 0.7348 (ttp80) REVERT: H 414 ARG cc_start: 0.7801 (mtp-110) cc_final: 0.7457 (mtp-110) REVERT: H 415 LYS cc_start: 0.8663 (tptt) cc_final: 0.8455 (tptt) REVERT: H 420 GLU cc_start: 0.7376 (tt0) cc_final: 0.6929 (tt0) REVERT: H 421 VAL cc_start: 0.8370 (t) cc_final: 0.8021 (t) REVERT: H 427 LYS cc_start: 0.7890 (mmtp) cc_final: 0.7676 (mtpp) REVERT: H 441 GLN cc_start: 0.8044 (mt0) cc_final: 0.7787 (mt0) REVERT: H 442 TYR cc_start: 0.7616 (m-80) cc_final: 0.7408 (m-80) REVERT: H 443 MET cc_start: 0.7690 (ttm) cc_final: 0.7368 (ttm) REVERT: I 17 SER cc_start: 0.7983 (m) cc_final: 0.7430 (t) REVERT: I 21 VAL cc_start: 0.7985 (t) cc_final: 0.7681 (m) REVERT: I 24 LEU cc_start: 0.8178 (mm) cc_final: 0.7965 (mm) REVERT: I 59 LYS cc_start: 0.7938 (mtmm) cc_final: 0.7564 (mtmm) REVERT: I 85 GLN cc_start: 0.7781 (mm-40) cc_final: 0.7558 (mm-40) REVERT: I 94 CYS cc_start: 0.8207 (t) cc_final: 0.7874 (t) REVERT: I 114 GLU cc_start: 0.7151 (mt-10) cc_final: 0.6834 (mt-10) REVERT: I 126 GLU cc_start: 0.6973 (tt0) cc_final: 0.6412 (tt0) REVERT: I 130 VAL cc_start: 0.8627 (t) cc_final: 0.8411 (p) REVERT: I 137 GLU cc_start: 0.7372 (tt0) cc_final: 0.7034 (tt0) REVERT: I 162 LYS cc_start: 0.7801 (ttpt) cc_final: 0.7340 (ttpt) REVERT: I 171 LYS cc_start: 0.7956 (ttmt) cc_final: 0.7122 (ttpt) REVERT: I 175 SER cc_start: 0.8807 (m) cc_final: 0.8350 (t) REVERT: I 177 PHE cc_start: 0.8077 (t80) cc_final: 0.7555 (t80) REVERT: I 182 LYS cc_start: 0.8096 (mttm) cc_final: 0.7805 (mttm) REVERT: I 183 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7336 (mm-30) REVERT: I 189 ASP cc_start: 0.7900 (m-30) cc_final: 0.7562 (m-30) REVERT: I 201 LYS cc_start: 0.7493 (ttmt) cc_final: 0.7179 (ttmm) REVERT: I 215 LEU cc_start: 0.8530 (tp) cc_final: 0.8037 (tp) REVERT: I 216 GLU cc_start: 0.7162 (tt0) cc_final: 0.6330 (tt0) REVERT: I 220 TYR cc_start: 0.7692 (m-80) cc_final: 0.7390 (m-80) REVERT: I 227 ASP cc_start: 0.8022 (t0) cc_final: 0.7744 (t0) REVERT: I 229 HIS cc_start: 0.7201 (t70) cc_final: 0.6786 (t-170) REVERT: I 230 LYS cc_start: 0.8022 (mttm) cc_final: 0.7735 (mttm) REVERT: I 231 LYS cc_start: 0.8213 (mttt) cc_final: 0.7919 (mttt) REVERT: I 232 LYS cc_start: 0.8376 (ttmm) cc_final: 0.8111 (ttmm) REVERT: I 240 LEU cc_start: 0.7280 (mt) cc_final: 0.6925 (mp) REVERT: I 244 ASP cc_start: 0.7277 (m-30) cc_final: 0.6987 (m-30) REVERT: I 259 MET cc_start: 0.7977 (mtp) cc_final: 0.6745 (mtp) REVERT: I 260 MET cc_start: 0.8136 (mtp) cc_final: 0.7259 (mtp) REVERT: I 262 GLN cc_start: 0.8177 (mt0) cc_final: 0.7715 (mt0) REVERT: I 265 LYS cc_start: 0.8390 (ttmm) cc_final: 0.7923 (mtpp) REVERT: I 267 LYS cc_start: 0.7486 (ttpp) cc_final: 0.7113 (ttpp) REVERT: I 274 LYS cc_start: 0.8435 (tptt) cc_final: 0.8151 (mtpp) REVERT: I 278 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7118 (mm-30) REVERT: I 280 ASN cc_start: 0.8697 (m-40) cc_final: 0.8198 (m-40) REVERT: I 281 LYS cc_start: 0.8676 (mttt) cc_final: 0.8218 (mtpt) REVERT: I 287 ILE cc_start: 0.8366 (mt) cc_final: 0.8038 (mm) REVERT: I 289 GLN cc_start: 0.7775 (mt0) cc_final: 0.7477 (tt0) REVERT: I 320 GLU cc_start: 0.7374 (pt0) cc_final: 0.7073 (pt0) REVERT: I 335 ASN cc_start: 0.7353 (t0) cc_final: 0.6757 (t0) REVERT: I 346 SER cc_start: 0.7621 (m) cc_final: 0.7275 (p) REVERT: I 369 GLN cc_start: 0.8117 (mp10) cc_final: 0.7905 (mp10) REVERT: I 370 GLU cc_start: 0.7423 (mt-10) cc_final: 0.6795 (mt-10) REVERT: I 372 LYS cc_start: 0.8087 (mtpt) cc_final: 0.7799 (mtpp) REVERT: I 374 ILE cc_start: 0.7875 (mt) cc_final: 0.7504 (mm) REVERT: I 391 LEU cc_start: 0.8143 (tp) cc_final: 0.7856 (tt) REVERT: I 392 ASN cc_start: 0.8351 (m-40) cc_final: 0.7788 (m110) REVERT: I 400 LYS cc_start: 0.8415 (mtpp) cc_final: 0.8170 (mtpp) REVERT: I 404 ARG cc_start: 0.7208 (mtt90) cc_final: 0.6344 (tpp80) REVERT: I 406 SER cc_start: 0.8840 (m) cc_final: 0.8404 (p) REVERT: I 408 GLN cc_start: 0.7673 (mt0) cc_final: 0.7390 (mt0) REVERT: I 427 LYS cc_start: 0.8363 (tttt) cc_final: 0.8136 (tttt) REVERT: I 438 TYR cc_start: 0.7775 (m-80) cc_final: 0.7081 (m-80) REVERT: I 446 ILE cc_start: 0.8291 (mt) cc_final: 0.7896 (mm) REVERT: I 455 MET cc_start: 0.5105 (mmm) cc_final: 0.4792 (mmm) REVERT: J 18 ARG cc_start: 0.7608 (mtp85) cc_final: 0.7289 (mtp85) REVERT: J 20 GLU cc_start: 0.7664 (mt-10) cc_final: 0.7411 (mt-10) REVERT: J 28 ILE cc_start: 0.8359 (mm) cc_final: 0.8035 (mt) REVERT: J 46 MET cc_start: 0.7460 (mmt) cc_final: 0.6951 (mmm) REVERT: J 65 GLU cc_start: 0.7266 (tt0) cc_final: 0.6906 (tt0) REVERT: J 67 LYS cc_start: 0.7819 (mttp) cc_final: 0.7144 (mttp) REVERT: J 88 MET cc_start: 0.7226 (mmp) cc_final: 0.6907 (mmm) REVERT: J 115 LYS cc_start: 0.8090 (mtmt) cc_final: 0.7298 (mtmm) REVERT: J 117 GLU cc_start: 0.7597 (tp30) cc_final: 0.7017 (tp30) REVERT: J 126 SER cc_start: 0.8027 (m) cc_final: 0.7539 (t) REVERT: J 130 ARG cc_start: 0.7541 (ttm170) cc_final: 0.7147 (ttm-80) REVERT: J 139 GLU cc_start: 0.7151 (tt0) cc_final: 0.6842 (tt0) REVERT: J 146 GLN cc_start: 0.7298 (tt0) cc_final: 0.7034 (tt0) REVERT: J 168 MET cc_start: 0.6861 (ptm) cc_final: 0.6617 (ptm) REVERT: J 172 TYR cc_start: 0.8028 (m-80) cc_final: 0.7663 (m-80) REVERT: J 178 MET cc_start: 0.7800 (tpp) cc_final: 0.7167 (tpp) REVERT: J 179 ILE cc_start: 0.8460 (mt) cc_final: 0.8219 (mt) REVERT: J 181 SER cc_start: 0.8522 (p) cc_final: 0.8022 (p) REVERT: J 184 LYS cc_start: 0.7933 (mttp) cc_final: 0.7523 (mttp) REVERT: J 186 LYS cc_start: 0.8320 (tttt) cc_final: 0.7723 (tttt) REVERT: J 192 VAL cc_start: 0.7548 (t) cc_final: 0.7011 (p) REVERT: J 202 ILE cc_start: 0.8821 (mt) cc_final: 0.8382 (mm) REVERT: J 204 LYS cc_start: 0.7731 (mtmm) cc_final: 0.7359 (mttp) REVERT: J 231 GLU cc_start: 0.7215 (mm-30) cc_final: 0.6224 (mm-30) REVERT: J 236 LYS cc_start: 0.8153 (mtpt) cc_final: 0.7796 (mtpt) REVERT: J 241 THR cc_start: 0.7980 (m) cc_final: 0.7666 (t) REVERT: J 248 ASP cc_start: 0.7181 (m-30) cc_final: 0.6855 (m-30) REVERT: J 251 ASN cc_start: 0.8162 (m-40) cc_final: 0.7844 (m110) REVERT: J 253 ARG cc_start: 0.8120 (ptt-90) cc_final: 0.7846 (ptt180) REVERT: J 261 PHE cc_start: 0.8037 (m-80) cc_final: 0.7724 (m-10) REVERT: J 267 GLU cc_start: 0.7792 (mt-10) cc_final: 0.7283 (mt-10) REVERT: J 275 GLN cc_start: 0.7361 (tt0) cc_final: 0.6920 (tt0) REVERT: J 285 GLU cc_start: 0.7209 (mm-30) cc_final: 0.6896 (mm-30) REVERT: J 300 GLU cc_start: 0.6932 (mp0) cc_final: 0.6078 (mp0) REVERT: J 303 MET cc_start: 0.7746 (mmp) cc_final: 0.6729 (mmp) REVERT: J 307 GLU cc_start: 0.7045 (mt-10) cc_final: 0.6426 (mt-10) REVERT: J 329 ASN cc_start: 0.7831 (p0) cc_final: 0.7240 (p0) REVERT: J 365 LYS cc_start: 0.7990 (ttpp) cc_final: 0.7491 (ttpp) REVERT: J 368 LYS cc_start: 0.8369 (ttmt) cc_final: 0.7981 (ttmm) REVERT: J 380 VAL cc_start: 0.8924 (t) cc_final: 0.8559 (m) REVERT: J 384 GLU cc_start: 0.7598 (mm-30) cc_final: 0.7191 (mm-30) REVERT: J 389 VAL cc_start: 0.8727 (t) cc_final: 0.8402 (p) REVERT: J 400 ARG cc_start: 0.7885 (mtm-85) cc_final: 0.7610 (ttm110) REVERT: J 407 THR cc_start: 0.8070 (p) cc_final: 0.7604 (p) REVERT: J 410 SER cc_start: 0.8615 (t) cc_final: 0.8185 (p) REVERT: J 415 LYS cc_start: 0.8632 (tptt) cc_final: 0.7726 (ttmm) REVERT: J 416 ARG cc_start: 0.7832 (ptt90) cc_final: 0.7392 (tmm-80) REVERT: J 420 GLU cc_start: 0.7417 (tt0) cc_final: 0.6817 (tt0) REVERT: J 421 VAL cc_start: 0.8360 (t) cc_final: 0.8095 (t) REVERT: J 422 GLN cc_start: 0.8063 (mm-40) cc_final: 0.7500 (mm110) REVERT: J 423 VAL cc_start: 0.9023 (t) cc_final: 0.8696 (m) REVERT: J 427 LYS cc_start: 0.8111 (mttm) cc_final: 0.7675 (mttm) REVERT: J 439 SER cc_start: 0.8137 (t) cc_final: 0.7909 (t) REVERT: J 441 GLN cc_start: 0.7500 (mt0) cc_final: 0.7058 (mt0) REVERT: J 442 TYR cc_start: 0.7317 (m-80) cc_final: 0.6393 (m-10) REVERT: J 445 GLU cc_start: 0.7365 (mt-10) cc_final: 0.7099 (mt-10) REVERT: Q 65 LEU cc_start: 0.8234 (mt) cc_final: 0.8010 (mp) REVERT: Q 68 ASN cc_start: 0.7855 (m-40) cc_final: 0.7580 (m-40) REVERT: Q 90 ASP cc_start: 0.7521 (t0) cc_final: 0.7153 (t0) REVERT: R 59 MET cc_start: 0.6897 (tpp) cc_final: 0.6576 (tpp) REVERT: R 68 ASP cc_start: 0.8224 (t0) cc_final: 0.7912 (t0) REVERT: R 72 ARG cc_start: 0.7415 (mtt180) cc_final: 0.7056 (mtt180) REVERT: T 62 MET cc_start: 0.7702 (tpt) cc_final: 0.7339 (tpt) REVERT: T 68 ASP cc_start: 0.8196 (t0) cc_final: 0.7756 (t0) REVERT: T 83 TYR cc_start: 0.7211 (m-80) cc_final: 0.6806 (m-80) REVERT: U 72 ARG cc_start: 0.8222 (mtp85) cc_final: 0.7805 (mmm-85) REVERT: U 74 ILE cc_start: 0.8698 (mt) cc_final: 0.8233 (tp) REVERT: V 62 LEU cc_start: 0.7099 (mt) cc_final: 0.6889 (mt) REVERT: V 67 ARG cc_start: 0.7972 (ttm110) cc_final: 0.7726 (ttm110) REVERT: V 73 THR cc_start: 0.8010 (m) cc_final: 0.7772 (p) REVERT: V 77 LYS cc_start: 0.7805 (mttp) cc_final: 0.7569 (mttp) REVERT: V 92 ARG cc_start: 0.7979 (tpt-90) cc_final: 0.7776 (tpt-90) REVERT: V 93 GLN cc_start: 0.7786 (tp-100) cc_final: 0.7177 (tm-30) REVERT: W 90 MET cc_start: 0.7698 (mmt) cc_final: 0.7450 (mmp) outliers start: 2 outliers final: 0 residues processed: 1550 average time/residue: 0.2715 time to fit residues: 650.4773 Evaluate side-chains 1497 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1496 time to evaluate : 0.971 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 266 optimal weight: 2.9990 chunk 98 optimal weight: 5.9990 chunk 257 optimal weight: 1.9990 chunk 396 optimal weight: 6.9990 chunk 41 optimal weight: 20.0000 chunk 17 optimal weight: 0.5980 chunk 30 optimal weight: 1.9990 chunk 69 optimal weight: 1.9990 chunk 406 optimal weight: 6.9990 chunk 223 optimal weight: 0.7980 chunk 409 optimal weight: 0.8980 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 133 HIS ** C 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 310 GLN D 29 ASN D 113 GLN ** E 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS E 408 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 78 GLN F 233 GLN F 277 ASN G 236 GLN ** G 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 385 ASN ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 ASN I 203 GLN I 408 GLN J 49 GLN ** J 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 404 GLN W 93 GLN ** W 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3908 r_free = 0.3908 target = 0.152237 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3347 r_free = 0.3347 target = 0.114451 restraints weight = 75168.175| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.118027 restraints weight = 34231.375| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.120295 restraints weight = 18744.412| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3459 r_free = 0.3459 target = 0.121773 restraints weight = 11732.772| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.122509 restraints weight = 8250.612| |-----------------------------------------------------------------------------| r_work (final): 0.3432 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6925 moved from start: 0.3007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 42288 Z= 0.201 Angle : 0.571 10.865 58418 Z= 0.307 Chirality : 0.042 0.212 6683 Planarity : 0.004 0.074 6399 Dihedral : 22.626 168.960 8216 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 0.00 % Allowed : 0.99 % Favored : 99.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.27 (0.13), residues: 4328 helix: 1.63 (0.11), residues: 2120 sheet: 0.16 (0.20), residues: 640 loop : 0.19 (0.15), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG X 95 TYR 0.023 0.002 TYR H 401 PHE 0.036 0.002 PHE G 116 TRP 0.007 0.001 TRP D 152 HIS 0.011 0.001 HIS C 156 Details of bonding type rmsd covalent geometry : bond 0.00404 (42280) covalent geometry : angle 0.56832 (58409) hydrogen bonds : bond 0.04232 ( 2039) hydrogen bonds : angle 3.90168 ( 5511) metal coordination : bond 0.01009 ( 8) metal coordination : angle 4.34477 ( 9) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1546 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1546 time to evaluate : 1.441 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: symmetry clash revert: symmetry clash REVERT: A 921 ILE cc_start: 0.7906 (mt) cc_final: 0.7622 (mt) REVERT: A 935 VAL cc_start: 0.8578 (t) cc_final: 0.8362 (p) REVERT: A 939 GLN cc_start: 0.7601 (mp10) cc_final: 0.7278 (mp10) REVERT: A 957 ARG cc_start: 0.8209 (mmm160) cc_final: 0.7711 (tpp80) REVERT: A 971 ARG cc_start: 0.7787 (mtt90) cc_final: 0.7393 (tpp80) REVERT: A 972 ARG cc_start: 0.7739 (ttp80) cc_final: 0.7113 (ttp80) REVERT: A 974 LEU cc_start: 0.8712 (tp) cc_final: 0.8379 (mt) REVERT: A 1885 TYR cc_start: 0.8106 (t80) cc_final: 0.7864 (t80) REVERT: A 1886 LEU cc_start: 0.8458 (mt) cc_final: 0.8030 (mt) REVERT: A 1891 GLU cc_start: 0.6886 (tm-30) cc_final: 0.6421 (tm-30) REVERT: A 1892 LYS cc_start: 0.8417 (ttmm) cc_final: 0.8020 (ttpt) REVERT: A 1893 ARG cc_start: 0.8155 (mtt180) cc_final: 0.7613 (ttm110) REVERT: A 1897 ARG cc_start: 0.7784 (ttp-110) cc_final: 0.7560 (ttp-110) REVERT: A 1902 GLU cc_start: 0.7393 (tp30) cc_final: 0.7035 (tp30) REVERT: A 1905 PHE cc_start: 0.7619 (t80) cc_final: 0.7301 (t80) REVERT: A 1906 GLN cc_start: 0.7809 (tp40) cc_final: 0.7463 (tp40) REVERT: A 1921 GLU cc_start: 0.7970 (mp0) cc_final: 0.7740 (mp0) REVERT: A 1922 VAL cc_start: 0.8013 (t) cc_final: 0.7232 (t) REVERT: A 1923 LEU cc_start: 0.7553 (mt) cc_final: 0.7122 (mt) REVERT: A 1924 ASP cc_start: 0.7130 (m-30) cc_final: 0.6708 (m-30) REVERT: A 1926 CYS cc_start: 0.7995 (m) cc_final: 0.7354 (m) REVERT: A 1934 SER cc_start: 0.7685 (m) cc_final: 0.7435 (p) REVERT: A 1936 ILE cc_start: 0.8183 (mm) cc_final: 0.7954 (mm) REVERT: A 1948 PHE cc_start: 0.7914 (t80) cc_final: 0.6826 (t80) REVERT: A 1949 TRP cc_start: 0.8126 (m100) cc_final: 0.7062 (m100) REVERT: A 1956 HIS cc_start: 0.7241 (t70) cc_final: 0.6945 (t70) REVERT: A 1964 GLN cc_start: 0.8160 (mt0) cc_final: 0.7784 (mt0) REVERT: A 1965 ARG cc_start: 0.8576 (mmt180) cc_final: 0.7976 (mtp85) REVERT: A 1966 LEU cc_start: 0.8471 (mt) cc_final: 0.7952 (mt) REVERT: A 1969 LEU cc_start: 0.8324 (mt) cc_final: 0.7997 (mt) REVERT: A 1971 GLU cc_start: 0.7662 (mt-10) cc_final: 0.7425 (mt-10) REVERT: A 1973 ILE cc_start: 0.8405 (mt) cc_final: 0.8181 (mt) REVERT: A 1974 GLU cc_start: 0.7528 (mm-30) cc_final: 0.7085 (mm-30) REVERT: A 1975 ARG cc_start: 0.8077 (mpt180) cc_final: 0.7751 (mtm-85) REVERT: A 1978 PHE cc_start: 0.7859 (p90) cc_final: 0.7356 (p90) REVERT: A 1984 GLU cc_start: 0.6625 (tm-30) cc_final: 0.6269 (tm-30) REVERT: A 2002 ARG cc_start: 0.7643 (mtt180) cc_final: 0.7248 (tpp80) REVERT: A 2003 GLN cc_start: 0.8075 (tp40) cc_final: 0.7777 (tp40) REVERT: A 2009 GLN cc_start: 0.7621 (tt0) cc_final: 0.7174 (tt0) REVERT: A 2013 GLU cc_start: 0.7434 (tp30) cc_final: 0.6648 (tp30) REVERT: A 2017 ARG cc_start: 0.7964 (mtt-85) cc_final: 0.7311 (mmm-85) REVERT: A 2019 ARG cc_start: 0.7535 (ptp-170) cc_final: 0.7313 (ptp-170) REVERT: A 2022 HIS cc_start: 0.6494 (t70) cc_final: 0.5570 (t70) REVERT: A 2024 ILE cc_start: 0.8860 (mt) cc_final: 0.8497 (mt) REVERT: A 2026 CYS cc_start: 0.7872 (m) cc_final: 0.6838 (m) REVERT: A 2068 MET cc_start: 0.4512 (mtt) cc_final: 0.3953 (mtt) REVERT: A 2071 MET cc_start: 0.7908 (mmm) cc_final: 0.7667 (mmm) REVERT: A 2076 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7408 (mt-10) REVERT: B 262 SER cc_start: 0.8107 (t) cc_final: 0.7507 (p) REVERT: B 278 PHE cc_start: 0.7924 (m-80) cc_final: 0.7694 (m-80) REVERT: C 4 LEU cc_start: 0.8606 (tt) cc_final: 0.8380 (tt) REVERT: C 11 TYR cc_start: 0.7831 (t80) cc_final: 0.7255 (t80) REVERT: C 14 LYS cc_start: 0.8309 (mppt) cc_final: 0.7611 (mptt) REVERT: C 19 HIS cc_start: 0.7743 (p90) cc_final: 0.7073 (p-80) REVERT: C 25 ILE cc_start: 0.8617 (mt) cc_final: 0.8089 (tt) REVERT: C 27 ASN cc_start: 0.8343 (t0) cc_final: 0.7808 (t0) REVERT: C 56 TYR cc_start: 0.7920 (m-80) cc_final: 0.7494 (m-80) REVERT: C 57 ILE cc_start: 0.8654 (mp) cc_final: 0.8407 (mm) REVERT: C 61 GLN cc_start: 0.8217 (tt0) cc_final: 0.7914 (tt0) REVERT: C 62 LYS cc_start: 0.8721 (mttp) cc_final: 0.8294 (mmmm) REVERT: C 68 TRP cc_start: 0.8757 (m100) cc_final: 0.8210 (m100) REVERT: C 70 VAL cc_start: 0.8631 (p) cc_final: 0.8039 (m) REVERT: C 71 GLN cc_start: 0.8389 (tp40) cc_final: 0.7652 (tp-100) REVERT: C 73 GLN cc_start: 0.8523 (mt0) cc_final: 0.8183 (mt0) REVERT: C 74 VAL cc_start: 0.8699 (t) cc_final: 0.8307 (m) REVERT: C 76 ASP cc_start: 0.7879 (m-30) cc_final: 0.7503 (m-30) REVERT: C 77 TYR cc_start: 0.8210 (t80) cc_final: 0.7633 (t80) REVERT: C 84 TYR cc_start: 0.7965 (m-80) cc_final: 0.7751 (m-80) REVERT: C 94 ILE cc_start: 0.8454 (mt) cc_final: 0.8115 (mm) REVERT: C 95 ILE cc_start: 0.8051 (tt) cc_final: 0.7432 (tt) REVERT: C 97 GLU cc_start: 0.7335 (mm-30) cc_final: 0.7089 (mm-30) REVERT: C 102 PHE cc_start: 0.8564 (m-80) cc_final: 0.8224 (m-10) REVERT: C 106 GLN cc_start: 0.8066 (mt0) cc_final: 0.7386 (mt0) REVERT: C 108 SER cc_start: 0.8970 (m) cc_final: 0.8523 (p) REVERT: C 111 GLU cc_start: 0.8269 (mt-10) cc_final: 0.7778 (mt-10) REVERT: C 113 LEU cc_start: 0.8520 (tp) cc_final: 0.8209 (tp) REVERT: C 158 VAL cc_start: 0.8709 (t) cc_final: 0.8429 (p) REVERT: C 167 LYS cc_start: 0.8474 (tptm) cc_final: 0.8262 (mmmm) REVERT: C 205 VAL cc_start: 0.8323 (t) cc_final: 0.8019 (t) REVERT: C 208 ASP cc_start: 0.6781 (m-30) cc_final: 0.6399 (m-30) REVERT: C 214 GLN cc_start: 0.8609 (mm-40) cc_final: 0.8363 (mm-40) REVERT: C 215 ASP cc_start: 0.7627 (t0) cc_final: 0.6913 (t0) REVERT: C 218 ARG cc_start: 0.8095 (ttp-110) cc_final: 0.7451 (ttp-110) REVERT: C 219 ASP cc_start: 0.7981 (m-30) cc_final: 0.7727 (m-30) REVERT: C 224 LYS cc_start: 0.7763 (tttt) cc_final: 0.7409 (tttt) REVERT: C 226 LYS cc_start: 0.7738 (mptt) cc_final: 0.7440 (mptt) REVERT: C 238 LEU cc_start: 0.8744 (mt) cc_final: 0.8343 (mp) REVERT: C 279 GLU cc_start: 0.7853 (tp30) cc_final: 0.7638 (tp30) REVERT: C 289 ILE cc_start: 0.9091 (mt) cc_final: 0.8828 (mt) REVERT: C 291 GLU cc_start: 0.7607 (mt-10) cc_final: 0.7197 (mt-10) REVERT: C 292 MET cc_start: 0.7857 (mtt) cc_final: 0.7484 (mpp) REVERT: C 296 GLU cc_start: 0.8149 (tt0) cc_final: 0.7936 (tt0) REVERT: C 307 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6705 (mm-30) REVERT: C 308 GLU cc_start: 0.8165 (pm20) cc_final: 0.7333 (pm20) REVERT: C 316 ASN cc_start: 0.8124 (m-40) cc_final: 0.7870 (m-40) REVERT: C 319 LEU cc_start: 0.8205 (mt) cc_final: 0.7958 (mm) REVERT: C 323 ASN cc_start: 0.8384 (m110) cc_final: 0.7999 (m110) REVERT: C 332 ARG cc_start: 0.8266 (tpt-90) cc_final: 0.8008 (tpp80) REVERT: C 361 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7247 (mm-30) REVERT: C 364 LYS cc_start: 0.8737 (ttpt) cc_final: 0.8000 (ttpp) REVERT: C 374 ASP cc_start: 0.8374 (m-30) cc_final: 0.7874 (m-30) REVERT: C 394 PHE cc_start: 0.7333 (m-10) cc_final: 0.7030 (m-10) REVERT: D 30 ARG cc_start: 0.8228 (ttm170) cc_final: 0.7716 (ttm170) REVERT: D 37 ASN cc_start: 0.7726 (m110) cc_final: 0.7403 (m-40) REVERT: D 85 GLN cc_start: 0.7747 (tp-100) cc_final: 0.7433 (tp-100) REVERT: D 91 GLN cc_start: 0.7673 (tp40) cc_final: 0.7464 (tp40) REVERT: D 123 PRO cc_start: 0.8746 (Cg_exo) cc_final: 0.8536 (Cg_endo) REVERT: D 126 TYR cc_start: 0.8619 (m-80) cc_final: 0.7092 (m-80) REVERT: E 21 VAL cc_start: 0.8367 (t) cc_final: 0.7871 (p) REVERT: E 33 LYS cc_start: 0.8353 (mtmm) cc_final: 0.7626 (mttp) REVERT: E 34 GLN cc_start: 0.8412 (tp40) cc_final: 0.8178 (tp40) REVERT: E 47 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7574 (mt-10) REVERT: E 57 LYS cc_start: 0.8799 (mttt) cc_final: 0.8251 (mmmm) REVERT: E 59 LYS cc_start: 0.8631 (mtmt) cc_final: 0.8135 (mtpp) REVERT: E 74 THR cc_start: 0.7759 (p) cc_final: 0.6773 (t) REVERT: E 90 LYS cc_start: 0.8189 (ttmt) cc_final: 0.7550 (ttmt) REVERT: E 97 VAL cc_start: 0.8539 (t) cc_final: 0.8182 (m) REVERT: E 110 GLU cc_start: 0.6883 (tp30) cc_final: 0.6593 (tp30) REVERT: E 123 ARG cc_start: 0.7519 (mtp85) cc_final: 0.6777 (mtm-85) REVERT: E 124 ILE cc_start: 0.7918 (tt) cc_final: 0.7645 (pt) REVERT: E 128 LYS cc_start: 0.7825 (mmtt) cc_final: 0.7476 (mmtt) REVERT: E 162 LYS cc_start: 0.8148 (ptmt) cc_final: 0.7573 (ptmt) REVERT: E 168 LYS cc_start: 0.7236 (ttmt) cc_final: 0.6993 (ttmt) REVERT: E 169 GLN cc_start: 0.7784 (mt0) cc_final: 0.7465 (mt0) REVERT: E 180 LEU cc_start: 0.8633 (mt) cc_final: 0.8199 (mt) REVERT: E 181 GLN cc_start: 0.7997 (mt0) cc_final: 0.7517 (mp10) REVERT: E 192 TYR cc_start: 0.7459 (t80) cc_final: 0.7159 (t80) REVERT: E 206 CYS cc_start: 0.8611 (t) cc_final: 0.8060 (t) REVERT: E 220 TYR cc_start: 0.7496 (m-80) cc_final: 0.7023 (m-80) REVERT: E 229 HIS cc_start: 0.7168 (t70) cc_final: 0.6909 (t70) REVERT: E 230 LYS cc_start: 0.8284 (mttt) cc_final: 0.7715 (mttt) REVERT: E 231 LYS cc_start: 0.8427 (mttp) cc_final: 0.7963 (mttp) REVERT: E 242 ASP cc_start: 0.7108 (m-30) cc_final: 0.6582 (m-30) REVERT: E 244 ASP cc_start: 0.7195 (m-30) cc_final: 0.6830 (m-30) REVERT: E 245 VAL cc_start: 0.8224 (t) cc_final: 0.7851 (p) REVERT: E 258 SER cc_start: 0.7766 (p) cc_final: 0.7380 (p) REVERT: E 264 MET cc_start: 0.7077 (mtm) cc_final: 0.6284 (mtm) REVERT: E 265 LYS cc_start: 0.7840 (mtmm) cc_final: 0.7611 (mtmm) REVERT: E 276 ARG cc_start: 0.8153 (mtt90) cc_final: 0.7731 (mtt180) REVERT: E 278 GLU cc_start: 0.7612 (mm-30) cc_final: 0.7267 (mm-30) REVERT: E 285 LYS cc_start: 0.8070 (ttmm) cc_final: 0.7678 (ttmm) REVERT: E 289 GLN cc_start: 0.7721 (mt0) cc_final: 0.7428 (mt0) REVERT: E 293 GLU cc_start: 0.7496 (tt0) cc_final: 0.7265 (tt0) REVERT: E 302 ASP cc_start: 0.6898 (t0) cc_final: 0.6321 (t0) REVERT: E 309 ILE cc_start: 0.7972 (tp) cc_final: 0.7585 (tt) REVERT: E 313 THR cc_start: 0.7566 (m) cc_final: 0.7020 (p) REVERT: E 332 ASN cc_start: 0.8055 (p0) cc_final: 0.7734 (p0) REVERT: E 336 CYS cc_start: 0.7143 (t) cc_final: 0.6812 (t) REVERT: E 346 SER cc_start: 0.8451 (m) cc_final: 0.7738 (p) REVERT: E 362 ARG cc_start: 0.7151 (ttt-90) cc_final: 0.6322 (ttt180) REVERT: E 364 MET cc_start: 0.6978 (mpp) cc_final: 0.6765 (mpp) REVERT: E 366 TYR cc_start: 0.7156 (m-80) cc_final: 0.6813 (m-80) REVERT: E 371 MET cc_start: 0.7538 (mtt) cc_final: 0.7126 (mtt) REVERT: E 372 LYS cc_start: 0.8613 (mtpt) cc_final: 0.8411 (mttm) REVERT: E 380 GLN cc_start: 0.7866 (pt0) cc_final: 0.7663 (pt0) REVERT: E 382 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7379 (mt-10) REVERT: E 388 GLU cc_start: 0.7513 (tp30) cc_final: 0.7091 (tp30) REVERT: E 389 GLU cc_start: 0.7708 (tt0) cc_final: 0.7340 (tt0) REVERT: E 392 ASN cc_start: 0.8011 (m-40) cc_final: 0.7710 (m-40) REVERT: E 396 GLU cc_start: 0.7753 (mt-10) cc_final: 0.7507 (mt-10) REVERT: E 397 ILE cc_start: 0.8466 (mt) cc_final: 0.8036 (mm) REVERT: E 427 LYS cc_start: 0.8406 (ttpp) cc_final: 0.7355 (tttp) REVERT: E 430 VAL cc_start: 0.8268 (t) cc_final: 0.7931 (p) REVERT: E 431 GLU cc_start: 0.7932 (mt-10) cc_final: 0.7293 (mt-10) REVERT: E 437 PHE cc_start: 0.8050 (m-80) cc_final: 0.7753 (m-80) REVERT: E 445 LYS cc_start: 0.8247 (ttmm) cc_final: 0.7985 (ttmm) REVERT: F 18 ARG cc_start: 0.7500 (mmm-85) cc_final: 0.7059 (mmm-85) REVERT: F 19 ILE cc_start: 0.8500 (tt) cc_final: 0.8231 (tp) REVERT: F 22 ILE cc_start: 0.7992 (mt) cc_final: 0.7537 (mp) REVERT: F 35 ASP cc_start: 0.7818 (m-30) cc_final: 0.7610 (m-30) REVERT: F 46 MET cc_start: 0.7249 (mmm) cc_final: 0.6936 (mtp) REVERT: F 67 LYS cc_start: 0.8141 (tttp) cc_final: 0.7712 (tttp) REVERT: F 68 ILE cc_start: 0.8087 (mm) cc_final: 0.7790 (mm) REVERT: F 81 THR cc_start: 0.7633 (p) cc_final: 0.7199 (m) REVERT: F 83 LYS cc_start: 0.7419 (mtmm) cc_final: 0.6681 (mtmm) REVERT: F 106 SER cc_start: 0.8458 (m) cc_final: 0.7633 (t) REVERT: F 115 LYS cc_start: 0.8082 (mtmt) cc_final: 0.7745 (mtmm) REVERT: F 124 ARG cc_start: 0.7490 (mtp85) cc_final: 0.7255 (mmm-85) REVERT: F 129 VAL cc_start: 0.7988 (t) cc_final: 0.7761 (m) REVERT: F 132 LYS cc_start: 0.7876 (ttmm) cc_final: 0.7080 (ttmm) REVERT: F 160 LYS cc_start: 0.7437 (ttpt) cc_final: 0.7141 (ttpt) REVERT: F 172 TYR cc_start: 0.7400 (m-80) cc_final: 0.7049 (m-80) REVERT: F 177 LYS cc_start: 0.8206 (mttt) cc_final: 0.7756 (mttt) REVERT: F 178 MET cc_start: 0.7663 (tpp) cc_final: 0.7356 (tpp) REVERT: F 179 ILE cc_start: 0.8182 (mm) cc_final: 0.7923 (mm) REVERT: F 186 LYS cc_start: 0.7991 (mttm) cc_final: 0.7553 (mttm) REVERT: F 216 ASP cc_start: 0.7562 (m-30) cc_final: 0.7256 (m-30) REVERT: F 224 PHE cc_start: 0.7708 (m-80) cc_final: 0.7438 (m-80) REVERT: F 234 LYS cc_start: 0.7733 (mttm) cc_final: 0.6866 (mttm) REVERT: F 241 THR cc_start: 0.8240 (m) cc_final: 0.7805 (t) REVERT: F 268 ILE cc_start: 0.8025 (mm) cc_final: 0.7624 (mm) REVERT: F 273 ARG cc_start: 0.8107 (mtt-85) cc_final: 0.7530 (mtt90) REVERT: F 276 ILE cc_start: 0.8047 (mt) cc_final: 0.7766 (mm) REVERT: F 282 GLU cc_start: 0.7493 (mt-10) cc_final: 0.6955 (mt-10) REVERT: F 286 GLU cc_start: 0.6966 (mt-10) cc_final: 0.6716 (mt-10) REVERT: F 291 ILE cc_start: 0.8513 (mt) cc_final: 0.8226 (mm) REVERT: F 314 ARG cc_start: 0.6702 (mmt180) cc_final: 0.6266 (mmt-90) REVERT: F 328 THR cc_start: 0.8523 (t) cc_final: 0.8179 (m) REVERT: F 329 ASN cc_start: 0.8223 (p0) cc_final: 0.7794 (p0) REVERT: F 348 ILE cc_start: 0.7710 (tp) cc_final: 0.6648 (tp) REVERT: F 352 ASP cc_start: 0.7400 (m-30) cc_final: 0.6868 (m-30) REVERT: F 353 ARG cc_start: 0.6856 (ttm110) cc_final: 0.6533 (ttm110) REVERT: F 362 TYR cc_start: 0.7291 (m-80) cc_final: 0.6996 (m-80) REVERT: F 365 LYS cc_start: 0.8664 (pttt) cc_final: 0.8188 (pttt) REVERT: F 382 MET cc_start: 0.7848 (ttm) cc_final: 0.7623 (ttp) REVERT: F 387 TYR cc_start: 0.8479 (m-80) cc_final: 0.8008 (m-80) REVERT: F 392 ARG cc_start: 0.7547 (ttp-110) cc_final: 0.6917 (ttp-110) REVERT: F 396 GLU cc_start: 0.7465 (mt-10) cc_final: 0.7216 (mt-10) REVERT: F 411 LEU cc_start: 0.7827 (mt) cc_final: 0.7581 (mt) REVERT: F 415 LYS cc_start: 0.8628 (tptt) cc_final: 0.8193 (ttmm) REVERT: F 437 SER cc_start: 0.8121 (m) cc_final: 0.7182 (p) REVERT: F 441 GLN cc_start: 0.7638 (mm-40) cc_final: 0.7230 (mm-40) REVERT: F 442 TYR cc_start: 0.7792 (m-80) cc_final: 0.7461 (m-80) REVERT: F 445 GLU cc_start: 0.7205 (mm-30) cc_final: 0.6957 (mm-30) REVERT: G 17 SER cc_start: 0.7967 (p) cc_final: 0.7671 (p) REVERT: G 21 VAL cc_start: 0.8020 (t) cc_final: 0.7739 (p) REVERT: G 22 LYS cc_start: 0.8033 (mmtp) cc_final: 0.7790 (mmtp) REVERT: G 28 GLU cc_start: 0.7640 (mt-10) cc_final: 0.7405 (mt-10) REVERT: G 42 GLN cc_start: 0.8393 (mm110) cc_final: 0.8159 (tp40) REVERT: G 57 LYS cc_start: 0.8541 (mttt) cc_final: 0.8163 (mmmm) REVERT: G 59 LYS cc_start: 0.8556 (mtmt) cc_final: 0.8209 (ttmt) REVERT: G 61 MET cc_start: 0.7438 (mmt) cc_final: 0.6994 (mmm) REVERT: G 79 LEU cc_start: 0.7913 (mt) cc_final: 0.7660 (mm) REVERT: G 105 GLU cc_start: 0.6928 (mt-10) cc_final: 0.6398 (mt-10) REVERT: G 106 ILE cc_start: 0.8350 (pt) cc_final: 0.8094 (pt) REVERT: G 113 MET cc_start: 0.6992 (tpt) cc_final: 0.6728 (tpt) REVERT: G 123 ARG cc_start: 0.6970 (ttm170) cc_final: 0.6461 (ttm170) REVERT: G 125 LYS cc_start: 0.8167 (mtmt) cc_final: 0.7651 (mtmt) REVERT: G 128 LYS cc_start: 0.8155 (tttt) cc_final: 0.7096 (tttt) REVERT: G 139 THR cc_start: 0.7951 (m) cc_final: 0.7670 (p) REVERT: G 147 MET cc_start: 0.5170 (mtm) cc_final: 0.4942 (mtm) REVERT: G 162 LYS cc_start: 0.8171 (tmtt) cc_final: 0.7813 (tmtt) REVERT: G 165 LYS cc_start: 0.7813 (pttp) cc_final: 0.7415 (pttp) REVERT: G 168 LYS cc_start: 0.8024 (tttm) cc_final: 0.7778 (tttm) REVERT: G 232 LYS cc_start: 0.7946 (mttt) cc_final: 0.7626 (mttt) REVERT: G 242 ASP cc_start: 0.7433 (m-30) cc_final: 0.7107 (m-30) REVERT: G 249 ARG cc_start: 0.7136 (tpt-90) cc_final: 0.6891 (tpp-160) REVERT: G 254 GLN cc_start: 0.7286 (mm-40) cc_final: 0.6613 (mm-40) REVERT: G 259 MET cc_start: 0.7575 (tpp) cc_final: 0.7159 (tpp) REVERT: G 260 MET cc_start: 0.7858 (mmt) cc_final: 0.7454 (mmt) REVERT: G 265 LYS cc_start: 0.7804 (ttpt) cc_final: 0.7295 (ttmm) REVERT: G 267 LYS cc_start: 0.8048 (tttp) cc_final: 0.7715 (tttp) REVERT: G 268 LYS cc_start: 0.8136 (mttt) cc_final: 0.7909 (mttt) REVERT: G 276 ARG cc_start: 0.7805 (mtt90) cc_final: 0.7598 (mtt-85) REVERT: G 278 GLU cc_start: 0.7713 (mt-10) cc_final: 0.7421 (mt-10) REVERT: G 280 ASN cc_start: 0.8514 (m110) cc_final: 0.8028 (m110) REVERT: G 284 ASN cc_start: 0.7561 (m-40) cc_final: 0.7082 (m-40) REVERT: G 288 ASP cc_start: 0.7664 (m-30) cc_final: 0.6832 (m-30) REVERT: G 331 SER cc_start: 0.8659 (t) cc_final: 0.8074 (p) REVERT: G 339 ARG cc_start: 0.7692 (mtp85) cc_final: 0.7076 (mmm-85) REVERT: G 372 LYS cc_start: 0.8400 (ttmt) cc_final: 0.8143 (mtpt) REVERT: G 373 GLN cc_start: 0.8406 (mt0) cc_final: 0.8124 (mt0) REVERT: G 382 GLU cc_start: 0.7247 (mt-10) cc_final: 0.6846 (mt-10) REVERT: G 384 ILE cc_start: 0.8036 (mt) cc_final: 0.7621 (mt) REVERT: G 392 ASN cc_start: 0.7944 (m-40) cc_final: 0.7384 (t0) REVERT: G 393 HIS cc_start: 0.7597 (t70) cc_final: 0.7027 (t70) REVERT: G 396 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6883 (mt-10) REVERT: G 400 LYS cc_start: 0.7992 (ptmt) cc_final: 0.7773 (ptmt) REVERT: G 414 ASN cc_start: 0.7738 (t0) cc_final: 0.7429 (t0) REVERT: G 415 LEU cc_start: 0.8110 (mt) cc_final: 0.7876 (mt) REVERT: G 422 LYS cc_start: 0.7191 (mttp) cc_final: 0.6987 (mttp) REVERT: G 427 LYS cc_start: 0.8306 (tttp) cc_final: 0.7855 (tptp) REVERT: G 431 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7614 (mt-10) REVERT: G 445 LYS cc_start: 0.7953 (mttm) cc_final: 0.7503 (mttm) REVERT: G 446 ILE cc_start: 0.8134 (mt) cc_final: 0.7628 (pt) REVERT: G 450 GLN cc_start: 0.7361 (mp-120) cc_final: 0.7156 (mp-120) REVERT: H 19 ILE cc_start: 0.8245 (tt) cc_final: 0.7961 (tt) REVERT: H 21 ARG cc_start: 0.7579 (mtm-85) cc_final: 0.6998 (mtm-85) REVERT: H 22 ILE cc_start: 0.7817 (mt) cc_final: 0.7390 (mm) REVERT: H 60 LEU cc_start: 0.7877 (tp) cc_final: 0.7614 (tt) REVERT: H 115 LYS cc_start: 0.8424 (mtmm) cc_final: 0.8197 (mtmm) REVERT: H 117 GLU cc_start: 0.6946 (tp30) cc_final: 0.5932 (tp30) REVERT: H 126 SER cc_start: 0.8494 (m) cc_final: 0.8184 (t) REVERT: H 133 GLU cc_start: 0.7542 (tt0) cc_final: 0.7189 (mt-10) REVERT: H 139 GLU cc_start: 0.7036 (tt0) cc_final: 0.6164 (tt0) REVERT: H 160 LYS cc_start: 0.8073 (mtmt) cc_final: 0.7707 (mtmt) REVERT: H 163 LEU cc_start: 0.8016 (mt) cc_final: 0.7658 (mt) REVERT: H 164 LYS cc_start: 0.7933 (ptmt) cc_final: 0.7422 (ptmt) REVERT: H 167 GLU cc_start: 0.7169 (mt-10) cc_final: 0.6760 (mt-10) REVERT: H 168 MET cc_start: 0.6630 (ttm) cc_final: 0.5930 (ttm) REVERT: H 169 GLU cc_start: 0.7677 (tt0) cc_final: 0.6862 (tt0) REVERT: H 178 MET cc_start: 0.7493 (tpp) cc_final: 0.7198 (tpp) REVERT: H 186 LYS cc_start: 0.8130 (ttpt) cc_final: 0.7468 (ttpt) REVERT: H 188 GLN cc_start: 0.7440 (mp10) cc_final: 0.7062 (mp10) REVERT: H 197 LYS cc_start: 0.8604 (mtpt) cc_final: 0.7836 (mtpt) REVERT: H 201 LYS cc_start: 0.8063 (ptmt) cc_final: 0.7647 (ptmt) REVERT: H 207 ARG cc_start: 0.7482 (ptp-170) cc_final: 0.6418 (mtm180) REVERT: H 213 ARG cc_start: 0.7500 (mtt90) cc_final: 0.6546 (mtt90) REVERT: H 214 ASP cc_start: 0.6497 (p0) cc_final: 0.5778 (p0) REVERT: H 216 ASP cc_start: 0.7968 (m-30) cc_final: 0.7699 (m-30) REVERT: H 220 SER cc_start: 0.8421 (p) cc_final: 0.7936 (t) REVERT: H 233 GLN cc_start: 0.7372 (tp40) cc_final: 0.6893 (tp-100) REVERT: H 234 LYS cc_start: 0.8192 (mttp) cc_final: 0.7792 (mttp) REVERT: H 235 ARG cc_start: 0.7426 (mmm-85) cc_final: 0.6904 (mtp85) REVERT: H 236 LYS cc_start: 0.8562 (ttpt) cc_final: 0.7658 (ttpp) REVERT: H 238 VAL cc_start: 0.8491 (t) cc_final: 0.8082 (p) REVERT: H 258 LEU cc_start: 0.8005 (mt) cc_final: 0.7781 (mm) REVERT: H 269 LYS cc_start: 0.7816 (mtpt) cc_final: 0.7196 (mtpt) REVERT: H 288 LYS cc_start: 0.8103 (mtmt) cc_final: 0.7715 (mtmt) REVERT: H 303 MET cc_start: 0.7564 (mmp) cc_final: 0.7143 (mmm) REVERT: H 329 ASN cc_start: 0.8274 (p0) cc_final: 0.7968 (p0) REVERT: H 330 ARG cc_start: 0.7864 (mmt-90) cc_final: 0.7469 (mmt-90) REVERT: H 332 ILE cc_start: 0.8216 (mt) cc_final: 0.7591 (tt) REVERT: H 377 GLU cc_start: 0.7071 (tp30) cc_final: 0.6327 (tp30) REVERT: H 380 VAL cc_start: 0.7952 (t) cc_final: 0.7696 (m) REVERT: H 392 ARG cc_start: 0.7669 (ttp-170) cc_final: 0.7329 (ttp80) REVERT: H 414 ARG cc_start: 0.7768 (mtp-110) cc_final: 0.7470 (mtp-110) REVERT: H 420 GLU cc_start: 0.7402 (tt0) cc_final: 0.6979 (tt0) REVERT: H 421 VAL cc_start: 0.8399 (t) cc_final: 0.8058 (t) REVERT: H 427 LYS cc_start: 0.7864 (mmtp) cc_final: 0.7637 (mtpp) REVERT: H 441 GLN cc_start: 0.8025 (mt0) cc_final: 0.7783 (mt0) REVERT: H 443 MET cc_start: 0.7590 (ttm) cc_final: 0.7337 (ttm) REVERT: I 17 SER cc_start: 0.7958 (m) cc_final: 0.7385 (t) REVERT: I 21 VAL cc_start: 0.7989 (t) cc_final: 0.7476 (m) REVERT: I 22 LYS cc_start: 0.8332 (mmpt) cc_final: 0.7976 (mmpt) REVERT: I 59 LYS cc_start: 0.7885 (mtmm) cc_final: 0.7546 (mtmm) REVERT: I 85 GLN cc_start: 0.7788 (mm-40) cc_final: 0.7480 (mm-40) REVERT: I 94 CYS cc_start: 0.8230 (t) cc_final: 0.7843 (t) REVERT: I 107 LYS cc_start: 0.7594 (pttt) cc_final: 0.7274 (ptpp) REVERT: I 114 GLU cc_start: 0.7132 (mt-10) cc_final: 0.6862 (mt-10) REVERT: I 125 LYS cc_start: 0.8106 (ttpp) cc_final: 0.7886 (ttpp) REVERT: I 126 GLU cc_start: 0.7104 (tt0) cc_final: 0.6754 (tt0) REVERT: I 128 LYS cc_start: 0.8247 (mmmt) cc_final: 0.7804 (mmmt) REVERT: I 130 VAL cc_start: 0.8638 (t) cc_final: 0.8368 (p) REVERT: I 137 GLU cc_start: 0.7365 (tt0) cc_final: 0.7004 (tt0) REVERT: I 162 LYS cc_start: 0.7749 (ttpt) cc_final: 0.7311 (ttpt) REVERT: I 171 LYS cc_start: 0.7903 (ttmt) cc_final: 0.7218 (ttpt) REVERT: I 175 SER cc_start: 0.8682 (m) cc_final: 0.8184 (t) REVERT: I 177 PHE cc_start: 0.8056 (t80) cc_final: 0.7841 (t80) REVERT: I 182 LYS cc_start: 0.8073 (mttm) cc_final: 0.7782 (mttm) REVERT: I 183 GLU cc_start: 0.7848 (mm-30) cc_final: 0.7528 (mm-30) REVERT: I 201 LYS cc_start: 0.7497 (ttmt) cc_final: 0.7226 (ttmm) REVERT: I 215 LEU cc_start: 0.8563 (tp) cc_final: 0.8060 (tp) REVERT: I 216 GLU cc_start: 0.7153 (tt0) cc_final: 0.6318 (tt0) REVERT: I 220 TYR cc_start: 0.7713 (m-80) cc_final: 0.7365 (m-80) REVERT: I 229 HIS cc_start: 0.7217 (t70) cc_final: 0.5980 (t-170) REVERT: I 230 LYS cc_start: 0.8060 (mttm) cc_final: 0.7765 (mttm) REVERT: I 232 LYS cc_start: 0.8309 (ttmm) cc_final: 0.8034 (ttmm) REVERT: I 235 ILE cc_start: 0.8514 (mp) cc_final: 0.8091 (mt) REVERT: I 240 LEU cc_start: 0.7323 (mt) cc_final: 0.6906 (mp) REVERT: I 244 ASP cc_start: 0.7278 (m-30) cc_final: 0.6932 (m-30) REVERT: I 259 MET cc_start: 0.7903 (mtp) cc_final: 0.6581 (mtp) REVERT: I 260 MET cc_start: 0.8110 (mtp) cc_final: 0.7176 (mtp) REVERT: I 262 GLN cc_start: 0.8194 (mt0) cc_final: 0.7747 (mt0) REVERT: I 263 LEU cc_start: 0.8678 (mt) cc_final: 0.8448 (tt) REVERT: I 267 LYS cc_start: 0.7471 (ttpp) cc_final: 0.7088 (ttpp) REVERT: I 268 LYS cc_start: 0.8229 (mtmt) cc_final: 0.7912 (mtpt) REVERT: I 274 LYS cc_start: 0.8412 (tptt) cc_final: 0.8133 (mtpp) REVERT: I 278 GLU cc_start: 0.7608 (mm-30) cc_final: 0.6944 (mm-30) REVERT: I 279 ILE cc_start: 0.8458 (mt) cc_final: 0.8251 (mm) REVERT: I 280 ASN cc_start: 0.8645 (m-40) cc_final: 0.8207 (m-40) REVERT: I 281 LYS cc_start: 0.8662 (mttt) cc_final: 0.8202 (mtpt) REVERT: I 287 ILE cc_start: 0.8322 (mt) cc_final: 0.8040 (mm) REVERT: I 289 GLN cc_start: 0.7832 (mt0) cc_final: 0.7515 (tt0) REVERT: I 316 HIS cc_start: 0.7423 (m170) cc_final: 0.7150 (m170) REVERT: I 317 ARG cc_start: 0.8123 (ttt-90) cc_final: 0.7815 (ttt-90) REVERT: I 320 GLU cc_start: 0.7268 (pt0) cc_final: 0.7033 (pt0) REVERT: I 332 ASN cc_start: 0.8719 (p0) cc_final: 0.8518 (p0) REVERT: I 335 ASN cc_start: 0.7337 (t0) cc_final: 0.6766 (t0) REVERT: I 370 GLU cc_start: 0.7385 (mt-10) cc_final: 0.6710 (mt-10) REVERT: I 372 LYS cc_start: 0.8071 (mtpt) cc_final: 0.7790 (mtpp) REVERT: I 374 ILE cc_start: 0.7877 (mt) cc_final: 0.7485 (mm) REVERT: I 391 LEU cc_start: 0.8129 (tp) cc_final: 0.7843 (tt) REVERT: I 392 ASN cc_start: 0.8303 (m-40) cc_final: 0.7770 (m110) REVERT: I 400 LYS cc_start: 0.8416 (mtpp) cc_final: 0.8154 (mtpp) REVERT: I 404 ARG cc_start: 0.7533 (mtt90) cc_final: 0.7038 (tpp80) REVERT: I 406 SER cc_start: 0.8774 (m) cc_final: 0.8353 (p) REVERT: I 432 GLU cc_start: 0.7846 (tt0) cc_final: 0.7181 (tp30) REVERT: I 438 TYR cc_start: 0.7745 (m-80) cc_final: 0.7079 (m-80) REVERT: I 445 LYS cc_start: 0.7887 (mtpp) cc_final: 0.7293 (mtpp) REVERT: I 446 ILE cc_start: 0.8273 (mt) cc_final: 0.7879 (mm) REVERT: I 455 MET cc_start: 0.5097 (mmm) cc_final: 0.4777 (mmm) REVERT: J 18 ARG cc_start: 0.7609 (mtp85) cc_final: 0.7289 (mtp85) REVERT: J 20 GLU cc_start: 0.7643 (mt-10) cc_final: 0.7265 (mp0) REVERT: J 28 ILE cc_start: 0.8418 (mm) cc_final: 0.8148 (mm) REVERT: J 38 GLU cc_start: 0.7861 (tp30) cc_final: 0.7570 (tp30) REVERT: J 46 MET cc_start: 0.7272 (mmt) cc_final: 0.6934 (mmt) REVERT: J 65 GLU cc_start: 0.7281 (tt0) cc_final: 0.7006 (tt0) REVERT: J 67 LYS cc_start: 0.7847 (mttp) cc_final: 0.7223 (mttp) REVERT: J 88 MET cc_start: 0.7188 (mmp) cc_final: 0.6924 (mmm) REVERT: J 115 LYS cc_start: 0.8105 (mtmt) cc_final: 0.7539 (mtmm) REVERT: J 117 GLU cc_start: 0.7614 (tp30) cc_final: 0.7092 (tp30) REVERT: J 126 SER cc_start: 0.8278 (m) cc_final: 0.7807 (t) REVERT: J 130 ARG cc_start: 0.7528 (ttm170) cc_final: 0.7112 (ttm-80) REVERT: J 139 GLU cc_start: 0.7223 (tt0) cc_final: 0.6872 (tt0) REVERT: J 160 LYS cc_start: 0.7569 (mttp) cc_final: 0.7264 (mttp) REVERT: J 172 TYR cc_start: 0.8060 (m-80) cc_final: 0.7696 (m-80) REVERT: J 178 MET cc_start: 0.7785 (tpp) cc_final: 0.7111 (tpp) REVERT: J 179 ILE cc_start: 0.8427 (mt) cc_final: 0.8185 (mt) REVERT: J 181 SER cc_start: 0.8472 (p) cc_final: 0.7984 (p) REVERT: J 184 LYS cc_start: 0.7929 (mttp) cc_final: 0.7523 (mttp) REVERT: J 186 LYS cc_start: 0.8335 (tttt) cc_final: 0.7762 (tttt) REVERT: J 192 VAL cc_start: 0.7546 (t) cc_final: 0.6986 (p) REVERT: J 204 LYS cc_start: 0.7731 (mtmm) cc_final: 0.7318 (mttp) REVERT: J 231 GLU cc_start: 0.7158 (mm-30) cc_final: 0.6409 (tt0) REVERT: J 234 LYS cc_start: 0.7693 (mtpt) cc_final: 0.7264 (mtpp) REVERT: J 236 LYS cc_start: 0.8172 (mtpt) cc_final: 0.7804 (mtpt) REVERT: J 241 THR cc_start: 0.7984 (m) cc_final: 0.7654 (t) REVERT: J 248 ASP cc_start: 0.7090 (m-30) cc_final: 0.6823 (m-30) REVERT: J 251 ASN cc_start: 0.8140 (m-40) cc_final: 0.7791 (m110) REVERT: J 253 ARG cc_start: 0.8130 (ptt-90) cc_final: 0.7862 (ptt180) REVERT: J 267 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7117 (mt-10) REVERT: J 269 LYS cc_start: 0.8108 (mmtp) cc_final: 0.7895 (mmtp) REVERT: J 275 GLN cc_start: 0.7339 (tt0) cc_final: 0.6926 (tt0) REVERT: J 279 LYS cc_start: 0.7876 (tppt) cc_final: 0.7478 (tppt) REVERT: J 285 GLU cc_start: 0.7172 (mm-30) cc_final: 0.6895 (mm-30) REVERT: J 303 MET cc_start: 0.7800 (mmp) cc_final: 0.6766 (mmp) REVERT: J 329 ASN cc_start: 0.7849 (p0) cc_final: 0.7259 (p0) REVERT: J 332 ILE cc_start: 0.8185 (mm) cc_final: 0.7945 (mm) REVERT: J 365 LYS cc_start: 0.7982 (ttpp) cc_final: 0.7456 (ttpp) REVERT: J 368 LYS cc_start: 0.8338 (ttmt) cc_final: 0.7963 (ttmm) REVERT: J 370 ILE cc_start: 0.8049 (mt) cc_final: 0.7822 (mt) REVERT: J 377 GLU cc_start: 0.7781 (tp30) cc_final: 0.7422 (tp30) REVERT: J 384 GLU cc_start: 0.7603 (mm-30) cc_final: 0.7155 (mm-30) REVERT: J 389 VAL cc_start: 0.8735 (t) cc_final: 0.8422 (p) REVERT: J 403 ILE cc_start: 0.8279 (mt) cc_final: 0.8017 (mm) REVERT: J 407 THR cc_start: 0.8041 (p) cc_final: 0.7739 (p) REVERT: J 410 SER cc_start: 0.8625 (t) cc_final: 0.8187 (p) REVERT: J 414 ARG cc_start: 0.8073 (ttt180) cc_final: 0.7764 (ttt180) REVERT: J 416 ARG cc_start: 0.7834 (ptt90) cc_final: 0.7362 (tmm-80) REVERT: J 420 GLU cc_start: 0.7398 (tt0) cc_final: 0.7000 (tt0) REVERT: J 422 GLN cc_start: 0.8098 (mm-40) cc_final: 0.7700 (mm110) REVERT: J 423 VAL cc_start: 0.8981 (t) cc_final: 0.8626 (m) REVERT: J 427 LYS cc_start: 0.8079 (mttm) cc_final: 0.7648 (mttm) REVERT: J 441 GLN cc_start: 0.7562 (mt0) cc_final: 0.7045 (mt0) REVERT: J 442 TYR cc_start: 0.7295 (m-80) cc_final: 0.6445 (m-10) REVERT: J 446 TYR cc_start: 0.7011 (m-80) cc_final: 0.6746 (m-80) REVERT: Q 65 LEU cc_start: 0.8260 (mt) cc_final: 0.8030 (mp) REVERT: Q 68 ASN cc_start: 0.7790 (m-40) cc_final: 0.7525 (m-40) REVERT: Q 90 ASP cc_start: 0.7525 (t0) cc_final: 0.7216 (t0) REVERT: R 59 MET cc_start: 0.6895 (tpp) cc_final: 0.6476 (tpp) REVERT: R 68 ASP cc_start: 0.8198 (t0) cc_final: 0.7893 (t0) REVERT: R 72 ARG cc_start: 0.7343 (mtt180) cc_final: 0.6951 (mtt180) REVERT: S 85 LEU cc_start: 0.7788 (mt) cc_final: 0.7547 (mt) REVERT: T 62 MET cc_start: 0.7772 (tpt) cc_final: 0.7424 (tpt) REVERT: T 68 ASP cc_start: 0.8271 (t0) cc_final: 0.8006 (t0) REVERT: T 83 TYR cc_start: 0.7146 (m-80) cc_final: 0.6808 (m-80) REVERT: U 72 ARG cc_start: 0.8177 (mtp85) cc_final: 0.7777 (mmm-85) REVERT: U 74 ILE cc_start: 0.8731 (mt) cc_final: 0.8293 (tp) REVERT: V 59 LYS cc_start: 0.8255 (tttm) cc_final: 0.7993 (tttm) REVERT: V 62 LEU cc_start: 0.7198 (mt) cc_final: 0.6929 (mt) REVERT: V 73 THR cc_start: 0.8066 (m) cc_final: 0.7804 (p) REVERT: V 77 LYS cc_start: 0.7830 (mttp) cc_final: 0.7599 (mttp) REVERT: V 92 ARG cc_start: 0.7963 (tpt-90) cc_final: 0.7746 (tpt-90) REVERT: V 93 GLN cc_start: 0.7703 (tp-100) cc_final: 0.7116 (tm-30) REVERT: W 90 MET cc_start: 0.7658 (mmt) cc_final: 0.7328 (mmp) REVERT: X 63 GLU cc_start: 0.7543 (mt-10) cc_final: 0.7139 (mt-10) REVERT: X 91 LYS cc_start: 0.8342 (tttt) cc_final: 0.7884 (tptt) outliers start: 0 outliers final: 0 residues processed: 1546 average time/residue: 0.2566 time to fit residues: 615.1727 Evaluate side-chains 1469 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1469 time to evaluate : 0.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 180 optimal weight: 0.9980 chunk 57 optimal weight: 0.9980 chunk 261 optimal weight: 0.0070 chunk 441 optimal weight: 4.9990 chunk 151 optimal weight: 2.9990 chunk 247 optimal weight: 0.9980 chunk 67 optimal weight: 4.9990 chunk 5 optimal weight: 1.9990 chunk 360 optimal weight: 2.9990 chunk 167 optimal weight: 0.6980 chunk 78 optimal weight: 1.9990 overall best weight: 0.7398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 92 ASN C 133 HIS ** C 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 304 ASN C 310 GLN D 113 GLN E 247 ASN E 316 HIS E 408 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 277 ASN G 236 GLN G 280 ASN G 305 HIS ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 ASN ** I 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 203 GLN I 393 HIS ** W 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3920 r_free = 0.3920 target = 0.153241 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3367 r_free = 0.3367 target = 0.115761 restraints weight = 75117.001| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.119361 restraints weight = 34056.116| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.121604 restraints weight = 18564.147| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 48)----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.123080 restraints weight = 11585.260| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 50)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.124046 restraints weight = 8135.363| |-----------------------------------------------------------------------------| r_work (final): 0.3451 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6895 moved from start: 0.3175 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 42288 Z= 0.147 Angle : 0.546 9.646 58418 Z= 0.292 Chirality : 0.040 0.196 6683 Planarity : 0.004 0.067 6399 Dihedral : 22.574 169.277 8216 Min Nonbonded Distance : 1.908 Molprobity Statistics. All-atom Clashscore : 8.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 0.05 % Allowed : 1.28 % Favored : 98.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.41 (0.13), residues: 4328 helix: 1.76 (0.11), residues: 2121 sheet: 0.10 (0.20), residues: 633 loop : 0.29 (0.16), residues: 1574 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG X 95 TYR 0.030 0.002 TYR H 401 PHE 0.033 0.002 PHE G 116 TRP 0.007 0.001 TRP D 152 HIS 0.013 0.001 HIS I 229 Details of bonding type rmsd covalent geometry : bond 0.00309 (42280) covalent geometry : angle 0.54433 (58409) hydrogen bonds : bond 0.03795 ( 2039) hydrogen bonds : angle 3.74729 ( 5511) metal coordination : bond 0.00749 ( 8) metal coordination : angle 3.87801 ( 9) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1551 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1549 time to evaluate : 1.330 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: A 888 MET cc_start: 0.0724 (ttt) cc_final: 0.0351 (ttt) REVERT: A 921 ILE cc_start: 0.7940 (mt) cc_final: 0.7632 (mt) REVERT: A 929 VAL cc_start: 0.8555 (t) cc_final: 0.8282 (m) REVERT: A 935 VAL cc_start: 0.8649 (t) cc_final: 0.8202 (p) REVERT: A 939 GLN cc_start: 0.7619 (mp10) cc_final: 0.7313 (mp10) REVERT: A 957 ARG cc_start: 0.8220 (mmm160) cc_final: 0.7752 (ttm-80) REVERT: A 967 HIS cc_start: 0.8212 (m90) cc_final: 0.7810 (m90) REVERT: A 971 ARG cc_start: 0.7849 (mtt90) cc_final: 0.7390 (tpp80) REVERT: A 972 ARG cc_start: 0.7759 (ttp80) cc_final: 0.7093 (ttp80) REVERT: A 974 LEU cc_start: 0.8636 (tp) cc_final: 0.8414 (mt) REVERT: A 1885 TYR cc_start: 0.8033 (t80) cc_final: 0.6039 (t80) REVERT: A 1891 GLU cc_start: 0.6873 (tm-30) cc_final: 0.6390 (tm-30) REVERT: A 1892 LYS cc_start: 0.8376 (ttmm) cc_final: 0.7995 (ttmt) REVERT: A 1893 ARG cc_start: 0.8106 (mtt180) cc_final: 0.7586 (mmt90) REVERT: A 1897 ARG cc_start: 0.7766 (ttp-110) cc_final: 0.7474 (ttp-110) REVERT: A 1902 GLU cc_start: 0.7379 (tp30) cc_final: 0.7055 (tp30) REVERT: A 1905 PHE cc_start: 0.7597 (t80) cc_final: 0.7342 (t80) REVERT: A 1906 GLN cc_start: 0.7788 (tp40) cc_final: 0.7533 (tp40) REVERT: A 1922 VAL cc_start: 0.7934 (t) cc_final: 0.7181 (t) REVERT: A 1923 LEU cc_start: 0.7513 (mt) cc_final: 0.7256 (mt) REVERT: A 1924 ASP cc_start: 0.7174 (m-30) cc_final: 0.6754 (m-30) REVERT: A 1926 CYS cc_start: 0.8000 (m) cc_final: 0.7357 (m) REVERT: A 1934 SER cc_start: 0.7656 (m) cc_final: 0.7392 (p) REVERT: A 1936 ILE cc_start: 0.8186 (mm) cc_final: 0.7927 (mm) REVERT: A 1948 PHE cc_start: 0.7910 (t80) cc_final: 0.6868 (t80) REVERT: A 1956 HIS cc_start: 0.7215 (t70) cc_final: 0.6895 (t70) REVERT: A 1964 GLN cc_start: 0.8163 (mt0) cc_final: 0.7735 (mt0) REVERT: A 1965 ARG cc_start: 0.8517 (mmt180) cc_final: 0.7949 (mtp85) REVERT: A 1966 LEU cc_start: 0.8480 (mt) cc_final: 0.7822 (mt) REVERT: A 1969 LEU cc_start: 0.8252 (mt) cc_final: 0.7826 (mt) REVERT: A 1970 SER cc_start: 0.8458 (p) cc_final: 0.8161 (m) REVERT: A 1971 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7437 (mt-10) REVERT: A 1972 ILE cc_start: 0.8559 (mm) cc_final: 0.8266 (mm) REVERT: A 1973 ILE cc_start: 0.8268 (mt) cc_final: 0.8058 (mt) REVERT: A 1974 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7003 (mm-30) REVERT: A 1975 ARG cc_start: 0.7959 (mpt180) cc_final: 0.7643 (mtm-85) REVERT: A 1978 PHE cc_start: 0.7792 (p90) cc_final: 0.7297 (p90) REVERT: A 1984 GLU cc_start: 0.6637 (tm-30) cc_final: 0.6202 (tm-30) REVERT: A 2002 ARG cc_start: 0.7686 (mtt180) cc_final: 0.7316 (tpp80) REVERT: A 2003 GLN cc_start: 0.8077 (tp40) cc_final: 0.7771 (tp40) REVERT: A 2009 GLN cc_start: 0.7683 (tt0) cc_final: 0.7225 (tt0) REVERT: A 2013 GLU cc_start: 0.7429 (tp30) cc_final: 0.6709 (tp30) REVERT: A 2019 ARG cc_start: 0.7488 (ptp-170) cc_final: 0.7278 (ptp-170) REVERT: A 2022 HIS cc_start: 0.6477 (t70) cc_final: 0.5573 (t70) REVERT: A 2024 ILE cc_start: 0.8848 (mt) cc_final: 0.8472 (mt) REVERT: A 2026 CYS cc_start: 0.7845 (m) cc_final: 0.6819 (m) REVERT: A 2068 MET cc_start: 0.4480 (mtt) cc_final: 0.3972 (mtt) REVERT: A 2071 MET cc_start: 0.7896 (mmm) cc_final: 0.7673 (mmm) REVERT: A 2076 GLU cc_start: 0.7595 (mt-10) cc_final: 0.7364 (mt-10) REVERT: B 262 SER cc_start: 0.8109 (t) cc_final: 0.7655 (p) REVERT: B 278 PHE cc_start: 0.7870 (m-80) cc_final: 0.7626 (m-80) REVERT: C 4 LEU cc_start: 0.8601 (tt) cc_final: 0.8330 (tt) REVERT: C 11 TYR cc_start: 0.7715 (t80) cc_final: 0.7177 (t80) REVERT: C 14 LYS cc_start: 0.8334 (mppt) cc_final: 0.7600 (mptt) REVERT: C 19 HIS cc_start: 0.7772 (p90) cc_final: 0.7108 (p-80) REVERT: C 25 ILE cc_start: 0.8652 (mt) cc_final: 0.8037 (tt) REVERT: C 27 ASN cc_start: 0.8466 (t0) cc_final: 0.8099 (t0) REVERT: C 56 TYR cc_start: 0.7852 (m-80) cc_final: 0.7387 (m-80) REVERT: C 57 ILE cc_start: 0.8625 (mp) cc_final: 0.8267 (mm) REVERT: C 61 GLN cc_start: 0.8167 (tt0) cc_final: 0.7869 (tt0) REVERT: C 62 LYS cc_start: 0.8708 (mttp) cc_final: 0.8289 (mmmm) REVERT: C 68 TRP cc_start: 0.8759 (m100) cc_final: 0.8147 (m100) REVERT: C 70 VAL cc_start: 0.8569 (p) cc_final: 0.8109 (m) REVERT: C 71 GLN cc_start: 0.8526 (tp40) cc_final: 0.8197 (tp40) REVERT: C 73 GLN cc_start: 0.8502 (mt0) cc_final: 0.8235 (mt0) REVERT: C 74 VAL cc_start: 0.8547 (t) cc_final: 0.8251 (t) REVERT: C 76 ASP cc_start: 0.7641 (m-30) cc_final: 0.7372 (m-30) REVERT: C 77 TYR cc_start: 0.8227 (t80) cc_final: 0.7676 (t80) REVERT: C 87 ASP cc_start: 0.7981 (t0) cc_final: 0.7482 (t0) REVERT: C 94 ILE cc_start: 0.8439 (mt) cc_final: 0.8074 (mm) REVERT: C 95 ILE cc_start: 0.8062 (tt) cc_final: 0.7485 (tt) REVERT: C 102 PHE cc_start: 0.8546 (m-80) cc_final: 0.8307 (m-10) REVERT: C 106 GLN cc_start: 0.8284 (mt0) cc_final: 0.7367 (mt0) REVERT: C 108 SER cc_start: 0.8828 (m) cc_final: 0.8271 (p) REVERT: C 111 GLU cc_start: 0.8272 (mt-10) cc_final: 0.6883 (mt-10) REVERT: C 113 LEU cc_start: 0.8556 (tp) cc_final: 0.8226 (tp) REVERT: C 124 ARG cc_start: 0.7407 (ptm-80) cc_final: 0.7012 (mtm110) REVERT: C 158 VAL cc_start: 0.8717 (t) cc_final: 0.8425 (p) REVERT: C 167 LYS cc_start: 0.8485 (tptm) cc_final: 0.8273 (mmmm) REVERT: C 205 VAL cc_start: 0.8318 (t) cc_final: 0.8011 (t) REVERT: C 208 ASP cc_start: 0.6776 (m-30) cc_final: 0.6363 (m-30) REVERT: C 215 ASP cc_start: 0.7606 (t0) cc_final: 0.6975 (t0) REVERT: C 218 ARG cc_start: 0.8104 (ttp-110) cc_final: 0.7473 (ttp-110) REVERT: C 219 ASP cc_start: 0.7899 (m-30) cc_final: 0.7648 (m-30) REVERT: C 224 LYS cc_start: 0.7776 (tttt) cc_final: 0.7554 (tttt) REVERT: C 225 LEU cc_start: 0.8121 (mm) cc_final: 0.7856 (mp) REVERT: C 226 LYS cc_start: 0.7710 (mptt) cc_final: 0.7431 (mptt) REVERT: C 238 LEU cc_start: 0.8791 (mt) cc_final: 0.8454 (mp) REVERT: C 253 GLU cc_start: 0.7700 (tt0) cc_final: 0.7496 (tt0) REVERT: C 279 GLU cc_start: 0.7846 (tp30) cc_final: 0.7611 (tp30) REVERT: C 283 ASN cc_start: 0.7919 (m110) cc_final: 0.7663 (m-40) REVERT: C 289 ILE cc_start: 0.9071 (mt) cc_final: 0.8803 (mt) REVERT: C 291 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7219 (mt-10) REVERT: C 292 MET cc_start: 0.7856 (mtt) cc_final: 0.7497 (mpp) REVERT: C 296 GLU cc_start: 0.8129 (tt0) cc_final: 0.7921 (tt0) REVERT: C 307 GLU cc_start: 0.7125 (mm-30) cc_final: 0.6796 (mm-30) REVERT: C 308 GLU cc_start: 0.8064 (pm20) cc_final: 0.7609 (pm20) REVERT: C 316 ASN cc_start: 0.8108 (m-40) cc_final: 0.7808 (m-40) REVERT: C 323 ASN cc_start: 0.8359 (m110) cc_final: 0.8063 (m110) REVERT: C 332 ARG cc_start: 0.8286 (tpt-90) cc_final: 0.8067 (tpp80) REVERT: C 361 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7178 (mm-30) REVERT: C 364 LYS cc_start: 0.8698 (ttpt) cc_final: 0.7915 (ttpp) REVERT: C 374 ASP cc_start: 0.8377 (m-30) cc_final: 0.7901 (m-30) REVERT: D 30 ARG cc_start: 0.8217 (ttm170) cc_final: 0.7735 (ttm170) REVERT: D 37 ASN cc_start: 0.7666 (m110) cc_final: 0.7338 (m-40) REVERT: D 123 PRO cc_start: 0.8786 (Cg_exo) cc_final: 0.8524 (Cg_endo) REVERT: D 126 TYR cc_start: 0.8431 (m-80) cc_final: 0.7081 (m-80) REVERT: E 21 VAL cc_start: 0.8309 (t) cc_final: 0.7790 (p) REVERT: E 54 GLU cc_start: 0.7824 (mt-10) cc_final: 0.7582 (mt-10) REVERT: E 57 LYS cc_start: 0.8804 (mttt) cc_final: 0.8256 (mmmm) REVERT: E 59 LYS cc_start: 0.8629 (mtmt) cc_final: 0.8128 (mtpp) REVERT: E 74 THR cc_start: 0.7749 (p) cc_final: 0.6628 (t) REVERT: E 90 LYS cc_start: 0.8269 (ttmt) cc_final: 0.7782 (ttmt) REVERT: E 97 VAL cc_start: 0.8520 (t) cc_final: 0.8159 (m) REVERT: E 110 GLU cc_start: 0.6858 (tp30) cc_final: 0.6592 (tp30) REVERT: E 113 MET cc_start: 0.6920 (tpt) cc_final: 0.6688 (tpp) REVERT: E 123 ARG cc_start: 0.7525 (mtp85) cc_final: 0.6845 (mtm-85) REVERT: E 124 ILE cc_start: 0.7880 (tt) cc_final: 0.7602 (pt) REVERT: E 128 LYS cc_start: 0.7824 (mmtt) cc_final: 0.7472 (mmtt) REVERT: E 168 LYS cc_start: 0.7258 (ttmt) cc_final: 0.7005 (ttmt) REVERT: E 169 GLN cc_start: 0.7806 (mt0) cc_final: 0.7486 (mt0) REVERT: E 180 LEU cc_start: 0.8621 (mt) cc_final: 0.8328 (mt) REVERT: E 181 GLN cc_start: 0.7925 (mt0) cc_final: 0.7369 (mt0) REVERT: E 192 TYR cc_start: 0.7427 (t80) cc_final: 0.7091 (t80) REVERT: E 206 CYS cc_start: 0.8614 (t) cc_final: 0.8038 (t) REVERT: E 220 TYR cc_start: 0.7463 (m-80) cc_final: 0.7032 (m-80) REVERT: E 229 HIS cc_start: 0.7142 (t70) cc_final: 0.6882 (t70) REVERT: E 230 LYS cc_start: 0.8289 (mttt) cc_final: 0.7650 (mttt) REVERT: E 231 LYS cc_start: 0.8417 (mttp) cc_final: 0.7937 (mttp) REVERT: E 242 ASP cc_start: 0.7065 (m-30) cc_final: 0.6558 (m-30) REVERT: E 244 ASP cc_start: 0.7132 (m-30) cc_final: 0.6831 (m-30) REVERT: E 245 VAL cc_start: 0.8178 (t) cc_final: 0.7902 (p) REVERT: E 247 ASN cc_start: 0.8002 (OUTLIER) cc_final: 0.7735 (m110) REVERT: E 258 SER cc_start: 0.7709 (p) cc_final: 0.7428 (p) REVERT: E 264 MET cc_start: 0.7058 (mtm) cc_final: 0.6011 (mtm) REVERT: E 265 LYS cc_start: 0.7848 (mtmm) cc_final: 0.7615 (mtmm) REVERT: E 276 ARG cc_start: 0.8147 (mtt90) cc_final: 0.7693 (mtt90) REVERT: E 278 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7234 (mm-30) REVERT: E 285 LYS cc_start: 0.8057 (ttmm) cc_final: 0.7559 (ttmm) REVERT: E 288 ASP cc_start: 0.7666 (m-30) cc_final: 0.7327 (m-30) REVERT: E 289 GLN cc_start: 0.7655 (mt0) cc_final: 0.7452 (mt0) REVERT: E 293 GLU cc_start: 0.7504 (tt0) cc_final: 0.7255 (tt0) REVERT: E 302 ASP cc_start: 0.6919 (t0) cc_final: 0.6470 (t0) REVERT: E 309 ILE cc_start: 0.7908 (tp) cc_final: 0.7527 (tt) REVERT: E 313 THR cc_start: 0.7586 (m) cc_final: 0.7084 (p) REVERT: E 332 ASN cc_start: 0.8137 (p0) cc_final: 0.7809 (p0) REVERT: E 336 CYS cc_start: 0.7152 (t) cc_final: 0.6791 (t) REVERT: E 346 SER cc_start: 0.8407 (m) cc_final: 0.7701 (p) REVERT: E 356 ASP cc_start: 0.6849 (t0) cc_final: 0.6476 (t0) REVERT: E 362 ARG cc_start: 0.7193 (ttt-90) cc_final: 0.6272 (ttt180) REVERT: E 366 TYR cc_start: 0.7104 (m-80) cc_final: 0.6762 (m-80) REVERT: E 371 MET cc_start: 0.7515 (mtt) cc_final: 0.7065 (mtt) REVERT: E 372 LYS cc_start: 0.8611 (mtpt) cc_final: 0.8395 (mttm) REVERT: E 380 GLN cc_start: 0.7854 (pt0) cc_final: 0.7648 (pt0) REVERT: E 388 GLU cc_start: 0.7492 (tp30) cc_final: 0.7101 (tp30) REVERT: E 389 GLU cc_start: 0.7693 (tt0) cc_final: 0.7287 (tt0) REVERT: E 392 ASN cc_start: 0.7967 (m-40) cc_final: 0.7490 (m-40) REVERT: E 393 HIS cc_start: 0.7776 (t70) cc_final: 0.7409 (t-170) REVERT: E 397 ILE cc_start: 0.8407 (mt) cc_final: 0.7941 (mm) REVERT: E 427 LYS cc_start: 0.8393 (ttpp) cc_final: 0.7072 (ttpp) REVERT: E 430 VAL cc_start: 0.8255 (t) cc_final: 0.7961 (p) REVERT: E 431 GLU cc_start: 0.7926 (mt-10) cc_final: 0.7251 (mt-10) REVERT: E 437 PHE cc_start: 0.7990 (m-80) cc_final: 0.7698 (m-80) REVERT: E 445 LYS cc_start: 0.8231 (ttmm) cc_final: 0.7982 (ttmm) REVERT: F 18 ARG cc_start: 0.7492 (mmm-85) cc_final: 0.7043 (mmm-85) REVERT: F 19 ILE cc_start: 0.8492 (tt) cc_final: 0.8192 (tp) REVERT: F 35 ASP cc_start: 0.7823 (m-30) cc_final: 0.7605 (m-30) REVERT: F 46 MET cc_start: 0.7266 (mmm) cc_final: 0.6923 (mtp) REVERT: F 61 GLU cc_start: 0.7512 (mm-30) cc_final: 0.7167 (mm-30) REVERT: F 67 LYS cc_start: 0.8144 (tttp) cc_final: 0.7733 (tttp) REVERT: F 68 ILE cc_start: 0.8114 (mm) cc_final: 0.7833 (mm) REVERT: F 81 THR cc_start: 0.7621 (p) cc_final: 0.7204 (m) REVERT: F 83 LYS cc_start: 0.7387 (mtmm) cc_final: 0.6907 (mtmm) REVERT: F 106 SER cc_start: 0.8406 (m) cc_final: 0.7517 (t) REVERT: F 115 LYS cc_start: 0.7968 (mtmt) cc_final: 0.7578 (mtmm) REVERT: F 124 ARG cc_start: 0.7445 (mtp85) cc_final: 0.7205 (mmm-85) REVERT: F 129 VAL cc_start: 0.8002 (t) cc_final: 0.7784 (m) REVERT: F 132 LYS cc_start: 0.7823 (ttmm) cc_final: 0.7196 (ttmm) REVERT: F 160 LYS cc_start: 0.7476 (ttpt) cc_final: 0.7172 (ttpt) REVERT: F 172 TYR cc_start: 0.7450 (m-80) cc_final: 0.7209 (m-80) REVERT: F 178 MET cc_start: 0.7639 (tpp) cc_final: 0.7367 (tpp) REVERT: F 179 ILE cc_start: 0.8157 (mm) cc_final: 0.7884 (mm) REVERT: F 186 LYS cc_start: 0.8004 (mttm) cc_final: 0.7527 (mttm) REVERT: F 224 PHE cc_start: 0.7732 (m-80) cc_final: 0.7512 (m-80) REVERT: F 234 LYS cc_start: 0.7732 (mttm) cc_final: 0.6982 (mttm) REVERT: F 241 THR cc_start: 0.8205 (m) cc_final: 0.7796 (t) REVERT: F 253 ARG cc_start: 0.7451 (ttm110) cc_final: 0.7181 (ttp80) REVERT: F 257 PHE cc_start: 0.8314 (p90) cc_final: 0.7996 (p90) REVERT: F 258 LEU cc_start: 0.8288 (mp) cc_final: 0.7923 (mm) REVERT: F 268 ILE cc_start: 0.8031 (mm) cc_final: 0.7740 (mm) REVERT: F 273 ARG cc_start: 0.8074 (mtt-85) cc_final: 0.7709 (mtt90) REVERT: F 276 ILE cc_start: 0.8014 (mt) cc_final: 0.7747 (mm) REVERT: F 282 GLU cc_start: 0.7441 (mt-10) cc_final: 0.6888 (mt-10) REVERT: F 286 GLU cc_start: 0.6889 (mt-10) cc_final: 0.6637 (mt-10) REVERT: F 291 ILE cc_start: 0.8496 (mt) cc_final: 0.8214 (mm) REVERT: F 305 ASP cc_start: 0.7620 (p0) cc_final: 0.7356 (p0) REVERT: F 314 ARG cc_start: 0.6725 (mmt180) cc_final: 0.6242 (mpt180) REVERT: F 316 LEU cc_start: 0.8056 (mp) cc_final: 0.7811 (mp) REVERT: F 317 GLU cc_start: 0.6896 (mt-10) cc_final: 0.6607 (mt-10) REVERT: F 328 THR cc_start: 0.8487 (t) cc_final: 0.8180 (m) REVERT: F 329 ASN cc_start: 0.8248 (p0) cc_final: 0.7584 (p0) REVERT: F 352 ASP cc_start: 0.7371 (m-30) cc_final: 0.6933 (m-30) REVERT: F 353 ARG cc_start: 0.6934 (ttm110) cc_final: 0.6418 (ttm110) REVERT: F 362 TYR cc_start: 0.7285 (m-80) cc_final: 0.7035 (m-80) REVERT: F 365 LYS cc_start: 0.8653 (pttt) cc_final: 0.8179 (pttt) REVERT: F 392 ARG cc_start: 0.7535 (ttp-110) cc_final: 0.6878 (ttp-110) REVERT: F 396 GLU cc_start: 0.7420 (mt-10) cc_final: 0.7190 (mt-10) REVERT: F 415 LYS cc_start: 0.8594 (tptt) cc_final: 0.8137 (ttmm) REVERT: F 430 TYR cc_start: 0.7752 (t80) cc_final: 0.7519 (t80) REVERT: F 437 SER cc_start: 0.8073 (m) cc_final: 0.7107 (p) REVERT: F 441 GLN cc_start: 0.7453 (mm-40) cc_final: 0.7116 (mm-40) REVERT: F 443 MET cc_start: 0.7466 (ttt) cc_final: 0.7259 (ttp) REVERT: F 445 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6876 (mm-30) REVERT: G 17 SER cc_start: 0.8037 (p) cc_final: 0.7817 (p) REVERT: G 21 VAL cc_start: 0.7996 (t) cc_final: 0.7701 (p) REVERT: G 22 LYS cc_start: 0.8002 (mmtp) cc_final: 0.7753 (mmtp) REVERT: G 42 GLN cc_start: 0.8341 (mm110) cc_final: 0.8102 (tp40) REVERT: G 57 LYS cc_start: 0.8521 (mttt) cc_final: 0.8129 (mmmm) REVERT: G 59 LYS cc_start: 0.8518 (mtmt) cc_final: 0.8051 (ttmt) REVERT: G 61 MET cc_start: 0.7419 (mmt) cc_final: 0.7186 (mpp) REVERT: G 79 LEU cc_start: 0.7908 (mt) cc_final: 0.7636 (mm) REVERT: G 106 ILE cc_start: 0.8328 (pt) cc_final: 0.8090 (pt) REVERT: G 113 MET cc_start: 0.6987 (tpt) cc_final: 0.6697 (tpt) REVERT: G 114 GLU cc_start: 0.6951 (mt-10) cc_final: 0.6749 (mt-10) REVERT: G 123 ARG cc_start: 0.6948 (ttm170) cc_final: 0.6287 (ttt90) REVERT: G 125 LYS cc_start: 0.8121 (mtmt) cc_final: 0.7737 (mtmt) REVERT: G 128 LYS cc_start: 0.8108 (tttt) cc_final: 0.7522 (tttt) REVERT: G 139 THR cc_start: 0.7980 (m) cc_final: 0.7692 (p) REVERT: G 162 LYS cc_start: 0.8161 (tmtt) cc_final: 0.7807 (tmtt) REVERT: G 165 LYS cc_start: 0.7719 (pttp) cc_final: 0.7112 (pttp) REVERT: G 168 LYS cc_start: 0.8010 (tttm) cc_final: 0.7748 (tttm) REVERT: G 173 ASP cc_start: 0.8356 (t0) cc_final: 0.8115 (t0) REVERT: G 183 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7110 (mm-30) REVERT: G 201 LYS cc_start: 0.7740 (mmmt) cc_final: 0.7336 (mmmt) REVERT: G 223 LEU cc_start: 0.8531 (tp) cc_final: 0.7839 (tp) REVERT: G 232 LYS cc_start: 0.7922 (mttt) cc_final: 0.7526 (mtpp) REVERT: G 233 GLU cc_start: 0.6758 (tm-30) cc_final: 0.6502 (tm-30) REVERT: G 242 ASP cc_start: 0.7379 (m-30) cc_final: 0.7041 (m-30) REVERT: G 254 GLN cc_start: 0.7265 (mm-40) cc_final: 0.6612 (mm-40) REVERT: G 260 MET cc_start: 0.7814 (mmt) cc_final: 0.7490 (mmt) REVERT: G 265 LYS cc_start: 0.7743 (ttpt) cc_final: 0.7218 (ttmm) REVERT: G 268 LYS cc_start: 0.8157 (mttt) cc_final: 0.7889 (mttt) REVERT: G 274 LYS cc_start: 0.8019 (tttp) cc_final: 0.7419 (ttmt) REVERT: G 278 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7351 (mt-10) REVERT: G 280 ASN cc_start: 0.8496 (m-40) cc_final: 0.8130 (m-40) REVERT: G 284 ASN cc_start: 0.7614 (m-40) cc_final: 0.7121 (m-40) REVERT: G 288 ASP cc_start: 0.7629 (m-30) cc_final: 0.6769 (m-30) REVERT: G 331 SER cc_start: 0.8681 (t) cc_final: 0.8064 (p) REVERT: G 353 ASP cc_start: 0.7686 (m-30) cc_final: 0.7470 (m-30) REVERT: G 372 LYS cc_start: 0.8396 (ttmt) cc_final: 0.8122 (mtpt) REVERT: G 373 GLN cc_start: 0.8359 (mt0) cc_final: 0.7972 (mt0) REVERT: G 382 GLU cc_start: 0.7303 (mt-10) cc_final: 0.6927 (mt-10) REVERT: G 384 ILE cc_start: 0.8026 (mt) cc_final: 0.7569 (mt) REVERT: G 392 ASN cc_start: 0.7936 (m-40) cc_final: 0.7358 (t0) REVERT: G 393 HIS cc_start: 0.7569 (t70) cc_final: 0.7270 (t70) REVERT: G 396 GLU cc_start: 0.7312 (mt-10) cc_final: 0.6959 (mt-10) REVERT: G 414 ASN cc_start: 0.7674 (t0) cc_final: 0.7322 (t0) REVERT: G 415 LEU cc_start: 0.8105 (mt) cc_final: 0.7894 (mt) REVERT: G 416 LEU cc_start: 0.8174 (mt) cc_final: 0.7909 (mm) REVERT: G 445 LYS cc_start: 0.7953 (mttm) cc_final: 0.7477 (mttm) REVERT: G 446 ILE cc_start: 0.8104 (mt) cc_final: 0.7602 (pt) REVERT: H 19 ILE cc_start: 0.8230 (tt) cc_final: 0.7927 (tt) REVERT: H 21 ARG cc_start: 0.7463 (mtm-85) cc_final: 0.7045 (mtm-85) REVERT: H 22 ILE cc_start: 0.7849 (mt) cc_final: 0.7386 (mm) REVERT: H 26 SER cc_start: 0.7218 (p) cc_final: 0.6749 (p) REVERT: H 29 ARG cc_start: 0.6908 (mpt90) cc_final: 0.6486 (mpt180) REVERT: H 46 MET cc_start: 0.7371 (mmm) cc_final: 0.7129 (mmm) REVERT: H 115 LYS cc_start: 0.8391 (mtmm) cc_final: 0.8172 (mtmm) REVERT: H 117 GLU cc_start: 0.6969 (tp30) cc_final: 0.5942 (tp30) REVERT: H 126 SER cc_start: 0.8497 (m) cc_final: 0.8259 (t) REVERT: H 133 GLU cc_start: 0.7538 (tt0) cc_final: 0.7165 (mt-10) REVERT: H 139 GLU cc_start: 0.6898 (tt0) cc_final: 0.6391 (tt0) REVERT: H 163 LEU cc_start: 0.7915 (mt) cc_final: 0.7605 (mt) REVERT: H 164 LYS cc_start: 0.7954 (ptmt) cc_final: 0.7518 (ptmt) REVERT: H 167 GLU cc_start: 0.7039 (mt-10) cc_final: 0.6749 (mt-10) REVERT: H 168 MET cc_start: 0.6262 (ttm) cc_final: 0.5758 (ttm) REVERT: H 169 GLU cc_start: 0.7482 (tt0) cc_final: 0.6866 (tt0) REVERT: H 186 LYS cc_start: 0.8138 (ttpt) cc_final: 0.7467 (ttpt) REVERT: H 188 GLN cc_start: 0.7430 (mp10) cc_final: 0.7042 (mp10) REVERT: H 197 LYS cc_start: 0.8529 (mtpt) cc_final: 0.7483 (mtpt) REVERT: H 201 LYS cc_start: 0.7985 (ptmt) cc_final: 0.7595 (ptmt) REVERT: H 204 LYS cc_start: 0.7767 (mtpt) cc_final: 0.7512 (mtpt) REVERT: H 207 ARG cc_start: 0.7507 (ptp-170) cc_final: 0.6430 (mtm180) REVERT: H 213 ARG cc_start: 0.7407 (mtt90) cc_final: 0.6983 (mtt90) REVERT: H 214 ASP cc_start: 0.6651 (p0) cc_final: 0.6207 (p0) REVERT: H 220 SER cc_start: 0.8434 (p) cc_final: 0.7974 (t) REVERT: H 234 LYS cc_start: 0.8138 (mttp) cc_final: 0.7719 (mttp) REVERT: H 236 LYS cc_start: 0.8530 (ttpt) cc_final: 0.7662 (ttpp) REVERT: H 238 VAL cc_start: 0.8508 (t) cc_final: 0.8131 (p) REVERT: H 264 ASP cc_start: 0.6684 (t0) cc_final: 0.6054 (t0) REVERT: H 269 LYS cc_start: 0.7834 (mtpt) cc_final: 0.7175 (mtpt) REVERT: H 274 GLU cc_start: 0.7282 (mt-10) cc_final: 0.7076 (mt-10) REVERT: H 288 LYS cc_start: 0.8085 (mtmt) cc_final: 0.7705 (mtmt) REVERT: H 303 MET cc_start: 0.7451 (mmp) cc_final: 0.7104 (mmm) REVERT: H 329 ASN cc_start: 0.8217 (p0) cc_final: 0.7936 (p0) REVERT: H 330 ARG cc_start: 0.7820 (mmt-90) cc_final: 0.7445 (mmt-90) REVERT: H 332 ILE cc_start: 0.8184 (mt) cc_final: 0.7587 (tt) REVERT: H 372 ARG cc_start: 0.8116 (mtt-85) cc_final: 0.7699 (mtt-85) REVERT: H 377 GLU cc_start: 0.6796 (tp30) cc_final: 0.6198 (tp30) REVERT: H 380 VAL cc_start: 0.8010 (t) cc_final: 0.7703 (p) REVERT: H 392 ARG cc_start: 0.7590 (ttp-170) cc_final: 0.7252 (ttp80) REVERT: H 401 TYR cc_start: 0.7699 (t80) cc_final: 0.7377 (t80) REVERT: H 414 ARG cc_start: 0.7781 (mtp-110) cc_final: 0.7562 (ttp-170) REVERT: H 420 GLU cc_start: 0.7418 (tt0) cc_final: 0.6965 (tt0) REVERT: H 421 VAL cc_start: 0.8370 (t) cc_final: 0.7997 (t) REVERT: H 443 MET cc_start: 0.7627 (ttm) cc_final: 0.7335 (ttm) REVERT: I 17 SER cc_start: 0.7901 (m) cc_final: 0.7255 (t) REVERT: I 21 VAL cc_start: 0.8018 (t) cc_final: 0.7503 (m) REVERT: I 22 LYS cc_start: 0.8321 (mmpt) cc_final: 0.7923 (mmpt) REVERT: I 43 GLU cc_start: 0.5963 (pp20) cc_final: 0.5097 (pp20) REVERT: I 44 ASN cc_start: 0.7122 (t0) cc_final: 0.6767 (t0) REVERT: I 54 GLU cc_start: 0.7500 (mm-30) cc_final: 0.7052 (mm-30) REVERT: I 57 LYS cc_start: 0.8403 (mttm) cc_final: 0.8184 (mttm) REVERT: I 59 LYS cc_start: 0.7862 (mtmm) cc_final: 0.7525 (mtmm) REVERT: I 85 GLN cc_start: 0.7779 (mm-40) cc_final: 0.7518 (mm-40) REVERT: I 94 CYS cc_start: 0.8141 (t) cc_final: 0.7803 (t) REVERT: I 100 GLU cc_start: 0.7399 (mt-10) cc_final: 0.7069 (mt-10) REVERT: I 107 LYS cc_start: 0.7470 (pttt) cc_final: 0.7106 (ptpp) REVERT: I 114 GLU cc_start: 0.7130 (mt-10) cc_final: 0.6896 (mt-10) REVERT: I 126 GLU cc_start: 0.7183 (tt0) cc_final: 0.6803 (tt0) REVERT: I 128 LYS cc_start: 0.8085 (mmmt) cc_final: 0.7565 (mmmt) REVERT: I 137 GLU cc_start: 0.7359 (tt0) cc_final: 0.7042 (tt0) REVERT: I 162 LYS cc_start: 0.7727 (ttpt) cc_final: 0.7272 (ttpt) REVERT: I 171 LYS cc_start: 0.7868 (ttmt) cc_final: 0.7111 (ttpt) REVERT: I 175 SER cc_start: 0.8694 (m) cc_final: 0.8188 (t) REVERT: I 177 PHE cc_start: 0.8073 (t80) cc_final: 0.7867 (t80) REVERT: I 182 LYS cc_start: 0.7996 (mttm) cc_final: 0.7634 (mttm) REVERT: I 183 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7265 (mm-30) REVERT: I 189 ASP cc_start: 0.7863 (m-30) cc_final: 0.7528 (m-30) REVERT: I 201 LYS cc_start: 0.7505 (ttmt) cc_final: 0.7175 (ttmm) REVERT: I 215 LEU cc_start: 0.8551 (tp) cc_final: 0.8171 (tp) REVERT: I 216 GLU cc_start: 0.7071 (tt0) cc_final: 0.6327 (tt0) REVERT: I 220 TYR cc_start: 0.7678 (m-80) cc_final: 0.7396 (m-80) REVERT: I 230 LYS cc_start: 0.8000 (mttm) cc_final: 0.7694 (mttm) REVERT: I 235 ILE cc_start: 0.8489 (mp) cc_final: 0.8082 (mt) REVERT: I 238 VAL cc_start: 0.8059 (m) cc_final: 0.7749 (p) REVERT: I 240 LEU cc_start: 0.7298 (mt) cc_final: 0.6944 (mp) REVERT: I 244 ASP cc_start: 0.7261 (m-30) cc_final: 0.7005 (m-30) REVERT: I 259 MET cc_start: 0.7953 (mtp) cc_final: 0.6851 (mtp) REVERT: I 260 MET cc_start: 0.8103 (mtp) cc_final: 0.7204 (mtp) REVERT: I 262 GLN cc_start: 0.8181 (mt0) cc_final: 0.7780 (mt0) REVERT: I 263 LEU cc_start: 0.8645 (mt) cc_final: 0.8341 (tt) REVERT: I 267 LYS cc_start: 0.7450 (ttpp) cc_final: 0.7139 (ttpp) REVERT: I 268 LYS cc_start: 0.8258 (mtmt) cc_final: 0.7913 (mtpt) REVERT: I 274 LYS cc_start: 0.8367 (tptt) cc_final: 0.8074 (mtpp) REVERT: I 278 GLU cc_start: 0.7603 (mm-30) cc_final: 0.6956 (mm-30) REVERT: I 280 ASN cc_start: 0.8604 (m-40) cc_final: 0.8202 (m-40) REVERT: I 281 LYS cc_start: 0.8657 (mttt) cc_final: 0.8195 (mtpt) REVERT: I 289 GLN cc_start: 0.7822 (mt0) cc_final: 0.7490 (tt0) REVERT: I 320 GLU cc_start: 0.7266 (pt0) cc_final: 0.6944 (pt0) REVERT: I 321 SER cc_start: 0.8747 (t) cc_final: 0.8196 (p) REVERT: I 335 ASN cc_start: 0.7286 (t0) cc_final: 0.6759 (t0) REVERT: I 357 ARG cc_start: 0.7435 (mtt90) cc_final: 0.6298 (mtt90) REVERT: I 359 MET cc_start: 0.7172 (mtm) cc_final: 0.6926 (mtm) REVERT: I 370 GLU cc_start: 0.7352 (mt-10) cc_final: 0.6797 (mt-10) REVERT: I 372 LYS cc_start: 0.8049 (mtpt) cc_final: 0.7764 (mtpp) REVERT: I 374 ILE cc_start: 0.7840 (mt) cc_final: 0.7434 (mm) REVERT: I 376 LYS cc_start: 0.8046 (tptp) cc_final: 0.7736 (tptp) REVERT: I 391 LEU cc_start: 0.8119 (tp) cc_final: 0.7836 (tt) REVERT: I 392 ASN cc_start: 0.8256 (m-40) cc_final: 0.7759 (m110) REVERT: I 400 LYS cc_start: 0.8389 (mtpp) cc_final: 0.8136 (mtpp) REVERT: I 404 ARG cc_start: 0.7675 (mtt90) cc_final: 0.7008 (mtt90) REVERT: I 406 SER cc_start: 0.8748 (m) cc_final: 0.8355 (p) REVERT: I 438 TYR cc_start: 0.7737 (m-80) cc_final: 0.7069 (m-80) REVERT: I 445 LYS cc_start: 0.7875 (mtpp) cc_final: 0.7279 (mtpp) REVERT: I 446 ILE cc_start: 0.8306 (mt) cc_final: 0.7904 (mm) REVERT: I 455 MET cc_start: 0.5054 (mmm) cc_final: 0.4608 (mmm) REVERT: J 18 ARG cc_start: 0.7590 (mtp85) cc_final: 0.7280 (mtp85) REVERT: J 20 GLU cc_start: 0.7639 (mt-10) cc_final: 0.7349 (mp0) REVERT: J 28 ILE cc_start: 0.8447 (mm) cc_final: 0.8123 (mm) REVERT: J 38 GLU cc_start: 0.7847 (tp30) cc_final: 0.7558 (tp30) REVERT: J 46 MET cc_start: 0.7304 (mmt) cc_final: 0.6934 (mmt) REVERT: J 67 LYS cc_start: 0.7789 (mttp) cc_final: 0.7234 (mttp) REVERT: J 88 MET cc_start: 0.7210 (mmp) cc_final: 0.6935 (mmm) REVERT: J 115 LYS cc_start: 0.8081 (mtmt) cc_final: 0.7557 (mtmm) REVERT: J 126 SER cc_start: 0.8224 (m) cc_final: 0.7772 (t) REVERT: J 130 ARG cc_start: 0.7512 (ttm170) cc_final: 0.7084 (ttm-80) REVERT: J 139 GLU cc_start: 0.7230 (tt0) cc_final: 0.6855 (tt0) REVERT: J 160 LYS cc_start: 0.7482 (mttp) cc_final: 0.7216 (mttp) REVERT: J 164 LYS cc_start: 0.8412 (ptmt) cc_final: 0.7611 (ptmt) REVERT: J 172 TYR cc_start: 0.8026 (m-80) cc_final: 0.7756 (m-80) REVERT: J 178 MET cc_start: 0.7741 (tpp) cc_final: 0.7197 (tpp) REVERT: J 179 ILE cc_start: 0.8425 (mt) cc_final: 0.8186 (mt) REVERT: J 181 SER cc_start: 0.8470 (p) cc_final: 0.8011 (p) REVERT: J 184 LYS cc_start: 0.7868 (mttp) cc_final: 0.7423 (mttp) REVERT: J 186 LYS cc_start: 0.8272 (tttt) cc_final: 0.7689 (tttt) REVERT: J 192 VAL cc_start: 0.7516 (t) cc_final: 0.6976 (p) REVERT: J 204 LYS cc_start: 0.7707 (mtmm) cc_final: 0.7308 (mttp) REVERT: J 231 GLU cc_start: 0.7162 (mm-30) cc_final: 0.6613 (tt0) REVERT: J 234 LYS cc_start: 0.7727 (mtpt) cc_final: 0.7230 (mtpp) REVERT: J 236 LYS cc_start: 0.8159 (mtpt) cc_final: 0.7794 (mtpt) REVERT: J 241 THR cc_start: 0.7949 (m) cc_final: 0.7648 (t) REVERT: J 248 ASP cc_start: 0.7084 (m-30) cc_final: 0.6790 (m-30) REVERT: J 251 ASN cc_start: 0.8112 (m-40) cc_final: 0.7673 (m110) REVERT: J 267 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7244 (mt-10) REVERT: J 269 LYS cc_start: 0.8091 (mmtp) cc_final: 0.7766 (mmtp) REVERT: J 275 GLN cc_start: 0.7344 (tt0) cc_final: 0.6894 (tt0) REVERT: J 284 ARG cc_start: 0.7334 (ttp80) cc_final: 0.7093 (ttt90) REVERT: J 285 GLU cc_start: 0.7098 (mm-30) cc_final: 0.6832 (mm-30) REVERT: J 303 MET cc_start: 0.7751 (mmp) cc_final: 0.6764 (mmp) REVERT: J 314 ARG cc_start: 0.6813 (mmt180) cc_final: 0.6429 (mmt180) REVERT: J 329 ASN cc_start: 0.7661 (p0) cc_final: 0.7081 (p0) REVERT: J 332 ILE cc_start: 0.8136 (mm) cc_final: 0.7889 (mm) REVERT: J 365 LYS cc_start: 0.7979 (ttpp) cc_final: 0.7444 (ttpp) REVERT: J 368 LYS cc_start: 0.8350 (ttmt) cc_final: 0.7959 (ttmm) REVERT: J 370 ILE cc_start: 0.8087 (mt) cc_final: 0.7864 (mt) REVERT: J 377 GLU cc_start: 0.7807 (tp30) cc_final: 0.7216 (mm-30) REVERT: J 384 GLU cc_start: 0.7636 (mm-30) cc_final: 0.7203 (mm-30) REVERT: J 389 VAL cc_start: 0.8771 (t) cc_final: 0.8408 (p) REVERT: J 390 LEU cc_start: 0.8496 (tp) cc_final: 0.8281 (tp) REVERT: J 403 ILE cc_start: 0.8285 (mt) cc_final: 0.8015 (mm) REVERT: J 407 THR cc_start: 0.8026 (p) cc_final: 0.7772 (p) REVERT: J 410 SER cc_start: 0.8600 (t) cc_final: 0.8177 (p) REVERT: J 414 ARG cc_start: 0.8035 (ttt180) cc_final: 0.7816 (ttt180) REVERT: J 416 ARG cc_start: 0.7826 (ptt90) cc_final: 0.7413 (tmm-80) REVERT: J 422 GLN cc_start: 0.8119 (mm-40) cc_final: 0.7807 (mm-40) REVERT: J 423 VAL cc_start: 0.8971 (t) cc_final: 0.8621 (m) REVERT: J 427 LYS cc_start: 0.8079 (mttm) cc_final: 0.7654 (mttm) REVERT: J 432 LEU cc_start: 0.7579 (mp) cc_final: 0.7276 (mt) REVERT: J 441 GLN cc_start: 0.7451 (mt0) cc_final: 0.7236 (mt0) REVERT: J 442 TYR cc_start: 0.7215 (m-80) cc_final: 0.6536 (m-10) REVERT: J 446 TYR cc_start: 0.6929 (m-80) cc_final: 0.6495 (m-80) REVERT: Q 65 LEU cc_start: 0.8257 (mt) cc_final: 0.8021 (mp) REVERT: Q 68 ASN cc_start: 0.7815 (m-40) cc_final: 0.7567 (m-40) REVERT: Q 90 ASP cc_start: 0.7492 (t0) cc_final: 0.7194 (t0) REVERT: R 59 MET cc_start: 0.6864 (tpp) cc_final: 0.6440 (tpp) REVERT: R 68 ASP cc_start: 0.8255 (t0) cc_final: 0.7947 (t0) REVERT: R 72 ARG cc_start: 0.7404 (mtt180) cc_final: 0.7030 (mtt180) REVERT: S 85 LEU cc_start: 0.7732 (mt) cc_final: 0.7496 (mt) REVERT: T 62 MET cc_start: 0.7713 (tpt) cc_final: 0.7353 (tpt) REVERT: T 68 ASP cc_start: 0.8296 (t0) cc_final: 0.7238 (t0) REVERT: T 83 TYR cc_start: 0.7062 (m-80) cc_final: 0.6684 (m-80) REVERT: T 109 HIS cc_start: 0.7556 (t-90) cc_final: 0.7217 (m90) REVERT: U 72 ARG cc_start: 0.8094 (mtp85) cc_final: 0.7724 (mmm-85) REVERT: U 74 ILE cc_start: 0.8709 (mt) cc_final: 0.8304 (tp) REVERT: V 59 LYS cc_start: 0.8306 (tttm) cc_final: 0.8038 (tttm) REVERT: V 73 THR cc_start: 0.8051 (m) cc_final: 0.7745 (p) REVERT: V 77 LYS cc_start: 0.7781 (mttp) cc_final: 0.7560 (mttp) REVERT: V 84 MET cc_start: 0.7348 (mmm) cc_final: 0.7086 (mmm) REVERT: V 92 ARG cc_start: 0.7905 (tpt-90) cc_final: 0.7669 (tpt-90) REVERT: V 93 GLN cc_start: 0.7694 (tp-100) cc_final: 0.7321 (tm-30) REVERT: W 90 MET cc_start: 0.7655 (mmt) cc_final: 0.7324 (mmp) REVERT: X 91 LYS cc_start: 0.8377 (tttt) cc_final: 0.7917 (tptt) outliers start: 2 outliers final: 0 residues processed: 1550 average time/residue: 0.2628 time to fit residues: 632.0591 Evaluate side-chains 1474 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1473 time to evaluate : 1.363 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 100 optimal weight: 3.9990 chunk 294 optimal weight: 0.6980 chunk 127 optimal weight: 1.9990 chunk 259 optimal weight: 0.9990 chunk 347 optimal weight: 9.9990 chunk 336 optimal weight: 1.9990 chunk 260 optimal weight: 2.9990 chunk 171 optimal weight: 1.9990 chunk 196 optimal weight: 0.6980 chunk 179 optimal weight: 0.9990 chunk 28 optimal weight: 0.9980 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 92 ASN C 133 HIS ** C 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 304 ASN C 387 HIS D 113 GLN ** E 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS E 408 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 188 GLN F 277 ASN F 369 GLN F 447 GLN G 236 GLN G 380 GLN ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 ASN H 404 GLN I 115 ASN I 203 GLN I 229 HIS I 373 GLN ** J 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3919 r_free = 0.3919 target = 0.153179 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3363 r_free = 0.3363 target = 0.115554 restraints weight = 75461.651| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.119158 restraints weight = 34247.987| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3453 r_free = 0.3453 target = 0.121410 restraints weight = 18671.617| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 48)----------------| | r_work = 0.3475 r_free = 0.3475 target = 0.122882 restraints weight = 11671.534| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3490 r_free = 0.3490 target = 0.123859 restraints weight = 8227.495| |-----------------------------------------------------------------------------| r_work (final): 0.3448 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6901 moved from start: 0.3349 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 42288 Z= 0.160 Angle : 0.556 12.003 58418 Z= 0.297 Chirality : 0.041 0.251 6683 Planarity : 0.004 0.061 6399 Dihedral : 22.559 169.545 8216 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 8.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.40 % Favored : 97.60 % Rotamer: Outliers : 0.00 % Allowed : 0.85 % Favored : 99.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.40 (0.13), residues: 4328 helix: 1.74 (0.11), residues: 2128 sheet: 0.10 (0.20), residues: 643 loop : 0.32 (0.16), residues: 1557 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG H 372 TYR 0.036 0.002 TYR A1885 PHE 0.025 0.001 PHE A 946 TRP 0.012 0.001 TRP A2015 HIS 0.009 0.001 HIS G 156 Details of bonding type rmsd covalent geometry : bond 0.00333 (42280) covalent geometry : angle 0.55454 (58409) hydrogen bonds : bond 0.03896 ( 2039) hydrogen bonds : angle 3.75928 ( 5511) metal coordination : bond 0.00834 ( 8) metal coordination : angle 3.80170 ( 9) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1537 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1537 time to evaluate : 1.433 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: A 888 MET cc_start: 0.0804 (ttt) cc_final: 0.0592 (ttt) REVERT: A 921 ILE cc_start: 0.7943 (mt) cc_final: 0.7648 (mt) REVERT: A 929 VAL cc_start: 0.8546 (t) cc_final: 0.8233 (m) REVERT: A 934 ASP cc_start: 0.7466 (m-30) cc_final: 0.7208 (m-30) REVERT: A 935 VAL cc_start: 0.8629 (t) cc_final: 0.8366 (p) REVERT: A 938 LEU cc_start: 0.8098 (mt) cc_final: 0.7825 (mt) REVERT: A 939 GLN cc_start: 0.7595 (mp10) cc_final: 0.7307 (mp10) REVERT: A 957 ARG cc_start: 0.7975 (mmm160) cc_final: 0.7643 (tpp80) REVERT: A 967 HIS cc_start: 0.8168 (m90) cc_final: 0.7866 (m90) REVERT: A 971 ARG cc_start: 0.7828 (mtt90) cc_final: 0.7397 (tpp80) REVERT: A 972 ARG cc_start: 0.7751 (ttp80) cc_final: 0.7080 (ttp80) REVERT: A 974 LEU cc_start: 0.8645 (tp) cc_final: 0.8381 (mt) REVERT: A 1891 GLU cc_start: 0.6942 (tm-30) cc_final: 0.6293 (tm-30) REVERT: A 1892 LYS cc_start: 0.8381 (ttmm) cc_final: 0.8053 (ttmt) REVERT: A 1893 ARG cc_start: 0.8098 (mtt180) cc_final: 0.7573 (ttm110) REVERT: A 1897 ARG cc_start: 0.7802 (ttp-110) cc_final: 0.7588 (ttp-110) REVERT: A 1902 GLU cc_start: 0.7341 (tp30) cc_final: 0.7055 (tp30) REVERT: A 1905 PHE cc_start: 0.7603 (t80) cc_final: 0.7333 (t80) REVERT: A 1906 GLN cc_start: 0.7855 (tp40) cc_final: 0.7580 (tp40) REVERT: A 1922 VAL cc_start: 0.7961 (t) cc_final: 0.7215 (t) REVERT: A 1923 LEU cc_start: 0.7445 (mt) cc_final: 0.7210 (mt) REVERT: A 1924 ASP cc_start: 0.7170 (m-30) cc_final: 0.6782 (m-30) REVERT: A 1925 PHE cc_start: 0.7965 (t80) cc_final: 0.7233 (t80) REVERT: A 1926 CYS cc_start: 0.8071 (m) cc_final: 0.7442 (m) REVERT: A 1934 SER cc_start: 0.7666 (m) cc_final: 0.7419 (p) REVERT: A 1936 ILE cc_start: 0.8200 (mm) cc_final: 0.7934 (mm) REVERT: A 1948 PHE cc_start: 0.7914 (t80) cc_final: 0.6817 (t80) REVERT: A 1956 HIS cc_start: 0.7173 (t70) cc_final: 0.6857 (t70) REVERT: A 1964 GLN cc_start: 0.8175 (mt0) cc_final: 0.7751 (mt0) REVERT: A 1965 ARG cc_start: 0.8528 (mmt180) cc_final: 0.8000 (mtp85) REVERT: A 1966 LEU cc_start: 0.8464 (mt) cc_final: 0.7856 (mt) REVERT: A 1969 LEU cc_start: 0.8290 (mt) cc_final: 0.7811 (mt) REVERT: A 1970 SER cc_start: 0.8473 (p) cc_final: 0.8155 (m) REVERT: A 1971 GLU cc_start: 0.7713 (mt-10) cc_final: 0.7457 (mt-10) REVERT: A 1972 ILE cc_start: 0.8544 (mm) cc_final: 0.8274 (mm) REVERT: A 1973 ILE cc_start: 0.8253 (mt) cc_final: 0.8033 (mt) REVERT: A 1974 GLU cc_start: 0.7510 (mm-30) cc_final: 0.7038 (mm-30) REVERT: A 1978 PHE cc_start: 0.7856 (p90) cc_final: 0.7331 (p90) REVERT: A 1984 GLU cc_start: 0.6650 (tm-30) cc_final: 0.6220 (tm-30) REVERT: A 2002 ARG cc_start: 0.7670 (mtt180) cc_final: 0.7261 (tpp80) REVERT: A 2003 GLN cc_start: 0.8062 (tp40) cc_final: 0.7803 (tp40) REVERT: A 2009 GLN cc_start: 0.7803 (tt0) cc_final: 0.7354 (tt0) REVERT: A 2013 GLU cc_start: 0.7463 (tp30) cc_final: 0.6703 (tp30) REVERT: A 2015 TRP cc_start: 0.6404 (m100) cc_final: 0.6194 (m100) REVERT: A 2019 ARG cc_start: 0.7504 (ptp-170) cc_final: 0.7287 (ptp-170) REVERT: A 2022 HIS cc_start: 0.6500 (t70) cc_final: 0.5598 (t70) REVERT: A 2024 ILE cc_start: 0.8786 (mt) cc_final: 0.8455 (mt) REVERT: A 2026 CYS cc_start: 0.7846 (m) cc_final: 0.6806 (m) REVERT: A 2068 MET cc_start: 0.4521 (mtt) cc_final: 0.3999 (mtt) REVERT: A 2071 MET cc_start: 0.7927 (mmm) cc_final: 0.7709 (mmm) REVERT: A 2076 GLU cc_start: 0.7588 (mt-10) cc_final: 0.7376 (mt-10) REVERT: B 262 SER cc_start: 0.8027 (t) cc_final: 0.7590 (p) REVERT: B 278 PHE cc_start: 0.7858 (m-80) cc_final: 0.7622 (m-80) REVERT: C 11 TYR cc_start: 0.7745 (t80) cc_final: 0.7208 (t80) REVERT: C 14 LYS cc_start: 0.8351 (mppt) cc_final: 0.7567 (mptt) REVERT: C 19 HIS cc_start: 0.7772 (p90) cc_final: 0.7108 (p-80) REVERT: C 25 ILE cc_start: 0.8648 (mt) cc_final: 0.8145 (tt) REVERT: C 31 ARG cc_start: 0.8161 (mtm-85) cc_final: 0.7797 (mtm-85) REVERT: C 44 GLN cc_start: 0.8117 (mt0) cc_final: 0.7782 (mt0) REVERT: C 56 TYR cc_start: 0.7822 (m-80) cc_final: 0.7380 (m-80) REVERT: C 57 ILE cc_start: 0.8632 (mp) cc_final: 0.8199 (mm) REVERT: C 61 GLN cc_start: 0.8195 (tt0) cc_final: 0.7935 (tt0) REVERT: C 62 LYS cc_start: 0.8693 (mttp) cc_final: 0.8341 (mmmm) REVERT: C 68 TRP cc_start: 0.8774 (m100) cc_final: 0.8132 (m100) REVERT: C 70 VAL cc_start: 0.8579 (p) cc_final: 0.8225 (m) REVERT: C 71 GLN cc_start: 0.8567 (tp40) cc_final: 0.8215 (tp40) REVERT: C 72 ARG cc_start: 0.7637 (tpt90) cc_final: 0.6269 (tpm170) REVERT: C 73 GLN cc_start: 0.8513 (mt0) cc_final: 0.8207 (mt0) REVERT: C 76 ASP cc_start: 0.7670 (m-30) cc_final: 0.5969 (m-30) REVERT: C 77 TYR cc_start: 0.8272 (t80) cc_final: 0.7713 (t80) REVERT: C 87 ASP cc_start: 0.7996 (t0) cc_final: 0.7454 (t0) REVERT: C 94 ILE cc_start: 0.8394 (mt) cc_final: 0.8078 (mm) REVERT: C 95 ILE cc_start: 0.8067 (tt) cc_final: 0.7565 (tt) REVERT: C 97 GLU cc_start: 0.7300 (mm-30) cc_final: 0.7056 (mm-30) REVERT: C 108 SER cc_start: 0.8849 (m) cc_final: 0.8321 (p) REVERT: C 110 ASN cc_start: 0.8196 (p0) cc_final: 0.7968 (p0) REVERT: C 111 GLU cc_start: 0.8203 (mt-10) cc_final: 0.7395 (mt-10) REVERT: C 113 LEU cc_start: 0.8616 (tp) cc_final: 0.8293 (tp) REVERT: C 142 GLU cc_start: 0.7115 (mp0) cc_final: 0.6344 (mp0) REVERT: C 145 CYS cc_start: 0.8144 (p) cc_final: 0.7940 (p) REVERT: C 158 VAL cc_start: 0.8708 (t) cc_final: 0.8459 (p) REVERT: C 167 LYS cc_start: 0.8503 (tptm) cc_final: 0.8285 (mmmm) REVERT: C 204 GLN cc_start: 0.7795 (tp40) cc_final: 0.7217 (tp40) REVERT: C 205 VAL cc_start: 0.8352 (t) cc_final: 0.8041 (t) REVERT: C 208 ASP cc_start: 0.6747 (m-30) cc_final: 0.6307 (m-30) REVERT: C 215 ASP cc_start: 0.7621 (t0) cc_final: 0.7023 (t0) REVERT: C 218 ARG cc_start: 0.8110 (ttp-110) cc_final: 0.7497 (tmm-80) REVERT: C 225 LEU cc_start: 0.8154 (mm) cc_final: 0.7899 (mp) REVERT: C 226 LYS cc_start: 0.7726 (mptt) cc_final: 0.7472 (mptt) REVERT: C 238 LEU cc_start: 0.8779 (mt) cc_final: 0.8561 (mm) REVERT: C 253 GLU cc_start: 0.7679 (tt0) cc_final: 0.7476 (tt0) REVERT: C 279 GLU cc_start: 0.7793 (tp30) cc_final: 0.7566 (tp30) REVERT: C 289 ILE cc_start: 0.9068 (mt) cc_final: 0.8766 (mt) REVERT: C 291 GLU cc_start: 0.7558 (mt-10) cc_final: 0.7206 (mt-10) REVERT: C 308 GLU cc_start: 0.8067 (pm20) cc_final: 0.7287 (pm20) REVERT: C 316 ASN cc_start: 0.8058 (m-40) cc_final: 0.7738 (m110) REVERT: C 323 ASN cc_start: 0.8383 (m110) cc_final: 0.8168 (m-40) REVERT: C 354 ASN cc_start: 0.7749 (p0) cc_final: 0.7321 (t0) REVERT: C 361 GLU cc_start: 0.8175 (mm-30) cc_final: 0.7630 (mm-30) REVERT: C 364 LYS cc_start: 0.8628 (ttpt) cc_final: 0.8252 (ttpp) REVERT: C 374 ASP cc_start: 0.8361 (m-30) cc_final: 0.7900 (m-30) REVERT: D 30 ARG cc_start: 0.8210 (ttm170) cc_final: 0.7719 (ttm170) REVERT: D 37 ASN cc_start: 0.7759 (m110) cc_final: 0.7463 (m-40) REVERT: D 123 PRO cc_start: 0.8867 (Cg_exo) cc_final: 0.8578 (Cg_endo) REVERT: D 126 TYR cc_start: 0.8404 (m-80) cc_final: 0.7755 (m-80) REVERT: E 21 VAL cc_start: 0.8332 (t) cc_final: 0.7810 (p) REVERT: E 34 GLN cc_start: 0.8391 (tp40) cc_final: 0.8121 (tp40) REVERT: E 57 LYS cc_start: 0.8809 (mttt) cc_final: 0.8276 (mmmm) REVERT: E 59 LYS cc_start: 0.8589 (mtmt) cc_final: 0.8099 (mtpp) REVERT: E 74 THR cc_start: 0.7741 (p) cc_final: 0.6621 (t) REVERT: E 90 LYS cc_start: 0.8265 (ttmt) cc_final: 0.7773 (ttmt) REVERT: E 110 GLU cc_start: 0.6863 (tp30) cc_final: 0.6576 (tp30) REVERT: E 123 ARG cc_start: 0.7522 (mtp85) cc_final: 0.6847 (mtm-85) REVERT: E 124 ILE cc_start: 0.7920 (tt) cc_final: 0.7650 (pt) REVERT: E 128 LYS cc_start: 0.7792 (mmtt) cc_final: 0.7464 (mmtt) REVERT: E 162 LYS cc_start: 0.8125 (ptmt) cc_final: 0.7556 (ptmt) REVERT: E 168 LYS cc_start: 0.7267 (ttmt) cc_final: 0.6996 (ttmt) REVERT: E 169 GLN cc_start: 0.7780 (mt0) cc_final: 0.7461 (mt0) REVERT: E 180 LEU cc_start: 0.8632 (mt) cc_final: 0.8313 (mt) REVERT: E 181 GLN cc_start: 0.7919 (mt0) cc_final: 0.7375 (mt0) REVERT: E 192 TYR cc_start: 0.7431 (t80) cc_final: 0.7099 (t80) REVERT: E 206 CYS cc_start: 0.8603 (t) cc_final: 0.8039 (t) REVERT: E 220 TYR cc_start: 0.7442 (m-80) cc_final: 0.7010 (m-80) REVERT: E 229 HIS cc_start: 0.7189 (t70) cc_final: 0.6837 (t70) REVERT: E 230 LYS cc_start: 0.8281 (mttt) cc_final: 0.7652 (mttt) REVERT: E 231 LYS cc_start: 0.8435 (mttp) cc_final: 0.7955 (mttp) REVERT: E 242 ASP cc_start: 0.7068 (m-30) cc_final: 0.6595 (m-30) REVERT: E 244 ASP cc_start: 0.7205 (m-30) cc_final: 0.6716 (m-30) REVERT: E 245 VAL cc_start: 0.8191 (t) cc_final: 0.7828 (p) REVERT: E 258 SER cc_start: 0.7703 (p) cc_final: 0.7451 (p) REVERT: E 264 MET cc_start: 0.6989 (mtm) cc_final: 0.5991 (mtm) REVERT: E 265 LYS cc_start: 0.7879 (mtmm) cc_final: 0.7633 (mtmm) REVERT: E 267 LYS cc_start: 0.7833 (mttp) cc_final: 0.7574 (mttp) REVERT: E 268 LYS cc_start: 0.7737 (mtmm) cc_final: 0.7356 (mtmm) REVERT: E 276 ARG cc_start: 0.8168 (mtt90) cc_final: 0.7639 (mtt90) REVERT: E 278 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7224 (mm-30) REVERT: E 285 LYS cc_start: 0.8046 (ttmm) cc_final: 0.7607 (ttmm) REVERT: E 288 ASP cc_start: 0.7665 (m-30) cc_final: 0.7358 (m-30) REVERT: E 289 GLN cc_start: 0.7684 (mt0) cc_final: 0.7445 (mt0) REVERT: E 293 GLU cc_start: 0.7533 (tt0) cc_final: 0.7254 (tt0) REVERT: E 302 ASP cc_start: 0.6889 (t0) cc_final: 0.6460 (t0) REVERT: E 309 ILE cc_start: 0.7903 (tp) cc_final: 0.7529 (tt) REVERT: E 313 THR cc_start: 0.7613 (m) cc_final: 0.7089 (p) REVERT: E 323 ILE cc_start: 0.8204 (mt) cc_final: 0.7677 (tt) REVERT: E 332 ASN cc_start: 0.8189 (p0) cc_final: 0.7794 (p0) REVERT: E 336 CYS cc_start: 0.7130 (t) cc_final: 0.6785 (t) REVERT: E 346 SER cc_start: 0.8432 (m) cc_final: 0.7695 (p) REVERT: E 356 ASP cc_start: 0.6841 (t0) cc_final: 0.6475 (t0) REVERT: E 364 MET cc_start: 0.6962 (mpp) cc_final: 0.6641 (mpp) REVERT: E 366 TYR cc_start: 0.7122 (m-80) cc_final: 0.6816 (m-80) REVERT: E 371 MET cc_start: 0.7535 (mtt) cc_final: 0.7102 (mtt) REVERT: E 372 LYS cc_start: 0.8628 (mtpt) cc_final: 0.8412 (mttm) REVERT: E 380 GLN cc_start: 0.7893 (pt0) cc_final: 0.7620 (pt0) REVERT: E 388 GLU cc_start: 0.7483 (tp30) cc_final: 0.7097 (tp30) REVERT: E 389 GLU cc_start: 0.7695 (tt0) cc_final: 0.7293 (tt0) REVERT: E 392 ASN cc_start: 0.8016 (m-40) cc_final: 0.7543 (m-40) REVERT: E 393 HIS cc_start: 0.7801 (t70) cc_final: 0.7457 (t-170) REVERT: E 397 ILE cc_start: 0.8384 (mt) cc_final: 0.7911 (mm) REVERT: E 427 LYS cc_start: 0.8398 (ttpp) cc_final: 0.7248 (ttpp) REVERT: E 430 VAL cc_start: 0.8192 (t) cc_final: 0.7936 (p) REVERT: E 431 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7228 (mt-10) REVERT: E 445 LYS cc_start: 0.8245 (ttmm) cc_final: 0.7989 (ttmm) REVERT: F 18 ARG cc_start: 0.7488 (mmm-85) cc_final: 0.7016 (mmm-85) REVERT: F 19 ILE cc_start: 0.8467 (tt) cc_final: 0.8177 (tp) REVERT: F 46 MET cc_start: 0.7267 (mmm) cc_final: 0.6922 (mtp) REVERT: F 61 GLU cc_start: 0.7433 (mm-30) cc_final: 0.7228 (mm-30) REVERT: F 67 LYS cc_start: 0.8160 (tttp) cc_final: 0.7713 (tttp) REVERT: F 68 ILE cc_start: 0.8080 (mm) cc_final: 0.7810 (mm) REVERT: F 83 LYS cc_start: 0.7398 (mtmm) cc_final: 0.6638 (mtmm) REVERT: F 106 SER cc_start: 0.8435 (m) cc_final: 0.7514 (t) REVERT: F 115 LYS cc_start: 0.8001 (mtmt) cc_final: 0.7664 (mtmm) REVERT: F 124 ARG cc_start: 0.7478 (mtp85) cc_final: 0.7255 (mmm-85) REVERT: F 129 VAL cc_start: 0.7948 (t) cc_final: 0.7694 (m) REVERT: F 132 LYS cc_start: 0.8043 (ttmm) cc_final: 0.7467 (ttmm) REVERT: F 160 LYS cc_start: 0.7564 (ttpt) cc_final: 0.7233 (ttpt) REVERT: F 172 TYR cc_start: 0.7417 (m-80) cc_final: 0.7081 (m-80) REVERT: F 178 MET cc_start: 0.7665 (tpp) cc_final: 0.7385 (tpp) REVERT: F 179 ILE cc_start: 0.8162 (mm) cc_final: 0.7899 (mm) REVERT: F 186 LYS cc_start: 0.7996 (mttm) cc_final: 0.7566 (mttm) REVERT: F 216 ASP cc_start: 0.7731 (m-30) cc_final: 0.7378 (m-30) REVERT: F 234 LYS cc_start: 0.7708 (mttm) cc_final: 0.6861 (mttm) REVERT: F 237 GLU cc_start: 0.6653 (tt0) cc_final: 0.6003 (tt0) REVERT: F 241 THR cc_start: 0.8204 (m) cc_final: 0.7799 (t) REVERT: F 253 ARG cc_start: 0.7404 (ttm110) cc_final: 0.7151 (ttp80) REVERT: F 258 LEU cc_start: 0.8270 (mp) cc_final: 0.7921 (mm) REVERT: F 268 ILE cc_start: 0.8038 (mm) cc_final: 0.7758 (mm) REVERT: F 273 ARG cc_start: 0.8086 (mtt-85) cc_final: 0.7676 (mtt-85) REVERT: F 276 ILE cc_start: 0.8047 (mt) cc_final: 0.7764 (mm) REVERT: F 282 GLU cc_start: 0.7446 (mt-10) cc_final: 0.6895 (mt-10) REVERT: F 286 GLU cc_start: 0.6859 (mt-10) cc_final: 0.6491 (mt-10) REVERT: F 291 ILE cc_start: 0.8490 (mt) cc_final: 0.8223 (mm) REVERT: F 314 ARG cc_start: 0.6753 (mmt180) cc_final: 0.6219 (mpt180) REVERT: F 317 GLU cc_start: 0.6838 (mt-10) cc_final: 0.6535 (mt-10) REVERT: F 328 THR cc_start: 0.8493 (t) cc_final: 0.8213 (m) REVERT: F 329 ASN cc_start: 0.8252 (p0) cc_final: 0.7927 (p0) REVERT: F 348 ILE cc_start: 0.7682 (tp) cc_final: 0.6598 (tp) REVERT: F 352 ASP cc_start: 0.7405 (m-30) cc_final: 0.6850 (m-30) REVERT: F 353 ARG cc_start: 0.6828 (ttm110) cc_final: 0.6377 (ttm110) REVERT: F 365 LYS cc_start: 0.8686 (pttt) cc_final: 0.8181 (pttt) REVERT: F 382 MET cc_start: 0.7750 (ttp) cc_final: 0.7529 (ttm) REVERT: F 387 TYR cc_start: 0.8521 (m-80) cc_final: 0.7903 (m-80) REVERT: F 392 ARG cc_start: 0.7572 (ttp-110) cc_final: 0.6958 (ttp-110) REVERT: F 415 LYS cc_start: 0.8592 (tptt) cc_final: 0.8135 (ttmm) REVERT: F 430 TYR cc_start: 0.7746 (t80) cc_final: 0.7533 (t80) REVERT: F 437 SER cc_start: 0.7884 (m) cc_final: 0.6883 (p) REVERT: F 441 GLN cc_start: 0.7497 (mm-40) cc_final: 0.7166 (mm-40) REVERT: F 442 TYR cc_start: 0.7694 (m-80) cc_final: 0.7234 (m-80) REVERT: F 445 GLU cc_start: 0.7141 (mm-30) cc_final: 0.6884 (mm-30) REVERT: G 17 SER cc_start: 0.8005 (p) cc_final: 0.7689 (p) REVERT: G 21 VAL cc_start: 0.8048 (t) cc_final: 0.7774 (p) REVERT: G 22 LYS cc_start: 0.8013 (mmtp) cc_final: 0.7767 (mmtp) REVERT: G 57 LYS cc_start: 0.8524 (mttt) cc_final: 0.8145 (mmmm) REVERT: G 59 LYS cc_start: 0.8510 (mtmt) cc_final: 0.8064 (ttmt) REVERT: G 61 MET cc_start: 0.7404 (mmt) cc_final: 0.7195 (mpp) REVERT: G 79 LEU cc_start: 0.7912 (mt) cc_final: 0.7617 (mm) REVERT: G 106 ILE cc_start: 0.8318 (pt) cc_final: 0.8081 (pt) REVERT: G 107 LYS cc_start: 0.7421 (pttt) cc_final: 0.7218 (ptpt) REVERT: G 113 MET cc_start: 0.7043 (tpt) cc_final: 0.6746 (tpt) REVERT: G 123 ARG cc_start: 0.6937 (ttm170) cc_final: 0.6282 (ttt90) REVERT: G 125 LYS cc_start: 0.8131 (mtmt) cc_final: 0.7740 (mtmt) REVERT: G 128 LYS cc_start: 0.8109 (tttt) cc_final: 0.7464 (tttt) REVERT: G 139 THR cc_start: 0.7963 (m) cc_final: 0.7671 (p) REVERT: G 162 LYS cc_start: 0.8134 (tmtt) cc_final: 0.7845 (tmtt) REVERT: G 165 LYS cc_start: 0.7798 (pttp) cc_final: 0.7232 (pttp) REVERT: G 168 LYS cc_start: 0.8008 (tttm) cc_final: 0.7730 (tttm) REVERT: G 173 ASP cc_start: 0.8353 (t0) cc_final: 0.8139 (t0) REVERT: G 183 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7144 (mm-30) REVERT: G 201 LYS cc_start: 0.7728 (mmmt) cc_final: 0.7328 (mmmt) REVERT: G 212 GLU cc_start: 0.7771 (pm20) cc_final: 0.7268 (pp20) REVERT: G 232 LYS cc_start: 0.7938 (mttt) cc_final: 0.7527 (mtpp) REVERT: G 233 GLU cc_start: 0.6807 (tm-30) cc_final: 0.6508 (tm-30) REVERT: G 242 ASP cc_start: 0.7379 (m-30) cc_final: 0.7047 (m-30) REVERT: G 254 GLN cc_start: 0.7292 (mm-40) cc_final: 0.6572 (mm-40) REVERT: G 260 MET cc_start: 0.7796 (mmt) cc_final: 0.7465 (mmt) REVERT: G 265 LYS cc_start: 0.7773 (ttpt) cc_final: 0.7206 (ttmm) REVERT: G 268 LYS cc_start: 0.8197 (mttt) cc_final: 0.7903 (mttt) REVERT: G 274 LYS cc_start: 0.8018 (tttp) cc_final: 0.7409 (ttmt) REVERT: G 278 GLU cc_start: 0.7744 (mt-10) cc_final: 0.7335 (mt-10) REVERT: G 280 ASN cc_start: 0.8602 (m-40) cc_final: 0.8254 (m-40) REVERT: G 284 ASN cc_start: 0.7610 (m-40) cc_final: 0.7132 (m-40) REVERT: G 288 ASP cc_start: 0.7613 (m-30) cc_final: 0.6760 (m-30) REVERT: G 306 MET cc_start: 0.8006 (tpt) cc_final: 0.7407 (mmm) REVERT: G 339 ARG cc_start: 0.7553 (mtp85) cc_final: 0.6882 (mmm160) REVERT: G 362 ARG cc_start: 0.7568 (ttp80) cc_final: 0.7225 (ttp80) REVERT: G 372 LYS cc_start: 0.8371 (ttmt) cc_final: 0.8136 (mtpt) REVERT: G 382 GLU cc_start: 0.7340 (mt-10) cc_final: 0.6957 (mt-10) REVERT: G 384 ILE cc_start: 0.7977 (mt) cc_final: 0.7558 (mm) REVERT: G 392 ASN cc_start: 0.7937 (m-40) cc_final: 0.7385 (t0) REVERT: G 393 HIS cc_start: 0.7570 (t70) cc_final: 0.6978 (t70) REVERT: G 396 GLU cc_start: 0.7296 (mt-10) cc_final: 0.6955 (mt-10) REVERT: G 416 LEU cc_start: 0.8191 (mt) cc_final: 0.7941 (mm) REVERT: G 427 LYS cc_start: 0.8168 (tttp) cc_final: 0.7733 (tptp) REVERT: G 435 GLU cc_start: 0.7873 (tt0) cc_final: 0.7642 (tt0) REVERT: G 445 LYS cc_start: 0.7942 (mttm) cc_final: 0.7524 (mttm) REVERT: G 446 ILE cc_start: 0.8104 (mt) cc_final: 0.7625 (pt) REVERT: G 450 GLN cc_start: 0.7314 (mp-120) cc_final: 0.7088 (mp-120) REVERT: H 17 THR cc_start: 0.8424 (p) cc_final: 0.8220 (t) REVERT: H 19 ILE cc_start: 0.8244 (tt) cc_final: 0.7957 (tt) REVERT: H 21 ARG cc_start: 0.7499 (mtm-85) cc_final: 0.7070 (mtm-85) REVERT: H 22 ILE cc_start: 0.7862 (mt) cc_final: 0.7347 (mm) REVERT: H 90 MET cc_start: 0.7884 (mtt) cc_final: 0.7409 (mtp) REVERT: H 115 LYS cc_start: 0.8402 (mtmm) cc_final: 0.8164 (mtmm) REVERT: H 117 GLU cc_start: 0.6959 (tp30) cc_final: 0.6023 (tp30) REVERT: H 126 SER cc_start: 0.8512 (m) cc_final: 0.8277 (t) REVERT: H 135 THR cc_start: 0.7738 (m) cc_final: 0.7214 (m) REVERT: H 137 ILE cc_start: 0.8342 (pt) cc_final: 0.7921 (pt) REVERT: H 163 LEU cc_start: 0.7894 (mt) cc_final: 0.7694 (mt) REVERT: H 164 LYS cc_start: 0.7972 (ptmt) cc_final: 0.7503 (ptmt) REVERT: H 167 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6855 (mt-10) REVERT: H 168 MET cc_start: 0.6560 (ttm) cc_final: 0.5985 (ttm) REVERT: H 169 GLU cc_start: 0.7546 (tt0) cc_final: 0.6918 (tt0) REVERT: H 172 TYR cc_start: 0.8089 (m-80) cc_final: 0.7881 (m-80) REVERT: H 186 LYS cc_start: 0.8124 (ttpt) cc_final: 0.7406 (ttpt) REVERT: H 188 GLN cc_start: 0.7405 (mp10) cc_final: 0.7018 (mp10) REVERT: H 201 LYS cc_start: 0.7982 (ptmt) cc_final: 0.7624 (ptmt) REVERT: H 207 ARG cc_start: 0.7465 (ptp-170) cc_final: 0.6345 (mtm180) REVERT: H 213 ARG cc_start: 0.7472 (mtt90) cc_final: 0.6852 (mtt90) REVERT: H 214 ASP cc_start: 0.6728 (p0) cc_final: 0.6217 (p0) REVERT: H 220 SER cc_start: 0.8480 (p) cc_final: 0.8057 (t) REVERT: H 233 GLN cc_start: 0.7814 (tp40) cc_final: 0.7573 (tp40) REVERT: H 234 LYS cc_start: 0.8237 (mttp) cc_final: 0.7939 (mttp) REVERT: H 236 LYS cc_start: 0.8554 (ttpt) cc_final: 0.7608 (ttpp) REVERT: H 264 ASP cc_start: 0.6634 (t0) cc_final: 0.6030 (t0) REVERT: H 269 LYS cc_start: 0.7841 (mtpt) cc_final: 0.7171 (mtpt) REVERT: H 274 GLU cc_start: 0.7291 (mt-10) cc_final: 0.7085 (mt-10) REVERT: H 288 LYS cc_start: 0.8110 (mtmt) cc_final: 0.7688 (mtmt) REVERT: H 303 MET cc_start: 0.7461 (mmp) cc_final: 0.7109 (mmm) REVERT: H 329 ASN cc_start: 0.8218 (p0) cc_final: 0.7950 (p0) REVERT: H 330 ARG cc_start: 0.7847 (mmt-90) cc_final: 0.7457 (mmt-90) REVERT: H 332 ILE cc_start: 0.8197 (mt) cc_final: 0.7584 (tt) REVERT: H 369 GLN cc_start: 0.7236 (mm-40) cc_final: 0.6987 (mm-40) REVERT: H 371 LEU cc_start: 0.8352 (mt) cc_final: 0.7836 (mt) REVERT: H 377 GLU cc_start: 0.6893 (tp30) cc_final: 0.6275 (tp30) REVERT: H 380 VAL cc_start: 0.7977 (t) cc_final: 0.7664 (p) REVERT: H 392 ARG cc_start: 0.7652 (ttp-170) cc_final: 0.7293 (ttp80) REVERT: H 414 ARG cc_start: 0.7762 (mtp-110) cc_final: 0.7518 (ttp-170) REVERT: H 420 GLU cc_start: 0.7359 (tt0) cc_final: 0.7018 (tt0) REVERT: H 421 VAL cc_start: 0.8325 (t) cc_final: 0.8037 (t) REVERT: H 430 TYR cc_start: 0.7591 (t80) cc_final: 0.7364 (t80) REVERT: H 443 MET cc_start: 0.7604 (ttm) cc_final: 0.7356 (ttm) REVERT: I 17 SER cc_start: 0.7900 (m) cc_final: 0.7332 (t) REVERT: I 21 VAL cc_start: 0.8003 (t) cc_final: 0.7466 (m) REVERT: I 22 LYS cc_start: 0.8316 (mmpt) cc_final: 0.7922 (mmpt) REVERT: I 43 GLU cc_start: 0.5957 (pp20) cc_final: 0.5105 (pp20) REVERT: I 44 ASN cc_start: 0.7109 (t0) cc_final: 0.6764 (t0) REVERT: I 59 LYS cc_start: 0.7864 (mtmm) cc_final: 0.7536 (mtmm) REVERT: I 85 GLN cc_start: 0.7792 (mm-40) cc_final: 0.7530 (mm-40) REVERT: I 94 CYS cc_start: 0.8138 (t) cc_final: 0.7823 (t) REVERT: I 100 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7072 (mt-10) REVERT: I 107 LYS cc_start: 0.7534 (pttt) cc_final: 0.7313 (pttp) REVERT: I 114 GLU cc_start: 0.7103 (mt-10) cc_final: 0.6773 (mt-10) REVERT: I 123 ARG cc_start: 0.7418 (ttm110) cc_final: 0.6728 (ttm-80) REVERT: I 126 GLU cc_start: 0.7235 (tt0) cc_final: 0.6683 (tt0) REVERT: I 128 LYS cc_start: 0.7917 (mmmt) cc_final: 0.7514 (mmmt) REVERT: I 137 GLU cc_start: 0.7359 (tt0) cc_final: 0.7062 (tt0) REVERT: I 162 LYS cc_start: 0.7688 (ttpt) cc_final: 0.7270 (ttpt) REVERT: I 171 LYS cc_start: 0.7625 (ttmt) cc_final: 0.7112 (ttpt) REVERT: I 175 SER cc_start: 0.8721 (m) cc_final: 0.8190 (t) REVERT: I 182 LYS cc_start: 0.8008 (mttm) cc_final: 0.7631 (mttm) REVERT: I 183 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7530 (mm-30) REVERT: I 201 LYS cc_start: 0.7536 (ttmt) cc_final: 0.7318 (ttmm) REVERT: I 215 LEU cc_start: 0.8525 (tp) cc_final: 0.8150 (tp) REVERT: I 216 GLU cc_start: 0.7128 (tt0) cc_final: 0.6323 (tt0) REVERT: I 220 TYR cc_start: 0.7736 (m-80) cc_final: 0.7403 (m-80) REVERT: I 230 LYS cc_start: 0.8003 (mttm) cc_final: 0.7760 (mttm) REVERT: I 238 VAL cc_start: 0.8080 (m) cc_final: 0.7684 (p) REVERT: I 240 LEU cc_start: 0.7341 (mt) cc_final: 0.6988 (mp) REVERT: I 244 ASP cc_start: 0.7320 (m-30) cc_final: 0.6985 (m-30) REVERT: I 259 MET cc_start: 0.7959 (mtp) cc_final: 0.6754 (mtp) REVERT: I 260 MET cc_start: 0.8148 (mtp) cc_final: 0.7203 (mtp) REVERT: I 262 GLN cc_start: 0.8166 (mt0) cc_final: 0.7754 (mt0) REVERT: I 263 LEU cc_start: 0.8643 (mt) cc_final: 0.8360 (tt) REVERT: I 267 LYS cc_start: 0.7457 (ttpp) cc_final: 0.7103 (ttpp) REVERT: I 268 LYS cc_start: 0.8222 (mtmt) cc_final: 0.7952 (mtmt) REVERT: I 274 LYS cc_start: 0.8401 (tptt) cc_final: 0.8096 (mtpp) REVERT: I 278 GLU cc_start: 0.7597 (mm-30) cc_final: 0.6992 (mm-30) REVERT: I 279 ILE cc_start: 0.8459 (mt) cc_final: 0.8203 (mm) REVERT: I 280 ASN cc_start: 0.8693 (m-40) cc_final: 0.8225 (m-40) REVERT: I 281 LYS cc_start: 0.8667 (mttt) cc_final: 0.8263 (mtpt) REVERT: I 287 ILE cc_start: 0.8339 (mt) cc_final: 0.7996 (mm) REVERT: I 289 GLN cc_start: 0.7805 (mt0) cc_final: 0.7463 (tt0) REVERT: I 320 GLU cc_start: 0.7253 (pt0) cc_final: 0.6834 (pt0) REVERT: I 321 SER cc_start: 0.8752 (t) cc_final: 0.8198 (p) REVERT: I 335 ASN cc_start: 0.7281 (t0) cc_final: 0.6712 (t0) REVERT: I 357 ARG cc_start: 0.7456 (mtt90) cc_final: 0.6276 (mtt90) REVERT: I 359 MET cc_start: 0.7208 (mtm) cc_final: 0.6907 (mtm) REVERT: I 370 GLU cc_start: 0.7379 (mt-10) cc_final: 0.6781 (mt-10) REVERT: I 372 LYS cc_start: 0.8051 (mtpt) cc_final: 0.7778 (mtpp) REVERT: I 374 ILE cc_start: 0.7845 (mt) cc_final: 0.7453 (mm) REVERT: I 376 LYS cc_start: 0.8053 (tptp) cc_final: 0.7768 (tptp) REVERT: I 382 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6887 (mt-10) REVERT: I 391 LEU cc_start: 0.8137 (tp) cc_final: 0.7826 (tt) REVERT: I 392 ASN cc_start: 0.8258 (m-40) cc_final: 0.7764 (m110) REVERT: I 400 LYS cc_start: 0.8485 (mtpp) cc_final: 0.8199 (mtpp) REVERT: I 406 SER cc_start: 0.8746 (m) cc_final: 0.8491 (p) REVERT: I 432 GLU cc_start: 0.7823 (tt0) cc_final: 0.7388 (tp30) REVERT: I 445 LYS cc_start: 0.7875 (mtpp) cc_final: 0.7668 (mtpp) REVERT: I 446 ILE cc_start: 0.8306 (mt) cc_final: 0.8011 (mm) REVERT: I 455 MET cc_start: 0.4968 (mmm) cc_final: 0.4564 (mmm) REVERT: J 18 ARG cc_start: 0.7612 (mtp85) cc_final: 0.7341 (mtp85) REVERT: J 20 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7409 (mt-10) REVERT: J 28 ILE cc_start: 0.8477 (mm) cc_final: 0.8190 (mm) REVERT: J 38 GLU cc_start: 0.7849 (tp30) cc_final: 0.7535 (tp30) REVERT: J 46 MET cc_start: 0.7318 (mmt) cc_final: 0.6916 (mmt) REVERT: J 67 LYS cc_start: 0.7744 (mttp) cc_final: 0.7250 (mttp) REVERT: J 88 MET cc_start: 0.7151 (mmp) cc_final: 0.6935 (mmm) REVERT: J 115 LYS cc_start: 0.8119 (mtmt) cc_final: 0.7551 (mtmm) REVERT: J 126 SER cc_start: 0.8212 (m) cc_final: 0.7764 (t) REVERT: J 130 ARG cc_start: 0.7536 (ttm170) cc_final: 0.7117 (ttm-80) REVERT: J 139 GLU cc_start: 0.7225 (tt0) cc_final: 0.6826 (tt0) REVERT: J 160 LYS cc_start: 0.7480 (mttp) cc_final: 0.7174 (mttp) REVERT: J 164 LYS cc_start: 0.8140 (ptmt) cc_final: 0.7299 (ptmt) REVERT: J 169 GLU cc_start: 0.6481 (mm-30) cc_final: 0.6231 (mm-30) REVERT: J 172 TYR cc_start: 0.8036 (m-80) cc_final: 0.7770 (m-80) REVERT: J 178 MET cc_start: 0.7716 (tpp) cc_final: 0.7201 (tpp) REVERT: J 179 ILE cc_start: 0.8413 (mt) cc_final: 0.8193 (mt) REVERT: J 181 SER cc_start: 0.8454 (p) cc_final: 0.8029 (p) REVERT: J 184 LYS cc_start: 0.7876 (mttp) cc_final: 0.7445 (mttp) REVERT: J 186 LYS cc_start: 0.8281 (tttt) cc_final: 0.7808 (tttt) REVERT: J 192 VAL cc_start: 0.7497 (t) cc_final: 0.6950 (p) REVERT: J 204 LYS cc_start: 0.7715 (mtmm) cc_final: 0.7286 (mttp) REVERT: J 231 GLU cc_start: 0.7191 (mm-30) cc_final: 0.6372 (mm-30) REVERT: J 234 LYS cc_start: 0.7737 (mtpt) cc_final: 0.7339 (mtpp) REVERT: J 236 LYS cc_start: 0.8160 (mtpt) cc_final: 0.7830 (mtpt) REVERT: J 241 THR cc_start: 0.7936 (m) cc_final: 0.7634 (t) REVERT: J 248 ASP cc_start: 0.7065 (m-30) cc_final: 0.6735 (m-30) REVERT: J 251 ASN cc_start: 0.8115 (m-40) cc_final: 0.7716 (m110) REVERT: J 253 ARG cc_start: 0.8147 (ptt-90) cc_final: 0.7851 (ptt180) REVERT: J 284 ARG cc_start: 0.7356 (ttp80) cc_final: 0.7093 (ttt90) REVERT: J 285 GLU cc_start: 0.7069 (mm-30) cc_final: 0.6775 (mm-30) REVERT: J 303 MET cc_start: 0.7781 (mmp) cc_final: 0.6768 (mmp) REVERT: J 314 ARG cc_start: 0.6843 (mmt180) cc_final: 0.6607 (mmt180) REVERT: J 329 ASN cc_start: 0.7662 (p0) cc_final: 0.6944 (p0) REVERT: J 332 ILE cc_start: 0.8117 (mm) cc_final: 0.7870 (mm) REVERT: J 365 LYS cc_start: 0.7972 (ttpp) cc_final: 0.7435 (ttpp) REVERT: J 368 LYS cc_start: 0.8342 (ttmt) cc_final: 0.7963 (ttmm) REVERT: J 370 ILE cc_start: 0.8072 (mt) cc_final: 0.7830 (mt) REVERT: J 384 GLU cc_start: 0.7618 (mm-30) cc_final: 0.7184 (mm-30) REVERT: J 389 VAL cc_start: 0.8745 (t) cc_final: 0.8275 (p) REVERT: J 393 ILE cc_start: 0.8347 (mm) cc_final: 0.8049 (mm) REVERT: J 396 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7287 (mt-10) REVERT: J 403 ILE cc_start: 0.8294 (mt) cc_final: 0.8011 (mm) REVERT: J 407 THR cc_start: 0.8040 (p) cc_final: 0.7758 (p) REVERT: J 410 SER cc_start: 0.8604 (t) cc_final: 0.8168 (p) REVERT: J 414 ARG cc_start: 0.8026 (ttt180) cc_final: 0.7823 (ttt180) REVERT: J 416 ARG cc_start: 0.7810 (ptt90) cc_final: 0.7417 (tmm-80) REVERT: J 420 GLU cc_start: 0.7383 (tt0) cc_final: 0.7033 (tt0) REVERT: J 422 GLN cc_start: 0.8093 (mm-40) cc_final: 0.7673 (mm110) REVERT: J 423 VAL cc_start: 0.9002 (t) cc_final: 0.8631 (m) REVERT: J 427 LYS cc_start: 0.8062 (mttm) cc_final: 0.7660 (mttm) REVERT: J 441 GLN cc_start: 0.7548 (mt0) cc_final: 0.7113 (mt0) REVERT: J 442 TYR cc_start: 0.7380 (m-80) cc_final: 0.6760 (m-10) REVERT: J 446 TYR cc_start: 0.6975 (m-80) cc_final: 0.6693 (m-80) REVERT: Q 65 LEU cc_start: 0.8282 (mt) cc_final: 0.8047 (mp) REVERT: Q 68 ASN cc_start: 0.7814 (m-40) cc_final: 0.7579 (m-40) REVERT: Q 90 ASP cc_start: 0.7501 (t0) cc_final: 0.7202 (t0) REVERT: R 59 MET cc_start: 0.6841 (tpp) cc_final: 0.6408 (tpp) REVERT: R 68 ASP cc_start: 0.8236 (t0) cc_final: 0.7946 (t0) REVERT: R 72 ARG cc_start: 0.7362 (mtt180) cc_final: 0.6988 (mtt180) REVERT: S 85 LEU cc_start: 0.7709 (mt) cc_final: 0.7470 (mt) REVERT: T 62 MET cc_start: 0.7819 (tpt) cc_final: 0.7453 (tpt) REVERT: T 68 ASP cc_start: 0.8395 (t0) cc_final: 0.8102 (t0) REVERT: T 83 TYR cc_start: 0.7137 (m-80) cc_final: 0.6747 (m-80) REVERT: U 72 ARG cc_start: 0.8098 (mtp85) cc_final: 0.7718 (mmm-85) REVERT: U 74 ILE cc_start: 0.8731 (mt) cc_final: 0.8281 (tp) REVERT: V 62 LEU cc_start: 0.7169 (mt) cc_final: 0.6935 (mt) REVERT: V 67 ARG cc_start: 0.7852 (ttm110) cc_final: 0.7642 (ttm110) REVERT: V 73 THR cc_start: 0.8043 (m) cc_final: 0.7797 (p) REVERT: V 77 LYS cc_start: 0.7770 (mttp) cc_final: 0.7555 (mttp) REVERT: V 84 MET cc_start: 0.7323 (mmm) cc_final: 0.7034 (mmm) REVERT: V 92 ARG cc_start: 0.7921 (tpt-90) cc_final: 0.7508 (tpt-90) REVERT: V 93 GLN cc_start: 0.7690 (tp-100) cc_final: 0.7405 (tm-30) REVERT: W 90 MET cc_start: 0.7675 (mmt) cc_final: 0.7338 (mmp) REVERT: W 115 LYS cc_start: 0.7902 (mtmm) cc_final: 0.7697 (mptt) REVERT: X 91 LYS cc_start: 0.8340 (tttt) cc_final: 0.7924 (tptt) outliers start: 0 outliers final: 0 residues processed: 1537 average time/residue: 0.2696 time to fit residues: 644.2916 Evaluate side-chains 1463 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1463 time to evaluate : 1.381 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 189 optimal weight: 1.9990 chunk 18 optimal weight: 2.9990 chunk 88 optimal weight: 2.9990 chunk 215 optimal weight: 1.9990 chunk 393 optimal weight: 1.9990 chunk 276 optimal weight: 0.9990 chunk 363 optimal weight: 0.3980 chunk 174 optimal weight: 0.2980 chunk 9 optimal weight: 1.9990 chunk 412 optimal weight: 5.9990 chunk 287 optimal weight: 0.8980 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 133 HIS ** C 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 113 GLN E 42 GLN E 247 ASN E 316 HIS E 408 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 221 GLN F 240 HIS F 277 ASN F 447 GLN G 42 GLN G 236 GLN G 373 GLN G 380 GLN ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 ASN I 203 GLN I 229 HIS I 393 HIS I 420 ASN ** W 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3927 r_free = 0.3927 target = 0.154600 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.116475 restraints weight = 74308.412| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.119971 restraints weight = 34443.506| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.122175 restraints weight = 19150.944| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 49)----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.123609 restraints weight = 12148.173| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 46)----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.124564 restraints weight = 8671.052| |-----------------------------------------------------------------------------| r_work (final): 0.3442 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6913 moved from start: 0.3495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 42288 Z= 0.164 Angle : 0.568 9.456 58418 Z= 0.303 Chirality : 0.041 0.257 6683 Planarity : 0.004 0.058 6399 Dihedral : 22.546 169.638 8216 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 0.03 % Allowed : 0.64 % Favored : 99.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.35 (0.13), residues: 4328 helix: 1.71 (0.11), residues: 2127 sheet: 0.00 (0.20), residues: 635 loop : 0.29 (0.16), residues: 1566 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG F 211 TYR 0.037 0.002 TYR H 401 PHE 0.037 0.002 PHE G 116 TRP 0.024 0.002 TRP H 283 HIS 0.009 0.001 HIS H 240 Details of bonding type rmsd covalent geometry : bond 0.00339 (42280) covalent geometry : angle 0.56583 (58409) hydrogen bonds : bond 0.03914 ( 2039) hydrogen bonds : angle 3.79761 ( 5511) metal coordination : bond 0.00826 ( 8) metal coordination : angle 3.71922 ( 9) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1525 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1524 time to evaluate : 1.472 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: symmetry clash REVERT: A 888 MET cc_start: 0.0819 (ttt) cc_final: 0.0595 (ttt) REVERT: A 921 ILE cc_start: 0.7998 (mt) cc_final: 0.7661 (mt) REVERT: A 929 VAL cc_start: 0.8532 (t) cc_final: 0.8318 (m) REVERT: A 934 ASP cc_start: 0.7438 (m-30) cc_final: 0.7222 (m-30) REVERT: A 935 VAL cc_start: 0.8676 (t) cc_final: 0.8246 (p) REVERT: A 938 LEU cc_start: 0.8145 (mt) cc_final: 0.7836 (mt) REVERT: A 939 GLN cc_start: 0.7630 (mp10) cc_final: 0.7292 (mp10) REVERT: A 957 ARG cc_start: 0.8193 (mmm160) cc_final: 0.7876 (tpp80) REVERT: A 967 HIS cc_start: 0.8175 (m90) cc_final: 0.7876 (m90) REVERT: A 971 ARG cc_start: 0.7805 (mtt90) cc_final: 0.7357 (tpp80) REVERT: A 972 ARG cc_start: 0.7700 (ttp80) cc_final: 0.7008 (ttp80) REVERT: A 974 LEU cc_start: 0.8650 (tp) cc_final: 0.8434 (mt) REVERT: A 1891 GLU cc_start: 0.6934 (tm-30) cc_final: 0.6280 (tm-30) REVERT: A 1892 LYS cc_start: 0.8390 (ttmm) cc_final: 0.8008 (ttmt) REVERT: A 1893 ARG cc_start: 0.8051 (mtt180) cc_final: 0.7511 (ttm110) REVERT: A 1897 ARG cc_start: 0.7771 (ttp-110) cc_final: 0.7497 (ttp-110) REVERT: A 1902 GLU cc_start: 0.7330 (tp30) cc_final: 0.7025 (tp30) REVERT: A 1905 PHE cc_start: 0.7577 (t80) cc_final: 0.7327 (t80) REVERT: A 1906 GLN cc_start: 0.7825 (tp40) cc_final: 0.7521 (tp40) REVERT: A 1924 ASP cc_start: 0.7153 (m-30) cc_final: 0.6944 (m-30) REVERT: A 1934 SER cc_start: 0.7647 (m) cc_final: 0.7438 (p) REVERT: A 1936 ILE cc_start: 0.8203 (mm) cc_final: 0.7911 (mm) REVERT: A 1948 PHE cc_start: 0.7911 (t80) cc_final: 0.6813 (t80) REVERT: A 1956 HIS cc_start: 0.7193 (t70) cc_final: 0.6868 (t70) REVERT: A 1964 GLN cc_start: 0.8188 (mt0) cc_final: 0.7750 (mt0) REVERT: A 1966 LEU cc_start: 0.8498 (mt) cc_final: 0.7867 (mt) REVERT: A 1969 LEU cc_start: 0.8284 (mt) cc_final: 0.7823 (mt) REVERT: A 1970 SER cc_start: 0.8469 (p) cc_final: 0.8162 (m) REVERT: A 1971 GLU cc_start: 0.7761 (mt-10) cc_final: 0.7425 (mt-10) REVERT: A 1972 ILE cc_start: 0.8559 (mm) cc_final: 0.8292 (mm) REVERT: A 1984 GLU cc_start: 0.6689 (tm-30) cc_final: 0.6256 (tm-30) REVERT: A 2002 ARG cc_start: 0.7679 (mtt180) cc_final: 0.7216 (tpp80) REVERT: A 2003 GLN cc_start: 0.8055 (tp40) cc_final: 0.7775 (tp40) REVERT: A 2009 GLN cc_start: 0.7821 (tt0) cc_final: 0.7383 (tt0) REVERT: A 2013 GLU cc_start: 0.7489 (tp30) cc_final: 0.6813 (tp30) REVERT: A 2017 ARG cc_start: 0.7834 (mtt-85) cc_final: 0.7370 (mmm-85) REVERT: A 2019 ARG cc_start: 0.7490 (ptp-170) cc_final: 0.7274 (ptp-170) REVERT: A 2022 HIS cc_start: 0.6499 (t70) cc_final: 0.5605 (t70) REVERT: A 2024 ILE cc_start: 0.8819 (mt) cc_final: 0.8436 (mt) REVERT: A 2026 CYS cc_start: 0.7854 (m) cc_final: 0.6825 (m) REVERT: A 2068 MET cc_start: 0.4520 (mtt) cc_final: 0.4023 (mtt) REVERT: A 2071 MET cc_start: 0.7948 (mmm) cc_final: 0.7639 (tpp) REVERT: A 2076 GLU cc_start: 0.7601 (mt-10) cc_final: 0.7386 (mt-10) REVERT: B 262 SER cc_start: 0.7983 (t) cc_final: 0.7485 (p) REVERT: B 278 PHE cc_start: 0.7867 (m-80) cc_final: 0.7636 (m-80) REVERT: C 2 THR cc_start: 0.6554 (t) cc_final: 0.5712 (m) REVERT: C 11 TYR cc_start: 0.7772 (t80) cc_final: 0.7236 (t80) REVERT: C 14 LYS cc_start: 0.8360 (mppt) cc_final: 0.7539 (mptt) REVERT: C 19 HIS cc_start: 0.7819 (p90) cc_final: 0.7127 (p-80) REVERT: C 25 ILE cc_start: 0.8663 (mt) cc_final: 0.8135 (tt) REVERT: C 27 ASN cc_start: 0.8445 (t0) cc_final: 0.7998 (t0) REVERT: C 31 ARG cc_start: 0.8137 (mtm-85) cc_final: 0.7797 (mtm-85) REVERT: C 56 TYR cc_start: 0.7830 (m-80) cc_final: 0.7394 (m-80) REVERT: C 57 ILE cc_start: 0.8641 (mp) cc_final: 0.8228 (mm) REVERT: C 61 GLN cc_start: 0.8178 (tt0) cc_final: 0.7910 (tt0) REVERT: C 62 LYS cc_start: 0.8709 (mttp) cc_final: 0.8372 (mmmm) REVERT: C 68 TRP cc_start: 0.8762 (m100) cc_final: 0.8128 (m100) REVERT: C 70 VAL cc_start: 0.8572 (p) cc_final: 0.8073 (m) REVERT: C 71 GLN cc_start: 0.8581 (tp40) cc_final: 0.7766 (tp-100) REVERT: C 72 ARG cc_start: 0.7583 (tpt90) cc_final: 0.6148 (tpm170) REVERT: C 73 GLN cc_start: 0.8524 (mt0) cc_final: 0.8191 (mt0) REVERT: C 74 VAL cc_start: 0.8524 (t) cc_final: 0.8188 (m) REVERT: C 76 ASP cc_start: 0.7718 (m-30) cc_final: 0.5932 (m-30) REVERT: C 77 TYR cc_start: 0.8274 (t80) cc_final: 0.7710 (t80) REVERT: C 87 ASP cc_start: 0.8085 (t0) cc_final: 0.7566 (t0) REVERT: C 92 ASN cc_start: 0.8052 (m-40) cc_final: 0.7822 (m110) REVERT: C 94 ILE cc_start: 0.8436 (mt) cc_final: 0.8096 (mm) REVERT: C 95 ILE cc_start: 0.8121 (tt) cc_final: 0.7596 (tt) REVERT: C 97 GLU cc_start: 0.7321 (mm-30) cc_final: 0.7054 (mm-30) REVERT: C 106 GLN cc_start: 0.8280 (mt0) cc_final: 0.7623 (mt0) REVERT: C 108 SER cc_start: 0.8798 (m) cc_final: 0.8309 (p) REVERT: C 111 GLU cc_start: 0.8174 (mt-10) cc_final: 0.7390 (mt-10) REVERT: C 142 GLU cc_start: 0.7327 (mp0) cc_final: 0.6403 (mp0) REVERT: C 158 VAL cc_start: 0.8719 (t) cc_final: 0.8442 (p) REVERT: C 167 LYS cc_start: 0.8538 (tptm) cc_final: 0.8324 (mmmm) REVERT: C 186 GLU cc_start: 0.6463 (tm-30) cc_final: 0.6004 (tm-30) REVERT: C 205 VAL cc_start: 0.8345 (t) cc_final: 0.8015 (t) REVERT: C 208 ASP cc_start: 0.6776 (m-30) cc_final: 0.6381 (m-30) REVERT: C 215 ASP cc_start: 0.7451 (t0) cc_final: 0.7072 (t0) REVERT: C 218 ARG cc_start: 0.8102 (ttp-110) cc_final: 0.7454 (tmm-80) REVERT: C 224 LYS cc_start: 0.7689 (ttmm) cc_final: 0.7346 (ttmm) REVERT: C 226 LYS cc_start: 0.7746 (mptt) cc_final: 0.7480 (mptt) REVERT: C 279 GLU cc_start: 0.7806 (tp30) cc_final: 0.7407 (tp30) REVERT: C 280 ILE cc_start: 0.8474 (mm) cc_final: 0.7892 (mm) REVERT: C 283 ASN cc_start: 0.7900 (m110) cc_final: 0.7509 (m-40) REVERT: C 286 ASP cc_start: 0.7841 (m-30) cc_final: 0.7567 (p0) REVERT: C 289 ILE cc_start: 0.9070 (mt) cc_final: 0.8785 (mt) REVERT: C 291 GLU cc_start: 0.7523 (mt-10) cc_final: 0.7113 (mt-10) REVERT: C 292 MET cc_start: 0.7665 (mtt) cc_final: 0.6806 (mpp) REVERT: C 307 GLU cc_start: 0.6969 (mm-30) cc_final: 0.6628 (mm-30) REVERT: C 308 GLU cc_start: 0.8064 (pm20) cc_final: 0.7452 (pm20) REVERT: C 310 GLN cc_start: 0.8434 (mt0) cc_final: 0.8142 (mt0) REVERT: C 316 ASN cc_start: 0.7993 (m-40) cc_final: 0.7691 (m110) REVERT: C 323 ASN cc_start: 0.8376 (m110) cc_final: 0.8019 (m110) REVERT: C 336 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7299 (mm-30) REVERT: C 361 GLU cc_start: 0.8161 (mm-30) cc_final: 0.7577 (mm-30) REVERT: C 364 LYS cc_start: 0.8638 (ttpt) cc_final: 0.8141 (ttpp) REVERT: C 374 ASP cc_start: 0.8456 (m-30) cc_final: 0.7738 (m-30) REVERT: C 375 MET cc_start: 0.7396 (mtp) cc_final: 0.6980 (mtp) REVERT: C 393 LYS cc_start: 0.8737 (tppp) cc_final: 0.8439 (tttp) REVERT: D 30 ARG cc_start: 0.8199 (ttm170) cc_final: 0.7706 (ttm170) REVERT: D 37 ASN cc_start: 0.7793 (m110) cc_final: 0.7479 (m-40) REVERT: D 126 TYR cc_start: 0.8444 (m-80) cc_final: 0.7017 (m-80) REVERT: E 21 VAL cc_start: 0.8350 (t) cc_final: 0.7827 (p) REVERT: E 57 LYS cc_start: 0.8812 (mttt) cc_final: 0.8309 (mmmm) REVERT: E 74 THR cc_start: 0.7788 (p) cc_final: 0.6686 (t) REVERT: E 90 LYS cc_start: 0.8255 (ttmt) cc_final: 0.7825 (ttmt) REVERT: E 123 ARG cc_start: 0.7523 (mtp85) cc_final: 0.6893 (mtm-85) REVERT: E 124 ILE cc_start: 0.7903 (tt) cc_final: 0.7617 (pt) REVERT: E 128 LYS cc_start: 0.7829 (mmtt) cc_final: 0.7428 (mmtt) REVERT: E 162 LYS cc_start: 0.8131 (ptmt) cc_final: 0.7561 (ptmt) REVERT: E 168 LYS cc_start: 0.7280 (ttmt) cc_final: 0.7017 (ttmt) REVERT: E 169 GLN cc_start: 0.7772 (mt0) cc_final: 0.7461 (mt0) REVERT: E 180 LEU cc_start: 0.8636 (mt) cc_final: 0.8311 (mt) REVERT: E 181 GLN cc_start: 0.7913 (mt0) cc_final: 0.7366 (mt0) REVERT: E 192 TYR cc_start: 0.7426 (t80) cc_final: 0.7117 (t80) REVERT: E 206 CYS cc_start: 0.8628 (t) cc_final: 0.8058 (t) REVERT: E 220 TYR cc_start: 0.7437 (m-80) cc_final: 0.7016 (m-80) REVERT: E 229 HIS cc_start: 0.7196 (t70) cc_final: 0.6834 (t70) REVERT: E 230 LYS cc_start: 0.8286 (mttt) cc_final: 0.7662 (mttt) REVERT: E 231 LYS cc_start: 0.8407 (mttp) cc_final: 0.7944 (mttp) REVERT: E 242 ASP cc_start: 0.7067 (m-30) cc_final: 0.6565 (m-30) REVERT: E 244 ASP cc_start: 0.7139 (m-30) cc_final: 0.6826 (m-30) REVERT: E 245 VAL cc_start: 0.8189 (t) cc_final: 0.7888 (p) REVERT: E 247 ASN cc_start: 0.7994 (OUTLIER) cc_final: 0.7672 (m-40) REVERT: E 258 SER cc_start: 0.7708 (p) cc_final: 0.7447 (p) REVERT: E 263 LEU cc_start: 0.7878 (mt) cc_final: 0.7551 (mt) REVERT: E 264 MET cc_start: 0.6999 (mtm) cc_final: 0.6281 (mtm) REVERT: E 267 LYS cc_start: 0.7856 (mttp) cc_final: 0.7528 (mttp) REVERT: E 268 LYS cc_start: 0.7720 (mtmm) cc_final: 0.7359 (mtmm) REVERT: E 276 ARG cc_start: 0.8153 (mtt90) cc_final: 0.7631 (mtt90) REVERT: E 278 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7164 (mm-30) REVERT: E 285 LYS cc_start: 0.8046 (ttmm) cc_final: 0.7545 (ttmm) REVERT: E 288 ASP cc_start: 0.7656 (m-30) cc_final: 0.7368 (m-30) REVERT: E 289 GLN cc_start: 0.7641 (mt0) cc_final: 0.7431 (mt0) REVERT: E 293 GLU cc_start: 0.7530 (tt0) cc_final: 0.7304 (tt0) REVERT: E 302 ASP cc_start: 0.6908 (t0) cc_final: 0.6457 (t0) REVERT: E 309 ILE cc_start: 0.7934 (tp) cc_final: 0.7513 (tt) REVERT: E 313 THR cc_start: 0.7628 (m) cc_final: 0.7083 (p) REVERT: E 323 ILE cc_start: 0.8193 (mt) cc_final: 0.7687 (tt) REVERT: E 332 ASN cc_start: 0.8185 (p0) cc_final: 0.7871 (p0) REVERT: E 336 CYS cc_start: 0.7169 (t) cc_final: 0.6743 (t) REVERT: E 346 SER cc_start: 0.8435 (m) cc_final: 0.7688 (p) REVERT: E 356 ASP cc_start: 0.6871 (t0) cc_final: 0.6459 (t0) REVERT: E 362 ARG cc_start: 0.7164 (ttt-90) cc_final: 0.6826 (ttt180) REVERT: E 366 TYR cc_start: 0.7173 (m-80) cc_final: 0.6803 (m-80) REVERT: E 371 MET cc_start: 0.7542 (mtt) cc_final: 0.7109 (mtt) REVERT: E 372 LYS cc_start: 0.8625 (mtpt) cc_final: 0.8416 (mttm) REVERT: E 380 GLN cc_start: 0.7925 (pt0) cc_final: 0.7652 (pt0) REVERT: E 388 GLU cc_start: 0.7482 (tp30) cc_final: 0.7079 (tp30) REVERT: E 389 GLU cc_start: 0.7702 (tt0) cc_final: 0.7283 (tt0) REVERT: E 392 ASN cc_start: 0.7979 (m-40) cc_final: 0.7500 (m-40) REVERT: E 393 HIS cc_start: 0.7847 (t70) cc_final: 0.7498 (t-170) REVERT: E 397 ILE cc_start: 0.8381 (mt) cc_final: 0.7909 (mm) REVERT: E 427 LYS cc_start: 0.8399 (ttpp) cc_final: 0.7248 (ttpp) REVERT: E 430 VAL cc_start: 0.8224 (t) cc_final: 0.7938 (p) REVERT: E 431 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7209 (mt-10) REVERT: E 445 LYS cc_start: 0.8240 (ttmm) cc_final: 0.7974 (ttmm) REVERT: F 18 ARG cc_start: 0.7485 (mmm-85) cc_final: 0.7017 (mmm-85) REVERT: F 19 ILE cc_start: 0.8463 (tt) cc_final: 0.8222 (tp) REVERT: F 46 MET cc_start: 0.7303 (mmm) cc_final: 0.6999 (mmm) REVERT: F 67 LYS cc_start: 0.8136 (tttp) cc_final: 0.7714 (tttp) REVERT: F 68 ILE cc_start: 0.8106 (mm) cc_final: 0.7829 (mm) REVERT: F 78 GLN cc_start: 0.7757 (mt0) cc_final: 0.7487 (mt0) REVERT: F 83 LYS cc_start: 0.7426 (mtmm) cc_final: 0.6718 (mtmm) REVERT: F 106 SER cc_start: 0.8391 (m) cc_final: 0.7627 (t) REVERT: F 115 LYS cc_start: 0.8017 (mtmt) cc_final: 0.7746 (mtmm) REVERT: F 124 ARG cc_start: 0.7480 (mtp85) cc_final: 0.7153 (mmm-85) REVERT: F 129 VAL cc_start: 0.7972 (t) cc_final: 0.7695 (m) REVERT: F 132 LYS cc_start: 0.8027 (ttmm) cc_final: 0.7196 (ttmm) REVERT: F 160 LYS cc_start: 0.7605 (ttpt) cc_final: 0.7250 (ttpt) REVERT: F 178 MET cc_start: 0.7695 (tpp) cc_final: 0.7431 (tpp) REVERT: F 179 ILE cc_start: 0.8165 (mm) cc_final: 0.7902 (mm) REVERT: F 186 LYS cc_start: 0.8040 (mttm) cc_final: 0.7463 (mttm) REVERT: F 216 ASP cc_start: 0.7673 (m-30) cc_final: 0.7271 (m-30) REVERT: F 234 LYS cc_start: 0.7714 (mttm) cc_final: 0.6863 (mttm) REVERT: F 237 GLU cc_start: 0.6741 (tt0) cc_final: 0.6059 (tt0) REVERT: F 241 THR cc_start: 0.8170 (m) cc_final: 0.7773 (t) REVERT: F 253 ARG cc_start: 0.7403 (ttm110) cc_final: 0.7139 (ttp80) REVERT: F 258 LEU cc_start: 0.8280 (mp) cc_final: 0.7912 (mm) REVERT: F 264 ASP cc_start: 0.7244 (t70) cc_final: 0.7035 (t70) REVERT: F 268 ILE cc_start: 0.8078 (mm) cc_final: 0.7805 (mm) REVERT: F 273 ARG cc_start: 0.8091 (mtt-85) cc_final: 0.7729 (mtt-85) REVERT: F 276 ILE cc_start: 0.8018 (mt) cc_final: 0.7727 (mm) REVERT: F 282 GLU cc_start: 0.7435 (mt-10) cc_final: 0.6891 (mt-10) REVERT: F 286 GLU cc_start: 0.6867 (mt-10) cc_final: 0.6445 (mt-10) REVERT: F 291 ILE cc_start: 0.8497 (mt) cc_final: 0.8208 (mm) REVERT: F 311 PHE cc_start: 0.8089 (t80) cc_final: 0.7821 (t80) REVERT: F 314 ARG cc_start: 0.6792 (mmt180) cc_final: 0.6245 (mpt180) REVERT: F 317 GLU cc_start: 0.6843 (mt-10) cc_final: 0.6529 (mt-10) REVERT: F 329 ASN cc_start: 0.8258 (p0) cc_final: 0.7972 (p0) REVERT: F 348 ILE cc_start: 0.7741 (tp) cc_final: 0.6712 (tp) REVERT: F 352 ASP cc_start: 0.7370 (m-30) cc_final: 0.6893 (m-30) REVERT: F 353 ARG cc_start: 0.6825 (ttm110) cc_final: 0.6452 (ttm110) REVERT: F 365 LYS cc_start: 0.8656 (pttt) cc_final: 0.8179 (pttt) REVERT: F 387 TYR cc_start: 0.8464 (m-80) cc_final: 0.8022 (m-80) REVERT: F 392 ARG cc_start: 0.7492 (ttp-110) cc_final: 0.7038 (ttp-110) REVERT: F 415 LYS cc_start: 0.8601 (tptt) cc_final: 0.8143 (ttmm) REVERT: F 430 TYR cc_start: 0.7768 (t80) cc_final: 0.7526 (t80) REVERT: F 437 SER cc_start: 0.7887 (m) cc_final: 0.6904 (p) REVERT: F 441 GLN cc_start: 0.7523 (mm-40) cc_final: 0.7164 (mm-40) REVERT: F 442 TYR cc_start: 0.7876 (m-80) cc_final: 0.7485 (m-80) REVERT: F 445 GLU cc_start: 0.7118 (mm-30) cc_final: 0.6881 (mm-30) REVERT: G 17 SER cc_start: 0.7935 (p) cc_final: 0.7603 (p) REVERT: G 21 VAL cc_start: 0.8044 (t) cc_final: 0.7785 (p) REVERT: G 22 LYS cc_start: 0.8004 (mmtp) cc_final: 0.7783 (mmtp) REVERT: G 42 GLN cc_start: 0.8172 (mm-40) cc_final: 0.7918 (mm110) REVERT: G 57 LYS cc_start: 0.8461 (mttt) cc_final: 0.8108 (mmmm) REVERT: G 59 LYS cc_start: 0.8522 (mtmt) cc_final: 0.8082 (ttmt) REVERT: G 61 MET cc_start: 0.7384 (mmt) cc_final: 0.7176 (mpp) REVERT: G 79 LEU cc_start: 0.7925 (mt) cc_final: 0.7575 (mm) REVERT: G 106 ILE cc_start: 0.8336 (pt) cc_final: 0.8080 (pt) REVERT: G 113 MET cc_start: 0.7010 (tpt) cc_final: 0.6661 (tpt) REVERT: G 123 ARG cc_start: 0.6951 (ttm170) cc_final: 0.6243 (ttt180) REVERT: G 125 LYS cc_start: 0.8135 (mtmt) cc_final: 0.7744 (mtmt) REVERT: G 128 LYS cc_start: 0.8036 (tttt) cc_final: 0.7462 (tttt) REVERT: G 139 THR cc_start: 0.7974 (m) cc_final: 0.7624 (p) REVERT: G 165 LYS cc_start: 0.7787 (pttp) cc_final: 0.7235 (pttp) REVERT: G 168 LYS cc_start: 0.8145 (tttm) cc_final: 0.7885 (tttm) REVERT: G 183 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7160 (mm-30) REVERT: G 201 LYS cc_start: 0.7732 (mmmt) cc_final: 0.7307 (mmmt) REVERT: G 212 GLU cc_start: 0.7695 (pm20) cc_final: 0.7261 (pp20) REVERT: G 232 LYS cc_start: 0.7933 (mttt) cc_final: 0.7558 (mtpp) REVERT: G 233 GLU cc_start: 0.6842 (tm-30) cc_final: 0.6515 (tm-30) REVERT: G 242 ASP cc_start: 0.7387 (m-30) cc_final: 0.7066 (m-30) REVERT: G 249 ARG cc_start: 0.7123 (tpt-90) cc_final: 0.6839 (tpp-160) REVERT: G 254 GLN cc_start: 0.7284 (mm-40) cc_final: 0.6627 (mm-40) REVERT: G 259 MET cc_start: 0.7491 (tpp) cc_final: 0.6835 (tpp) REVERT: G 260 MET cc_start: 0.7807 (mmt) cc_final: 0.7501 (mmt) REVERT: G 265 LYS cc_start: 0.7624 (ttpt) cc_final: 0.7195 (ttmm) REVERT: G 268 LYS cc_start: 0.8188 (mttt) cc_final: 0.7944 (mttt) REVERT: G 274 LYS cc_start: 0.8021 (tttp) cc_final: 0.7425 (ttmt) REVERT: G 278 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7349 (mt-10) REVERT: G 280 ASN cc_start: 0.8615 (m-40) cc_final: 0.8216 (m110) REVERT: G 284 ASN cc_start: 0.7604 (m-40) cc_final: 0.7143 (m-40) REVERT: G 288 ASP cc_start: 0.7613 (m-30) cc_final: 0.6761 (m-30) REVERT: G 302 ASP cc_start: 0.7186 (t70) cc_final: 0.6138 (t70) REVERT: G 303 GLU cc_start: 0.7274 (mm-30) cc_final: 0.6682 (mm-30) REVERT: G 306 MET cc_start: 0.8031 (tpt) cc_final: 0.7461 (mmm) REVERT: G 339 ARG cc_start: 0.7554 (mtp85) cc_final: 0.6922 (mmm160) REVERT: G 362 ARG cc_start: 0.7622 (ttp80) cc_final: 0.7238 (ttp80) REVERT: G 372 LYS cc_start: 0.8377 (ttmt) cc_final: 0.8155 (mtpt) REVERT: G 382 GLU cc_start: 0.7331 (mt-10) cc_final: 0.6966 (mt-10) REVERT: G 384 ILE cc_start: 0.7980 (mt) cc_final: 0.7585 (mm) REVERT: G 392 ASN cc_start: 0.7950 (m-40) cc_final: 0.7472 (t0) REVERT: G 393 HIS cc_start: 0.7593 (t70) cc_final: 0.7268 (t70) REVERT: G 396 GLU cc_start: 0.7316 (mt-10) cc_final: 0.6936 (mt-10) REVERT: G 416 LEU cc_start: 0.8216 (mt) cc_final: 0.8010 (mm) REVERT: G 419 ILE cc_start: 0.8562 (tt) cc_final: 0.8344 (tt) REVERT: G 431 GLU cc_start: 0.7834 (mt-10) cc_final: 0.7625 (mt-10) REVERT: G 435 GLU cc_start: 0.7875 (tt0) cc_final: 0.7645 (tt0) REVERT: G 445 LYS cc_start: 0.7961 (mttm) cc_final: 0.7511 (mttm) REVERT: G 446 ILE cc_start: 0.8092 (mt) cc_final: 0.7531 (pt) REVERT: G 450 GLN cc_start: 0.7374 (mp-120) cc_final: 0.7114 (mp-120) REVERT: H 21 ARG cc_start: 0.7459 (mtm-85) cc_final: 0.7013 (mtm-85) REVERT: H 22 ILE cc_start: 0.7862 (mt) cc_final: 0.7560 (mm) REVERT: H 90 MET cc_start: 0.7887 (mtt) cc_final: 0.7519 (mmm) REVERT: H 115 LYS cc_start: 0.8388 (mtmm) cc_final: 0.8144 (mtmm) REVERT: H 117 GLU cc_start: 0.6971 (tp30) cc_final: 0.6009 (tp30) REVERT: H 126 SER cc_start: 0.8509 (m) cc_final: 0.8067 (t) REVERT: H 132 LYS cc_start: 0.8012 (ttmm) cc_final: 0.7773 (ttmm) REVERT: H 162 THR cc_start: 0.8160 (m) cc_final: 0.7617 (p) REVERT: H 163 LEU cc_start: 0.7877 (mt) cc_final: 0.7622 (mt) REVERT: H 164 LYS cc_start: 0.7966 (ptmt) cc_final: 0.7538 (ptmt) REVERT: H 167 GLU cc_start: 0.7216 (mt-10) cc_final: 0.6876 (mt-10) REVERT: H 168 MET cc_start: 0.6462 (ttm) cc_final: 0.5878 (ttm) REVERT: H 169 GLU cc_start: 0.7551 (tt0) cc_final: 0.6883 (tt0) REVERT: H 172 TYR cc_start: 0.8104 (m-80) cc_final: 0.7767 (m-80) REVERT: H 186 LYS cc_start: 0.8143 (ttpt) cc_final: 0.7432 (ttpt) REVERT: H 188 GLN cc_start: 0.7429 (mp10) cc_final: 0.7042 (mp10) REVERT: H 201 LYS cc_start: 0.7959 (ptmt) cc_final: 0.7589 (ptmt) REVERT: H 207 ARG cc_start: 0.7468 (ptp-170) cc_final: 0.6417 (mtm180) REVERT: H 211 ARG cc_start: 0.7683 (ttp-170) cc_final: 0.7231 (ttp-170) REVERT: H 213 ARG cc_start: 0.7481 (mtt90) cc_final: 0.6947 (mtt90) REVERT: H 214 ASP cc_start: 0.6752 (p0) cc_final: 0.6215 (p0) REVERT: H 216 ASP cc_start: 0.7939 (m-30) cc_final: 0.7634 (m-30) REVERT: H 220 SER cc_start: 0.8556 (p) cc_final: 0.8180 (t) REVERT: H 233 GLN cc_start: 0.7770 (tp40) cc_final: 0.7554 (tp-100) REVERT: H 234 LYS cc_start: 0.8211 (mttp) cc_final: 0.7887 (mttp) REVERT: H 236 LYS cc_start: 0.8574 (ttpt) cc_final: 0.7664 (ttpp) REVERT: H 237 GLU cc_start: 0.7317 (tt0) cc_final: 0.7066 (tt0) REVERT: H 238 VAL cc_start: 0.8579 (t) cc_final: 0.8232 (p) REVERT: H 264 ASP cc_start: 0.6612 (t0) cc_final: 0.6081 (t0) REVERT: H 269 LYS cc_start: 0.7855 (mtpt) cc_final: 0.7199 (mtpt) REVERT: H 274 GLU cc_start: 0.7273 (mt-10) cc_final: 0.7068 (mt-10) REVERT: H 283 TRP cc_start: 0.7512 (m-10) cc_final: 0.6841 (m-10) REVERT: H 288 LYS cc_start: 0.8104 (mtmt) cc_final: 0.7759 (mtmt) REVERT: H 303 MET cc_start: 0.7425 (mmp) cc_final: 0.7076 (mmm) REVERT: H 329 ASN cc_start: 0.8210 (p0) cc_final: 0.7958 (p0) REVERT: H 330 ARG cc_start: 0.7857 (mmt-90) cc_final: 0.7453 (mmt-90) REVERT: H 332 ILE cc_start: 0.8175 (mt) cc_final: 0.7601 (tt) REVERT: H 369 GLN cc_start: 0.7253 (mm-40) cc_final: 0.7015 (mm-40) REVERT: H 371 LEU cc_start: 0.8310 (mt) cc_final: 0.7851 (mt) REVERT: H 380 VAL cc_start: 0.7944 (t) cc_final: 0.7696 (m) REVERT: H 392 ARG cc_start: 0.7631 (ttp-170) cc_final: 0.7298 (ttp80) REVERT: H 401 TYR cc_start: 0.7746 (t80) cc_final: 0.7321 (t80) REVERT: H 414 ARG cc_start: 0.7765 (mtp-110) cc_final: 0.7495 (ttp-170) REVERT: H 420 GLU cc_start: 0.7412 (tt0) cc_final: 0.6618 (tt0) REVERT: H 421 VAL cc_start: 0.8365 (t) cc_final: 0.8016 (t) REVERT: H 430 TYR cc_start: 0.7577 (t80) cc_final: 0.7350 (t80) REVERT: H 443 MET cc_start: 0.7614 (ttm) cc_final: 0.7339 (ttm) REVERT: I 17 SER cc_start: 0.7906 (m) cc_final: 0.7312 (t) REVERT: I 21 VAL cc_start: 0.8028 (t) cc_final: 0.7470 (m) REVERT: I 22 LYS cc_start: 0.8336 (mmpt) cc_final: 0.7946 (mmpt) REVERT: I 43 GLU cc_start: 0.5972 (pp20) cc_final: 0.5101 (pp20) REVERT: I 44 ASN cc_start: 0.7110 (t0) cc_final: 0.6718 (t0) REVERT: I 57 LYS cc_start: 0.8416 (mttm) cc_final: 0.8057 (ttmm) REVERT: I 59 LYS cc_start: 0.7863 (mtmm) cc_final: 0.7567 (mtmm) REVERT: I 85 GLN cc_start: 0.7786 (mm-40) cc_final: 0.7502 (mm-40) REVERT: I 94 CYS cc_start: 0.8177 (t) cc_final: 0.7891 (t) REVERT: I 96 MET cc_start: 0.7858 (ptm) cc_final: 0.7436 (ptm) REVERT: I 114 GLU cc_start: 0.7110 (mt-10) cc_final: 0.6796 (mt-10) REVERT: I 123 ARG cc_start: 0.7402 (ttm110) cc_final: 0.6716 (ttm-80) REVERT: I 126 GLU cc_start: 0.7215 (tt0) cc_final: 0.6821 (tt0) REVERT: I 128 LYS cc_start: 0.7991 (mmmt) cc_final: 0.7653 (mmmt) REVERT: I 137 GLU cc_start: 0.7336 (tt0) cc_final: 0.7048 (tt0) REVERT: I 162 LYS cc_start: 0.7693 (ttpt) cc_final: 0.7250 (ttpp) REVERT: I 171 LYS cc_start: 0.7724 (ttmt) cc_final: 0.6872 (ttpt) REVERT: I 175 SER cc_start: 0.8737 (m) cc_final: 0.8180 (t) REVERT: I 176 ILE cc_start: 0.8294 (mt) cc_final: 0.8019 (mm) REVERT: I 182 LYS cc_start: 0.8005 (mttm) cc_final: 0.7631 (mttm) REVERT: I 183 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7554 (mm-30) REVERT: I 215 LEU cc_start: 0.8570 (tp) cc_final: 0.8182 (tp) REVERT: I 216 GLU cc_start: 0.7091 (tt0) cc_final: 0.6343 (tt0) REVERT: I 220 TYR cc_start: 0.7698 (m-80) cc_final: 0.7357 (m-80) REVERT: I 230 LYS cc_start: 0.8014 (mttm) cc_final: 0.7708 (mttm) REVERT: I 238 VAL cc_start: 0.8062 (m) cc_final: 0.7712 (p) REVERT: I 240 LEU cc_start: 0.7344 (mt) cc_final: 0.7027 (mp) REVERT: I 244 ASP cc_start: 0.7218 (m-30) cc_final: 0.6941 (m-30) REVERT: I 259 MET cc_start: 0.7928 (mtp) cc_final: 0.6783 (mtp) REVERT: I 260 MET cc_start: 0.8093 (mtp) cc_final: 0.7181 (mtp) REVERT: I 262 GLN cc_start: 0.8165 (mt0) cc_final: 0.7738 (mt0) REVERT: I 263 LEU cc_start: 0.8627 (mt) cc_final: 0.8411 (tt) REVERT: I 267 LYS cc_start: 0.7472 (ttpp) cc_final: 0.7132 (ttpp) REVERT: I 268 LYS cc_start: 0.8199 (mtmt) cc_final: 0.7985 (mtpt) REVERT: I 274 LYS cc_start: 0.8397 (tptt) cc_final: 0.8103 (mtpp) REVERT: I 278 GLU cc_start: 0.7632 (mm-30) cc_final: 0.6999 (mm-30) REVERT: I 279 ILE cc_start: 0.8446 (mt) cc_final: 0.8218 (mm) REVERT: I 280 ASN cc_start: 0.8677 (m-40) cc_final: 0.8425 (m-40) REVERT: I 281 LYS cc_start: 0.8671 (mttt) cc_final: 0.8204 (mtpt) REVERT: I 287 ILE cc_start: 0.8337 (mt) cc_final: 0.7997 (mm) REVERT: I 289 GLN cc_start: 0.7771 (mt0) cc_final: 0.7448 (tt0) REVERT: I 320 GLU cc_start: 0.7239 (pt0) cc_final: 0.6847 (pt0) REVERT: I 321 SER cc_start: 0.8759 (t) cc_final: 0.8239 (p) REVERT: I 335 ASN cc_start: 0.7300 (t0) cc_final: 0.6707 (t0) REVERT: I 357 ARG cc_start: 0.7437 (mtt90) cc_final: 0.6210 (mtt90) REVERT: I 359 MET cc_start: 0.7230 (mtm) cc_final: 0.6810 (mtm) REVERT: I 370 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6731 (mt-10) REVERT: I 372 LYS cc_start: 0.8042 (mtpt) cc_final: 0.7762 (mtpp) REVERT: I 374 ILE cc_start: 0.7844 (mt) cc_final: 0.7474 (mm) REVERT: I 376 LYS cc_start: 0.8032 (tptp) cc_final: 0.7764 (tptp) REVERT: I 382 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6880 (mt-10) REVERT: I 391 LEU cc_start: 0.8143 (tp) cc_final: 0.7826 (tt) REVERT: I 392 ASN cc_start: 0.8243 (m-40) cc_final: 0.7755 (m110) REVERT: I 400 LYS cc_start: 0.8462 (mtpp) cc_final: 0.8196 (mtpp) REVERT: I 406 SER cc_start: 0.8757 (m) cc_final: 0.8489 (p) REVERT: I 432 GLU cc_start: 0.7806 (tt0) cc_final: 0.7392 (tp30) REVERT: I 445 LYS cc_start: 0.7882 (mtpp) cc_final: 0.7299 (mtpp) REVERT: I 446 ILE cc_start: 0.8317 (mt) cc_final: 0.7921 (mm) REVERT: I 455 MET cc_start: 0.4824 (mmm) cc_final: 0.4490 (mmm) REVERT: J 18 ARG cc_start: 0.7604 (mtp85) cc_final: 0.7313 (mtp85) REVERT: J 22 ILE cc_start: 0.8058 (mm) cc_final: 0.7655 (mt) REVERT: J 28 ILE cc_start: 0.8489 (mm) cc_final: 0.8186 (mm) REVERT: J 38 GLU cc_start: 0.7849 (tp30) cc_final: 0.7536 (tp30) REVERT: J 46 MET cc_start: 0.7295 (mmt) cc_final: 0.6900 (mmt) REVERT: J 67 LYS cc_start: 0.7689 (mttp) cc_final: 0.7214 (mttp) REVERT: J 88 MET cc_start: 0.7134 (mmp) cc_final: 0.6933 (mmm) REVERT: J 115 LYS cc_start: 0.8097 (mtmt) cc_final: 0.7734 (mtpt) REVERT: J 126 SER cc_start: 0.8235 (m) cc_final: 0.7768 (t) REVERT: J 130 ARG cc_start: 0.7542 (ttm170) cc_final: 0.7103 (ttm-80) REVERT: J 139 GLU cc_start: 0.7204 (tt0) cc_final: 0.6870 (tt0) REVERT: J 160 LYS cc_start: 0.7541 (mttp) cc_final: 0.7242 (mttp) REVERT: J 164 LYS cc_start: 0.8146 (ptmt) cc_final: 0.7558 (ptmt) REVERT: J 172 TYR cc_start: 0.7962 (m-80) cc_final: 0.7703 (m-80) REVERT: J 178 MET cc_start: 0.7752 (tpp) cc_final: 0.7111 (tpp) REVERT: J 179 ILE cc_start: 0.8421 (mt) cc_final: 0.8211 (mt) REVERT: J 181 SER cc_start: 0.8426 (p) cc_final: 0.7896 (p) REVERT: J 184 LYS cc_start: 0.7857 (mttp) cc_final: 0.7444 (mttp) REVERT: J 186 LYS cc_start: 0.8328 (tttt) cc_final: 0.7802 (tttt) REVERT: J 192 VAL cc_start: 0.7508 (t) cc_final: 0.6977 (p) REVERT: J 204 LYS cc_start: 0.7720 (mtmm) cc_final: 0.7344 (mttp) REVERT: J 231 GLU cc_start: 0.7212 (mm-30) cc_final: 0.6639 (tt0) REVERT: J 234 LYS cc_start: 0.7768 (mtpt) cc_final: 0.7324 (mtpp) REVERT: J 236 LYS cc_start: 0.8190 (mtpt) cc_final: 0.7858 (mtpt) REVERT: J 241 THR cc_start: 0.7947 (m) cc_final: 0.7641 (t) REVERT: J 248 ASP cc_start: 0.7099 (m-30) cc_final: 0.6833 (m-30) REVERT: J 251 ASN cc_start: 0.8110 (m-40) cc_final: 0.7640 (m110) REVERT: J 253 ARG cc_start: 0.8176 (ptt-90) cc_final: 0.7823 (ptt180) REVERT: J 267 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7115 (mt-10) REVERT: J 269 LYS cc_start: 0.8168 (mppt) cc_final: 0.7926 (mmtp) REVERT: J 271 GLU cc_start: 0.7619 (mp0) cc_final: 0.7353 (pm20) REVERT: J 284 ARG cc_start: 0.7347 (ttp80) cc_final: 0.7058 (ttt90) REVERT: J 285 GLU cc_start: 0.7076 (mm-30) cc_final: 0.6772 (mm-30) REVERT: J 286 GLU cc_start: 0.7449 (pt0) cc_final: 0.7109 (tt0) REVERT: J 303 MET cc_start: 0.7729 (mmp) cc_final: 0.6702 (mmp) REVERT: J 314 ARG cc_start: 0.6843 (mmt180) cc_final: 0.6556 (mmt180) REVERT: J 329 ASN cc_start: 0.7798 (p0) cc_final: 0.7205 (p0) REVERT: J 332 ILE cc_start: 0.8080 (mm) cc_final: 0.7820 (mm) REVERT: J 348 ILE cc_start: 0.7416 (tp) cc_final: 0.6799 (tt) REVERT: J 352 ASP cc_start: 0.7310 (m-30) cc_final: 0.6782 (m-30) REVERT: J 365 LYS cc_start: 0.7964 (ttpp) cc_final: 0.7443 (ttpp) REVERT: J 368 LYS cc_start: 0.8356 (ttmt) cc_final: 0.7895 (ttmm) REVERT: J 370 ILE cc_start: 0.8080 (mt) cc_final: 0.7824 (mt) REVERT: J 377 GLU cc_start: 0.7739 (tp30) cc_final: 0.7044 (mm-30) REVERT: J 389 VAL cc_start: 0.8752 (t) cc_final: 0.8262 (p) REVERT: J 393 ILE cc_start: 0.8345 (mm) cc_final: 0.8055 (mm) REVERT: J 403 ILE cc_start: 0.8350 (mt) cc_final: 0.8056 (mm) REVERT: J 407 THR cc_start: 0.8042 (p) cc_final: 0.7754 (p) REVERT: J 410 SER cc_start: 0.8600 (t) cc_final: 0.8179 (p) REVERT: J 414 ARG cc_start: 0.8048 (ttt180) cc_final: 0.7821 (ttt180) REVERT: J 415 LYS cc_start: 0.8552 (tptt) cc_final: 0.7761 (ttmm) REVERT: J 416 ARG cc_start: 0.7786 (ptt90) cc_final: 0.7395 (tmm-80) REVERT: J 421 VAL cc_start: 0.8355 (t) cc_final: 0.8155 (t) REVERT: J 422 GLN cc_start: 0.8096 (mm-40) cc_final: 0.7812 (mm-40) REVERT: J 423 VAL cc_start: 0.9017 (t) cc_final: 0.8617 (m) REVERT: J 427 LYS cc_start: 0.8080 (mttm) cc_final: 0.7639 (mttm) REVERT: J 441 GLN cc_start: 0.7526 (mt0) cc_final: 0.7051 (mt0) REVERT: J 442 TYR cc_start: 0.7363 (m-80) cc_final: 0.6351 (m-10) REVERT: J 445 GLU cc_start: 0.7267 (mt-10) cc_final: 0.6940 (mt-10) REVERT: J 446 TYR cc_start: 0.6940 (m-80) cc_final: 0.6711 (m-80) REVERT: Q 65 LEU cc_start: 0.8276 (mt) cc_final: 0.8046 (mp) REVERT: Q 68 ASN cc_start: 0.7815 (m-40) cc_final: 0.7575 (m-40) REVERT: R 59 MET cc_start: 0.6874 (tpp) cc_final: 0.5946 (tpp) REVERT: R 63 ASN cc_start: 0.7774 (m-40) cc_final: 0.7090 (m-40) REVERT: R 68 ASP cc_start: 0.8231 (t0) cc_final: 0.7942 (t0) REVERT: R 72 ARG cc_start: 0.7376 (mtt180) cc_final: 0.7015 (mtt180) REVERT: T 62 MET cc_start: 0.7822 (tpt) cc_final: 0.7459 (tpt) REVERT: T 68 ASP cc_start: 0.8423 (t0) cc_final: 0.8155 (t0) REVERT: T 83 TYR cc_start: 0.7144 (m-80) cc_final: 0.6756 (m-80) REVERT: U 72 ARG cc_start: 0.8014 (mtp85) cc_final: 0.7666 (mmm-85) REVERT: U 74 ILE cc_start: 0.8722 (mt) cc_final: 0.8332 (tp) REVERT: V 73 THR cc_start: 0.8004 (m) cc_final: 0.7781 (p) REVERT: V 84 MET cc_start: 0.7282 (mmm) cc_final: 0.7024 (mmm) REVERT: V 92 ARG cc_start: 0.7999 (tpt-90) cc_final: 0.7592 (tpt-90) REVERT: W 90 MET cc_start: 0.7675 (mmt) cc_final: 0.7261 (mmp) REVERT: X 91 LYS cc_start: 0.8334 (tttt) cc_final: 0.7938 (tptt) outliers start: 1 outliers final: 0 residues processed: 1525 average time/residue: 0.2839 time to fit residues: 670.4602 Evaluate side-chains 1458 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1457 time to evaluate : 1.306 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 86 optimal weight: 0.8980 chunk 372 optimal weight: 7.9990 chunk 329 optimal weight: 1.9990 chunk 69 optimal weight: 4.9990 chunk 285 optimal weight: 0.7980 chunk 324 optimal weight: 2.9990 chunk 309 optimal weight: 0.8980 chunk 73 optimal weight: 0.9990 chunk 253 optimal weight: 2.9990 chunk 93 optimal weight: 5.9990 chunk 453 optimal weight: 4.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 133 HIS ** C 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 304 ASN D 113 GLN E 42 GLN E 247 ASN E 316 HIS E 408 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 188 GLN F 233 GLN F 277 ASN G 236 GLN G 380 GLN ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 ASN ** I 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 203 GLN I 229 HIS ** J 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3904 r_free = 0.3904 target = 0.152153 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3350 r_free = 0.3350 target = 0.114642 restraints weight = 75605.314| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.118225 restraints weight = 34232.588| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3440 r_free = 0.3440 target = 0.120466 restraints weight = 18696.452| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.121879 restraints weight = 11689.892| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3477 r_free = 0.3477 target = 0.122881 restraints weight = 8304.538| |-----------------------------------------------------------------------------| r_work (final): 0.3433 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6912 moved from start: 0.3655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 42288 Z= 0.185 Angle : 0.580 9.394 58418 Z= 0.310 Chirality : 0.042 0.249 6683 Planarity : 0.005 0.109 6399 Dihedral : 22.559 169.806 8216 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 9.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 0.00 % Allowed : 0.40 % Favored : 99.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.23 (0.13), residues: 4328 helix: 1.64 (0.11), residues: 2134 sheet: -0.09 (0.21), residues: 609 loop : 0.19 (0.15), residues: 1585 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.021 0.001 ARG S 32 TYR 0.034 0.002 TYR H 401 PHE 0.034 0.002 PHE W 104 TRP 0.014 0.002 TRP A2015 HIS 0.010 0.001 HIS H 240 Details of bonding type rmsd covalent geometry : bond 0.00378 (42280) covalent geometry : angle 0.57773 (58409) hydrogen bonds : bond 0.04076 ( 2039) hydrogen bonds : angle 3.85353 ( 5511) metal coordination : bond 0.00898 ( 8) metal coordination : angle 3.96434 ( 9) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1523 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1523 time to evaluate : 1.282 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: symmetry clash REVERT: A 888 MET cc_start: 0.0937 (ttt) cc_final: 0.0735 (ttt) REVERT: A 921 ILE cc_start: 0.8033 (mt) cc_final: 0.7716 (mt) REVERT: A 929 VAL cc_start: 0.8591 (t) cc_final: 0.8274 (m) REVERT: A 934 ASP cc_start: 0.7368 (m-30) cc_final: 0.7155 (m-30) REVERT: A 935 VAL cc_start: 0.8622 (t) cc_final: 0.8301 (p) REVERT: A 939 GLN cc_start: 0.7587 (mp10) cc_final: 0.7293 (mp10) REVERT: A 957 ARG cc_start: 0.8299 (mmm160) cc_final: 0.7820 (tpp80) REVERT: A 967 HIS cc_start: 0.8207 (m90) cc_final: 0.7904 (m90) REVERT: A 972 ARG cc_start: 0.7775 (ttp80) cc_final: 0.7096 (ttp80) REVERT: A 974 LEU cc_start: 0.8623 (tp) cc_final: 0.8360 (mt) REVERT: A 1891 GLU cc_start: 0.6943 (tm-30) cc_final: 0.6127 (tm-30) REVERT: A 1892 LYS cc_start: 0.8430 (ttmm) cc_final: 0.8022 (ttmt) REVERT: A 1893 ARG cc_start: 0.8061 (mtt180) cc_final: 0.7631 (mmt90) REVERT: A 1894 LYS cc_start: 0.8331 (ptpp) cc_final: 0.7769 (ptpp) REVERT: A 1897 ARG cc_start: 0.7826 (ttp-110) cc_final: 0.7610 (ttp-110) REVERT: A 1902 GLU cc_start: 0.7323 (tp30) cc_final: 0.7016 (tp30) REVERT: A 1906 GLN cc_start: 0.7805 (tp40) cc_final: 0.7500 (tp40) REVERT: A 1934 SER cc_start: 0.7703 (m) cc_final: 0.7455 (p) REVERT: A 1936 ILE cc_start: 0.8212 (mm) cc_final: 0.7908 (mm) REVERT: A 1948 PHE cc_start: 0.7919 (t80) cc_final: 0.6730 (t80) REVERT: A 1949 TRP cc_start: 0.8162 (m100) cc_final: 0.7050 (m100) REVERT: A 1956 HIS cc_start: 0.7213 (t70) cc_final: 0.6880 (t70) REVERT: A 1964 GLN cc_start: 0.8203 (mt0) cc_final: 0.7756 (mt0) REVERT: A 1965 ARG cc_start: 0.8736 (mmt-90) cc_final: 0.8228 (tpp-160) REVERT: A 1966 LEU cc_start: 0.8404 (mt) cc_final: 0.7985 (mt) REVERT: A 1969 LEU cc_start: 0.8321 (mt) cc_final: 0.8060 (mt) REVERT: A 1972 ILE cc_start: 0.8603 (mm) cc_final: 0.8386 (mm) REVERT: A 1974 GLU cc_start: 0.7469 (mm-30) cc_final: 0.7041 (mm-30) REVERT: A 1984 GLU cc_start: 0.6663 (tm-30) cc_final: 0.6264 (tm-30) REVERT: A 2002 ARG cc_start: 0.7649 (mtt180) cc_final: 0.7246 (tpp80) REVERT: A 2003 GLN cc_start: 0.8087 (tp40) cc_final: 0.7815 (tp40) REVERT: A 2009 GLN cc_start: 0.7748 (tt0) cc_final: 0.7267 (tt0) REVERT: A 2013 GLU cc_start: 0.7490 (tp30) cc_final: 0.6839 (tp30) REVERT: A 2017 ARG cc_start: 0.7832 (mtt-85) cc_final: 0.7378 (mmm-85) REVERT: A 2019 ARG cc_start: 0.7536 (ptp-170) cc_final: 0.7302 (ptp-170) REVERT: A 2022 HIS cc_start: 0.6503 (t70) cc_final: 0.5586 (t70) REVERT: A 2024 ILE cc_start: 0.8809 (mt) cc_final: 0.8463 (mt) REVERT: A 2026 CYS cc_start: 0.7887 (m) cc_final: 0.6795 (m) REVERT: A 2068 MET cc_start: 0.4543 (mtt) cc_final: 0.4028 (mtt) REVERT: A 2071 MET cc_start: 0.7963 (mmm) cc_final: 0.7644 (tpp) REVERT: A 2076 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7417 (mt-10) REVERT: B 262 SER cc_start: 0.7912 (t) cc_final: 0.7492 (p) REVERT: B 278 PHE cc_start: 0.7871 (m-80) cc_final: 0.7655 (m-80) REVERT: C 11 TYR cc_start: 0.7796 (t80) cc_final: 0.7215 (t80) REVERT: C 14 LYS cc_start: 0.8348 (mppt) cc_final: 0.7508 (mptt) REVERT: C 19 HIS cc_start: 0.7884 (p90) cc_final: 0.7308 (p-80) REVERT: C 25 ILE cc_start: 0.8662 (mt) cc_final: 0.8162 (tt) REVERT: C 27 ASN cc_start: 0.8440 (t0) cc_final: 0.8019 (t0) REVERT: C 31 ARG cc_start: 0.8158 (mtm-85) cc_final: 0.7846 (mtm-85) REVERT: C 44 GLN cc_start: 0.8104 (mt0) cc_final: 0.7744 (mt0) REVERT: C 56 TYR cc_start: 0.7823 (m-80) cc_final: 0.7376 (m-80) REVERT: C 57 ILE cc_start: 0.8642 (mp) cc_final: 0.8202 (mm) REVERT: C 61 GLN cc_start: 0.8189 (tt0) cc_final: 0.7948 (tt0) REVERT: C 62 LYS cc_start: 0.8687 (mttp) cc_final: 0.8319 (mmmm) REVERT: C 68 TRP cc_start: 0.8785 (m100) cc_final: 0.8162 (m100) REVERT: C 71 GLN cc_start: 0.8572 (tp40) cc_final: 0.7705 (tp-100) REVERT: C 72 ARG cc_start: 0.7591 (tpt90) cc_final: 0.6210 (tpm170) REVERT: C 73 GLN cc_start: 0.8534 (mt0) cc_final: 0.8183 (mt0) REVERT: C 74 VAL cc_start: 0.8555 (t) cc_final: 0.8195 (m) REVERT: C 76 ASP cc_start: 0.7799 (m-30) cc_final: 0.6423 (m-30) REVERT: C 77 TYR cc_start: 0.8277 (t80) cc_final: 0.7710 (t80) REVERT: C 87 ASP cc_start: 0.8153 (t0) cc_final: 0.7765 (t0) REVERT: C 94 ILE cc_start: 0.8408 (mt) cc_final: 0.8063 (mm) REVERT: C 95 ILE cc_start: 0.8109 (tt) cc_final: 0.7577 (tt) REVERT: C 108 SER cc_start: 0.8930 (m) cc_final: 0.8410 (p) REVERT: C 111 GLU cc_start: 0.8240 (mt-10) cc_final: 0.7522 (mt-10) REVERT: C 113 LEU cc_start: 0.8656 (tp) cc_final: 0.8311 (tp) REVERT: C 142 GLU cc_start: 0.7136 (mp0) cc_final: 0.6030 (mp0) REVERT: C 145 CYS cc_start: 0.8147 (p) cc_final: 0.7884 (p) REVERT: C 158 VAL cc_start: 0.8701 (t) cc_final: 0.8465 (p) REVERT: C 186 GLU cc_start: 0.6464 (tm-30) cc_final: 0.5989 (tm-30) REVERT: C 204 GLN cc_start: 0.7833 (tp40) cc_final: 0.7105 (tp40) REVERT: C 205 VAL cc_start: 0.8340 (t) cc_final: 0.8025 (t) REVERT: C 208 ASP cc_start: 0.6788 (m-30) cc_final: 0.6430 (m-30) REVERT: C 215 ASP cc_start: 0.7423 (t0) cc_final: 0.7018 (t0) REVERT: C 218 ARG cc_start: 0.8062 (ttp-110) cc_final: 0.7402 (tmm-80) REVERT: C 224 LYS cc_start: 0.7697 (ttmm) cc_final: 0.7341 (ttmm) REVERT: C 226 LYS cc_start: 0.7778 (mptt) cc_final: 0.7525 (mptt) REVERT: C 279 GLU cc_start: 0.7805 (tp30) cc_final: 0.7393 (tp30) REVERT: C 280 ILE cc_start: 0.8477 (mm) cc_final: 0.7958 (mm) REVERT: C 283 ASN cc_start: 0.7897 (m110) cc_final: 0.7548 (m-40) REVERT: C 286 ASP cc_start: 0.7862 (m-30) cc_final: 0.7582 (p0) REVERT: C 289 ILE cc_start: 0.9061 (mt) cc_final: 0.8701 (mt) REVERT: C 291 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7169 (mt-10) REVERT: C 316 ASN cc_start: 0.7941 (m-40) cc_final: 0.7589 (m-40) REVERT: C 319 LEU cc_start: 0.8316 (mp) cc_final: 0.8082 (mm) REVERT: C 323 ASN cc_start: 0.8336 (m110) cc_final: 0.7953 (m110) REVERT: C 361 GLU cc_start: 0.8172 (mm-30) cc_final: 0.7469 (mm-30) REVERT: C 374 ASP cc_start: 0.8511 (m-30) cc_final: 0.7671 (m-30) REVERT: C 375 MET cc_start: 0.7442 (mtp) cc_final: 0.6964 (mtp) REVERT: C 393 LYS cc_start: 0.8738 (tppp) cc_final: 0.8491 (tttm) REVERT: D 30 ARG cc_start: 0.8206 (ttm170) cc_final: 0.7730 (ttm170) REVERT: D 37 ASN cc_start: 0.7886 (m110) cc_final: 0.7571 (m-40) REVERT: E 21 VAL cc_start: 0.8357 (t) cc_final: 0.7821 (p) REVERT: E 34 GLN cc_start: 0.8353 (tp40) cc_final: 0.8084 (tm-30) REVERT: E 54 GLU cc_start: 0.7858 (mt-10) cc_final: 0.7618 (mt-10) REVERT: E 57 LYS cc_start: 0.8816 (mttt) cc_final: 0.8316 (mmmm) REVERT: E 74 THR cc_start: 0.7791 (p) cc_final: 0.6719 (t) REVERT: E 90 LYS cc_start: 0.8265 (ttmt) cc_final: 0.7982 (ttmt) REVERT: E 110 GLU cc_start: 0.6880 (tp30) cc_final: 0.6583 (tp30) REVERT: E 113 MET cc_start: 0.6973 (tpt) cc_final: 0.6623 (tpp) REVERT: E 123 ARG cc_start: 0.7484 (mtp85) cc_final: 0.6920 (mtp85) REVERT: E 124 ILE cc_start: 0.7910 (tt) cc_final: 0.7668 (pt) REVERT: E 125 LYS cc_start: 0.8333 (mttt) cc_final: 0.8093 (mttt) REVERT: E 128 LYS cc_start: 0.7785 (mmtt) cc_final: 0.7422 (mmtt) REVERT: E 162 LYS cc_start: 0.8112 (ptmt) cc_final: 0.7564 (ptmt) REVERT: E 168 LYS cc_start: 0.7270 (ttmt) cc_final: 0.6970 (ttmt) REVERT: E 169 GLN cc_start: 0.7789 (mt0) cc_final: 0.7511 (mt0) REVERT: E 180 LEU cc_start: 0.8608 (mt) cc_final: 0.8317 (mt) REVERT: E 181 GLN cc_start: 0.7904 (mt0) cc_final: 0.7339 (mt0) REVERT: E 192 TYR cc_start: 0.7430 (t80) cc_final: 0.7122 (t80) REVERT: E 206 CYS cc_start: 0.8662 (t) cc_final: 0.8087 (t) REVERT: E 220 TYR cc_start: 0.7436 (m-80) cc_final: 0.7006 (m-80) REVERT: E 229 HIS cc_start: 0.7174 (t70) cc_final: 0.6821 (t70) REVERT: E 230 LYS cc_start: 0.8263 (mttt) cc_final: 0.7676 (mttt) REVERT: E 231 LYS cc_start: 0.8404 (mttp) cc_final: 0.7961 (mttp) REVERT: E 242 ASP cc_start: 0.7082 (m-30) cc_final: 0.6589 (m-30) REVERT: E 244 ASP cc_start: 0.7183 (m-30) cc_final: 0.6826 (m-30) REVERT: E 245 VAL cc_start: 0.8168 (t) cc_final: 0.7842 (p) REVERT: E 256 ILE cc_start: 0.8005 (pt) cc_final: 0.7203 (mm) REVERT: E 258 SER cc_start: 0.7775 (p) cc_final: 0.7499 (p) REVERT: E 263 LEU cc_start: 0.7865 (mt) cc_final: 0.7541 (mt) REVERT: E 264 MET cc_start: 0.7062 (mtm) cc_final: 0.6107 (mtm) REVERT: E 267 LYS cc_start: 0.7852 (mttp) cc_final: 0.7577 (mttp) REVERT: E 268 LYS cc_start: 0.7753 (mtmm) cc_final: 0.7367 (mtmm) REVERT: E 276 ARG cc_start: 0.8008 (mtt90) cc_final: 0.7589 (mtt180) REVERT: E 278 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7201 (mm-30) REVERT: E 285 LYS cc_start: 0.8043 (ttmm) cc_final: 0.7662 (ttmm) REVERT: E 289 GLN cc_start: 0.7713 (mt0) cc_final: 0.7487 (mt0) REVERT: E 293 GLU cc_start: 0.7545 (tt0) cc_final: 0.7305 (tt0) REVERT: E 302 ASP cc_start: 0.6912 (t0) cc_final: 0.6476 (t0) REVERT: E 311 CYS cc_start: 0.7595 (m) cc_final: 0.7230 (m) REVERT: E 323 ILE cc_start: 0.8229 (mt) cc_final: 0.7756 (tt) REVERT: E 336 CYS cc_start: 0.7132 (t) cc_final: 0.6699 (t) REVERT: E 346 SER cc_start: 0.8414 (m) cc_final: 0.7663 (p) REVERT: E 356 ASP cc_start: 0.6886 (t0) cc_final: 0.6464 (t0) REVERT: E 362 ARG cc_start: 0.7052 (ttt-90) cc_final: 0.6751 (ttt180) REVERT: E 366 TYR cc_start: 0.7156 (m-80) cc_final: 0.6815 (m-80) REVERT: E 371 MET cc_start: 0.7529 (mtt) cc_final: 0.7131 (mtt) REVERT: E 372 LYS cc_start: 0.8644 (mtpt) cc_final: 0.8431 (mttm) REVERT: E 380 GLN cc_start: 0.7983 (pt0) cc_final: 0.7680 (pt0) REVERT: E 388 GLU cc_start: 0.7493 (tp30) cc_final: 0.7081 (tp30) REVERT: E 389 GLU cc_start: 0.7656 (tt0) cc_final: 0.7236 (tt0) REVERT: E 392 ASN cc_start: 0.7977 (m-40) cc_final: 0.7469 (m-40) REVERT: E 393 HIS cc_start: 0.7867 (t70) cc_final: 0.7501 (t-170) REVERT: E 397 ILE cc_start: 0.8362 (mt) cc_final: 0.7887 (mm) REVERT: E 427 LYS cc_start: 0.8426 (ttpp) cc_final: 0.7277 (ttpp) REVERT: E 429 HIS cc_start: 0.7865 (m170) cc_final: 0.7642 (m90) REVERT: E 430 VAL cc_start: 0.8264 (t) cc_final: 0.7941 (p) REVERT: E 431 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7247 (mt-10) REVERT: E 432 GLU cc_start: 0.7542 (tt0) cc_final: 0.7324 (tt0) REVERT: E 445 LYS cc_start: 0.8248 (ttmm) cc_final: 0.7995 (ttmm) REVERT: F 18 ARG cc_start: 0.7497 (mmm-85) cc_final: 0.7020 (mmm-85) REVERT: F 19 ILE cc_start: 0.8460 (tt) cc_final: 0.8217 (tp) REVERT: F 29 ARG cc_start: 0.8037 (mmm-85) cc_final: 0.7539 (mmm-85) REVERT: F 35 ASP cc_start: 0.7789 (m-30) cc_final: 0.7474 (m-30) REVERT: F 46 MET cc_start: 0.7346 (mmm) cc_final: 0.6954 (mtp) REVERT: F 61 GLU cc_start: 0.7476 (mm-30) cc_final: 0.7177 (mm-30) REVERT: F 67 LYS cc_start: 0.8145 (tttp) cc_final: 0.7717 (tttp) REVERT: F 68 ILE cc_start: 0.8107 (mm) cc_final: 0.7832 (mm) REVERT: F 83 LYS cc_start: 0.7471 (mtmm) cc_final: 0.7178 (mttp) REVERT: F 106 SER cc_start: 0.8520 (m) cc_final: 0.7135 (t) REVERT: F 115 LYS cc_start: 0.8073 (mtmt) cc_final: 0.7696 (mtmm) REVERT: F 124 ARG cc_start: 0.7412 (mtp85) cc_final: 0.7092 (mmm-85) REVERT: F 129 VAL cc_start: 0.7943 (t) cc_final: 0.7679 (m) REVERT: F 132 LYS cc_start: 0.7931 (ttmm) cc_final: 0.7353 (ttmm) REVERT: F 160 LYS cc_start: 0.7720 (ttpt) cc_final: 0.7399 (ttpt) REVERT: F 178 MET cc_start: 0.7717 (tpp) cc_final: 0.7422 (tpp) REVERT: F 179 ILE cc_start: 0.8179 (mm) cc_final: 0.7895 (mm) REVERT: F 186 LYS cc_start: 0.7997 (mttm) cc_final: 0.7498 (mttm) REVERT: F 216 ASP cc_start: 0.7588 (m-30) cc_final: 0.7237 (m-30) REVERT: F 234 LYS cc_start: 0.7688 (mttm) cc_final: 0.6827 (mttm) REVERT: F 241 THR cc_start: 0.8102 (m) cc_final: 0.7763 (t) REVERT: F 258 LEU cc_start: 0.8286 (mp) cc_final: 0.7935 (mm) REVERT: F 268 ILE cc_start: 0.8094 (mm) cc_final: 0.7802 (mm) REVERT: F 273 ARG cc_start: 0.8115 (mtt-85) cc_final: 0.7800 (mtt90) REVERT: F 276 ILE cc_start: 0.8013 (mt) cc_final: 0.7728 (mm) REVERT: F 282 GLU cc_start: 0.7475 (mt-10) cc_final: 0.6929 (mt-10) REVERT: F 286 GLU cc_start: 0.6846 (mt-10) cc_final: 0.6411 (mt-10) REVERT: F 291 ILE cc_start: 0.8490 (mt) cc_final: 0.8208 (mm) REVERT: F 314 ARG cc_start: 0.6750 (mmt180) cc_final: 0.6211 (mpt180) REVERT: F 317 GLU cc_start: 0.6763 (mt-10) cc_final: 0.6504 (mt-10) REVERT: F 328 THR cc_start: 0.8527 (t) cc_final: 0.8189 (m) REVERT: F 329 ASN cc_start: 0.8283 (p0) cc_final: 0.7928 (p0) REVERT: F 352 ASP cc_start: 0.7442 (m-30) cc_final: 0.7047 (m-30) REVERT: F 365 LYS cc_start: 0.8643 (pttt) cc_final: 0.8166 (pttt) REVERT: F 387 TYR cc_start: 0.8456 (m-80) cc_final: 0.7986 (m-80) REVERT: F 392 ARG cc_start: 0.7604 (ttp-110) cc_final: 0.7198 (ttp-110) REVERT: F 415 LYS cc_start: 0.8598 (tptt) cc_final: 0.8161 (ttmm) REVERT: F 437 SER cc_start: 0.7968 (m) cc_final: 0.6980 (p) REVERT: F 441 GLN cc_start: 0.7520 (mm-40) cc_final: 0.7180 (mm-40) REVERT: F 442 TYR cc_start: 0.7850 (m-80) cc_final: 0.7388 (m-80) REVERT: F 445 GLU cc_start: 0.7119 (mm-30) cc_final: 0.6851 (mm-30) REVERT: G 17 SER cc_start: 0.7953 (p) cc_final: 0.7636 (p) REVERT: G 21 VAL cc_start: 0.8053 (t) cc_final: 0.7795 (p) REVERT: G 22 LYS cc_start: 0.8022 (mmtp) cc_final: 0.7815 (mmtp) REVERT: G 57 LYS cc_start: 0.8454 (mttt) cc_final: 0.7915 (mmmm) REVERT: G 59 LYS cc_start: 0.8530 (mtmt) cc_final: 0.8174 (ttmt) REVERT: G 79 LEU cc_start: 0.7991 (mt) cc_final: 0.7671 (mm) REVERT: G 106 ILE cc_start: 0.8276 (pt) cc_final: 0.8067 (pt) REVERT: G 113 MET cc_start: 0.6995 (tpt) cc_final: 0.6485 (tpp) REVERT: G 123 ARG cc_start: 0.6948 (ttm170) cc_final: 0.6291 (ttt180) REVERT: G 125 LYS cc_start: 0.8150 (mtmt) cc_final: 0.7743 (mtmt) REVERT: G 128 LYS cc_start: 0.8042 (tttt) cc_final: 0.7086 (tttt) REVERT: G 139 THR cc_start: 0.7957 (m) cc_final: 0.7607 (p) REVERT: G 165 LYS cc_start: 0.7821 (pttp) cc_final: 0.7255 (pttp) REVERT: G 168 LYS cc_start: 0.8165 (tttm) cc_final: 0.7894 (tttm) REVERT: G 173 ASP cc_start: 0.8405 (t0) cc_final: 0.8181 (t0) REVERT: G 183 GLU cc_start: 0.7663 (mm-30) cc_final: 0.7196 (mm-30) REVERT: G 193 ILE cc_start: 0.8558 (mt) cc_final: 0.8218 (mm) REVERT: G 201 LYS cc_start: 0.7745 (mmmt) cc_final: 0.7323 (mmmt) REVERT: G 212 GLU cc_start: 0.7680 (pm20) cc_final: 0.6079 (pp20) REVERT: G 230 LYS cc_start: 0.8381 (mttm) cc_final: 0.8111 (mttm) REVERT: G 232 LYS cc_start: 0.7961 (mttt) cc_final: 0.7680 (mttt) REVERT: G 233 GLU cc_start: 0.6836 (tm-30) cc_final: 0.6539 (tm-30) REVERT: G 242 ASP cc_start: 0.7401 (m-30) cc_final: 0.7062 (m-30) REVERT: G 249 ARG cc_start: 0.7177 (tpt-90) cc_final: 0.6864 (tpp-160) REVERT: G 254 GLN cc_start: 0.7323 (mm-40) cc_final: 0.6701 (mm-40) REVERT: G 259 MET cc_start: 0.7536 (tpp) cc_final: 0.6856 (tpp) REVERT: G 260 MET cc_start: 0.7826 (mmt) cc_final: 0.7488 (mmt) REVERT: G 265 LYS cc_start: 0.7795 (ttpt) cc_final: 0.7178 (ttmm) REVERT: G 268 LYS cc_start: 0.8179 (mttt) cc_final: 0.7918 (mttt) REVERT: G 274 LYS cc_start: 0.7969 (tttp) cc_final: 0.7421 (ttmt) REVERT: G 278 GLU cc_start: 0.7827 (mt-10) cc_final: 0.7350 (mt-10) REVERT: G 280 ASN cc_start: 0.8527 (m-40) cc_final: 0.8153 (m110) REVERT: G 284 ASN cc_start: 0.7584 (m-40) cc_final: 0.7119 (m-40) REVERT: G 288 ASP cc_start: 0.7614 (m-30) cc_final: 0.6756 (m-30) REVERT: G 302 ASP cc_start: 0.7196 (t70) cc_final: 0.6103 (t70) REVERT: G 303 GLU cc_start: 0.7306 (mm-30) cc_final: 0.6695 (mm-30) REVERT: G 306 MET cc_start: 0.8044 (tpt) cc_final: 0.7455 (mmm) REVERT: G 339 ARG cc_start: 0.7588 (mtp85) cc_final: 0.6931 (mmm160) REVERT: G 353 ASP cc_start: 0.7748 (m-30) cc_final: 0.7539 (m-30) REVERT: G 362 ARG cc_start: 0.7642 (ttp80) cc_final: 0.7284 (ttp80) REVERT: G 382 GLU cc_start: 0.7352 (mt-10) cc_final: 0.6971 (mt-10) REVERT: G 384 ILE cc_start: 0.7982 (mt) cc_final: 0.7592 (mt) REVERT: G 392 ASN cc_start: 0.7942 (m-40) cc_final: 0.7376 (t0) REVERT: G 393 HIS cc_start: 0.7611 (t70) cc_final: 0.7298 (t70) REVERT: G 396 GLU cc_start: 0.7321 (mt-10) cc_final: 0.6949 (mt-10) REVERT: G 414 ASN cc_start: 0.7806 (t0) cc_final: 0.7505 (t0) REVERT: G 416 LEU cc_start: 0.8262 (mt) cc_final: 0.8018 (mm) REVERT: G 430 VAL cc_start: 0.8372 (t) cc_final: 0.8100 (t) REVERT: G 431 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7625 (mt-10) REVERT: G 435 GLU cc_start: 0.7876 (tt0) cc_final: 0.7651 (tt0) REVERT: G 445 LYS cc_start: 0.7951 (mttm) cc_final: 0.7521 (mttm) REVERT: G 446 ILE cc_start: 0.8187 (mt) cc_final: 0.7544 (pt) REVERT: G 450 GLN cc_start: 0.7400 (mp-120) cc_final: 0.7052 (mp-120) REVERT: H 21 ARG cc_start: 0.7486 (mtm-85) cc_final: 0.7036 (mtm-85) REVERT: H 26 SER cc_start: 0.7496 (p) cc_final: 0.7202 (p) REVERT: H 83 LYS cc_start: 0.7227 (mtmm) cc_final: 0.7016 (mtmm) REVERT: H 90 MET cc_start: 0.7850 (mtt) cc_final: 0.7527 (mmm) REVERT: H 115 LYS cc_start: 0.8291 (mtmm) cc_final: 0.8047 (mtmm) REVERT: H 117 GLU cc_start: 0.6964 (tp30) cc_final: 0.6022 (tp30) REVERT: H 126 SER cc_start: 0.8498 (m) cc_final: 0.8080 (t) REVERT: H 132 LYS cc_start: 0.7964 (ttmm) cc_final: 0.7714 (ttmm) REVERT: H 137 ILE cc_start: 0.8366 (pt) cc_final: 0.7702 (pt) REVERT: H 163 LEU cc_start: 0.7871 (mt) cc_final: 0.7640 (mt) REVERT: H 164 LYS cc_start: 0.7990 (ptmt) cc_final: 0.7508 (ptmt) REVERT: H 167 GLU cc_start: 0.7239 (mt-10) cc_final: 0.6918 (mt-10) REVERT: H 168 MET cc_start: 0.6509 (ttm) cc_final: 0.5858 (ttm) REVERT: H 169 GLU cc_start: 0.7572 (tt0) cc_final: 0.6925 (tt0) REVERT: H 172 TYR cc_start: 0.8122 (m-80) cc_final: 0.7776 (m-80) REVERT: H 186 LYS cc_start: 0.8152 (ttpt) cc_final: 0.7441 (ttpt) REVERT: H 188 GLN cc_start: 0.7438 (mp10) cc_final: 0.7022 (mp10) REVERT: H 207 ARG cc_start: 0.7504 (ptp-170) cc_final: 0.6345 (mtm180) REVERT: H 209 PHE cc_start: 0.7746 (t80) cc_final: 0.7516 (t80) REVERT: H 213 ARG cc_start: 0.7492 (mtt90) cc_final: 0.6924 (mtt90) REVERT: H 214 ASP cc_start: 0.6734 (p0) cc_final: 0.6220 (p0) REVERT: H 216 ASP cc_start: 0.7951 (m-30) cc_final: 0.7651 (m-30) REVERT: H 233 GLN cc_start: 0.7856 (tp40) cc_final: 0.7598 (tp40) REVERT: H 234 LYS cc_start: 0.8135 (mttp) cc_final: 0.7869 (mttp) REVERT: H 236 LYS cc_start: 0.8498 (ttpt) cc_final: 0.7749 (ttpp) REVERT: H 238 VAL cc_start: 0.8505 (t) cc_final: 0.8260 (p) REVERT: H 264 ASP cc_start: 0.6608 (t0) cc_final: 0.6019 (t0) REVERT: H 269 LYS cc_start: 0.7863 (mtpt) cc_final: 0.7207 (mtpt) REVERT: H 274 GLU cc_start: 0.7288 (mt-10) cc_final: 0.7086 (mt-10) REVERT: H 288 LYS cc_start: 0.8100 (mtmt) cc_final: 0.7738 (mtmt) REVERT: H 303 MET cc_start: 0.7431 (mmp) cc_final: 0.7067 (mmm) REVERT: H 329 ASN cc_start: 0.8218 (p0) cc_final: 0.7975 (p0) REVERT: H 330 ARG cc_start: 0.7870 (mmt-90) cc_final: 0.7442 (mmt-90) REVERT: H 332 ILE cc_start: 0.8191 (mt) cc_final: 0.7622 (tt) REVERT: H 371 LEU cc_start: 0.8345 (mt) cc_final: 0.7924 (mt) REVERT: H 372 ARG cc_start: 0.8140 (mtt90) cc_final: 0.7924 (mtt-85) REVERT: H 380 VAL cc_start: 0.7945 (t) cc_final: 0.7732 (m) REVERT: H 392 ARG cc_start: 0.7638 (ttp-170) cc_final: 0.7313 (ttp80) REVERT: H 401 TYR cc_start: 0.7778 (t80) cc_final: 0.7567 (t80) REVERT: H 414 ARG cc_start: 0.7773 (mtp-110) cc_final: 0.7510 (ttp-170) REVERT: H 420 GLU cc_start: 0.7473 (tt0) cc_final: 0.6668 (tt0) REVERT: H 421 VAL cc_start: 0.8381 (t) cc_final: 0.8011 (t) REVERT: H 443 MET cc_start: 0.7627 (ttm) cc_final: 0.7376 (ttm) REVERT: I 17 SER cc_start: 0.7897 (m) cc_final: 0.7334 (t) REVERT: I 21 VAL cc_start: 0.8019 (t) cc_final: 0.7454 (m) REVERT: I 22 LYS cc_start: 0.8343 (mmpt) cc_final: 0.7949 (mmpt) REVERT: I 43 GLU cc_start: 0.5995 (pp20) cc_final: 0.5101 (pp20) REVERT: I 44 ASN cc_start: 0.7157 (t0) cc_final: 0.6773 (t0) REVERT: I 57 LYS cc_start: 0.8431 (mttm) cc_final: 0.8036 (ttmm) REVERT: I 59 LYS cc_start: 0.7939 (mtmm) cc_final: 0.7609 (mtmm) REVERT: I 85 GLN cc_start: 0.7793 (mm-40) cc_final: 0.7510 (mm-40) REVERT: I 94 CYS cc_start: 0.8116 (t) cc_final: 0.7820 (t) REVERT: I 114 GLU cc_start: 0.7152 (mt-10) cc_final: 0.6812 (mt-10) REVERT: I 123 ARG cc_start: 0.7379 (ttm110) cc_final: 0.6775 (ttm-80) REVERT: I 126 GLU cc_start: 0.7242 (tt0) cc_final: 0.6533 (tt0) REVERT: I 128 LYS cc_start: 0.7996 (mmmt) cc_final: 0.7570 (mmmt) REVERT: I 137 GLU cc_start: 0.7340 (tt0) cc_final: 0.7075 (tt0) REVERT: I 162 LYS cc_start: 0.7702 (ttpt) cc_final: 0.7268 (ttpt) REVERT: I 171 LYS cc_start: 0.7706 (ttmt) cc_final: 0.6789 (ttpt) REVERT: I 175 SER cc_start: 0.8720 (m) cc_final: 0.8182 (t) REVERT: I 176 ILE cc_start: 0.8318 (mt) cc_final: 0.8038 (mm) REVERT: I 182 LYS cc_start: 0.8029 (mttm) cc_final: 0.7663 (mttm) REVERT: I 183 GLU cc_start: 0.7864 (mm-30) cc_final: 0.7573 (mm-30) REVERT: I 215 LEU cc_start: 0.8598 (tp) cc_final: 0.8195 (tp) REVERT: I 216 GLU cc_start: 0.7121 (tt0) cc_final: 0.6367 (tt0) REVERT: I 220 TYR cc_start: 0.7690 (m-80) cc_final: 0.7320 (m-80) REVERT: I 230 LYS cc_start: 0.7981 (mttm) cc_final: 0.7694 (mttm) REVERT: I 238 VAL cc_start: 0.8020 (m) cc_final: 0.7696 (p) REVERT: I 240 LEU cc_start: 0.7349 (mt) cc_final: 0.7017 (mp) REVERT: I 244 ASP cc_start: 0.7355 (m-30) cc_final: 0.7072 (m-30) REVERT: I 259 MET cc_start: 0.7932 (mtp) cc_final: 0.6886 (mtp) REVERT: I 260 MET cc_start: 0.8169 (mtp) cc_final: 0.7225 (mtp) REVERT: I 262 GLN cc_start: 0.8175 (mt0) cc_final: 0.7844 (mt0) REVERT: I 267 LYS cc_start: 0.7474 (ttpp) cc_final: 0.7113 (ttpp) REVERT: I 268 LYS cc_start: 0.8172 (mtmt) cc_final: 0.7954 (mtpt) REVERT: I 274 LYS cc_start: 0.8437 (tptt) cc_final: 0.8120 (mtpp) REVERT: I 278 GLU cc_start: 0.7661 (mm-30) cc_final: 0.7080 (mm-30) REVERT: I 279 ILE cc_start: 0.8452 (mt) cc_final: 0.8195 (mm) REVERT: I 280 ASN cc_start: 0.8687 (m-40) cc_final: 0.8430 (m-40) REVERT: I 281 LYS cc_start: 0.8671 (mttt) cc_final: 0.8190 (mtpt) REVERT: I 287 ILE cc_start: 0.8326 (mt) cc_final: 0.7986 (mm) REVERT: I 289 GLN cc_start: 0.7815 (mt0) cc_final: 0.7451 (tt0) REVERT: I 293 GLU cc_start: 0.7247 (tt0) cc_final: 0.6943 (tm-30) REVERT: I 320 GLU cc_start: 0.7252 (pt0) cc_final: 0.6893 (pt0) REVERT: I 321 SER cc_start: 0.8741 (t) cc_final: 0.8249 (p) REVERT: I 335 ASN cc_start: 0.7297 (t0) cc_final: 0.6721 (t0) REVERT: I 357 ARG cc_start: 0.7451 (mtt90) cc_final: 0.6212 (mtt90) REVERT: I 359 MET cc_start: 0.7201 (mtm) cc_final: 0.6810 (mtm) REVERT: I 370 GLU cc_start: 0.7355 (mt-10) cc_final: 0.6723 (mt-10) REVERT: I 372 LYS cc_start: 0.8050 (mtpt) cc_final: 0.7768 (mtpp) REVERT: I 374 ILE cc_start: 0.7840 (mt) cc_final: 0.7473 (mm) REVERT: I 376 LYS cc_start: 0.8027 (tptp) cc_final: 0.7764 (tptp) REVERT: I 382 GLU cc_start: 0.7125 (mt-10) cc_final: 0.6876 (mt-10) REVERT: I 391 LEU cc_start: 0.8147 (tp) cc_final: 0.7834 (tt) REVERT: I 392 ASN cc_start: 0.8292 (m-40) cc_final: 0.7768 (m110) REVERT: I 400 LYS cc_start: 0.8467 (mtpp) cc_final: 0.8217 (mtpp) REVERT: I 406 SER cc_start: 0.8731 (m) cc_final: 0.8447 (p) REVERT: I 432 GLU cc_start: 0.7831 (tt0) cc_final: 0.7388 (tp30) REVERT: I 445 LYS cc_start: 0.7886 (mtpp) cc_final: 0.7318 (mtpp) REVERT: I 446 ILE cc_start: 0.8324 (mt) cc_final: 0.7932 (mm) REVERT: I 455 MET cc_start: 0.4642 (mmm) cc_final: 0.4300 (mmm) REVERT: J 18 ARG cc_start: 0.7633 (mtp85) cc_final: 0.7384 (mtp85) REVERT: J 22 ILE cc_start: 0.8028 (mm) cc_final: 0.7827 (mt) REVERT: J 28 ILE cc_start: 0.8490 (mm) cc_final: 0.8195 (mm) REVERT: J 38 GLU cc_start: 0.7854 (tp30) cc_final: 0.7535 (tp30) REVERT: J 46 MET cc_start: 0.7301 (mmt) cc_final: 0.6925 (mmt) REVERT: J 67 LYS cc_start: 0.7694 (mttp) cc_final: 0.7211 (mttp) REVERT: J 88 MET cc_start: 0.7143 (mmp) cc_final: 0.6915 (mmm) REVERT: J 115 LYS cc_start: 0.8117 (mtmt) cc_final: 0.7709 (mtpt) REVERT: J 126 SER cc_start: 0.8272 (m) cc_final: 0.7768 (t) REVERT: J 130 ARG cc_start: 0.7561 (ttm170) cc_final: 0.7121 (ttm-80) REVERT: J 160 LYS cc_start: 0.7448 (mttp) cc_final: 0.7191 (mttp) REVERT: J 164 LYS cc_start: 0.8152 (ptmt) cc_final: 0.7567 (ptmt) REVERT: J 168 MET cc_start: 0.6858 (ptm) cc_final: 0.6605 (ptm) REVERT: J 172 TYR cc_start: 0.7994 (m-80) cc_final: 0.7687 (m-80) REVERT: J 178 MET cc_start: 0.7752 (tpp) cc_final: 0.7114 (tpp) REVERT: J 179 ILE cc_start: 0.8438 (mt) cc_final: 0.8218 (mt) REVERT: J 181 SER cc_start: 0.8436 (p) cc_final: 0.8021 (p) REVERT: J 184 LYS cc_start: 0.7900 (mttp) cc_final: 0.7442 (mttp) REVERT: J 186 LYS cc_start: 0.8343 (tttt) cc_final: 0.7832 (tttt) REVERT: J 192 VAL cc_start: 0.7497 (t) cc_final: 0.6982 (p) REVERT: J 204 LYS cc_start: 0.7735 (mtmm) cc_final: 0.7344 (mttp) REVERT: J 231 GLU cc_start: 0.7199 (mm-30) cc_final: 0.6936 (mm-30) REVERT: J 234 LYS cc_start: 0.7795 (mtpt) cc_final: 0.7571 (mtpp) REVERT: J 236 LYS cc_start: 0.8207 (mtpt) cc_final: 0.7890 (mtpt) REVERT: J 241 THR cc_start: 0.7943 (m) cc_final: 0.7633 (t) REVERT: J 246 GLU cc_start: 0.7747 (mt-10) cc_final: 0.7534 (mt-10) REVERT: J 248 ASP cc_start: 0.7073 (m-30) cc_final: 0.6788 (m-30) REVERT: J 251 ASN cc_start: 0.8128 (m-40) cc_final: 0.7731 (m110) REVERT: J 253 ARG cc_start: 0.8180 (ptt-90) cc_final: 0.7853 (ptt180) REVERT: J 284 ARG cc_start: 0.7330 (ttp80) cc_final: 0.7057 (ttt90) REVERT: J 285 GLU cc_start: 0.7090 (mm-30) cc_final: 0.6780 (mm-30) REVERT: J 286 GLU cc_start: 0.7468 (pt0) cc_final: 0.7067 (pt0) REVERT: J 303 MET cc_start: 0.7773 (mmp) cc_final: 0.6749 (mmp) REVERT: J 314 ARG cc_start: 0.6937 (mmt180) cc_final: 0.6553 (mmt180) REVERT: J 329 ASN cc_start: 0.7767 (p0) cc_final: 0.7052 (p0) REVERT: J 332 ILE cc_start: 0.8106 (mm) cc_final: 0.7838 (mm) REVERT: J 348 ILE cc_start: 0.7426 (tp) cc_final: 0.6784 (tt) REVERT: J 352 ASP cc_start: 0.7322 (m-30) cc_final: 0.6751 (m-30) REVERT: J 353 ARG cc_start: 0.7373 (mtt-85) cc_final: 0.6717 (mtt-85) REVERT: J 365 LYS cc_start: 0.7971 (ttpp) cc_final: 0.7428 (ttpp) REVERT: J 368 LYS cc_start: 0.8325 (ttmt) cc_final: 0.7927 (ttmm) REVERT: J 370 ILE cc_start: 0.8069 (mt) cc_final: 0.7816 (mt) REVERT: J 384 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7205 (mm-30) REVERT: J 389 VAL cc_start: 0.8770 (t) cc_final: 0.8419 (p) REVERT: J 403 ILE cc_start: 0.8284 (mt) cc_final: 0.8012 (mm) REVERT: J 404 GLN cc_start: 0.7521 (mt0) cc_final: 0.7270 (mt0) REVERT: J 407 THR cc_start: 0.7983 (p) cc_final: 0.7711 (p) REVERT: J 410 SER cc_start: 0.8619 (t) cc_final: 0.8182 (p) REVERT: J 414 ARG cc_start: 0.8082 (ttt180) cc_final: 0.7835 (ttt180) REVERT: J 416 ARG cc_start: 0.7771 (ptt90) cc_final: 0.7396 (tmm-80) REVERT: J 420 GLU cc_start: 0.7378 (tt0) cc_final: 0.7001 (tt0) REVERT: J 422 GLN cc_start: 0.8074 (mm-40) cc_final: 0.7668 (mm110) REVERT: J 423 VAL cc_start: 0.8984 (t) cc_final: 0.8612 (m) REVERT: J 427 LYS cc_start: 0.8088 (mttm) cc_final: 0.7649 (mttm) REVERT: J 441 GLN cc_start: 0.7548 (mt0) cc_final: 0.7011 (mt0) REVERT: J 442 TYR cc_start: 0.7312 (m-80) cc_final: 0.6330 (m-10) REVERT: J 445 GLU cc_start: 0.7386 (mt-10) cc_final: 0.7063 (mt-10) REVERT: J 446 TYR cc_start: 0.6949 (m-80) cc_final: 0.6723 (m-80) REVERT: Q 65 LEU cc_start: 0.8290 (mt) cc_final: 0.8053 (mp) REVERT: Q 68 ASN cc_start: 0.7785 (m-40) cc_final: 0.7565 (m-40) REVERT: R 59 MET cc_start: 0.6805 (tpp) cc_final: 0.5848 (tpp) REVERT: R 63 ASN cc_start: 0.7856 (m-40) cc_final: 0.7282 (m-40) REVERT: R 68 ASP cc_start: 0.8230 (t0) cc_final: 0.7947 (t0) REVERT: R 72 ARG cc_start: 0.7385 (mtt180) cc_final: 0.7015 (mtt180) REVERT: S 85 LEU cc_start: 0.7725 (mt) cc_final: 0.7485 (mt) REVERT: T 62 MET cc_start: 0.7887 (tpt) cc_final: 0.7524 (tpt) REVERT: T 68 ASP cc_start: 0.8461 (t0) cc_final: 0.8030 (t0) REVERT: T 83 TYR cc_start: 0.7184 (m-80) cc_final: 0.6789 (m-80) REVERT: U 74 ILE cc_start: 0.8744 (mt) cc_final: 0.8289 (tp) REVERT: V 62 LEU cc_start: 0.7124 (mt) cc_final: 0.6874 (mt) REVERT: V 73 THR cc_start: 0.8020 (m) cc_final: 0.7795 (p) REVERT: V 77 LYS cc_start: 0.7845 (mttp) cc_final: 0.7603 (mttp) REVERT: V 84 MET cc_start: 0.7327 (mmm) cc_final: 0.7057 (mmm) REVERT: V 92 ARG cc_start: 0.8022 (tpt-90) cc_final: 0.7605 (tpt-90) REVERT: W 90 MET cc_start: 0.7668 (mmt) cc_final: 0.7286 (mmp) REVERT: W 97 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7486 (mt-10) REVERT: W 99 TYR cc_start: 0.7433 (t80) cc_final: 0.7206 (t80) REVERT: X 63 GLU cc_start: 0.7525 (mt-10) cc_final: 0.7089 (mt-10) outliers start: 0 outliers final: 0 residues processed: 1523 average time/residue: 0.2573 time to fit residues: 606.1425 Evaluate side-chains 1460 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1460 time to evaluate : 0.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 169 optimal weight: 0.6980 chunk 4 optimal weight: 0.9990 chunk 331 optimal weight: 3.9990 chunk 253 optimal weight: 2.9990 chunk 392 optimal weight: 7.9990 chunk 23 optimal weight: 0.5980 chunk 80 optimal weight: 0.9980 chunk 428 optimal weight: 7.9990 chunk 149 optimal weight: 0.9980 chunk 367 optimal weight: 30.0000 chunk 425 optimal weight: 0.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1945 HIS C 92 ASN C 133 HIS ** C 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 194 HIS C 304 ASN D 113 GLN E 44 ASN E 247 ASN E 262 GLN E 316 HIS E 408 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 240 HIS F 277 ASN ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 236 GLN G 380 GLN ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 251 ASN H 277 ASN ** I 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 115 ASN I 203 GLN I 229 HIS I 393 HIS ** I 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 93 GLN ** W 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3914 r_free = 0.3914 target = 0.152889 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3363 r_free = 0.3363 target = 0.115474 restraints weight = 74646.658| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3418 r_free = 0.3418 target = 0.119067 restraints weight = 33944.414| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3451 r_free = 0.3451 target = 0.121281 restraints weight = 18477.468| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 53)----------------| | r_work = 0.3474 r_free = 0.3474 target = 0.122743 restraints weight = 11563.307| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 51)----------------| | r_work = 0.3489 r_free = 0.3489 target = 0.123698 restraints weight = 8154.747| |-----------------------------------------------------------------------------| r_work (final): 0.3444 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6901 moved from start: 0.3767 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 42288 Z= 0.158 Angle : 0.572 8.785 58418 Z= 0.304 Chirality : 0.041 0.251 6683 Planarity : 0.004 0.078 6399 Dihedral : 22.551 169.788 8216 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 8.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 0.03 % Allowed : 0.16 % Favored : 99.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.23 (0.13), residues: 4328 helix: 1.64 (0.11), residues: 2132 sheet: -0.10 (0.20), residues: 641 loop : 0.22 (0.16), residues: 1555 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG S 32 TYR 0.031 0.002 TYR A1885 PHE 0.029 0.002 PHE W 104 TRP 0.021 0.002 TRP A2015 HIS 0.009 0.001 HIS H 240 Details of bonding type rmsd covalent geometry : bond 0.00328 (42280) covalent geometry : angle 0.57024 (58409) hydrogen bonds : bond 0.03888 ( 2039) hydrogen bonds : angle 3.80630 ( 5511) metal coordination : bond 0.00715 ( 8) metal coordination : angle 3.69886 ( 9) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8656 Ramachandran restraints generated. 4328 Oldfield, 0 Emsley, 4328 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1515 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1514 time to evaluate : 0.985 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 888 MET cc_start: 0.0829 (ttt) cc_final: 0.0621 (ttt) REVERT: A 921 ILE cc_start: 0.8033 (mt) cc_final: 0.7604 (mt) REVERT: A 935 VAL cc_start: 0.8632 (t) cc_final: 0.8303 (p) REVERT: A 939 GLN cc_start: 0.7635 (mp10) cc_final: 0.7316 (mp10) REVERT: A 957 ARG cc_start: 0.8004 (mmm160) cc_final: 0.7672 (tpp80) REVERT: A 967 HIS cc_start: 0.8175 (m90) cc_final: 0.7853 (m90) REVERT: A 971 ARG cc_start: 0.7908 (mtt90) cc_final: 0.7260 (mtt-85) REVERT: A 972 ARG cc_start: 0.7733 (ttp80) cc_final: 0.6992 (ttp80) REVERT: A 976 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7554 (mt-10) REVERT: A 1891 GLU cc_start: 0.6928 (tm-30) cc_final: 0.6143 (tm-30) REVERT: A 1892 LYS cc_start: 0.8369 (ttmm) cc_final: 0.7563 (ttmt) REVERT: A 1893 ARG cc_start: 0.8048 (mtt180) cc_final: 0.7525 (mmt90) REVERT: A 1894 LYS cc_start: 0.8362 (ptpp) cc_final: 0.7703 (ptpp) REVERT: A 1897 ARG cc_start: 0.7764 (ttp-110) cc_final: 0.7453 (ttp-110) REVERT: A 1902 GLU cc_start: 0.7308 (tp30) cc_final: 0.6854 (tp30) REVERT: A 1906 GLN cc_start: 0.7766 (tp40) cc_final: 0.7163 (tp40) REVERT: A 1924 ASP cc_start: 0.7261 (m-30) cc_final: 0.6949 (m-30) REVERT: A 1934 SER cc_start: 0.7661 (m) cc_final: 0.7419 (p) REVERT: A 1936 ILE cc_start: 0.8219 (mm) cc_final: 0.7893 (mm) REVERT: A 1948 PHE cc_start: 0.7916 (t80) cc_final: 0.6762 (t80) REVERT: A 1949 TRP cc_start: 0.8155 (m100) cc_final: 0.7053 (m100) REVERT: A 1956 HIS cc_start: 0.7217 (t70) cc_final: 0.6855 (t70) REVERT: A 1963 GLN cc_start: 0.7762 (tp40) cc_final: 0.7543 (tp40) REVERT: A 1964 GLN cc_start: 0.8200 (mt0) cc_final: 0.7751 (mt0) REVERT: A 1965 ARG cc_start: 0.8725 (mmt-90) cc_final: 0.8158 (tpp-160) REVERT: A 1966 LEU cc_start: 0.8405 (mt) cc_final: 0.8035 (mt) REVERT: A 1969 LEU cc_start: 0.8291 (mt) cc_final: 0.8046 (mt) REVERT: A 1971 GLU cc_start: 0.7620 (mt-10) cc_final: 0.7384 (mt-10) REVERT: A 1972 ILE cc_start: 0.8583 (mm) cc_final: 0.8358 (mm) REVERT: A 1974 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7044 (mm-30) REVERT: A 2002 ARG cc_start: 0.7638 (mtt180) cc_final: 0.6996 (tpp80) REVERT: A 2003 GLN cc_start: 0.8043 (tp40) cc_final: 0.7793 (tp40) REVERT: A 2009 GLN cc_start: 0.7747 (tt0) cc_final: 0.7299 (tt0) REVERT: A 2013 GLU cc_start: 0.7491 (tp30) cc_final: 0.6819 (tp30) REVERT: A 2017 ARG cc_start: 0.7827 (mtt-85) cc_final: 0.7366 (mmm-85) REVERT: A 2019 ARG cc_start: 0.7500 (ptp-170) cc_final: 0.7275 (ptp-170) REVERT: A 2022 HIS cc_start: 0.6462 (t70) cc_final: 0.5531 (t70) REVERT: A 2024 ILE cc_start: 0.8797 (mt) cc_final: 0.8423 (mt) REVERT: A 2026 CYS cc_start: 0.7871 (m) cc_final: 0.6923 (m) REVERT: A 2068 MET cc_start: 0.4524 (mtt) cc_final: 0.4031 (mtt) REVERT: A 2071 MET cc_start: 0.7947 (mmm) cc_final: 0.7586 (tpp) REVERT: A 2076 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7405 (mt-10) REVERT: B 278 PHE cc_start: 0.7862 (m-80) cc_final: 0.7661 (m-80) REVERT: C 11 TYR cc_start: 0.7749 (t80) cc_final: 0.7163 (t80) REVERT: C 14 LYS cc_start: 0.8350 (mppt) cc_final: 0.7559 (mptt) REVERT: C 19 HIS cc_start: 0.7872 (p90) cc_final: 0.7301 (p-80) REVERT: C 25 ILE cc_start: 0.8801 (mt) cc_final: 0.8285 (tt) REVERT: C 27 ASN cc_start: 0.8451 (t0) cc_final: 0.7958 (t0) REVERT: C 31 ARG cc_start: 0.8155 (mtm-85) cc_final: 0.7800 (mtm-85) REVERT: C 44 GLN cc_start: 0.8071 (mt0) cc_final: 0.7752 (mt0) REVERT: C 56 TYR cc_start: 0.7780 (m-80) cc_final: 0.7360 (m-80) REVERT: C 57 ILE cc_start: 0.8647 (mp) cc_final: 0.8234 (mm) REVERT: C 61 GLN cc_start: 0.8160 (tt0) cc_final: 0.7913 (tt0) REVERT: C 62 LYS cc_start: 0.8673 (mttp) cc_final: 0.8303 (mmmm) REVERT: C 68 TRP cc_start: 0.8764 (m100) cc_final: 0.8176 (m100) REVERT: C 70 VAL cc_start: 0.8605 (p) cc_final: 0.7985 (m) REVERT: C 71 GLN cc_start: 0.8560 (tp40) cc_final: 0.7823 (tp-100) REVERT: C 72 ARG cc_start: 0.7576 (tpt90) cc_final: 0.7046 (mmm160) REVERT: C 73 GLN cc_start: 0.8523 (mt0) cc_final: 0.8272 (mt0) REVERT: C 74 VAL cc_start: 0.8504 (t) cc_final: 0.8206 (m) REVERT: C 76 ASP cc_start: 0.7776 (m-30) cc_final: 0.7450 (m-30) REVERT: C 77 TYR cc_start: 0.8317 (t80) cc_final: 0.7698 (t80) REVERT: C 87 ASP cc_start: 0.8082 (t0) cc_final: 0.7604 (t0) REVERT: C 92 ASN cc_start: 0.7945 (m-40) cc_final: 0.7266 (m-40) REVERT: C 94 ILE cc_start: 0.8450 (mt) cc_final: 0.8044 (mm) REVERT: C 95 ILE cc_start: 0.8122 (tt) cc_final: 0.7618 (tt) REVERT: C 97 GLU cc_start: 0.7201 (mm-30) cc_final: 0.6929 (mm-30) REVERT: C 102 PHE cc_start: 0.8332 (m-10) cc_final: 0.8092 (m-10) REVERT: C 106 GLN cc_start: 0.8270 (mt0) cc_final: 0.7300 (mt0) REVERT: C 108 SER cc_start: 0.8788 (m) cc_final: 0.8253 (p) REVERT: C 111 GLU cc_start: 0.8166 (mt-10) cc_final: 0.7395 (mt-10) REVERT: C 142 GLU cc_start: 0.7128 (mp0) cc_final: 0.6282 (mp0) REVERT: C 145 CYS cc_start: 0.8231 (p) cc_final: 0.7946 (p) REVERT: C 158 VAL cc_start: 0.8753 (t) cc_final: 0.8422 (p) REVERT: C 165 LYS cc_start: 0.8754 (tmmt) cc_final: 0.8446 (ttpp) REVERT: C 186 GLU cc_start: 0.6449 (tm-30) cc_final: 0.5977 (tm-30) REVERT: C 204 GLN cc_start: 0.7824 (tp40) cc_final: 0.7071 (tp40) REVERT: C 205 VAL cc_start: 0.8345 (t) cc_final: 0.8011 (t) REVERT: C 208 ASP cc_start: 0.6782 (m-30) cc_final: 0.6429 (m-30) REVERT: C 215 ASP cc_start: 0.7380 (t0) cc_final: 0.6995 (t0) REVERT: C 218 ARG cc_start: 0.8044 (ttp-110) cc_final: 0.7279 (tmm-80) REVERT: C 221 ASP cc_start: 0.7749 (m-30) cc_final: 0.7419 (m-30) REVERT: C 224 LYS cc_start: 0.7610 (ttmm) cc_final: 0.7297 (ttmm) REVERT: C 279 GLU cc_start: 0.7769 (tp30) cc_final: 0.7446 (tp30) REVERT: C 289 ILE cc_start: 0.9044 (mt) cc_final: 0.8687 (mt) REVERT: C 291 GLU cc_start: 0.7593 (mt-10) cc_final: 0.7175 (mt-10) REVERT: C 307 GLU cc_start: 0.6951 (mm-30) cc_final: 0.6672 (mm-30) REVERT: C 310 GLN cc_start: 0.8514 (mt0) cc_final: 0.8220 (mt0) REVERT: C 316 ASN cc_start: 0.7888 (m-40) cc_final: 0.7636 (m-40) REVERT: C 319 LEU cc_start: 0.8319 (mp) cc_final: 0.8074 (mm) REVERT: C 323 ASN cc_start: 0.8313 (m110) cc_final: 0.7928 (m110) REVERT: C 331 ASP cc_start: 0.7688 (m-30) cc_final: 0.7426 (m-30) REVERT: C 361 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7451 (mm-30) REVERT: C 374 ASP cc_start: 0.8532 (m-30) cc_final: 0.7643 (m-30) REVERT: C 375 MET cc_start: 0.7478 (mtp) cc_final: 0.6875 (mtp) REVERT: C 393 LYS cc_start: 0.8660 (tppp) cc_final: 0.8403 (tttp) REVERT: D 26 ARG cc_start: 0.7767 (mtm110) cc_final: 0.7418 (mtm110) REVERT: D 30 ARG cc_start: 0.8175 (ttm170) cc_final: 0.7733 (ttm170) REVERT: D 37 ASN cc_start: 0.7917 (m110) cc_final: 0.7609 (m-40) REVERT: E 21 VAL cc_start: 0.8338 (t) cc_final: 0.7905 (p) REVERT: E 33 LYS cc_start: 0.8379 (mttp) cc_final: 0.7867 (mttp) REVERT: E 54 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7419 (mt-10) REVERT: E 57 LYS cc_start: 0.8812 (mttt) cc_final: 0.8318 (mmmm) REVERT: E 74 THR cc_start: 0.7799 (p) cc_final: 0.6712 (t) REVERT: E 90 LYS cc_start: 0.8263 (ttmt) cc_final: 0.7840 (ttmt) REVERT: E 110 GLU cc_start: 0.6858 (tp30) cc_final: 0.6580 (tp30) REVERT: E 113 MET cc_start: 0.6979 (tpt) cc_final: 0.6649 (tpp) REVERT: E 123 ARG cc_start: 0.7499 (mtp85) cc_final: 0.6934 (mtm-85) REVERT: E 124 ILE cc_start: 0.7955 (tt) cc_final: 0.7619 (pt) REVERT: E 125 LYS cc_start: 0.8381 (mttt) cc_final: 0.8146 (mttt) REVERT: E 128 LYS cc_start: 0.7837 (mmtt) cc_final: 0.7423 (mmtt) REVERT: E 162 LYS cc_start: 0.8119 (ptmt) cc_final: 0.7579 (ptmt) REVERT: E 168 LYS cc_start: 0.7312 (ttmt) cc_final: 0.7002 (ttmt) REVERT: E 169 GLN cc_start: 0.7785 (mt0) cc_final: 0.7518 (mt0) REVERT: E 180 LEU cc_start: 0.8605 (mt) cc_final: 0.8328 (mt) REVERT: E 181 GLN cc_start: 0.7904 (mt0) cc_final: 0.7341 (mt0) REVERT: E 192 TYR cc_start: 0.7396 (t80) cc_final: 0.7079 (t80) REVERT: E 206 CYS cc_start: 0.8664 (t) cc_final: 0.8086 (t) REVERT: E 220 TYR cc_start: 0.7423 (m-80) cc_final: 0.6985 (m-80) REVERT: E 229 HIS cc_start: 0.7140 (t70) cc_final: 0.6835 (t70) REVERT: E 230 LYS cc_start: 0.8271 (mttt) cc_final: 0.7673 (mttt) REVERT: E 231 LYS cc_start: 0.8396 (mttp) cc_final: 0.7954 (mttp) REVERT: E 242 ASP cc_start: 0.7082 (m-30) cc_final: 0.6550 (m-30) REVERT: E 244 ASP cc_start: 0.7124 (m-30) cc_final: 0.6843 (m-30) REVERT: E 245 VAL cc_start: 0.8186 (t) cc_final: 0.7899 (p) REVERT: E 247 ASN cc_start: 0.8011 (OUTLIER) cc_final: 0.7670 (m-40) REVERT: E 263 LEU cc_start: 0.7744 (mt) cc_final: 0.7483 (mt) REVERT: E 265 LYS cc_start: 0.7840 (mtmm) cc_final: 0.7390 (mtmm) REVERT: E 267 LYS cc_start: 0.7882 (mttp) cc_final: 0.7594 (mttp) REVERT: E 268 LYS cc_start: 0.7739 (mtmm) cc_final: 0.7277 (mtmm) REVERT: E 276 ARG cc_start: 0.8115 (mtt90) cc_final: 0.7591 (mtt90) REVERT: E 278 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7189 (mm-30) REVERT: E 285 LYS cc_start: 0.8027 (ttmm) cc_final: 0.7648 (ttmm) REVERT: E 293 GLU cc_start: 0.7536 (tt0) cc_final: 0.7315 (tt0) REVERT: E 302 ASP cc_start: 0.6931 (t0) cc_final: 0.6473 (t0) REVERT: E 323 ILE cc_start: 0.8142 (mt) cc_final: 0.7728 (tt) REVERT: E 336 CYS cc_start: 0.7090 (t) cc_final: 0.6629 (t) REVERT: E 346 SER cc_start: 0.8468 (m) cc_final: 0.7709 (p) REVERT: E 356 ASP cc_start: 0.6878 (t0) cc_final: 0.6452 (t0) REVERT: E 362 ARG cc_start: 0.7147 (ttt-90) cc_final: 0.5361 (ttt180) REVERT: E 364 MET cc_start: 0.6965 (mpp) cc_final: 0.6717 (mmt) REVERT: E 366 TYR cc_start: 0.7141 (m-80) cc_final: 0.6816 (m-80) REVERT: E 371 MET cc_start: 0.7565 (mtt) cc_final: 0.7162 (mtt) REVERT: E 380 GLN cc_start: 0.7965 (pt0) cc_final: 0.7623 (pt0) REVERT: E 388 GLU cc_start: 0.7498 (tp30) cc_final: 0.7087 (tp30) REVERT: E 389 GLU cc_start: 0.7651 (tt0) cc_final: 0.7220 (tt0) REVERT: E 392 ASN cc_start: 0.7988 (m-40) cc_final: 0.7579 (m-40) REVERT: E 393 HIS cc_start: 0.7850 (t70) cc_final: 0.7555 (t-170) REVERT: E 427 LYS cc_start: 0.8433 (ttpp) cc_final: 0.7279 (ttpp) REVERT: E 430 VAL cc_start: 0.8239 (t) cc_final: 0.7985 (p) REVERT: E 431 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7251 (mt-10) REVERT: E 432 GLU cc_start: 0.7535 (tt0) cc_final: 0.7294 (tt0) REVERT: E 445 LYS cc_start: 0.8230 (ttmm) cc_final: 0.7986 (ttmm) REVERT: F 18 ARG cc_start: 0.7473 (mmm-85) cc_final: 0.7011 (mmm-85) REVERT: F 19 ILE cc_start: 0.8452 (tt) cc_final: 0.8213 (tp) REVERT: F 35 ASP cc_start: 0.7792 (m-30) cc_final: 0.7474 (m-30) REVERT: F 46 MET cc_start: 0.7338 (mmm) cc_final: 0.6924 (mtp) REVERT: F 67 LYS cc_start: 0.8142 (tttp) cc_final: 0.7722 (tttp) REVERT: F 68 ILE cc_start: 0.8117 (mm) cc_final: 0.7870 (mm) REVERT: F 78 GLN cc_start: 0.7778 (mt0) cc_final: 0.7419 (mt0) REVERT: F 83 LYS cc_start: 0.7431 (mtmm) cc_final: 0.7043 (mtmm) REVERT: F 106 SER cc_start: 0.8392 (m) cc_final: 0.7307 (t) REVERT: F 115 LYS cc_start: 0.8072 (mtmt) cc_final: 0.7687 (mtmm) REVERT: F 124 ARG cc_start: 0.7501 (mtp85) cc_final: 0.7187 (mmm-85) REVERT: F 129 VAL cc_start: 0.7974 (t) cc_final: 0.7724 (m) REVERT: F 132 LYS cc_start: 0.8001 (ttmm) cc_final: 0.7357 (ttmm) REVERT: F 160 LYS cc_start: 0.7683 (ttpt) cc_final: 0.7341 (ttpt) REVERT: F 178 MET cc_start: 0.7662 (tpp) cc_final: 0.7398 (tpp) REVERT: F 179 ILE cc_start: 0.8147 (mm) cc_final: 0.7864 (mm) REVERT: F 186 LYS cc_start: 0.8091 (mttm) cc_final: 0.7444 (mttm) REVERT: F 209 PHE cc_start: 0.7335 (p90) cc_final: 0.6223 (p90) REVERT: F 216 ASP cc_start: 0.7503 (m-30) cc_final: 0.7116 (m-30) REVERT: F 234 LYS cc_start: 0.7563 (mttm) cc_final: 0.7145 (mttm) REVERT: F 241 THR cc_start: 0.8112 (m) cc_final: 0.7743 (t) REVERT: F 258 LEU cc_start: 0.8229 (mp) cc_final: 0.7895 (mm) REVERT: F 268 ILE cc_start: 0.8102 (mm) cc_final: 0.7777 (mm) REVERT: F 273 ARG cc_start: 0.8077 (mtt-85) cc_final: 0.7776 (mtt90) REVERT: F 276 ILE cc_start: 0.7995 (mt) cc_final: 0.7720 (mm) REVERT: F 282 GLU cc_start: 0.7443 (mt-10) cc_final: 0.6928 (mt-10) REVERT: F 286 GLU cc_start: 0.6818 (mt-10) cc_final: 0.6356 (mt-10) REVERT: F 291 ILE cc_start: 0.8483 (mt) cc_final: 0.8199 (mm) REVERT: F 311 PHE cc_start: 0.8098 (t80) cc_final: 0.7835 (t80) REVERT: F 314 ARG cc_start: 0.6773 (mmt180) cc_final: 0.6228 (mpt180) REVERT: F 317 GLU cc_start: 0.6678 (mt-10) cc_final: 0.6386 (mt-10) REVERT: F 328 THR cc_start: 0.8535 (t) cc_final: 0.8202 (m) REVERT: F 329 ASN cc_start: 0.8251 (p0) cc_final: 0.7575 (p0) REVERT: F 352 ASP cc_start: 0.7388 (m-30) cc_final: 0.7006 (m-30) REVERT: F 353 ARG cc_start: 0.6849 (ttm110) cc_final: 0.6464 (ttm110) REVERT: F 365 LYS cc_start: 0.8644 (pttt) cc_final: 0.8163 (pttt) REVERT: F 387 TYR cc_start: 0.8445 (m-80) cc_final: 0.7975 (m-80) REVERT: F 392 ARG cc_start: 0.7550 (ttp-110) cc_final: 0.7080 (ttp-110) REVERT: F 415 LYS cc_start: 0.8597 (tptt) cc_final: 0.8127 (ttmm) REVERT: F 437 SER cc_start: 0.7953 (m) cc_final: 0.7169 (p) REVERT: F 441 GLN cc_start: 0.7590 (mm-40) cc_final: 0.7256 (mm-40) REVERT: F 442 TYR cc_start: 0.7948 (m-80) cc_final: 0.7564 (m-80) REVERT: F 445 GLU cc_start: 0.7096 (mm-30) cc_final: 0.6783 (mm-30) REVERT: F 448 ASP cc_start: 0.6929 (m-30) cc_final: 0.6693 (t0) REVERT: G 17 SER cc_start: 0.7936 (p) cc_final: 0.7629 (p) REVERT: G 21 VAL cc_start: 0.8041 (t) cc_final: 0.7769 (p) REVERT: G 22 LYS cc_start: 0.8003 (mmtp) cc_final: 0.7768 (mmtp) REVERT: G 57 LYS cc_start: 0.8443 (mttt) cc_final: 0.7989 (mmmm) REVERT: G 59 LYS cc_start: 0.8455 (mtmt) cc_final: 0.8052 (ttmt) REVERT: G 61 MET cc_start: 0.7399 (mmt) cc_final: 0.7167 (mpp) REVERT: G 79 LEU cc_start: 0.7974 (mt) cc_final: 0.7685 (mm) REVERT: G 106 ILE cc_start: 0.8327 (pt) cc_final: 0.8078 (pt) REVERT: G 113 MET cc_start: 0.7040 (tpt) cc_final: 0.6707 (tpt) REVERT: G 123 ARG cc_start: 0.6932 (ttm170) cc_final: 0.6289 (ttt180) REVERT: G 125 LYS cc_start: 0.8118 (mtmt) cc_final: 0.7716 (mtmt) REVERT: G 128 LYS cc_start: 0.8021 (tttt) cc_final: 0.7072 (tttt) REVERT: G 139 THR cc_start: 0.7969 (m) cc_final: 0.7639 (p) REVERT: G 165 LYS cc_start: 0.7795 (pttp) cc_final: 0.7219 (pttp) REVERT: G 168 LYS cc_start: 0.8209 (tttm) cc_final: 0.7952 (tttm) REVERT: G 173 ASP cc_start: 0.8397 (t0) cc_final: 0.8177 (t0) REVERT: G 183 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7178 (mm-30) REVERT: G 201 LYS cc_start: 0.7759 (mmmt) cc_final: 0.7341 (mmmt) REVERT: G 230 LYS cc_start: 0.8357 (mttm) cc_final: 0.8150 (mttm) REVERT: G 232 LYS cc_start: 0.7956 (mttt) cc_final: 0.7645 (mttt) REVERT: G 233 GLU cc_start: 0.6816 (tm-30) cc_final: 0.6504 (tm-30) REVERT: G 242 ASP cc_start: 0.7420 (m-30) cc_final: 0.7051 (m-30) REVERT: G 249 ARG cc_start: 0.7184 (tpt-90) cc_final: 0.6460 (tpp-160) REVERT: G 254 GLN cc_start: 0.7310 (mm-40) cc_final: 0.6689 (mm-40) REVERT: G 259 MET cc_start: 0.7582 (tpp) cc_final: 0.6873 (tpp) REVERT: G 260 MET cc_start: 0.7782 (mmt) cc_final: 0.7380 (mmt) REVERT: G 265 LYS cc_start: 0.7764 (ttpt) cc_final: 0.7214 (ttmm) REVERT: G 267 LYS cc_start: 0.8002 (tttp) cc_final: 0.7735 (tttp) REVERT: G 274 LYS cc_start: 0.8019 (tttp) cc_final: 0.7459 (ttmt) REVERT: G 278 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7292 (mt-10) REVERT: G 280 ASN cc_start: 0.8598 (m-40) cc_final: 0.8223 (m110) REVERT: G 284 ASN cc_start: 0.7626 (m-40) cc_final: 0.7155 (m-40) REVERT: G 288 ASP cc_start: 0.7587 (m-30) cc_final: 0.6742 (m-30) REVERT: G 302 ASP cc_start: 0.7154 (t70) cc_final: 0.5615 (t70) REVERT: G 303 GLU cc_start: 0.7327 (mm-30) cc_final: 0.6538 (mm-30) REVERT: G 306 MET cc_start: 0.8031 (tpt) cc_final: 0.7275 (mmm) REVERT: G 310 GLU cc_start: 0.7200 (mm-30) cc_final: 0.6886 (mm-30) REVERT: G 339 ARG cc_start: 0.7587 (mtp85) cc_final: 0.6940 (mmm160) REVERT: G 362 ARG cc_start: 0.7570 (ttp80) cc_final: 0.7201 (ttp80) REVERT: G 369 GLN cc_start: 0.7706 (mp-120) cc_final: 0.7170 (mp-120) REVERT: G 373 GLN cc_start: 0.8284 (mt0) cc_final: 0.7397 (mt0) REVERT: G 382 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6948 (mt-10) REVERT: G 393 HIS cc_start: 0.7552 (t70) cc_final: 0.7154 (t70) REVERT: G 396 GLU cc_start: 0.7304 (mt-10) cc_final: 0.6961 (mt-10) REVERT: G 414 ASN cc_start: 0.7813 (t0) cc_final: 0.7534 (t0) REVERT: G 416 LEU cc_start: 0.8313 (mt) cc_final: 0.8066 (mm) REVERT: G 427 LYS cc_start: 0.8080 (tttp) cc_final: 0.7764 (mtpp) REVERT: G 430 VAL cc_start: 0.8342 (t) cc_final: 0.7989 (t) REVERT: G 431 GLU cc_start: 0.7804 (mt-10) cc_final: 0.7527 (mt-10) REVERT: G 435 GLU cc_start: 0.7840 (tt0) cc_final: 0.7620 (tt0) REVERT: G 445 LYS cc_start: 0.7944 (mttm) cc_final: 0.7491 (mttm) REVERT: G 446 ILE cc_start: 0.8182 (mt) cc_final: 0.7541 (pt) REVERT: G 450 GLN cc_start: 0.7362 (mp-120) cc_final: 0.7038 (mp-120) REVERT: H 21 ARG cc_start: 0.7493 (mtm-85) cc_final: 0.7060 (mtm-85) REVERT: H 83 LYS cc_start: 0.7291 (mtmm) cc_final: 0.7048 (mtmm) REVERT: H 90 MET cc_start: 0.7900 (mtt) cc_final: 0.7544 (mmm) REVERT: H 115 LYS cc_start: 0.8326 (mtmm) cc_final: 0.8109 (mtmm) REVERT: H 117 GLU cc_start: 0.6934 (tp30) cc_final: 0.6052 (tp30) REVERT: H 126 SER cc_start: 0.8501 (m) cc_final: 0.8091 (t) REVERT: H 132 LYS cc_start: 0.8002 (ttmm) cc_final: 0.7759 (ttmm) REVERT: H 137 ILE cc_start: 0.8324 (pt) cc_final: 0.7723 (pt) REVERT: H 164 LYS cc_start: 0.8010 (ptmt) cc_final: 0.7537 (ptmt) REVERT: H 167 GLU cc_start: 0.7229 (mt-10) cc_final: 0.6923 (mt-10) REVERT: H 168 MET cc_start: 0.6457 (ttm) cc_final: 0.5860 (ttm) REVERT: H 169 GLU cc_start: 0.7529 (tt0) cc_final: 0.6920 (tt0) REVERT: H 172 TYR cc_start: 0.8104 (m-80) cc_final: 0.7766 (m-80) REVERT: H 186 LYS cc_start: 0.8115 (ttpt) cc_final: 0.7379 (ttpt) REVERT: H 188 GLN cc_start: 0.7431 (mp10) cc_final: 0.6988 (mp10) REVERT: H 197 LYS cc_start: 0.8483 (mtpt) cc_final: 0.7727 (mtpt) REVERT: H 201 LYS cc_start: 0.8019 (ptmt) cc_final: 0.7725 (ptmt) REVERT: H 207 ARG cc_start: 0.7493 (ptp-170) cc_final: 0.6431 (mtm180) REVERT: H 209 PHE cc_start: 0.7684 (t80) cc_final: 0.7432 (t80) REVERT: H 211 ARG cc_start: 0.7687 (ttp-170) cc_final: 0.7389 (ttp-170) REVERT: H 213 ARG cc_start: 0.7438 (mtt90) cc_final: 0.6972 (mtt90) REVERT: H 214 ASP cc_start: 0.6784 (p0) cc_final: 0.6223 (p0) REVERT: H 216 ASP cc_start: 0.7934 (m-30) cc_final: 0.7654 (m-30) REVERT: H 233 GLN cc_start: 0.7857 (tp40) cc_final: 0.7512 (tp40) REVERT: H 236 LYS cc_start: 0.8589 (ttpt) cc_final: 0.7856 (ttpp) REVERT: H 251 ASN cc_start: 0.8211 (m-40) cc_final: 0.7863 (m-40) REVERT: H 264 ASP cc_start: 0.6572 (t0) cc_final: 0.5977 (t0) REVERT: H 269 LYS cc_start: 0.7869 (mtpt) cc_final: 0.7208 (mtpt) REVERT: H 274 GLU cc_start: 0.7283 (mt-10) cc_final: 0.7053 (mt-10) REVERT: H 288 LYS cc_start: 0.8097 (mtmt) cc_final: 0.7754 (mtmt) REVERT: H 303 MET cc_start: 0.7430 (mmp) cc_final: 0.7073 (mmm) REVERT: H 330 ARG cc_start: 0.7843 (mmt-90) cc_final: 0.7441 (mmt-90) REVERT: H 332 ILE cc_start: 0.8168 (mt) cc_final: 0.7690 (tp) REVERT: H 371 LEU cc_start: 0.8327 (mt) cc_final: 0.7957 (mt) REVERT: H 380 VAL cc_start: 0.7950 (t) cc_final: 0.7733 (m) REVERT: H 392 ARG cc_start: 0.7625 (ttp-170) cc_final: 0.7327 (tmm-80) REVERT: H 414 ARG cc_start: 0.7756 (mtp-110) cc_final: 0.7502 (ttp-170) REVERT: H 420 GLU cc_start: 0.7409 (tt0) cc_final: 0.6610 (tt0) REVERT: H 421 VAL cc_start: 0.8358 (t) cc_final: 0.8011 (t) REVERT: H 430 TYR cc_start: 0.7559 (t80) cc_final: 0.7352 (t80) REVERT: H 440 THR cc_start: 0.8207 (m) cc_final: 0.7848 (p) REVERT: H 443 MET cc_start: 0.7596 (ttm) cc_final: 0.7329 (ttm) REVERT: I 17 SER cc_start: 0.7882 (m) cc_final: 0.7319 (t) REVERT: I 21 VAL cc_start: 0.8021 (t) cc_final: 0.7451 (m) REVERT: I 22 LYS cc_start: 0.8323 (mmpt) cc_final: 0.7948 (mmpt) REVERT: I 43 GLU cc_start: 0.6019 (pp20) cc_final: 0.5138 (pp20) REVERT: I 44 ASN cc_start: 0.7137 (t0) cc_final: 0.6751 (t0) REVERT: I 57 LYS cc_start: 0.8427 (mttm) cc_final: 0.8158 (ttmm) REVERT: I 59 LYS cc_start: 0.7911 (mtmm) cc_final: 0.7576 (mtmm) REVERT: I 85 GLN cc_start: 0.7802 (mm-40) cc_final: 0.7513 (mm-40) REVERT: I 94 CYS cc_start: 0.8186 (t) cc_final: 0.7836 (t) REVERT: I 96 MET cc_start: 0.7744 (ptm) cc_final: 0.7487 (ptm) REVERT: I 114 GLU cc_start: 0.7134 (mt-10) cc_final: 0.6832 (mt-10) REVERT: I 123 ARG cc_start: 0.7377 (ttm110) cc_final: 0.6736 (ttm-80) REVERT: I 126 GLU cc_start: 0.7056 (tt0) cc_final: 0.6838 (tt0) REVERT: I 128 LYS cc_start: 0.7962 (mmmt) cc_final: 0.7649 (mmmt) REVERT: I 137 GLU cc_start: 0.7303 (tt0) cc_final: 0.7012 (tt0) REVERT: I 162 LYS cc_start: 0.7691 (ttpt) cc_final: 0.7380 (ttpp) REVERT: I 171 LYS cc_start: 0.7658 (ttmt) cc_final: 0.6728 (ttpt) REVERT: I 175 SER cc_start: 0.8747 (m) cc_final: 0.8167 (t) REVERT: I 176 ILE cc_start: 0.8278 (mt) cc_final: 0.8039 (mm) REVERT: I 182 LYS cc_start: 0.8015 (mttm) cc_final: 0.7659 (mttm) REVERT: I 183 GLU cc_start: 0.7873 (mm-30) cc_final: 0.7536 (mm-30) REVERT: I 215 LEU cc_start: 0.8582 (tp) cc_final: 0.8220 (tp) REVERT: I 216 GLU cc_start: 0.7108 (tt0) cc_final: 0.6355 (tt0) REVERT: I 220 TYR cc_start: 0.7680 (m-80) cc_final: 0.7277 (m-80) REVERT: I 230 LYS cc_start: 0.7987 (mttm) cc_final: 0.7727 (mttm) REVERT: I 235 ILE cc_start: 0.8486 (mp) cc_final: 0.8101 (mt) REVERT: I 238 VAL cc_start: 0.8027 (m) cc_final: 0.7700 (p) REVERT: I 240 LEU cc_start: 0.7340 (mt) cc_final: 0.7021 (mp) REVERT: I 244 ASP cc_start: 0.7348 (m-30) cc_final: 0.7049 (m-30) REVERT: I 259 MET cc_start: 0.7931 (mtp) cc_final: 0.6856 (mtp) REVERT: I 260 MET cc_start: 0.7968 (mtp) cc_final: 0.7182 (mtp) REVERT: I 262 GLN cc_start: 0.8189 (mt0) cc_final: 0.7787 (mt0) REVERT: I 267 LYS cc_start: 0.7478 (ttpp) cc_final: 0.7143 (ttpp) REVERT: I 268 LYS cc_start: 0.8182 (mtmt) cc_final: 0.7953 (mtpt) REVERT: I 274 LYS cc_start: 0.8390 (tptt) cc_final: 0.8171 (tttt) REVERT: I 278 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7056 (mm-30) REVERT: I 279 ILE cc_start: 0.8456 (mt) cc_final: 0.8209 (mm) REVERT: I 281 LYS cc_start: 0.8673 (mttt) cc_final: 0.8207 (mtpt) REVERT: I 287 ILE cc_start: 0.8346 (mt) cc_final: 0.7978 (mm) REVERT: I 289 GLN cc_start: 0.7758 (mt0) cc_final: 0.7428 (tt0) REVERT: I 293 GLU cc_start: 0.7239 (tt0) cc_final: 0.6964 (tm-30) REVERT: I 320 GLU cc_start: 0.7208 (pt0) cc_final: 0.6850 (pt0) REVERT: I 321 SER cc_start: 0.8737 (t) cc_final: 0.8270 (p) REVERT: I 335 ASN cc_start: 0.7239 (t0) cc_final: 0.6717 (t0) REVERT: I 357 ARG cc_start: 0.7388 (mtt90) cc_final: 0.6180 (mtt90) REVERT: I 359 MET cc_start: 0.7374 (mtm) cc_final: 0.6945 (mtm) REVERT: I 370 GLU cc_start: 0.7316 (mt-10) cc_final: 0.6695 (mt-10) REVERT: I 372 LYS cc_start: 0.8045 (mtpt) cc_final: 0.7756 (mtpp) REVERT: I 374 ILE cc_start: 0.7841 (mt) cc_final: 0.7475 (mm) REVERT: I 376 LYS cc_start: 0.8006 (tptp) cc_final: 0.7747 (tptp) REVERT: I 382 GLU cc_start: 0.7142 (mt-10) cc_final: 0.6890 (mt-10) REVERT: I 391 LEU cc_start: 0.8140 (tp) cc_final: 0.7827 (tt) REVERT: I 392 ASN cc_start: 0.8197 (m-40) cc_final: 0.7739 (m110) REVERT: I 400 LYS cc_start: 0.8455 (mtpp) cc_final: 0.8203 (mtpp) REVERT: I 404 ARG cc_start: 0.7651 (mtt90) cc_final: 0.7001 (tpp80) REVERT: I 406 SER cc_start: 0.8774 (m) cc_final: 0.8517 (p) REVERT: I 432 GLU cc_start: 0.7806 (tt0) cc_final: 0.7419 (tp30) REVERT: I 446 ILE cc_start: 0.8338 (mt) cc_final: 0.8037 (mm) REVERT: I 455 MET cc_start: 0.4605 (mmm) cc_final: 0.4280 (mmm) REVERT: J 18 ARG cc_start: 0.7627 (mtp85) cc_final: 0.7377 (mtp85) REVERT: J 28 ILE cc_start: 0.8470 (mm) cc_final: 0.8199 (mm) REVERT: J 38 GLU cc_start: 0.7849 (tp30) cc_final: 0.7533 (tp30) REVERT: J 46 MET cc_start: 0.7283 (mmt) cc_final: 0.6865 (mmt) REVERT: J 67 LYS cc_start: 0.7689 (mttp) cc_final: 0.7207 (mttp) REVERT: J 88 MET cc_start: 0.7154 (mmp) cc_final: 0.6912 (mmm) REVERT: J 115 LYS cc_start: 0.8086 (mtmt) cc_final: 0.7690 (mtpt) REVERT: J 126 SER cc_start: 0.8240 (m) cc_final: 0.7773 (t) REVERT: J 130 ARG cc_start: 0.7557 (ttm170) cc_final: 0.7104 (ttm-80) REVERT: J 160 LYS cc_start: 0.7445 (mttp) cc_final: 0.7199 (mttp) REVERT: J 164 LYS cc_start: 0.8142 (ptmt) cc_final: 0.7541 (ptmt) REVERT: J 172 TYR cc_start: 0.7981 (m-80) cc_final: 0.7703 (m-80) REVERT: J 178 MET cc_start: 0.7753 (tpp) cc_final: 0.7109 (tpp) REVERT: J 179 ILE cc_start: 0.8410 (mt) cc_final: 0.8182 (mt) REVERT: J 181 SER cc_start: 0.8488 (p) cc_final: 0.8108 (p) REVERT: J 182 LEU cc_start: 0.8421 (mt) cc_final: 0.8145 (mm) REVERT: J 184 LYS cc_start: 0.7870 (mttp) cc_final: 0.7414 (mttp) REVERT: J 186 LYS cc_start: 0.8282 (tttt) cc_final: 0.7760 (tttt) REVERT: J 192 VAL cc_start: 0.7498 (t) cc_final: 0.6965 (p) REVERT: J 201 LYS cc_start: 0.8428 (tptm) cc_final: 0.8069 (tptm) REVERT: J 204 LYS cc_start: 0.7743 (mtmm) cc_final: 0.7310 (mttp) REVERT: J 231 GLU cc_start: 0.7117 (mm-30) cc_final: 0.6654 (tt0) REVERT: J 234 LYS cc_start: 0.7809 (mtpt) cc_final: 0.7520 (mtpp) REVERT: J 236 LYS cc_start: 0.8221 (mtpt) cc_final: 0.7891 (mtpt) REVERT: J 241 THR cc_start: 0.7949 (m) cc_final: 0.7639 (t) REVERT: J 246 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7567 (mt-10) REVERT: J 248 ASP cc_start: 0.7078 (m-30) cc_final: 0.6789 (m-30) REVERT: J 251 ASN cc_start: 0.8121 (m-40) cc_final: 0.7758 (m110) REVERT: J 253 ARG cc_start: 0.8202 (ptt-90) cc_final: 0.7892 (ptt180) REVERT: J 267 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7121 (mt-10) REVERT: J 269 LYS cc_start: 0.8185 (mppt) cc_final: 0.7917 (mmtp) REVERT: J 271 GLU cc_start: 0.7629 (mp0) cc_final: 0.7353 (pm20) REVERT: J 284 ARG cc_start: 0.7305 (ttp80) cc_final: 0.7074 (ttt90) REVERT: J 285 GLU cc_start: 0.7149 (mm-30) cc_final: 0.6833 (mm-30) REVERT: J 286 GLU cc_start: 0.7493 (pt0) cc_final: 0.7074 (tt0) REVERT: J 291 ILE cc_start: 0.8390 (mt) cc_final: 0.7991 (tt) REVERT: J 303 MET cc_start: 0.7838 (mmp) cc_final: 0.6861 (mmp) REVERT: J 314 ARG cc_start: 0.6962 (mmt180) cc_final: 0.6607 (mmt180) REVERT: J 329 ASN cc_start: 0.7749 (p0) cc_final: 0.7040 (p0) REVERT: J 332 ILE cc_start: 0.8071 (mm) cc_final: 0.7832 (mm) REVERT: J 348 ILE cc_start: 0.7391 (tp) cc_final: 0.7189 (tt) REVERT: J 365 LYS cc_start: 0.7964 (ttpp) cc_final: 0.7400 (ttpp) REVERT: J 368 LYS cc_start: 0.8320 (ttmt) cc_final: 0.7942 (ttmm) REVERT: J 374 ARG cc_start: 0.7727 (mmm160) cc_final: 0.7512 (tpt90) REVERT: J 384 GLU cc_start: 0.7585 (mm-30) cc_final: 0.7184 (mm-30) REVERT: J 389 VAL cc_start: 0.8769 (t) cc_final: 0.8265 (p) REVERT: J 393 ILE cc_start: 0.8363 (mm) cc_final: 0.8072 (mm) REVERT: J 403 ILE cc_start: 0.8277 (mt) cc_final: 0.7984 (mm) REVERT: J 404 GLN cc_start: 0.7420 (mt0) cc_final: 0.7212 (mt0) REVERT: J 407 THR cc_start: 0.7953 (p) cc_final: 0.7729 (p) REVERT: J 410 SER cc_start: 0.8579 (t) cc_final: 0.8163 (p) REVERT: J 414 ARG cc_start: 0.8067 (ttt180) cc_final: 0.7836 (ttt180) REVERT: J 415 LYS cc_start: 0.8603 (tptt) cc_final: 0.7844 (ttmm) REVERT: J 416 ARG cc_start: 0.7740 (ptt90) cc_final: 0.7364 (tmm-80) REVERT: J 420 GLU cc_start: 0.7383 (tt0) cc_final: 0.7022 (tt0) REVERT: J 422 GLN cc_start: 0.8071 (mm-40) cc_final: 0.7635 (mm110) REVERT: J 423 VAL cc_start: 0.8983 (t) cc_final: 0.8595 (m) REVERT: J 427 LYS cc_start: 0.8060 (mttm) cc_final: 0.7612 (mttm) REVERT: J 441 GLN cc_start: 0.7529 (mt0) cc_final: 0.7001 (mt0) REVERT: J 442 TYR cc_start: 0.7289 (m-80) cc_final: 0.6270 (m-10) REVERT: J 445 GLU cc_start: 0.7356 (mt-10) cc_final: 0.7077 (mt-10) REVERT: J 446 TYR cc_start: 0.6909 (m-80) cc_final: 0.6642 (m-80) REVERT: Q 23 LEU cc_start: 0.7150 (mt) cc_final: 0.6948 (mt) REVERT: Q 65 LEU cc_start: 0.8285 (mt) cc_final: 0.8058 (mp) REVERT: Q 68 ASN cc_start: 0.7761 (m-40) cc_final: 0.7554 (m-40) REVERT: R 59 MET cc_start: 0.6825 (tpp) cc_final: 0.5791 (tpp) REVERT: R 63 ASN cc_start: 0.7871 (m-40) cc_final: 0.7256 (m-40) REVERT: R 68 ASP cc_start: 0.8224 (t0) cc_final: 0.7942 (t0) REVERT: R 72 ARG cc_start: 0.7391 (mtt180) cc_final: 0.7034 (mtt180) REVERT: S 85 LEU cc_start: 0.7719 (mt) cc_final: 0.7478 (mt) REVERT: T 62 MET cc_start: 0.7884 (tpt) cc_final: 0.7476 (tpt) REVERT: T 68 ASP cc_start: 0.8458 (t0) cc_final: 0.8047 (t0) REVERT: T 83 TYR cc_start: 0.7183 (m-80) cc_final: 0.6796 (m-80) REVERT: U 72 ARG cc_start: 0.8227 (mmm160) cc_final: 0.7866 (mmm160) REVERT: U 74 ILE cc_start: 0.8708 (mt) cc_final: 0.8331 (tp) REVERT: V 73 THR cc_start: 0.8038 (m) cc_final: 0.7792 (p) REVERT: V 77 LYS cc_start: 0.7828 (mttp) cc_final: 0.7613 (mttp) REVERT: V 84 MET cc_start: 0.7292 (mmm) cc_final: 0.7041 (mmm) REVERT: W 90 MET cc_start: 0.7678 (mmt) cc_final: 0.7299 (mmp) REVERT: W 97 GLU cc_start: 0.7706 (mt-10) cc_final: 0.7504 (mt-10) REVERT: W 99 TYR cc_start: 0.7443 (t80) cc_final: 0.7195 (t80) REVERT: X 63 GLU cc_start: 0.7515 (mt-10) cc_final: 0.7069 (mt-10) outliers start: 1 outliers final: 0 residues processed: 1515 average time/residue: 0.2615 time to fit residues: 615.0917 Evaluate side-chains 1444 residues out of total 3754 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1443 time to evaluate : 1.166 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 213 optimal weight: 0.3980 chunk 90 optimal weight: 0.7980 chunk 123 optimal weight: 0.8980 chunk 298 optimal weight: 0.7980 chunk 413 optimal weight: 10.0000 chunk 122 optimal weight: 0.6980 chunk 6 optimal weight: 1.9990 chunk 365 optimal weight: 2.9990 chunk 154 optimal weight: 7.9990 chunk 407 optimal weight: 9.9990 chunk 310 optimal weight: 0.0170 overall best weight: 0.5418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1896 GLN C 101 ASN C 133 HIS ** C 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 194 HIS C 304 ASN D 113 GLN E 44 ASN E 247 ASN E 316 HIS E 408 GLN ** E 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 188 GLN F 240 HIS F 277 ASN ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 236 GLN ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 277 ASN ** I 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 115 ASN I 203 GLN I 229 HIS I 393 HIS I 420 ASN J 49 GLN J 92 GLN ** J 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.153654 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3376 r_free = 0.3376 target = 0.116358 restraints weight = 75200.152| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3431 r_free = 0.3431 target = 0.119944 restraints weight = 34169.301| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3466 r_free = 0.3466 target = 0.122199 restraints weight = 18603.505| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 50)----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.123665 restraints weight = 11572.792| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.124600 restraints weight = 8146.885| |-----------------------------------------------------------------------------| r_work (final): 0.3452 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6886 moved from start: 0.3855 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 42288 Z= 0.132 Angle : 0.564 8.884 58418 Z= 0.298 Chirality : 0.041 0.247 6683 Planarity : 0.004 0.085 6399 Dihedral : 22.521 169.954 8216 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 8.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 0.03 % Allowed : 0.24 % Favored : 99.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.34 (0.13), residues: 4328 helix: 1.71 (0.11), residues: 2124 sheet: -0.08 (0.21), residues: 633 loop : 0.31 (0.16), residues: 1571 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG S 32 TYR 0.028 0.002 TYR D 126 PHE 0.028 0.001 PHE W 104 TRP 0.024 0.002 TRP H 283 HIS 0.008 0.001 HIS H 240 Details of bonding type rmsd covalent geometry : bond 0.00283 (42280) covalent geometry : angle 0.56273 (58409) hydrogen bonds : bond 0.03686 ( 2039) hydrogen bonds : angle 3.73237 ( 5511) metal coordination : bond 0.00425 ( 8) metal coordination : angle 3.27985 ( 9) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11191.98 seconds wall clock time: 191 minutes 54.49 seconds (11514.49 seconds total)