Starting phenix.real_space_refine on Tue Sep 15 20:26:42 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9nfw_49375/09_2026/9nfw_49375.cif Found real_map, /net/cci-nas-00/data/ceres_data/9nfw_49375/09_2026/9nfw_49375.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9nfw_49375/09_2026/9nfw_49375.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9nfw_49375/09_2026/9nfw_49375.map" model { file = "/net/cci-nas-00/data/ceres_data/9nfw_49375/09_2026/9nfw_49375.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9nfw_49375/09_2026/9nfw_49375.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.032 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 272 5.49 5 Mg 5 5.21 5 S 178 5.16 5 C 26488 2.51 5 N 7747 2.21 5 O 8710 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2.1-6174/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 43402 Number of models: 1 Model: "" Number of chains: 30 Chain: "A" Number of atoms: 6036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 736, 6036 Classifications: {'peptide': 736} Link IDs: {'PTRANS': 48, 'TRANS': 687} Chain breaks: 3 Chain: "B" Number of atoms: 1125 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1125 Classifications: {'peptide': 137} Link IDs: {'PTRANS': 12, 'TRANS': 124} 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: "P" Number of atoms: 655 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 655 Classifications: {'peptide': 78} Link IDs: {'TRANS': 77} Chain breaks: 1 Chain: "Q" Number of atoms: 742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 742 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "R" Number of atoms: 719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 719 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 2, 'TRANS': 89} Chain: "S" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 800 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 5, 'TRANS': 98} Chain: "T" Number of atoms: 745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 745 Classifications: {'peptide': 95} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 92} 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: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "W" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 795 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "X" Number of atoms: 703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 703 Classifications: {'peptide': 87} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 85} Chain: "Y" Number of atoms: 2588 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 2588 Classifications: {'DNA': 127} Link IDs: {'rna3p': 126} Chain: "Z" Number of atoms: 2619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 2619 Classifications: {'DNA': 127} Link IDs: {'rna3p': 126} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 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 11021 SG CYS D 128 73.836 121.360 67.487 1.00 98.66 S ATOM 11040 SG CYS D 131 70.410 122.765 66.650 1.00104.94 S ATOM 11180 SG CYS D 149 73.548 124.907 66.052 1.00117.72 S ATOM 10943 SG CYS D 117 72.441 114.541 58.547 1.00 93.37 S ATOM 10961 SG CYS D 120 73.118 112.689 55.336 1.00 99.19 S ATOM 11078 SG CYS D 136 75.164 111.870 58.334 1.00 91.52 S ATOM 11109 SG CYS D 140 75.681 115.271 56.788 1.00102.83 S Time building chain proxies: 9.07, per 1000 atoms: 0.21 Number of scatterers: 43402 At special positions: 0 Unit cell: (170.15, 188.6, 162.975, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 178 16.00 P 272 15.00 Mg 5 11.99 O 8710 8.00 N 7747 7.00 C 26488 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: 3.78 Conformation dependent library (CDL) restraints added in 1.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 201 " pdb="ZN ZN D 201 " - pdb=" NE2 HIS D 144 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 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 136 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 120 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 140 " Number of angles added : 9 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8964 Finding SS restraints... Secondary structure from input PDB file: 209 helices and 43 sheets defined 53.1% alpha, 10.5% beta 127 base pairs and 224 stacking pairs defined. Time for finding SS restraints: 5.49 Creating SS restraints... Processing helix chain 'A' and resid 223 through 252 removed outlier: 3.563A pdb=" N LYS A 227 " --> pdb=" O GLU A 223 " (cutoff:3.500A) Processing helix chain 'A' and resid 619 through 636 Processing helix chain 'A' and resid 648 through 663 Processing helix chain 'A' and resid 675 through 690 removed outlier: 4.524A pdb=" N LEU A 680 " --> pdb=" O THR A 676 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ASN A 681 " --> pdb=" O SER A 677 " (cutoff:3.500A) Processing helix chain 'A' and resid 701 through 710 Processing helix chain 'A' and resid 725 through 731 Processing helix chain 'A' and resid 731 through 738 removed outlier: 3.641A pdb=" N PHE A 735 " --> pdb=" O ASP A 731 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG A 737 " --> pdb=" O GLN A 733 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LYS A 738 " --> pdb=" O ALA A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 747 through 752 Processing helix chain 'A' and resid 756 through 764 removed outlier: 4.306A pdb=" N ASN A 764 " --> pdb=" O GLN A 760 " (cutoff:3.500A) Processing helix chain 'A' and resid 781 through 793 removed outlier: 3.881A pdb=" N LEU A 785 " --> pdb=" O SER A 781 " (cutoff:3.500A) Processing helix chain 'A' and resid 799 through 807 removed outlier: 3.546A pdb=" N PHE A 803 " --> pdb=" O SER A 799 " (cutoff:3.500A) Processing helix chain 'A' and resid 807 through 816 Processing helix chain 'A' and resid 822 through 834 removed outlier: 3.618A pdb=" N VAL A 826 " --> pdb=" O ASN A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 841 through 846 Processing helix chain 'A' and resid 862 through 875 removed outlier: 4.012A pdb=" N GLN A 875 " --> pdb=" O ASP A 871 " (cutoff:3.500A) 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: 3.854A 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: 3.828A 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 removed outlier: 3.513A pdb=" N ILE A1977 " --> pdb=" O ILE A1973 " (cutoff:3.500A) Processing helix chain 'A' and resid 1998 through 2015 Processing helix chain 'A' and resid 2016 through 2020 removed outlier: 3.606A 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 2036 through 2041 removed outlier: 3.616A pdb=" N TYR A2040 " --> pdb=" O ARG A2036 " (cutoff:3.500A) Processing helix chain 'A' and resid 2042 through 2059 Processing helix chain 'A' and resid 2068 through 2083 removed outlier: 3.626A pdb=" N LEU A2072 " --> pdb=" O MET A2068 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP A2073 " --> pdb=" O THR A2069 " (cutoff:3.500A) Processing helix chain 'A' and resid 2094 through 2108 removed outlier: 3.909A pdb=" N GLN A2099 " --> pdb=" O VAL A2095 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ALA A2100 " --> pdb=" O GLU A2096 " (cutoff:3.500A) Processing helix chain 'A' and resid 2141 through 2154 removed outlier: 3.843A pdb=" N ASP A2145 " --> pdb=" O ASN A2141 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N CYS A2152 " --> pdb=" O ALA A2148 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2191 removed outlier: 3.882A pdb=" N ASN A2175 " --> pdb=" O THR A2171 " (cutoff:3.500A) Processing helix chain 'A' and resid 2197 through 2203 removed outlier: 3.794A pdb=" N PHE A2201 " --> pdb=" O THR A2197 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 197 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: 3.780A 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 126 through 139 Processing helix chain 'C' and resid 166 through 170 removed outlier: 3.696A pdb=" N ILE C 170 " --> pdb=" O LYS C 167 " (cutoff:3.500A) Processing helix chain 'C' and resid 176 through 192 Processing helix chain 'C' and resid 198 through 210 Processing helix chain 'C' and resid 215 through 225 Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 272 through 283 removed outlier: 3.665A pdb=" N VAL C 277 " --> pdb=" O GLU C 273 " (cutoff:3.500A) Proline residue: C 278 - end of helix removed outlier: 4.572A pdb=" N LEU C 281 " --> pdb=" O VAL C 277 " (cutoff:3.500A) removed outlier: 4.221A 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: 3.708A 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: 3.628A pdb=" N MET C 375 " --> pdb=" O ASP C 371 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 394 removed outlier: 4.124A pdb=" N GLU C 384 " --> pdb=" O GLU C 380 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N HIS C 387 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N SER C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLU C 391 " --> pdb=" O HIS C 387 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 35 removed outlier: 3.504A 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 137 through 148 Processing helix chain 'E' and resid 42 through 59 removed outlier: 3.736A 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: 3.654A pdb=" N VAL E 101 " --> pdb=" O GLY E 98 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N TYR E 102 " --> pdb=" O SER E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 119 removed outlier: 3.528A 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: 3.547A 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: 3.791A 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: 3.654A 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 removed outlier: 3.573A pdb=" N PHE F 109 " --> pdb=" O SER F 106 " (cutoff:3.500A) No H-bonds generated for '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: 4.016A pdb=" N ARG F 253 " --> pdb=" O VAL F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 255 through 263 removed outlier: 3.590A pdb=" N ALA F 259 " --> pdb=" O GLN F 255 " (cutoff:3.500A) removed outlier: 4.333A 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: 3.602A 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: 3.872A 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: 3.651A 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: 4.211A 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: 3.555A pdb=" N HIS G 316 " --> pdb=" O PHE G 312 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ARG G 317 " --> pdb=" O THR G 313 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER G 321 " --> pdb=" O ARG G 317 " (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 removed outlier: 3.523A pdb=" N LYS G 400 " --> pdb=" O GLU G 396 " (cutoff:3.500A) Processing helix chain 'G' and resid 402 through 409 removed outlier: 3.568A pdb=" N SER G 406 " --> pdb=" O THR G 402 " (cutoff:3.500A) Processing helix chain 'G' and resid 409 through 421 Processing helix chain 'G' and resid 426 through 437 Processing helix chain 'G' and resid 439 through 450 Processing helix chain 'H' and resid 49 through 66 Processing helix chain 'H' and resid 82 through 94 Processing helix chain 'H' and resid 106 through 109 Processing helix chain 'H' and resid 114 through 126 Processing helix chain 'H' and resid 175 through 185 Processing helix chain 'H' and resid 210 through 214 removed outlier: 3.968A 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 286 Processing helix chain 'H' and resid 301 through 304 Processing helix chain 'H' and resid 305 through 316 removed outlier: 3.817A 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: 3.729A 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: 3.856A 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: 4.017A 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: 3.828A pdb=" N LEU I 263 " --> pdb=" O MET I 259 " (cutoff:3.500A) removed outlier: 3.534A 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: 3.589A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) removed outlier: 3.610A 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: 3.533A 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: 3.656A pdb=" N ARG J 314 " --> pdb=" O SER J 310 " (cutoff:3.500A) Processing helix chain 'J' and resid 347 through 352 Processing helix chain 'J' and resid 363 through 378 Processing helix chain 'J' and resid 383 through 397 Processing helix chain 'J' and resid 398 through 416 removed outlier: 4.057A pdb=" N THR J 407 " --> pdb=" O ILE J 403 " (cutoff:3.500A) removed outlier: 3.559A 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 'P' and resid 106 through 122 Processing helix chain 'P' and resid 239 through 256 Processing helix chain 'P' and resid 257 through 267 Processing helix chain 'P' and resid 270 through 297 Processing helix chain 'Q' and resid 16 through 22 Processing helix chain 'Q' and resid 26 through 37 Processing helix chain 'Q' and resid 45 through 73 removed outlier: 4.273A 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 'R' and resid 37 through 49 Processing helix chain 'R' and resid 55 through 84 Processing helix chain 'R' and resid 90 through 102 Processing helix chain 'R' and resid 103 through 123 Processing helix chain 'S' and resid 16 through 22 Processing helix chain 'S' and resid 26 through 37 Processing helix chain 'S' and resid 45 through 73 removed outlier: 4.446A pdb=" N VAL S 49 " --> pdb=" O ALA S 45 " (cutoff:3.500A) Processing helix chain 'S' and resid 79 through 90 Processing helix chain 'S' and resid 90 through 97 Processing helix chain 'S' and resid 112 through 116 Processing helix chain 'T' and resid 37 through 49 Processing helix chain 'T' and resid 55 through 84 Processing helix chain 'T' and resid 90 through 102 Processing helix chain 'T' and resid 103 through 125 Processing helix chain 'U' and resid 44 through 55 removed outlier: 4.091A pdb=" N GLN U 55 " --> pdb=" O ILE U 51 " (cutoff:3.500A) Processing helix chain 'U' and resid 63 through 79 removed outlier: 4.016A pdb=" N ASP U 77 " --> pdb=" O GLU U 73 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N PHE U 78 " --> pdb=" O ILE U 74 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 114 Processing helix chain 'U' and resid 120 through 132 removed outlier: 3.520A pdb=" N ILE U 124 " --> pdb=" O MET U 120 " (cutoff:3.500A) Processing helix chain 'V' and resid 24 through 29 removed outlier: 3.926A pdb=" N GLN V 27 " --> pdb=" O ASP V 24 " (cutoff:3.500A) Processing helix chain 'V' and resid 30 through 41 Processing helix chain 'V' and resid 49 through 76 removed outlier: 3.760A pdb=" N GLU V 53 " --> pdb=" O LEU V 49 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 94 Processing helix chain 'W' and resid 44 through 57 Processing helix chain 'W' and resid 63 through 79 removed outlier: 4.224A pdb=" N ASP W 77 " --> pdb=" O GLU W 73 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE W 78 " --> pdb=" O ILE W 74 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 113 Processing helix chain 'W' and resid 120 through 132 Processing helix chain 'X' and resid 24 through 29 removed outlier: 3.930A pdb=" N GLN X 27 " --> pdb=" O ASP X 24 " (cutoff:3.500A) Processing helix chain 'X' and resid 30 through 41 Processing helix chain 'X' and resid 49 through 76 removed outlier: 3.543A pdb=" N GLU X 53 " --> pdb=" O LEU X 49 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 94 Processing sheet with id=AA1, first strand: chain 'A' and resid 695 through 697 removed outlier: 6.351A pdb=" N LEU A 696 " --> pdb=" O ILE A 722 " (cutoff:3.500A) removed outlier: 8.470A pdb=" N SER A 724 " --> pdb=" O LEU A 696 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N ARG A 741 " --> pdb=" O ARG A 769 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N LEU A 771 " --> pdb=" O ARG A 741 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N LEU A 743 " --> pdb=" O LEU A 771 " (cutoff:3.500A) removed outlier: 7.180A pdb=" N LEU A 773 " --> pdb=" O LEU A 743 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU A 745 " --> pdb=" O LEU A 773 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLY A 639 " --> pdb=" O ARG A 770 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG A 840 " --> pdb=" O ALA A 642 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 852 through 859 removed outlier: 6.279A pdb=" N LEU A2063 " --> pdb=" O VAL A2134 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N VAL A2062 " --> pdb=" O PHE A2114 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N LEU A2116 " --> pdb=" O VAL A2062 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N ILE A2064 " --> pdb=" O LEU A2116 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N LEU A2087 " --> pdb=" O ILE A2115 " (cutoff:3.500A) removed outlier: 8.627A pdb=" N SER A2117 " --> pdb=" O LEU A2087 " (cutoff:3.500A) removed outlier: 8.264A pdb=" N LEU A2089 " --> pdb=" O SER A2117 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 916 through 917 removed outlier: 6.059A pdb=" N PHE A 916 " --> pdb=" O GLU A1984 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 922 through 924 Processing sheet with id=AA5, first strand: chain 'B' and resid 211 through 219 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 261 through 268 current: chain 'F' and resid 158 through 164 removed outlier: 4.494A pdb=" N GLY F 159 " --> pdb=" O LEU F 174 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU F 174 " --> pdb=" O GLY F 159 " (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: 3.781A 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: 5.319A pdb=" N VAL G 221 " --> pdb=" O GLN G 203 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N ARG G 205 " --> pdb=" O VAL G 221 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 301 through 302 Processing sheet with id=AA7, first strand: chain 'C' and resid 23 through 26 removed outlier: 4.501A pdb=" N ASN C 8 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N ALA C 121 " --> pdb=" O THR C 91 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 40 through 41 Processing sheet with id=AA9, first strand: chain 'C' and resid 60 through 61 Processing sheet with id=AB1, first strand: chain 'C' and resid 171 through 173 removed outlier: 6.517A pdb=" N ILE C 146 " --> pdb=" O VAL C 318 " (cutoff:3.500A) removed outlier: 7.434A pdb=" N THR C 320 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N VAL C 148 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ILE C 317 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 248 through 249 removed outlier: 3.598A pdb=" N PHE C 248 " --> pdb=" O VAL C 237 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 126 through 127 Processing sheet with id=AB4, first strand: chain 'E' and resid 93 through 96 removed outlier: 6.571A pdb=" N LEU E 299 " --> pdb=" O ILE E 328 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N ALA E 330 " --> pdb=" O LEU E 299 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N VAL E 301 " --> pdb=" O ALA E 330 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N VAL E 66 " --> pdb=" O PHE E 329 " (cutoff:3.500A) removed outlier: 7.917A pdb=" N SER E 331 " --> pdb=" O VAL E 66 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N LEU E 68 " --> pdb=" O SER E 331 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N ALA E 65 " --> pdb=" O MET E 359 " (cutoff:3.500A) removed outlier: 7.914A pdb=" N ILE E 361 " --> pdb=" O ALA E 65 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LEU E 67 " --> pdb=" O ILE E 361 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 121 through 141 removed outlier: 6.126A pdb=" N GLY E 160 " --> pdb=" O THR E 136 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU E 138 " --> pdb=" O ILE E 158 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N ILE E 158 " --> pdb=" O LEU E 138 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N HIS E 156 " --> pdb=" O PRO E 140 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL E 157 " --> pdb=" O LEU E 172 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 167 through 172 current: chain 'E' and resid 199 through 206 removed outlier: 5.537A pdb=" N VAL E 221 " --> pdb=" O GLN E 203 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N ARG E 205 " --> pdb=" O VAL E 221 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 336 through 337 Processing sheet with id=AB7, first strand: chain 'F' and resid 42 through 43 Processing sheet with id=AB8, first strand: chain 'F' and resid 100 through 104 removed outlier: 6.496A pdb=" N THR F 101 " --> pdb=" O PHE F 297 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N ASP F 299 " --> pdb=" O THR F 101 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE F 103 " --> pdb=" O ASP F 299 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N LEU F 296 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ALA F 327 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 7.163A pdb=" N ILE F 298 " --> pdb=" O ALA F 327 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLY F 77 " --> pdb=" O THR F 328 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ALA F 72 " --> pdb=" O LEU F 355 " (cutoff:3.500A) removed outlier: 8.131A pdb=" N VAL F 357 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N LEU F 74 " --> pdb=" O VAL F 357 " (cutoff:3.500A) removed outlier: 7.562A pdb=" N THR F 359 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 7.221A pdb=" N ALA F 76 " --> pdb=" O THR F 359 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 332 through 334 Processing sheet with id=AC1, first strand: chain 'G' and resid 35 through 36 Processing sheet with id=AC2, first strand: chain 'G' and resid 93 through 97 removed outlier: 6.319A pdb=" N CYS G 94 " --> pdb=" O PHE G 300 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N ASP G 302 " --> pdb=" O CYS G 94 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N MET G 96 " --> pdb=" O ASP G 302 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N LEU G 299 " --> pdb=" O ILE G 328 " (cutoff:3.500A) removed outlier: 7.988A pdb=" N ALA G 330 " --> pdb=" O LEU G 299 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N VAL G 301 " --> pdb=" O ALA G 330 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N VAL G 66 " --> pdb=" O PHE G 329 " (cutoff:3.500A) removed outlier: 7.863A pdb=" N SER G 331 " --> pdb=" O VAL G 66 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N LEU G 68 " --> pdb=" O SER G 331 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N ALA G 65 " --> pdb=" O MET G 359 " (cutoff:3.500A) removed outlier: 8.082A pdb=" N ILE G 361 " --> pdb=" O ALA G 65 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N LEU G 67 " --> pdb=" O ILE G 361 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'G' and resid 336 through 337 Processing sheet with id=AC4, first strand: chain 'H' and resid 42 through 43 Processing sheet with id=AC5, first strand: chain 'H' and resid 100 through 104 removed outlier: 6.375A pdb=" N THR H 101 " --> pdb=" O PHE H 297 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N ASP H 299 " --> pdb=" O THR H 101 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N ILE H 103 " --> pdb=" O ASP H 299 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLY H 77 " --> pdb=" O THR H 328 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N ALA H 72 " --> pdb=" O LEU H 355 " (cutoff:3.500A) removed outlier: 8.028A pdb=" N VAL H 357 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N LEU H 74 " --> pdb=" O VAL H 357 " (cutoff:3.500A) removed outlier: 7.421A pdb=" N THR H 359 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N ALA H 76 " --> pdb=" O THR H 359 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 127 through 148 removed outlier: 6.765A pdb=" N THR H 162 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ILE H 145 " --> pdb=" O LYS H 160 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N LYS H 160 " --> pdb=" O ILE H 145 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ILE H 147 " --> pdb=" O VAL H 158 " (cutoff:3.500A) removed outlier: 7.233A pdb=" N VAL H 158 " --> pdb=" O ILE H 147 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLY H 159 " --> pdb=" O LEU H 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 169 through 174 current: chain 'H' and resid 202 through 207 Processing sheet with id=AC7, first strand: chain 'H' and resid 333 through 334 Processing sheet with id=AC8, first strand: chain 'I' and resid 35 through 36 Processing sheet with id=AC9, first strand: chain 'I' and resid 93 through 97 removed outlier: 6.389A pdb=" N VAL I 66 " --> pdb=" O PHE I 329 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N SER I 331 " --> pdb=" O VAL I 66 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N LEU I 68 " --> pdb=" O SER I 331 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N ALA I 65 " --> pdb=" O MET I 359 " (cutoff:3.500A) removed outlier: 7.881A pdb=" N ILE I 361 " --> pdb=" O ALA I 65 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N LEU I 67 " --> pdb=" O ILE I 361 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 121 through 141 removed outlier: 6.072A pdb=" N GLY I 160 " --> pdb=" O THR I 136 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LEU I 138 " --> pdb=" O ILE I 158 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N ILE I 158 " --> pdb=" O LEU I 138 " (cutoff:3.500A) removed outlier: 6.845A 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: 5.241A pdb=" N VAL I 221 " --> pdb=" O GLN I 203 " (cutoff:3.500A) removed outlier: 5.825A pdb=" N ARG I 205 " --> pdb=" O VAL I 221 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'I' and resid 336 through 337 Processing sheet with id=AD3, first strand: chain 'J' and resid 42 through 43 Processing sheet with id=AD4, first strand: chain 'J' and resid 100 through 104 removed outlier: 6.489A pdb=" N THR J 101 " --> pdb=" O PHE J 297 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N ASP J 299 " --> pdb=" O THR J 101 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N ILE J 103 " --> pdb=" O ASP J 299 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N LEU J 296 " --> pdb=" O ILE J 325 " (cutoff:3.500A) removed outlier: 7.958A pdb=" N ALA J 327 " --> pdb=" O LEU J 296 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N ILE J 298 " --> pdb=" O ALA J 327 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N ALA J 72 " --> pdb=" O LEU J 355 " (cutoff:3.500A) removed outlier: 8.181A pdb=" N VAL J 357 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N LEU J 74 " --> pdb=" O VAL J 357 " (cutoff:3.500A) removed outlier: 7.578A pdb=" N THR J 359 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N ALA J 76 " --> pdb=" O THR J 359 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 127 through 148 removed outlier: 5.394A pdb=" N VAL J 142 " --> pdb=" O LYS J 164 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N LYS J 164 " --> pdb=" O VAL J 142 " (cutoff:3.500A) removed outlier: 4.423A 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=AD6, first strand: chain 'J' and resid 333 through 334 Processing sheet with id=AD7, first strand: chain 'Q' and resid 42 through 43 removed outlier: 7.115A pdb=" N ARG Q 42 " --> pdb=" O ILE R 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'Q' and resid 77 through 78 Processing sheet with id=AD9, first strand: chain 'Q' and resid 100 through 102 removed outlier: 6.940A pdb=" N THR Q 101 " --> pdb=" O TYR V 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'S' and resid 42 through 43 removed outlier: 7.343A pdb=" N ARG S 42 " --> pdb=" O ILE T 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE1 Processing sheet with id=AE2, first strand: chain 'S' and resid 77 through 78 Processing sheet with id=AE3, first strand: chain 'S' and resid 100 through 102 removed outlier: 6.987A pdb=" N THR S 101 " --> pdb=" O TYR X 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'U' and resid 83 through 84 removed outlier: 7.183A pdb=" N ARG U 83 " --> pdb=" O VAL V 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE4 Processing sheet with id=AE5, first strand: chain 'U' and resid 118 through 119 Processing sheet with id=AE6, first strand: chain 'W' and resid 83 through 84 removed outlier: 6.768A pdb=" N ARG W 83 " --> pdb=" O VAL X 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'W' and resid 118 through 119 1843 hydrogen bonds defined for protein. 5325 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 330 hydrogen bonds 660 hydrogen bond angles 0 basepair planarities 127 basepair parallelities 224 stacking parallelities Total time for adding SS restraints: 13.68 Time building geometry restraints manager: 5.12 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 12985 1.34 - 1.45: 7270 1.45 - 1.57: 23561 1.57 - 1.69: 534 1.69 - 1.81: 295 Bond restraints: 44645 Sorted by residual: bond pdb=" C3' DC Y 22 " pdb=" C2' DC Y 22 " ideal model delta sigma weight residual 1.516 1.550 -0.034 8.00e-03 1.56e+04 1.85e+01 bond pdb=" C3' DC Z -28 " pdb=" C2' DC Z -28 " ideal model delta sigma weight residual 1.516 1.550 -0.034 8.00e-03 1.56e+04 1.81e+01 bond pdb=" C3' DT Z -24 " pdb=" C2' DT Z -24 " ideal model delta sigma weight residual 1.516 1.550 -0.034 8.00e-03 1.56e+04 1.76e+01 bond pdb=" C1' DC Y 22 " pdb=" N1 DC Y 22 " ideal model delta sigma weight residual 1.468 1.524 -0.056 1.40e-02 5.10e+03 1.62e+01 bond pdb=" C3' DG Z 63 " pdb=" C2' DG Z 63 " ideal model delta sigma weight residual 1.516 1.548 -0.032 8.00e-03 1.56e+04 1.59e+01 ... (remaining 44640 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.26: 60497 2.26 - 4.53: 786 4.53 - 6.79: 57 6.79 - 9.05: 13 9.05 - 11.32: 6 Bond angle restraints: 61359 Sorted by residual: angle pdb=" O5' DG Z 63 " pdb=" C5' DG Z 63 " pdb=" C4' DG Z 63 " ideal model delta sigma weight residual 109.40 115.73 -6.33 8.00e-01 1.56e+00 6.26e+01 angle pdb=" O5' DG Z 0 " pdb=" C5' DG Z 0 " pdb=" C4' DG Z 0 " ideal model delta sigma weight residual 109.40 115.15 -5.75 8.00e-01 1.56e+00 5.16e+01 angle pdb=" O4' DG Y 20 " pdb=" C1' DG Y 20 " pdb=" N9 DG Y 20 " ideal model delta sigma weight residual 108.00 112.59 -4.59 7.00e-01 2.04e+00 4.30e+01 angle pdb=" O4' DC Y 18 " pdb=" C1' DC Y 18 " pdb=" N1 DC Y 18 " ideal model delta sigma weight residual 108.00 112.38 -4.38 7.00e-01 2.04e+00 3.91e+01 angle pdb=" O4' DG Y 27 " pdb=" C1' DG Y 27 " pdb=" N9 DG Y 27 " ideal model delta sigma weight residual 108.00 112.06 -4.06 7.00e-01 2.04e+00 3.36e+01 ... (remaining 61354 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.95: 25121 34.95 - 69.90: 1466 69.90 - 104.85: 68 104.85 - 139.80: 3 139.80 - 174.75: 6 Dihedral angle restraints: 26664 sinusoidal: 12789 harmonic: 13875 Sorted by residual: dihedral pdb=" O1B ADP J 501 " pdb=" O3A ADP J 501 " pdb=" PB ADP J 501 " pdb=" PA ADP J 501 " ideal model delta sinusoidal sigma weight residual -60.00 94.03 -154.03 1 2.00e+01 2.50e-03 4.56e+01 dihedral pdb=" C5' ADP E 501 " pdb=" O5' ADP E 501 " pdb=" PA ADP E 501 " pdb=" O2A ADP E 501 " ideal model delta sinusoidal sigma weight residual 300.00 157.46 142.54 1 2.00e+01 2.50e-03 4.31e+01 dihedral pdb=" C5' ADP H 501 " pdb=" O5' ADP H 501 " pdb=" PA ADP H 501 " pdb=" O2A ADP H 501 " ideal model delta sinusoidal sigma weight residual 300.00 168.26 131.74 1 2.00e+01 2.50e-03 4.00e+01 ... (remaining 26661 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.099: 6614 0.099 - 0.198: 353 0.198 - 0.297: 2 0.297 - 0.396: 4 0.396 - 0.495: 2 Chirality restraints: 6975 Sorted by residual: chirality pdb=" C1' DG Y 27 " pdb=" O4' DG Y 27 " pdb=" C2' DG Y 27 " pdb=" N9 DG Y 27 " both_signs ideal model delta sigma weight residual False 2.43 1.94 0.50 2.00e-01 2.50e+01 6.13e+00 chirality pdb=" P DA Z -41 " pdb=" OP1 DA Z -41 " pdb=" OP2 DA Z -41 " pdb=" O5' DA Z -41 " both_signs ideal model delta sigma weight residual True 2.34 -2.74 -0.40 2.00e-01 2.50e+01 4.00e+00 chirality pdb=" P DA Y 50 " pdb=" OP1 DA Y 50 " pdb=" OP2 DA Y 50 " pdb=" O5' DA Y 50 " both_signs ideal model delta sigma weight residual True 2.34 -2.73 -0.39 2.00e-01 2.50e+01 3.88e+00 ... (remaining 6972 not shown) Planarity restraints: 6958 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DT Z -24 " 0.044 2.00e-02 2.50e+03 2.89e-02 2.09e+01 pdb=" N1 DT Z -24 " -0.075 2.00e-02 2.50e+03 pdb=" C2 DT Z -24 " 0.025 2.00e-02 2.50e+03 pdb=" O2 DT Z -24 " -0.006 2.00e-02 2.50e+03 pdb=" N3 DT Z -24 " -0.002 2.00e-02 2.50e+03 pdb=" C4 DT Z -24 " 0.005 2.00e-02 2.50e+03 pdb=" O4 DT Z -24 " 0.005 2.00e-02 2.50e+03 pdb=" C5 DT Z -24 " 0.004 2.00e-02 2.50e+03 pdb=" C7 DT Z -24 " 0.006 2.00e-02 2.50e+03 pdb=" C6 DT Z -24 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DA Y -69 " 0.017 2.00e-02 2.50e+03 2.34e-02 1.51e+01 pdb=" N9 DA Y -69 " -0.062 2.00e-02 2.50e+03 pdb=" C8 DA Y -69 " 0.042 2.00e-02 2.50e+03 pdb=" N7 DA Y -69 " -0.007 2.00e-02 2.50e+03 pdb=" C5 DA Y -69 " -0.002 2.00e-02 2.50e+03 pdb=" C6 DA Y -69 " -0.001 2.00e-02 2.50e+03 pdb=" N6 DA Y -69 " -0.003 2.00e-02 2.50e+03 pdb=" N1 DA Y -69 " 0.005 2.00e-02 2.50e+03 pdb=" C2 DA Y -69 " 0.006 2.00e-02 2.50e+03 pdb=" N3 DA Y -69 " 0.005 2.00e-02 2.50e+03 pdb=" C4 DA Y -69 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DT Y 14 " -0.035 2.00e-02 2.50e+03 2.38e-02 1.42e+01 pdb=" N1 DT Y 14 " 0.062 2.00e-02 2.50e+03 pdb=" C2 DT Y 14 " -0.021 2.00e-02 2.50e+03 pdb=" O2 DT Y 14 " 0.005 2.00e-02 2.50e+03 pdb=" N3 DT Y 14 " 0.001 2.00e-02 2.50e+03 pdb=" C4 DT Y 14 " -0.002 2.00e-02 2.50e+03 pdb=" O4 DT Y 14 " -0.004 2.00e-02 2.50e+03 pdb=" C5 DT Y 14 " -0.002 2.00e-02 2.50e+03 pdb=" C7 DT Y 14 " -0.005 2.00e-02 2.50e+03 pdb=" C6 DT Y 14 " 0.003 2.00e-02 2.50e+03 ... (remaining 6955 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.52: 132 2.52 - 3.11: 31134 3.11 - 3.71: 69801 3.71 - 4.30: 99958 4.30 - 4.90: 161596 Nonbonded interactions: 362621 Sorted by model distance: nonbonded pdb=" O1B ADP J 501 " pdb="MG MG J 502 " model vdw 1.921 2.170 nonbonded pdb=" O1G ATP C 401 " pdb="MG MG C 402 " model vdw 1.935 2.170 nonbonded pdb=" O2B ADP F 501 " pdb="MG MG F 502 " model vdw 1.957 2.170 nonbonded pdb=" O2B ADP H 501 " pdb="MG MG H 502 " model vdw 1.965 2.170 nonbonded pdb=" O1B ATP C 401 " pdb="MG MG C 402 " model vdw 2.017 2.170 ... (remaining 362616 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' and resid 15 through 110) } ncs_group { reference = chain 'R' selection = (chain 'T' and resid 33 through 124) } ncs_group { reference = (chain 'U' and resid 39 through 134) selection = chain 'W' } ncs_group { reference = chain 'V' selection = (chain 'X' and resid 24 through 102) } 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: 4.570 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.660 Check model and map are aligned: 0.100 Set scattering table: 0.110 Process input model: 52.000 Find NCS groups from input model: 0.960 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:1.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 60.060 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7466 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 44653 Z= 0.296 Angle : 0.603 11.319 61368 Z= 0.434 Chirality : 0.046 0.495 6975 Planarity : 0.007 0.111 6958 Dihedral : 18.714 174.748 17700 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 4.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.77 % Favored : 98.23 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.59 (0.12), residues: 4739 helix: 1.68 (0.10), residues: 2373 sheet: 0.76 (0.19), residues: 700 loop : 0.43 (0.15), residues: 1666 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.025 0.002 ARG I 123 TYR 0.022 0.002 TYR D 126 PHE 0.029 0.001 PHE P 286 TRP 0.023 0.002 TRP A2140 HIS 0.012 0.001 HIS P 283 Details of bonding type rmsd/Z covalent geometry : bond 0.00356 / 0.30 (44645) covalent geometry : angle 0.60268 / 0.43 (61359) hydrogen bonds : bond 0.13707 / 9.31 ( 2173) hydrogen bonds : angle 4.75119 / 3.46 ( 5985) metal coordination : bond 0.01052 / 0.50 ( 8) metal coordination : angle 2.25309 / 1.22 ( 9) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1893 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1893 time to evaluate : 1.503 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: symmetry clash REVERT: A 621 TYR cc_start: 0.7628 (p90) cc_final: 0.7402 (p90) REVERT: A 622 GLN cc_start: 0.7293 (mt0) cc_final: 0.6176 (mt0) REVERT: A 632 MET cc_start: 0.8115 (mmm) cc_final: 0.7726 (mmm) REVERT: A 635 LYS cc_start: 0.8628 (tppt) cc_final: 0.7808 (tppt) REVERT: A 640 ILE cc_start: 0.8310 (mt) cc_final: 0.8011 (mm) REVERT: A 651 ILE cc_start: 0.9294 (mm) cc_final: 0.8991 (mt) REVERT: A 662 CYS cc_start: 0.7737 (t) cc_final: 0.7287 (t) REVERT: A 663 GLU cc_start: 0.8313 (mt-10) cc_final: 0.8093 (mp0) REVERT: A 664 LYS cc_start: 0.8977 (mmtt) cc_final: 0.8336 (mtpp) REVERT: A 673 ILE cc_start: 0.8386 (mt) cc_final: 0.8042 (tt) REVERT: A 682 TRP cc_start: 0.8750 (t-100) cc_final: 0.8444 (t60) REVERT: A 683 GLU cc_start: 0.8665 (tt0) cc_final: 0.8458 (tt0) REVERT: A 696 LEU cc_start: 0.8036 (tp) cc_final: 0.7629 (tp) REVERT: A 708 LYS cc_start: 0.8287 (mtmt) cc_final: 0.7870 (mtmt) REVERT: A 727 LEU cc_start: 0.8586 (mt) cc_final: 0.8343 (mt) REVERT: A 746 ASP cc_start: 0.7295 (t0) cc_final: 0.6898 (t0) REVERT: A 750 ASN cc_start: 0.8825 (m-40) cc_final: 0.7917 (m-40) REVERT: A 751 ILE cc_start: 0.9048 (mm) cc_final: 0.8670 (tt) REVERT: A 757 GLN cc_start: 0.7665 (tt0) cc_final: 0.7314 (tt0) REVERT: A 765 PHE cc_start: 0.8300 (m-80) cc_final: 0.7940 (m-80) REVERT: A 771 LEU cc_start: 0.8540 (tp) cc_final: 0.8271 (tp) REVERT: A 772 LEU cc_start: 0.8890 (mt) cc_final: 0.8093 (mm) REVERT: A 778 LEU cc_start: 0.8787 (tp) cc_final: 0.7941 (mm) REVERT: A 784 GLU cc_start: 0.8162 (mt-10) cc_final: 0.7774 (pt0) REVERT: A 789 MET cc_start: 0.7323 (mmt) cc_final: 0.6607 (mmt) REVERT: A 803 PHE cc_start: 0.8435 (t80) cc_final: 0.8208 (t80) REVERT: A 811 LEU cc_start: 0.8545 (mt) cc_final: 0.8326 (mt) REVERT: A 836 PHE cc_start: 0.8043 (m-80) cc_final: 0.7472 (m-80) REVERT: A 852 LYS cc_start: 0.8161 (ptmt) cc_final: 0.6869 (tttm) REVERT: A 876 THR cc_start: 0.8146 (m) cc_final: 0.7891 (p) REVERT: A 910 ARG cc_start: 0.7861 (mtp85) cc_final: 0.7166 (mtt90) REVERT: A 934 ASP cc_start: 0.7520 (m-30) cc_final: 0.7194 (m-30) REVERT: A 938 LEU cc_start: 0.8437 (mt) cc_final: 0.8032 (mt) REVERT: A 943 MET cc_start: 0.7989 (mmp) cc_final: 0.7523 (mmp) REVERT: A 963 PHE cc_start: 0.8655 (t80) cc_final: 0.8157 (t80) REVERT: A 964 LEU cc_start: 0.8796 (mt) cc_final: 0.8283 (mt) REVERT: A 966 ARG cc_start: 0.8138 (mtp85) cc_final: 0.7883 (mmm-85) REVERT: A 971 ARG cc_start: 0.7530 (mtt90) cc_final: 0.6959 (mtt90) REVERT: A 972 ARG cc_start: 0.7367 (ttp80) cc_final: 0.6645 (ttp80) REVERT: A 1890 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7393 (mm-30) REVERT: A 1893 ARG cc_start: 0.8123 (mtt180) cc_final: 0.7568 (mtt90) REVERT: A 1895 ARG cc_start: 0.7497 (ttp-170) cc_final: 0.7223 (ttp-170) REVERT: A 1902 GLU cc_start: 0.7891 (tp30) cc_final: 0.7429 (tp30) REVERT: A 1904 ILE cc_start: 0.8113 (mt) cc_final: 0.7556 (mm) REVERT: A 1906 GLN cc_start: 0.7954 (mm110) cc_final: 0.7662 (mm-40) REVERT: A 1911 HIS cc_start: 0.7678 (m170) cc_final: 0.7426 (m170) REVERT: A 1921 GLU cc_start: 0.7577 (mp0) cc_final: 0.7161 (mp0) REVERT: A 1924 ASP cc_start: 0.7587 (m-30) cc_final: 0.7196 (m-30) REVERT: A 1947 THR cc_start: 0.7890 (m) cc_final: 0.7396 (t) REVERT: A 1953 GLU cc_start: 0.7145 (mm-30) cc_final: 0.6781 (mm-30) REVERT: A 1957 ARG cc_start: 0.7781 (mtp180) cc_final: 0.7262 (mtm-85) REVERT: A 1961 PHE cc_start: 0.7699 (m-80) cc_final: 0.7304 (m-10) REVERT: A 1991 HIS cc_start: 0.6940 (t70) cc_final: 0.6695 (t70) REVERT: A 2010 LEU cc_start: 0.8303 (tp) cc_final: 0.8059 (tp) REVERT: A 2013 GLU cc_start: 0.7671 (tp30) cc_final: 0.6937 (tp30) REVERT: A 2014 LEU cc_start: 0.8347 (mt) cc_final: 0.7925 (mp) REVERT: A 2015 TRP cc_start: 0.8053 (m100) cc_final: 0.7779 (m100) REVERT: A 2021 LEU cc_start: 0.8703 (mt) cc_final: 0.8436 (mp) REVERT: A 2022 HIS cc_start: 0.6892 (t70) cc_final: 0.5651 (t70) REVERT: A 2023 ARG cc_start: 0.7878 (mmm160) cc_final: 0.7293 (mmm160) REVERT: A 2026 CYS cc_start: 0.7907 (m) cc_final: 0.6917 (m) REVERT: A 2035 LEU cc_start: 0.8185 (mm) cc_final: 0.7976 (tt) REVERT: A 2036 ARG cc_start: 0.7849 (ttp80) cc_final: 0.7329 (ttp80) REVERT: A 2038 ILE cc_start: 0.8749 (mt) cc_final: 0.8500 (tp) REVERT: A 2040 TYR cc_start: 0.8368 (t80) cc_final: 0.8129 (t80) REVERT: A 2044 LYS cc_start: 0.8643 (mttt) cc_final: 0.8174 (mtmt) REVERT: A 2045 LEU cc_start: 0.8643 (mt) cc_final: 0.8376 (mm) REVERT: A 2048 LEU cc_start: 0.8391 (tp) cc_final: 0.8085 (tp) REVERT: A 2061 ARG cc_start: 0.7094 (mmm-85) cc_final: 0.6648 (mmm-85) REVERT: A 2076 GLU cc_start: 0.7814 (mt-10) cc_final: 0.7466 (mt-10) REVERT: A 2079 LEU cc_start: 0.9089 (mt) cc_final: 0.8783 (mm) REVERT: A 2087 LEU cc_start: 0.8609 (mt) cc_final: 0.8354 (mt) REVERT: A 2093 THR cc_start: 0.8248 (t) cc_final: 0.7773 (p) REVERT: A 2098 ARG cc_start: 0.8023 (mtt180) cc_final: 0.7232 (mmt90) REVERT: A 2109 LYS cc_start: 0.8082 (mmtp) cc_final: 0.7819 (mmmt) REVERT: A 2112 PHE cc_start: 0.8599 (t80) cc_final: 0.8065 (t80) REVERT: A 2113 CYS cc_start: 0.8233 (m) cc_final: 0.6865 (m) REVERT: A 2116 LEU cc_start: 0.8370 (mt) cc_final: 0.8053 (mt) REVERT: A 2127 LEU cc_start: 0.8256 (mt) cc_final: 0.7559 (pp) REVERT: A 2134 VAL cc_start: 0.8423 (t) cc_final: 0.8074 (p) REVERT: A 2136 TYR cc_start: 0.7527 (t80) cc_final: 0.7166 (t80) REVERT: A 2139 ASP cc_start: 0.6708 (t0) cc_final: 0.6431 (t70) REVERT: A 2141 ASN cc_start: 0.8354 (t0) cc_final: 0.7979 (t0) REVERT: A 2144 MET cc_start: 0.8122 (mmt) cc_final: 0.7711 (mmp) REVERT: A 2145 ASP cc_start: 0.7736 (m-30) cc_final: 0.6856 (t0) REVERT: A 2149 GLN cc_start: 0.8294 (mt0) cc_final: 0.8024 (mt0) REVERT: A 2151 ARG cc_start: 0.7720 (tpp80) cc_final: 0.7384 (mtt90) REVERT: A 2161 VAL cc_start: 0.8712 (t) cc_final: 0.8383 (m) REVERT: A 2166 LEU cc_start: 0.8100 (mt) cc_final: 0.7880 (mp) REVERT: A 2169 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7510 (mt-10) REVERT: A 2173 GLU cc_start: 0.7340 (mt-10) cc_final: 0.6733 (mt-10) REVERT: A 2178 LYS cc_start: 0.8177 (ttmt) cc_final: 0.7966 (ttmt) REVERT: A 2179 LYS cc_start: 0.8154 (tppp) cc_final: 0.7233 (tppp) REVERT: A 2185 MET cc_start: 0.7951 (ttm) cc_final: 0.7594 (ttm) REVERT: A 2188 ASP cc_start: 0.7888 (m-30) cc_final: 0.7549 (m-30) REVERT: B 213 THR cc_start: 0.8132 (m) cc_final: 0.7737 (t) REVERT: B 265 PHE cc_start: 0.7926 (m-80) cc_final: 0.7676 (m-80) REVERT: B 314 ARG cc_start: 0.7336 (ttp-110) cc_final: 0.6912 (ttp-110) REVERT: C 33 LYS cc_start: 0.8590 (mtmm) cc_final: 0.8339 (mtmm) REVERT: C 43 ASN cc_start: 0.8103 (p0) cc_final: 0.7362 (t0) REVERT: C 46 ASP cc_start: 0.8286 (m-30) cc_final: 0.8048 (p0) REVERT: C 54 LEU cc_start: 0.9057 (tp) cc_final: 0.8735 (tt) REVERT: C 61 GLN cc_start: 0.8245 (tt0) cc_final: 0.7426 (tt0) REVERT: C 82 GLU cc_start: 0.7556 (tp30) cc_final: 0.6879 (tp30) REVERT: C 106 GLN cc_start: 0.8545 (mt0) cc_final: 0.7669 (mt0) REVERT: C 107 GLU cc_start: 0.8331 (mt-10) cc_final: 0.7973 (mt-10) REVERT: C 111 GLU cc_start: 0.8122 (mt-10) cc_final: 0.7753 (mt-10) REVERT: C 143 LEU cc_start: 0.8548 (mt) cc_final: 0.8324 (mt) REVERT: C 149 ASP cc_start: 0.7528 (t0) cc_final: 0.6935 (p0) REVERT: C 167 LYS cc_start: 0.7958 (tttt) cc_final: 0.7651 (tttp) REVERT: C 185 LYS cc_start: 0.8444 (mttt) cc_final: 0.8007 (mtpp) REVERT: C 187 ILE cc_start: 0.8699 (mt) cc_final: 0.8315 (mm) REVERT: C 196 MET cc_start: 0.8376 (mmm) cc_final: 0.7825 (tpp) REVERT: C 206 LYS cc_start: 0.8930 (ttpt) cc_final: 0.8591 (ttpt) REVERT: C 219 ASP cc_start: 0.8009 (m-30) cc_final: 0.7174 (m-30) REVERT: C 221 ASP cc_start: 0.7913 (m-30) cc_final: 0.7332 (m-30) REVERT: C 224 LYS cc_start: 0.8290 (tttt) cc_final: 0.7885 (tttt) REVERT: C 225 LEU cc_start: 0.8304 (mt) cc_final: 0.8039 (mt) REVERT: C 226 LYS cc_start: 0.8241 (mptt) cc_final: 0.7885 (mptt) REVERT: C 235 ASP cc_start: 0.6526 (m-30) cc_final: 0.6182 (m-30) REVERT: C 245 LYS cc_start: 0.7077 (mmpt) cc_final: 0.6309 (mmtt) REVERT: C 246 LYS cc_start: 0.8015 (mmmt) cc_final: 0.7357 (mmmt) REVERT: C 248 PHE cc_start: 0.8207 (p90) cc_final: 0.7420 (p90) REVERT: C 279 GLU cc_start: 0.7865 (tp30) cc_final: 0.7450 (tp30) REVERT: C 289 ILE cc_start: 0.8246 (mt) cc_final: 0.7958 (mm) REVERT: C 292 MET cc_start: 0.8293 (ptp) cc_final: 0.7823 (ptm) REVERT: C 296 GLU cc_start: 0.7880 (tt0) cc_final: 0.7522 (tt0) REVERT: C 302 ILE cc_start: 0.8907 (mt) cc_final: 0.8699 (mm) REVERT: C 309 MET cc_start: 0.7738 (mtt) cc_final: 0.7396 (mtm) REVERT: C 310 GLN cc_start: 0.8046 (mt0) cc_final: 0.7756 (mt0) REVERT: C 332 ARG cc_start: 0.8015 (tpt-90) cc_final: 0.7539 (tpp80) REVERT: C 337 VAL cc_start: 0.8510 (t) cc_final: 0.8251 (m) REVERT: C 341 THR cc_start: 0.8462 (m) cc_final: 0.7978 (p) REVERT: C 358 TYR cc_start: 0.8465 (t80) cc_final: 0.8249 (t80) REVERT: C 366 ILE cc_start: 0.8432 (tt) cc_final: 0.8044 (tp) REVERT: D 30 ARG cc_start: 0.8191 (ttm170) cc_final: 0.7792 (ttm170) REVERT: D 83 ASN cc_start: 0.8537 (p0) cc_final: 0.8022 (p0) REVERT: D 93 LEU cc_start: 0.8374 (tp) cc_final: 0.7822 (tp) REVERT: D 130 SER cc_start: 0.8923 (m) cc_final: 0.8473 (p) REVERT: E 14 ARG cc_start: 0.7435 (mtp180) cc_final: 0.7195 (mtp180) REVERT: E 18 HIS cc_start: 0.8235 (m-70) cc_final: 0.7499 (m170) REVERT: E 22 LYS cc_start: 0.8674 (mmtp) cc_final: 0.8250 (mmtp) REVERT: E 40 VAL cc_start: 0.8090 (t) cc_final: 0.7871 (t) REVERT: E 44 ASN cc_start: 0.8137 (t0) cc_final: 0.7903 (t0) REVERT: E 46 ARG cc_start: 0.7993 (mtp180) cc_final: 0.7614 (mtp180) REVERT: E 60 LYS cc_start: 0.7944 (mtpp) cc_final: 0.7618 (mtpp) REVERT: E 61 MET cc_start: 0.7709 (mmm) cc_final: 0.7497 (mmm) REVERT: E 76 LYS cc_start: 0.8064 (mtmm) cc_final: 0.7446 (mtmm) REVERT: E 85 GLN cc_start: 0.8302 (mm-40) cc_final: 0.8093 (mm110) REVERT: E 107 LYS cc_start: 0.7748 (pttt) cc_final: 0.7249 (pttm) REVERT: E 113 MET cc_start: 0.7603 (tpt) cc_final: 0.7152 (tpp) REVERT: E 122 LEU cc_start: 0.8378 (tp) cc_final: 0.8166 (tt) REVERT: E 132 GLU cc_start: 0.6638 (tt0) cc_final: 0.6219 (tt0) REVERT: E 168 LYS cc_start: 0.7913 (ttmt) cc_final: 0.7624 (ttmt) REVERT: E 185 VAL cc_start: 0.8136 (t) cc_final: 0.7725 (m) REVERT: E 201 LYS cc_start: 0.7772 (tptm) cc_final: 0.7437 (tptm) REVERT: E 202 ARG cc_start: 0.7565 (ttt-90) cc_final: 0.7325 (ttt90) REVERT: E 219 GLU cc_start: 0.7246 (pt0) cc_final: 0.6892 (pt0) REVERT: E 232 LYS cc_start: 0.8158 (tptt) cc_final: 0.7561 (tptt) REVERT: E 233 GLU cc_start: 0.7194 (tt0) cc_final: 0.6550 (tt0) REVERT: E 242 ASP cc_start: 0.7230 (m-30) cc_final: 0.6825 (m-30) REVERT: E 245 VAL cc_start: 0.8233 (t) cc_final: 0.8018 (m) REVERT: E 260 MET cc_start: 0.7804 (mmm) cc_final: 0.7392 (mmm) REVERT: E 264 MET cc_start: 0.6853 (mtm) cc_final: 0.6118 (mtm) REVERT: E 276 ARG cc_start: 0.8066 (mtt90) cc_final: 0.7567 (mtt90) REVERT: E 280 ASN cc_start: 0.8378 (m-40) cc_final: 0.8005 (m-40) REVERT: E 281 LYS cc_start: 0.8366 (mttt) cc_final: 0.7995 (mttp) REVERT: E 285 LYS cc_start: 0.7961 (ttmm) cc_final: 0.7700 (ttmm) REVERT: E 303 GLU cc_start: 0.6816 (mm-30) cc_final: 0.6543 (mm-30) REVERT: E 327 VAL cc_start: 0.8514 (t) cc_final: 0.8180 (m) REVERT: E 341 THR cc_start: 0.8062 (p) cc_final: 0.7805 (t) REVERT: E 346 SER cc_start: 0.8385 (m) cc_final: 0.8083 (t) REVERT: E 357 ARG cc_start: 0.7832 (mtt90) cc_final: 0.7540 (mtt90) REVERT: E 362 ARG cc_start: 0.7971 (ttt-90) cc_final: 0.7633 (ttp80) REVERT: E 372 LYS cc_start: 0.8640 (mtpt) cc_final: 0.8144 (mttt) REVERT: E 376 LYS cc_start: 0.8562 (tptt) cc_final: 0.8244 (tppp) REVERT: E 382 GLU cc_start: 0.7412 (mt-10) cc_final: 0.7193 (mt-10) REVERT: E 388 GLU cc_start: 0.7442 (tp30) cc_final: 0.6860 (tp30) REVERT: E 393 HIS cc_start: 0.8336 (t70) cc_final: 0.8005 (t-90) REVERT: E 396 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7175 (mt-10) REVERT: E 422 LYS cc_start: 0.8155 (mmtp) cc_final: 0.7720 (mmtp) REVERT: E 431 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7483 (mt-10) REVERT: E 435 GLU cc_start: 0.7936 (tt0) cc_final: 0.7693 (tt0) REVERT: E 439 ASP cc_start: 0.7511 (p0) cc_final: 0.7059 (p0) REVERT: E 455 MET cc_start: 0.0898 (mmm) cc_final: 0.0576 (mmm) REVERT: F 38 GLU cc_start: 0.8185 (mm-30) cc_final: 0.7769 (mm-30) REVERT: F 41 GLN cc_start: 0.8365 (tp40) cc_final: 0.8013 (tp-100) REVERT: F 46 MET cc_start: 0.7683 (mmm) cc_final: 0.7135 (mmm) REVERT: F 67 LYS cc_start: 0.8163 (tttp) cc_final: 0.7879 (ttpp) REVERT: F 83 LYS cc_start: 0.8118 (mtmm) cc_final: 0.7518 (mtmm) REVERT: F 101 THR cc_start: 0.8232 (m) cc_final: 0.7873 (t) REVERT: F 107 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7041 (mt-10) REVERT: F 115 LYS cc_start: 0.7972 (mtmt) cc_final: 0.7678 (mtmm) REVERT: F 117 GLU cc_start: 0.7415 (tp30) cc_final: 0.7042 (tp30) REVERT: F 133 GLU cc_start: 0.6985 (pt0) cc_final: 0.6713 (pt0) REVERT: F 135 THR cc_start: 0.7539 (p) cc_final: 0.7269 (t) REVERT: F 145 ILE cc_start: 0.8303 (tt) cc_final: 0.8032 (tp) REVERT: F 163 LEU cc_start: 0.8038 (mt) cc_final: 0.7570 (mp) REVERT: F 171 ILE cc_start: 0.8800 (mt) cc_final: 0.8477 (pt) REVERT: F 178 MET cc_start: 0.7581 (tpp) cc_final: 0.7321 (tpp) REVERT: F 183 THR cc_start: 0.8154 (m) cc_final: 0.7850 (p) REVERT: F 186 LYS cc_start: 0.8172 (mtpp) cc_final: 0.7879 (mtpp) REVERT: F 191 ASP cc_start: 0.7008 (m-30) cc_final: 0.6490 (m-30) REVERT: F 236 LYS cc_start: 0.8208 (mmtp) cc_final: 0.7778 (mmtp) REVERT: F 238 VAL cc_start: 0.8640 (t) cc_final: 0.8239 (p) REVERT: F 246 GLU cc_start: 0.7604 (mt-10) cc_final: 0.7310 (mt-10) REVERT: F 260 LEU cc_start: 0.8097 (mt) cc_final: 0.7870 (mt) REVERT: F 275 GLN cc_start: 0.8215 (mt0) cc_final: 0.7988 (mt0) REVERT: F 285 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7052 (mt-10) REVERT: F 296 LEU cc_start: 0.8270 (tp) cc_final: 0.7960 (tt) REVERT: F 307 GLU cc_start: 0.7617 (mt-10) cc_final: 0.7139 (mt-10) REVERT: F 326 MET cc_start: 0.7649 (mtt) cc_final: 0.7359 (mtt) REVERT: F 329 ASN cc_start: 0.7677 (p0) cc_final: 0.6893 (p0) REVERT: F 356 ILE cc_start: 0.8426 (mt) cc_final: 0.7994 (tp) REVERT: F 360 THR cc_start: 0.8451 (p) cc_final: 0.8238 (t) REVERT: F 366 ASP cc_start: 0.7092 (m-30) cc_final: 0.6589 (m-30) REVERT: F 369 GLN cc_start: 0.8131 (tp40) cc_final: 0.7907 (tp-100) REVERT: F 379 ASP cc_start: 0.7539 (t0) cc_final: 0.7281 (t0) REVERT: F 380 VAL cc_start: 0.8476 (t) cc_final: 0.8100 (p) REVERT: F 384 GLU cc_start: 0.7093 (mm-30) cc_final: 0.6696 (mm-30) REVERT: F 399 LEU cc_start: 0.8299 (tp) cc_final: 0.7969 (tp) REVERT: F 415 LYS cc_start: 0.8519 (tptt) cc_final: 0.8127 (tptt) REVERT: F 419 THR cc_start: 0.8108 (p) cc_final: 0.7682 (t) REVERT: F 422 GLN cc_start: 0.7744 (mm-40) cc_final: 0.7538 (mm110) REVERT: F 425 ASP cc_start: 0.8051 (m-30) cc_final: 0.7747 (m-30) REVERT: F 440 THR cc_start: 0.8172 (m) cc_final: 0.7749 (p) REVERT: F 445 GLU cc_start: 0.7335 (mm-30) cc_final: 0.6882 (mm-30) REVERT: G 22 LYS cc_start: 0.8490 (mmtm) cc_final: 0.8225 (mmtm) REVERT: G 44 ASN cc_start: 0.7684 (t0) cc_final: 0.7308 (t0) REVERT: G 54 GLU cc_start: 0.7608 (mm-30) cc_final: 0.7265 (mm-30) REVERT: G 60 LYS cc_start: 0.8494 (ptmt) cc_final: 0.8117 (ttpp) REVERT: G 100 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7238 (mt-10) REVERT: G 105 GLU cc_start: 0.7300 (mt-10) cc_final: 0.6760 (mt-10) REVERT: G 122 LEU cc_start: 0.7812 (tp) cc_final: 0.7584 (tp) REVERT: G 125 LYS cc_start: 0.8250 (mtmt) cc_final: 0.7624 (ttmm) REVERT: G 128 LYS cc_start: 0.8255 (tttt) cc_final: 0.7714 (tttt) REVERT: G 129 GLU cc_start: 0.7305 (tt0) cc_final: 0.6398 (tt0) REVERT: G 134 GLU cc_start: 0.7841 (tt0) cc_final: 0.7355 (tt0) REVERT: G 139 THR cc_start: 0.8038 (m) cc_final: 0.7628 (p) REVERT: G 158 ILE cc_start: 0.8770 (mt) cc_final: 0.8398 (mp) REVERT: G 162 LYS cc_start: 0.7976 (ttmt) cc_final: 0.7625 (tmmt) REVERT: G 176 ILE cc_start: 0.8656 (mt) cc_final: 0.8243 (mp) REVERT: G 208 THR cc_start: 0.8358 (p) cc_final: 0.7907 (p) REVERT: G 215 LEU cc_start: 0.7796 (tp) cc_final: 0.7324 (tp) REVERT: G 218 GLU cc_start: 0.6837 (mm-30) cc_final: 0.6428 (mm-30) REVERT: G 225 LYS cc_start: 0.8298 (mmpt) cc_final: 0.7731 (mmpt) REVERT: G 233 GLU cc_start: 0.7244 (tt0) cc_final: 0.6800 (tt0) REVERT: G 234 ILE cc_start: 0.8473 (mt) cc_final: 0.8134 (mm) REVERT: G 242 ASP cc_start: 0.6734 (m-30) cc_final: 0.6170 (m-30) REVERT: G 244 ASP cc_start: 0.7301 (m-30) cc_final: 0.6706 (m-30) REVERT: G 254 GLN cc_start: 0.7423 (mm-40) cc_final: 0.6990 (mm-40) REVERT: G 258 SER cc_start: 0.8323 (m) cc_final: 0.7882 (p) REVERT: G 260 MET cc_start: 0.7513 (mmt) cc_final: 0.7289 (mmt) REVERT: G 262 GLN cc_start: 0.7568 (mt0) cc_final: 0.7328 (mt0) REVERT: G 265 LYS cc_start: 0.8238 (ttpt) cc_final: 0.7977 (ttpp) REVERT: G 267 LYS cc_start: 0.8005 (tttp) cc_final: 0.7454 (tttp) REVERT: G 281 LYS cc_start: 0.8245 (mtpp) cc_final: 0.7896 (mttp) REVERT: G 282 VAL cc_start: 0.8308 (t) cc_final: 0.8005 (p) REVERT: G 284 ASN cc_start: 0.8050 (m-40) cc_final: 0.7842 (m-40) REVERT: G 285 LYS cc_start: 0.8255 (ttpp) cc_final: 0.7611 (mtpp) REVERT: G 286 TYR cc_start: 0.8408 (m-10) cc_final: 0.8140 (m-10) REVERT: G 289 GLN cc_start: 0.8075 (mt0) cc_final: 0.7820 (mt0) REVERT: G 306 MET cc_start: 0.7923 (mmp) cc_final: 0.7700 (mmm) REVERT: G 327 VAL cc_start: 0.8400 (t) cc_final: 0.8132 (m) REVERT: G 332 ASN cc_start: 0.8078 (p0) cc_final: 0.7596 (p0) REVERT: G 357 ARG cc_start: 0.8273 (mtt90) cc_final: 0.8064 (mtt-85) REVERT: G 371 MET cc_start: 0.7915 (mtm) cc_final: 0.7388 (mtp) REVERT: G 389 GLU cc_start: 0.7547 (pt0) cc_final: 0.7296 (pt0) REVERT: G 392 ASN cc_start: 0.8009 (m-40) cc_final: 0.7327 (m-40) REVERT: G 397 ILE cc_start: 0.8396 (mt) cc_final: 0.8012 (mm) REVERT: G 426 GLU cc_start: 0.6972 (pt0) cc_final: 0.6047 (mp0) REVERT: G 427 LYS cc_start: 0.8302 (tttp) cc_final: 0.8021 (tttm) REVERT: G 429 HIS cc_start: 0.8116 (m170) cc_final: 0.7239 (m90) REVERT: G 431 GLU cc_start: 0.7643 (mt-10) cc_final: 0.7291 (mt-10) REVERT: G 432 GLU cc_start: 0.7313 (tt0) cc_final: 0.7096 (tt0) REVERT: G 441 LYS cc_start: 0.8239 (mttt) cc_final: 0.8029 (mttt) REVERT: G 445 LYS cc_start: 0.8353 (mttm) cc_final: 0.7996 (mttm) REVERT: G 446 ILE cc_start: 0.8165 (mt) cc_final: 0.7938 (mm) REVERT: G 455 MET cc_start: 0.3184 (mmm) cc_final: 0.2857 (mmm) REVERT: H 18 ARG cc_start: 0.7649 (mtp85) cc_final: 0.6805 (mtp85) REVERT: H 22 ILE cc_start: 0.8155 (mt) cc_final: 0.7802 (mm) REVERT: H 41 GLN cc_start: 0.8688 (tp40) cc_final: 0.8386 (tp40) REVERT: H 61 GLU cc_start: 0.7762 (mm-30) cc_final: 0.7529 (mm-30) REVERT: H 67 LYS cc_start: 0.8419 (mttt) cc_final: 0.7894 (ttmm) REVERT: H 75 ILE cc_start: 0.8560 (mt) cc_final: 0.8323 (mm) REVERT: H 88 MET cc_start: 0.8007 (mmp) cc_final: 0.7637 (mmm) REVERT: H 92 GLN cc_start: 0.8184 (mm-40) cc_final: 0.7980 (mm-40) REVERT: H 107 GLU cc_start: 0.7192 (mt-10) cc_final: 0.6842 (mt-10) REVERT: H 133 GLU cc_start: 0.7145 (tt0) cc_final: 0.6756 (tt0) REVERT: H 161 LEU cc_start: 0.8238 (tp) cc_final: 0.7965 (tt) REVERT: H 171 ILE cc_start: 0.8512 (tt) cc_final: 0.7874 (pt) REVERT: H 186 LYS cc_start: 0.7933 (ttpt) cc_final: 0.7679 (ttpt) REVERT: H 187 VAL cc_start: 0.8455 (t) cc_final: 0.8131 (m) REVERT: H 191 ASP cc_start: 0.7580 (m-30) cc_final: 0.7182 (m-30) REVERT: H 195 ILE cc_start: 0.8195 (mt) cc_final: 0.7650 (tp) REVERT: H 201 LYS cc_start: 0.8143 (ptmt) cc_final: 0.7835 (ptmt) REVERT: H 204 LYS cc_start: 0.8078 (mtpt) cc_final: 0.7842 (mtpt) REVERT: H 233 GLN cc_start: 0.7392 (mt0) cc_final: 0.6999 (mt0) REVERT: H 236 LYS cc_start: 0.7999 (ttmt) cc_final: 0.7540 (ttmt) REVERT: H 240 HIS cc_start: 0.8458 (t70) cc_final: 0.8254 (t-170) REVERT: H 248 ASP cc_start: 0.7101 (m-30) cc_final: 0.6699 (m-30) REVERT: H 267 GLU cc_start: 0.7100 (mt-10) cc_final: 0.6727 (mt-10) REVERT: H 275 GLN cc_start: 0.7399 (mm110) cc_final: 0.6891 (mm110) REVERT: H 299 ASP cc_start: 0.7838 (t0) cc_final: 0.7591 (t0) REVERT: H 300 GLU cc_start: 0.7197 (mt-10) cc_final: 0.6994 (mp0) REVERT: H 303 MET cc_start: 0.7859 (mmp) cc_final: 0.7527 (mmm) REVERT: H 329 ASN cc_start: 0.7904 (p0) cc_final: 0.7660 (p0) REVERT: H 336 ARG cc_start: 0.8180 (mtp180) cc_final: 0.7585 (mtp180) REVERT: H 349 ASP cc_start: 0.7970 (p0) cc_final: 0.7689 (p0) REVERT: H 352 ASP cc_start: 0.7804 (m-30) cc_final: 0.7503 (m-30) REVERT: H 364 GLU cc_start: 0.7342 (tt0) cc_final: 0.6989 (tt0) REVERT: H 367 THR cc_start: 0.7842 (m) cc_final: 0.7634 (p) REVERT: H 368 LYS cc_start: 0.8190 (ttmt) cc_final: 0.7739 (mtpp) REVERT: H 371 LEU cc_start: 0.8344 (mt) cc_final: 0.7702 (mm) REVERT: H 387 TYR cc_start: 0.8564 (m-80) cc_final: 0.8205 (m-80) REVERT: H 393 ILE cc_start: 0.8140 (mt) cc_final: 0.7616 (mm) REVERT: H 413 CYS cc_start: 0.8355 (t) cc_final: 0.8078 (t) REVERT: H 415 LYS cc_start: 0.8525 (tptt) cc_final: 0.8202 (tptm) REVERT: H 417 LYS cc_start: 0.8421 (mtmt) cc_final: 0.8181 (mtmt) REVERT: H 422 GLN cc_start: 0.7893 (mm-40) cc_final: 0.7513 (mm110) REVERT: H 435 ASP cc_start: 0.7653 (p0) cc_final: 0.7391 (p0) REVERT: H 446 TYR cc_start: 0.7014 (m-80) cc_final: 0.6602 (m-80) REVERT: I 17 SER cc_start: 0.8203 (m) cc_final: 0.7702 (t) REVERT: I 21 VAL cc_start: 0.8325 (t) cc_final: 0.8055 (m) REVERT: I 31 LEU cc_start: 0.7652 (mt) cc_final: 0.7348 (mt) REVERT: I 44 ASN cc_start: 0.7821 (t0) cc_final: 0.7321 (t0) REVERT: I 46 ARG cc_start: 0.8360 (mtp180) cc_final: 0.7839 (mtp180) REVERT: I 49 CYS cc_start: 0.8169 (m) cc_final: 0.7818 (m) REVERT: I 79 LEU cc_start: 0.8310 (mt) cc_final: 0.8077 (mm) REVERT: I 81 LEU cc_start: 0.8210 (mt) cc_final: 0.8005 (mm) REVERT: I 89 SER cc_start: 0.8046 (m) cc_final: 0.7832 (p) REVERT: I 108 LYS cc_start: 0.7710 (mtmt) cc_final: 0.7431 (mttp) REVERT: I 124 ILE cc_start: 0.8312 (mt) cc_final: 0.7902 (tp) REVERT: I 137 GLU cc_start: 0.7510 (tt0) cc_final: 0.7001 (tt0) REVERT: I 139 THR cc_start: 0.8627 (m) cc_final: 0.8076 (p) REVERT: I 141 CYS cc_start: 0.8031 (m) cc_final: 0.7650 (t) REVERT: I 162 LYS cc_start: 0.8765 (ttmt) cc_final: 0.8377 (ttpp) REVERT: I 169 GLN cc_start: 0.7778 (mm110) cc_final: 0.7265 (mm-40) REVERT: I 173 ASP cc_start: 0.8234 (t70) cc_final: 0.8001 (t70) REVERT: I 175 SER cc_start: 0.8405 (m) cc_final: 0.7808 (p) REVERT: I 179 SER cc_start: 0.8509 (m) cc_final: 0.8003 (p) REVERT: I 183 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7339 (mm-30) REVERT: I 184 ARG cc_start: 0.7532 (mtt180) cc_final: 0.7199 (mtt180) REVERT: I 185 VAL cc_start: 0.8750 (t) cc_final: 0.8407 (p) REVERT: I 192 TYR cc_start: 0.7822 (p90) cc_final: 0.7604 (p90) REVERT: I 194 GLU cc_start: 0.7230 (mt-10) cc_final: 0.6967 (mt-10) REVERT: I 205 ARG cc_start: 0.7487 (tpt170) cc_final: 0.6642 (mmm160) REVERT: I 216 GLU cc_start: 0.7391 (tt0) cc_final: 0.7122 (tt0) REVERT: I 219 GLU cc_start: 0.7426 (tp30) cc_final: 0.6783 (tp30) REVERT: I 225 LYS cc_start: 0.7773 (mtpt) cc_final: 0.7461 (mtpt) REVERT: I 232 LYS cc_start: 0.8156 (tttp) cc_final: 0.7547 (ttpt) REVERT: I 236 GLN cc_start: 0.7429 (tt0) cc_final: 0.7011 (tt0) REVERT: I 259 MET cc_start: 0.8158 (mtp) cc_final: 0.7942 (mtp) REVERT: I 260 MET cc_start: 0.7424 (mtp) cc_final: 0.7187 (mtp) REVERT: I 267 LYS cc_start: 0.8198 (ttpp) cc_final: 0.7960 (ttpp) REVERT: I 268 LYS cc_start: 0.8034 (mtmt) cc_final: 0.7461 (mtmt) REVERT: I 274 LYS cc_start: 0.8492 (tptt) cc_final: 0.8229 (tppt) REVERT: I 275 LEU cc_start: 0.8391 (tp) cc_final: 0.8113 (tp) REVERT: I 278 GLU cc_start: 0.7893 (mm-30) cc_final: 0.7404 (mm-30) REVERT: I 281 LYS cc_start: 0.8249 (mttt) cc_final: 0.7767 (mtpt) REVERT: I 284 ASN cc_start: 0.8089 (m-40) cc_final: 0.6839 (m-40) REVERT: I 285 LYS cc_start: 0.8344 (tttp) cc_final: 0.7806 (ttmm) REVERT: I 288 ASP cc_start: 0.7489 (m-30) cc_final: 0.5987 (m-30) REVERT: I 295 VAL cc_start: 0.8578 (t) cc_final: 0.8131 (m) REVERT: I 302 ASP cc_start: 0.7843 (t0) cc_final: 0.7480 (t0) REVERT: I 306 MET cc_start: 0.8162 (mmm) cc_final: 0.7909 (mmp) REVERT: I 310 GLU cc_start: 0.7407 (mt-10) cc_final: 0.6875 (mt-10) REVERT: I 314 TYR cc_start: 0.8388 (t80) cc_final: 0.7984 (t80) REVERT: I 323 ILE cc_start: 0.8333 (mt) cc_final: 0.8106 (pt) REVERT: I 327 VAL cc_start: 0.8329 (t) cc_final: 0.7985 (p) REVERT: I 353 ASP cc_start: 0.7353 (m-30) cc_final: 0.7092 (m-30) REVERT: I 357 ARG cc_start: 0.7931 (mtt90) cc_final: 0.7542 (mtt-85) REVERT: I 359 MET cc_start: 0.7448 (mtm) cc_final: 0.7064 (mtm) REVERT: I 362 ARG cc_start: 0.7869 (ttp80) cc_final: 0.7133 (ptm-80) REVERT: I 373 GLN cc_start: 0.8382 (mt0) cc_final: 0.8168 (mt0) REVERT: I 378 ARG cc_start: 0.8383 (mmm160) cc_final: 0.8081 (mmm160) REVERT: I 391 LEU cc_start: 0.8569 (tp) cc_final: 0.8354 (tp) REVERT: I 396 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7423 (mt-10) REVERT: I 400 LYS cc_start: 0.8222 (mtpp) cc_final: 0.8019 (ttmm) REVERT: I 427 LYS cc_start: 0.8230 (tttt) cc_final: 0.7626 (mtpp) REVERT: I 436 LEU cc_start: 0.8239 (mt) cc_final: 0.7871 (mm) REVERT: J 17 THR cc_start: 0.8195 (m) cc_final: 0.7806 (p) REVERT: J 18 ARG cc_start: 0.7830 (mtp85) cc_final: 0.7408 (mtp85) REVERT: J 29 ARG cc_start: 0.7623 (mpt180) cc_final: 0.6911 (mpt180) REVERT: J 60 LEU cc_start: 0.8153 (mt) cc_final: 0.7854 (tp) REVERT: J 107 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7382 (mt-10) REVERT: J 113 MET cc_start: 0.8059 (ptt) cc_final: 0.7711 (ptp) REVERT: J 136 GLU cc_start: 0.7349 (mt-10) cc_final: 0.6936 (mt-10) REVERT: J 142 VAL cc_start: 0.8491 (t) cc_final: 0.8096 (m) REVERT: J 144 GLU cc_start: 0.7487 (tt0) cc_final: 0.7145 (tt0) REVERT: J 173 ASP cc_start: 0.6920 (t0) cc_final: 0.6646 (t0) REVERT: J 174 LEU cc_start: 0.7691 (mt) cc_final: 0.7268 (mt) REVERT: J 178 MET cc_start: 0.7983 (tpp) cc_final: 0.7217 (tpp) REVERT: J 179 ILE cc_start: 0.8457 (mt) cc_final: 0.8166 (mm) REVERT: J 180 GLU cc_start: 0.7892 (mt-10) cc_final: 0.7538 (mt-10) REVERT: J 201 LYS cc_start: 0.8206 (tptm) cc_final: 0.7606 (tptm) REVERT: J 204 LYS cc_start: 0.7547 (mtmm) cc_final: 0.7344 (mtmm) REVERT: J 232 LEU cc_start: 0.8176 (tp) cc_final: 0.7975 (tp) REVERT: J 235 ARG cc_start: 0.6873 (mtp180) cc_final: 0.6586 (mtp180) REVERT: J 248 ASP cc_start: 0.6991 (m-30) cc_final: 0.6633 (m-30) REVERT: J 251 ASN cc_start: 0.8168 (m-40) cc_final: 0.7930 (m110) REVERT: J 270 SER cc_start: 0.8162 (p) cc_final: 0.7925 (t) REVERT: J 279 LYS cc_start: 0.8557 (tppt) cc_final: 0.8091 (tppp) REVERT: J 282 GLU cc_start: 0.7660 (tt0) cc_final: 0.7287 (tt0) REVERT: J 285 GLU cc_start: 0.7327 (mm-30) cc_final: 0.6693 (mm-30) REVERT: J 286 GLU cc_start: 0.7383 (mt-10) cc_final: 0.7168 (mt-10) REVERT: J 288 LYS cc_start: 0.8796 (mttm) cc_final: 0.8429 (mtmm) REVERT: J 308 SER cc_start: 0.8383 (m) cc_final: 0.8142 (p) REVERT: J 311 PHE cc_start: 0.8419 (t80) cc_final: 0.8136 (t80) REVERT: J 319 ASP cc_start: 0.7998 (p0) cc_final: 0.7709 (p0) REVERT: J 320 MET cc_start: 0.7952 (mmt) cc_final: 0.7666 (mmp) REVERT: J 332 ILE cc_start: 0.8385 (mt) cc_final: 0.8134 (mm) REVERT: J 341 GLN cc_start: 0.7431 (mm-40) cc_final: 0.6824 (mm-40) REVERT: J 353 ARG cc_start: 0.7835 (mtt-85) cc_final: 0.7515 (mtt90) REVERT: J 357 VAL cc_start: 0.8437 (t) cc_final: 0.8178 (m) REVERT: J 365 LYS cc_start: 0.7840 (ttpp) cc_final: 0.7555 (ttpp) REVERT: J 395 LEU cc_start: 0.8772 (mt) cc_final: 0.8558 (mm) REVERT: J 396 GLU cc_start: 0.7720 (mt-10) cc_final: 0.7214 (mt-10) REVERT: J 410 SER cc_start: 0.8439 (t) cc_final: 0.8031 (p) REVERT: J 417 LYS cc_start: 0.8232 (mmtm) cc_final: 0.7968 (mmtm) REVERT: J 422 GLN cc_start: 0.8106 (mm-40) cc_final: 0.7562 (mm-40) REVERT: J 427 LYS cc_start: 0.8495 (mttm) cc_final: 0.8111 (mmtt) REVERT: J 437 SER cc_start: 0.7785 (t) cc_final: 0.7483 (m) REVERT: J 442 TYR cc_start: 0.7716 (m-80) cc_final: 0.7116 (m-80) REVERT: J 443 MET cc_start: 0.7907 (ttp) cc_final: 0.7610 (ttm) REVERT: P 238 MET cc_start: 0.5511 (ttm) cc_final: 0.5085 (ttm) REVERT: P 251 PHE cc_start: 0.8386 (t80) cc_final: 0.7984 (t80) REVERT: P 285 GLN cc_start: 0.8087 (mt0) cc_final: 0.7843 (mt0) REVERT: Q 17 ARG cc_start: 0.7672 (ttp-170) cc_final: 0.7180 (ttp80) REVERT: Q 33 LEU cc_start: 0.8846 (mt) cc_final: 0.7745 (mt) REVERT: Q 55 LEU cc_start: 0.8977 (mt) cc_final: 0.8753 (mt) REVERT: Q 63 LEU cc_start: 0.8567 (mt) cc_final: 0.8263 (mt) REVERT: Q 65 LEU cc_start: 0.8481 (mt) cc_final: 0.8205 (mt) REVERT: Q 79 ILE cc_start: 0.7891 (pt) cc_final: 0.7419 (pt) REVERT: Q 81 ARG cc_start: 0.8088 (tpt170) cc_final: 0.7214 (tpt170) REVERT: Q 83 LEU cc_start: 0.8446 (mt) cc_final: 0.8120 (mt) REVERT: Q 88 ARG cc_start: 0.7769 (mmt180) cc_final: 0.7474 (mmt180) REVERT: Q 99 ARG cc_start: 0.7329 (mtp85) cc_final: 0.7007 (mtp85) REVERT: R 42 TYR cc_start: 0.7185 (t80) cc_final: 0.6929 (t80) REVERT: R 59 MET cc_start: 0.8677 (tpp) cc_final: 0.8369 (tpp) REVERT: R 67 ASN cc_start: 0.7954 (m110) cc_final: 0.7519 (m110) REVERT: R 91 SER cc_start: 0.9066 (p) cc_final: 0.8683 (t) REVERT: R 94 ILE cc_start: 0.8580 (mm) cc_final: 0.8313 (mm) REVERT: R 95 GLN cc_start: 0.8392 (tt0) cc_final: 0.7852 (tt0) REVERT: R 109 HIS cc_start: 0.8224 (m-70) cc_final: 0.7712 (m-70) REVERT: R 113 GLU cc_start: 0.8535 (mm-30) cc_final: 0.7389 (tp30) REVERT: R 116 LYS cc_start: 0.8714 (ttpp) cc_final: 0.8201 (ttpp) REVERT: R 120 LYS cc_start: 0.8570 (tttp) cc_final: 0.8197 (tttp) REVERT: S 20 ARG cc_start: 0.7801 (mtt-85) cc_final: 0.7491 (mtt-85) REVERT: S 33 LEU cc_start: 0.8656 (mt) cc_final: 0.8342 (mt) REVERT: S 50 TYR cc_start: 0.8215 (t80) cc_final: 0.7905 (t80) REVERT: S 54 VAL cc_start: 0.9077 (t) cc_final: 0.8756 (p) REVERT: S 58 LEU cc_start: 0.8552 (mt) cc_final: 0.8308 (mt) REVERT: S 61 GLU cc_start: 0.7445 (mm-30) cc_final: 0.7091 (mm-30) REVERT: S 64 GLU cc_start: 0.8128 (tt0) cc_final: 0.7705 (tt0) REVERT: S 65 LEU cc_start: 0.9207 (mt) cc_final: 0.8957 (mm) REVERT: S 68 ASN cc_start: 0.8580 (m-40) cc_final: 0.8219 (m-40) REVERT: S 71 ARG cc_start: 0.7988 (ttm-80) cc_final: 0.7657 (ttm-80) REVERT: S 74 LYS cc_start: 0.8809 (mtmt) cc_final: 0.8573 (mtmt) REVERT: S 77 ARG cc_start: 0.7887 (mtm-85) cc_final: 0.7487 (mtm180) REVERT: S 79 ILE cc_start: 0.8433 (pt) cc_final: 0.8104 (pt) REVERT: S 81 ARG cc_start: 0.8468 (tpt170) cc_final: 0.8195 (tpp80) REVERT: S 82 HIS cc_start: 0.8294 (m170) cc_final: 0.7945 (m90) REVERT: S 84 GLN cc_start: 0.8565 (tp40) cc_final: 0.8061 (tp40) REVERT: S 93 LEU cc_start: 0.8929 (mt) cc_final: 0.8444 (mm) REVERT: S 102 ILE cc_start: 0.8513 (mt) cc_final: 0.8167 (mt) REVERT: S 108 LEU cc_start: 0.8854 (mt) cc_final: 0.8651 (mt) REVERT: T 40 TYR cc_start: 0.7935 (m-80) cc_final: 0.7516 (m-80) REVERT: T 41 VAL cc_start: 0.8512 (t) cc_final: 0.8158 (p) REVERT: T 43 LYS cc_start: 0.8681 (mttt) cc_final: 0.8402 (mtmm) REVERT: T 44 VAL cc_start: 0.8910 (t) cc_final: 0.8689 (p) REVERT: T 63 ASN cc_start: 0.7953 (t0) cc_final: 0.7579 (t0) REVERT: T 65 PHE cc_start: 0.8745 (t80) cc_final: 0.8454 (t80) REVERT: T 67 ASN cc_start: 0.8617 (m-40) cc_final: 0.8385 (m-40) REVERT: T 85 LYS cc_start: 0.8688 (mttm) cc_final: 0.8447 (mttm) REVERT: T 100 LEU cc_start: 0.8825 (mt) cc_final: 0.8589 (mt) REVERT: T 101 LEU cc_start: 0.8246 (mm) cc_final: 0.7914 (mm) REVERT: T 120 LYS cc_start: 0.8412 (tttp) cc_final: 0.8129 (mtpp) REVERT: U 65 LEU cc_start: 0.8408 (mt) cc_final: 0.8053 (mt) REVERT: U 90 MET cc_start: 0.7907 (mmm) cc_final: 0.7562 (mmm) REVERT: U 92 LEU cc_start: 0.8913 (mt) cc_final: 0.8669 (mm) REVERT: U 94 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7411 (mm-30) REVERT: U 99 TYR cc_start: 0.8365 (t80) cc_final: 0.7897 (t80) REVERT: U 122 LYS cc_start: 0.9040 (ptpt) cc_final: 0.8584 (ptpt) REVERT: U 125 GLN cc_start: 0.8542 (mt0) cc_final: 0.8213 (mp10) REVERT: V 31 LYS cc_start: 0.8793 (tttt) cc_final: 0.8523 (ttmm) REVERT: V 66 ILE cc_start: 0.9011 (mt) cc_final: 0.8698 (mm) REVERT: V 67 ARG cc_start: 0.8330 (ttm-80) cc_final: 0.7584 (ttp-110) REVERT: V 70 VAL cc_start: 0.8739 (t) cc_final: 0.8457 (m) REVERT: V 73 THR cc_start: 0.8638 (m) cc_final: 0.8256 (p) REVERT: W 52 ARG cc_start: 0.8356 (mtm-85) cc_final: 0.7805 (mtm-85) REVERT: W 53 ARG cc_start: 0.8072 (ttp-110) cc_final: 0.7683 (ttp-110) REVERT: W 58 THR cc_start: 0.8666 (p) cc_final: 0.8371 (t) REVERT: W 61 LEU cc_start: 0.8378 (mt) cc_final: 0.8108 (mt) REVERT: W 65 LEU cc_start: 0.8066 (tp) cc_final: 0.7819 (tp) REVERT: W 68 GLN cc_start: 0.8463 (tt0) cc_final: 0.8064 (tt0) REVERT: W 78 PHE cc_start: 0.8233 (m-80) cc_final: 0.7363 (m-10) REVERT: W 90 MET cc_start: 0.8004 (mmm) cc_final: 0.7420 (mmm) REVERT: W 93 GLN cc_start: 0.8247 (tt0) cc_final: 0.7462 (tt0) REVERT: W 97 GLU cc_start: 0.8142 (mt-10) cc_final: 0.7688 (mt-10) REVERT: W 99 TYR cc_start: 0.8814 (t80) cc_final: 0.8402 (t80) REVERT: W 107 THR cc_start: 0.8568 (m) cc_final: 0.8319 (p) REVERT: W 108 ASN cc_start: 0.8351 (t0) cc_final: 0.7971 (t0) REVERT: W 122 LYS cc_start: 0.8564 (ptpt) cc_final: 0.8361 (mtmm) REVERT: W 128 ARG cc_start: 0.8233 (mtp180) cc_final: 0.7711 (mtp85) REVERT: X 25 ASN cc_start: 0.8870 (m110) cc_final: 0.8491 (m110) REVERT: X 27 GLN cc_start: 0.8303 (mm110) cc_final: 0.7998 (mm110) REVERT: X 31 LYS cc_start: 0.8120 (ttpt) cc_final: 0.7834 (ttpt) REVERT: X 44 LYS cc_start: 0.8542 (tttt) cc_final: 0.7989 (tttt) REVERT: X 52 GLU cc_start: 0.7658 (mm-30) cc_final: 0.7264 (mm-30) REVERT: X 55 ARG cc_start: 0.8465 (mtt180) cc_final: 0.8107 (mtt90) REVERT: X 57 VAL cc_start: 0.8704 (t) cc_final: 0.8397 (p) REVERT: X 58 LEU cc_start: 0.8880 (tp) cc_final: 0.8413 (tp) REVERT: X 67 ARG cc_start: 0.8039 (ttm110) cc_final: 0.7506 (ttm110) REVERT: X 75 HIS cc_start: 0.8186 (t70) cc_final: 0.7739 (t70) REVERT: X 88 TYR cc_start: 0.7780 (m-10) cc_final: 0.7576 (m-10) outliers start: 0 outliers final: 0 residues processed: 1893 average time/residue: 0.2892 time to fit residues: 852.2353 Evaluate side-chains 1698 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1698 time to evaluate : 1.518 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 432 optimal weight: 0.0070 chunk 197 optimal weight: 0.0770 chunk 388 optimal weight: 0.7980 chunk 455 optimal weight: 0.8980 chunk 215 optimal weight: 1.9990 chunk 20 optimal weight: 2.9990 chunk 132 optimal weight: 0.5980 chunk 261 optimal weight: 0.9990 chunk 248 optimal weight: 0.7980 chunk 207 optimal weight: 0.8980 chunk 470 optimal weight: 10.0000 overall best weight: 0.4556 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A2003 GLN A2067 GLN ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 19 HIS C 29 GLN C 110 ASN E 203 GLN E 229 HIS E 241 HIS E 247 ASN ** E 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 289 GLN ** E 316 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 420 ASN F 92 GLN ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 245 HIS H 251 ASN ** H 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 42 GLN I 115 ASN I 247 ASN I 289 GLN I 348 HIS I 380 GLN I 393 HIS I 408 GLN ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN P 264 HIS P 283 HIS ** Q 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 84 ASN U 39 HIS W 55 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.123158 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.100912 restraints weight = 80445.525| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.104256 restraints weight = 35875.260| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3350 r_free = 0.3350 target = 0.106399 restraints weight = 20104.019| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.107803 restraints weight = 13298.125| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3385 r_free = 0.3385 target = 0.108698 restraints weight = 9992.220| |-----------------------------------------------------------------------------| r_work (final): 0.3372 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7418 moved from start: 0.1581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 44653 Z= 0.140 Angle : 0.595 12.370 61368 Z= 0.319 Chirality : 0.044 0.304 6975 Planarity : 0.005 0.171 6958 Dihedral : 20.987 174.918 8137 Min Nonbonded Distance : 1.895 Molprobity Statistics. All-atom Clashscore : 7.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.84 % Favored : 98.16 % Rotamer: Outliers : 1.62 % Allowed : 10.00 % Favored : 88.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.92 (0.12), residues: 4739 helix: 2.04 (0.11), residues: 2384 sheet: 0.74 (0.19), residues: 675 loop : 0.52 (0.15), residues: 1680 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG F 235 TYR 0.031 0.002 TYR U 41 PHE 0.018 0.001 PHE A 693 TRP 0.022 0.001 TRP C 360 HIS 0.008 0.001 HIS A 670 Details of bonding type rmsd/Z covalent geometry : bond 0.00269 / 0.14 (44645) covalent geometry : angle 0.59499 / 0.32 (61359) hydrogen bonds : bond 0.04659 / 3.04 ( 2173) hydrogen bonds : angle 4.00769 / 2.92 ( 5985) metal coordination : bond 0.00984 / 0.40 ( 8) metal coordination : angle 1.65524 / 0.81 ( 9) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1763 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 1696 time to evaluate : 1.044 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 631 THR cc_start: 0.8410 (m) cc_final: 0.7574 (p) REVERT: A 632 MET cc_start: 0.7460 (mmm) cc_final: 0.7092 (mmm) REVERT: A 633 TYR cc_start: 0.7659 (t80) cc_final: 0.7393 (t80) REVERT: A 640 ILE cc_start: 0.8540 (mt) cc_final: 0.8276 (mp) REVERT: A 651 ILE cc_start: 0.9163 (mm) cc_final: 0.8916 (mp) REVERT: A 673 ILE cc_start: 0.8704 (mt) cc_final: 0.8262 (tt) REVERT: A 684 MET cc_start: 0.7425 (tpt) cc_final: 0.5929 (tmm) REVERT: A 696 LEU cc_start: 0.8205 (tp) cc_final: 0.7451 (pp) REVERT: A 725 TYR cc_start: 0.8172 (m-80) cc_final: 0.7929 (m-80) REVERT: A 746 ASP cc_start: 0.7078 (t0) cc_final: 0.6844 (t70) REVERT: A 749 GLN cc_start: 0.8158 (pm20) cc_final: 0.7496 (pm20) REVERT: A 750 ASN cc_start: 0.8585 (m-40) cc_final: 0.7776 (m-40) REVERT: A 751 ILE cc_start: 0.9053 (mm) cc_final: 0.8781 (tt) REVERT: A 752 LYS cc_start: 0.8743 (pttp) cc_final: 0.8040 (mtmm) REVERT: A 757 GLN cc_start: 0.7640 (tt0) cc_final: 0.7284 (tt0) REVERT: A 765 PHE cc_start: 0.8131 (m-80) cc_final: 0.7903 (m-80) REVERT: A 766 ASN cc_start: 0.8563 (m-40) cc_final: 0.8147 (p0) REVERT: A 772 LEU cc_start: 0.8688 (mt) cc_final: 0.8255 (mm) REVERT: A 784 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7677 (mt-10) REVERT: A 789 MET cc_start: 0.6998 (mmt) cc_final: 0.6428 (mmt) REVERT: A 836 PHE cc_start: 0.7839 (m-80) cc_final: 0.7393 (m-80) REVERT: A 838 LEU cc_start: 0.8212 (tp) cc_final: 0.7816 (tt) REVERT: A 873 MET cc_start: 0.7708 (mmm) cc_final: 0.7199 (tpt) REVERT: A 906 LEU cc_start: 0.8635 (mt) cc_final: 0.8282 (mt) REVERT: A 931 ARG cc_start: 0.7933 (mtt-85) cc_final: 0.7511 (mtt180) REVERT: A 934 ASP cc_start: 0.7380 (m-30) cc_final: 0.7065 (m-30) REVERT: A 939 GLN cc_start: 0.7687 (mm-40) cc_final: 0.7477 (mm110) REVERT: A 943 MET cc_start: 0.7747 (mmp) cc_final: 0.7539 (mmp) REVERT: A 955 VAL cc_start: 0.8142 (t) cc_final: 0.7768 (p) REVERT: A 959 GLU cc_start: 0.8005 (tt0) cc_final: 0.7562 (tt0) REVERT: A 971 ARG cc_start: 0.7488 (mtt90) cc_final: 0.6929 (mtt-85) REVERT: A 1893 ARG cc_start: 0.8043 (mtt180) cc_final: 0.7590 (mtt90) REVERT: A 1901 LEU cc_start: 0.8631 (mt) cc_final: 0.8374 (mm) REVERT: A 1904 ILE cc_start: 0.8259 (mt) cc_final: 0.7748 (mm) REVERT: A 1905 PHE cc_start: 0.8403 (t80) cc_final: 0.6858 (t80) REVERT: A 1906 GLN cc_start: 0.7931 (mm110) cc_final: 0.7221 (mm-40) REVERT: A 1921 GLU cc_start: 0.7565 (mp0) cc_final: 0.7195 (mp0) REVERT: A 1924 ASP cc_start: 0.7491 (m-30) cc_final: 0.7157 (m-30) REVERT: A 1953 GLU cc_start: 0.6988 (mm-30) cc_final: 0.6749 (mm-30) REVERT: A 1957 ARG cc_start: 0.7696 (mtp180) cc_final: 0.7268 (mtm-85) REVERT: A 1967 ASP cc_start: 0.7732 (OUTLIER) cc_final: 0.7512 (t0) REVERT: A 1969 LEU cc_start: 0.8056 (mt) cc_final: 0.7780 (mp) REVERT: A 1975 ARG cc_start: 0.7870 (mtt90) cc_final: 0.7571 (mtt90) REVERT: A 1983 VAL cc_start: 0.8429 (t) cc_final: 0.8016 (p) REVERT: A 1991 HIS cc_start: 0.6900 (t70) cc_final: 0.6666 (t70) REVERT: A 2007 GLN cc_start: 0.7849 (mt0) cc_final: 0.7450 (mt0) REVERT: A 2010 LEU cc_start: 0.8212 (tp) cc_final: 0.7991 (tp) REVERT: A 2013 GLU cc_start: 0.7591 (tp30) cc_final: 0.6820 (tp30) REVERT: A 2014 LEU cc_start: 0.8354 (mt) cc_final: 0.7982 (mp) REVERT: A 2015 TRP cc_start: 0.8050 (m100) cc_final: 0.7808 (m100) REVERT: A 2022 HIS cc_start: 0.6923 (t70) cc_final: 0.5783 (t70) REVERT: A 2023 ARG cc_start: 0.7851 (mmm160) cc_final: 0.7173 (mmm160) REVERT: A 2026 CYS cc_start: 0.7831 (m) cc_final: 0.6746 (m) REVERT: A 2038 ILE cc_start: 0.8812 (mt) cc_final: 0.8512 (tp) REVERT: A 2051 LEU cc_start: 0.8377 (tp) cc_final: 0.8174 (tp) REVERT: A 2054 GLN cc_start: 0.7364 (tm-30) cc_final: 0.7150 (tm-30) REVERT: A 2079 LEU cc_start: 0.8950 (mt) cc_final: 0.8728 (mm) REVERT: A 2093 THR cc_start: 0.8305 (t) cc_final: 0.8052 (p) REVERT: A 2113 CYS cc_start: 0.8194 (m) cc_final: 0.7966 (m) REVERT: A 2116 LEU cc_start: 0.8614 (mt) cc_final: 0.8387 (mt) REVERT: A 2131 ASP cc_start: 0.7417 (p0) cc_final: 0.7188 (p0) REVERT: A 2134 VAL cc_start: 0.8457 (t) cc_final: 0.8149 (p) REVERT: A 2139 ASP cc_start: 0.6924 (t0) cc_final: 0.6702 (t0) REVERT: A 2144 MET cc_start: 0.7878 (mmt) cc_final: 0.7412 (mmm) REVERT: A 2145 ASP cc_start: 0.7224 (m-30) cc_final: 0.6568 (t0) REVERT: A 2169 GLU cc_start: 0.7758 (mt-10) cc_final: 0.7410 (mt-10) REVERT: A 2173 GLU cc_start: 0.7224 (mt-10) cc_final: 0.6755 (mt-10) REVERT: A 2178 LYS cc_start: 0.8061 (ttmt) cc_final: 0.7846 (tptm) REVERT: A 2179 LYS cc_start: 0.8062 (tppp) cc_final: 0.7381 (tppt) REVERT: A 2188 ASP cc_start: 0.7650 (m-30) cc_final: 0.7361 (m-30) REVERT: B 185 ARG cc_start: 0.7016 (mtp-110) cc_final: 0.6514 (ptm-80) REVERT: B 314 ARG cc_start: 0.7558 (ttp-110) cc_final: 0.7081 (ttp-110) REVERT: C 3 THR cc_start: 0.7542 (OUTLIER) cc_final: 0.7336 (m) REVERT: C 33 LYS cc_start: 0.8491 (mtmm) cc_final: 0.8148 (mtmm) REVERT: C 43 ASN cc_start: 0.8251 (p0) cc_final: 0.7312 (t0) REVERT: C 47 GLU cc_start: 0.8484 (mp0) cc_final: 0.8008 (mp0) REVERT: C 54 LEU cc_start: 0.8937 (tp) cc_final: 0.8612 (tt) REVERT: C 61 GLN cc_start: 0.8196 (tt0) cc_final: 0.7577 (tt0) REVERT: C 76 ASP cc_start: 0.8150 (m-30) cc_final: 0.7841 (m-30) REVERT: C 82 GLU cc_start: 0.7388 (tp30) cc_final: 0.6849 (tp30) REVERT: C 97 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7788 (mm-30) REVERT: C 107 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7744 (mt-10) REVERT: C 111 GLU cc_start: 0.7904 (mt-10) cc_final: 0.7645 (mt-10) REVERT: C 117 TYR cc_start: 0.6553 (m-80) cc_final: 0.6315 (m-80) REVERT: C 149 ASP cc_start: 0.7197 (t0) cc_final: 0.6314 (p0) REVERT: C 150 SER cc_start: 0.7916 (t) cc_final: 0.7633 (p) REVERT: C 185 LYS cc_start: 0.8486 (mttt) cc_final: 0.8193 (mtmt) REVERT: C 187 ILE cc_start: 0.8759 (mt) cc_final: 0.8503 (mm) REVERT: C 196 MET cc_start: 0.8315 (mmm) cc_final: 0.7718 (tpp) REVERT: C 221 ASP cc_start: 0.7479 (m-30) cc_final: 0.6957 (m-30) REVERT: C 224 LYS cc_start: 0.8246 (tttt) cc_final: 0.7698 (tttt) REVERT: C 225 LEU cc_start: 0.8478 (mt) cc_final: 0.8168 (mt) REVERT: C 226 LYS cc_start: 0.8293 (mptt) cc_final: 0.7997 (mptt) REVERT: C 234 ILE cc_start: 0.8250 (pt) cc_final: 0.7991 (mm) REVERT: C 245 LYS cc_start: 0.7136 (mmpt) cc_final: 0.6503 (mmtm) REVERT: C 246 LYS cc_start: 0.7966 (mmmt) cc_final: 0.7439 (mmmt) REVERT: C 248 PHE cc_start: 0.8144 (p90) cc_final: 0.7466 (p90) REVERT: C 279 GLU cc_start: 0.7883 (tp30) cc_final: 0.7450 (tp30) REVERT: C 289 ILE cc_start: 0.8405 (mt) cc_final: 0.8188 (mm) REVERT: C 292 MET cc_start: 0.8160 (ptp) cc_final: 0.7872 (ptm) REVERT: C 296 GLU cc_start: 0.7415 (tt0) cc_final: 0.7077 (tt0) REVERT: C 302 ILE cc_start: 0.8875 (mt) cc_final: 0.7833 (mm) REVERT: C 332 ARG cc_start: 0.7986 (tpt-90) cc_final: 0.7500 (tpp80) REVERT: C 337 VAL cc_start: 0.8808 (t) cc_final: 0.8518 (m) REVERT: C 366 ILE cc_start: 0.8340 (tt) cc_final: 0.7946 (tp) REVERT: C 382 TYR cc_start: 0.6951 (t80) cc_final: 0.6707 (t80) REVERT: D 30 ARG cc_start: 0.8029 (ttm170) cc_final: 0.7635 (ttm170) REVERT: D 32 LEU cc_start: 0.8836 (mt) cc_final: 0.8511 (mt) REVERT: D 40 PHE cc_start: 0.7263 (t80) cc_final: 0.6868 (t80) REVERT: D 82 LYS cc_start: 0.7865 (mtmm) cc_final: 0.7493 (mtmm) REVERT: D 130 SER cc_start: 0.8913 (m) cc_final: 0.8456 (p) REVERT: D 134 ARG cc_start: 0.8309 (mmm160) cc_final: 0.8036 (mmm160) REVERT: D 146 GLU cc_start: 0.7510 (mt-10) cc_final: 0.7209 (mt-10) REVERT: E 22 LYS cc_start: 0.8684 (mmtp) cc_final: 0.8190 (mmtp) REVERT: E 44 ASN cc_start: 0.8077 (t0) cc_final: 0.7806 (t0) REVERT: E 60 LYS cc_start: 0.7858 (mtpp) cc_final: 0.7611 (mtpp) REVERT: E 76 LYS cc_start: 0.8188 (mtmm) cc_final: 0.7614 (mtmm) REVERT: E 85 GLN cc_start: 0.8215 (mm-40) cc_final: 0.7980 (mm-40) REVERT: E 100 GLU cc_start: 0.7266 (mt-10) cc_final: 0.6738 (mt-10) REVERT: E 107 LYS cc_start: 0.7773 (pttt) cc_final: 0.7341 (pttm) REVERT: E 113 MET cc_start: 0.7611 (tpt) cc_final: 0.7066 (tpp) REVERT: E 132 GLU cc_start: 0.6447 (tt0) cc_final: 0.6084 (tt0) REVERT: E 161 LEU cc_start: 0.8468 (mt) cc_final: 0.8038 (mt) REVERT: E 162 LYS cc_start: 0.8265 (tttt) cc_final: 0.7567 (tptt) REVERT: E 180 LEU cc_start: 0.8797 (mt) cc_final: 0.8514 (mt) REVERT: E 183 GLU cc_start: 0.7398 (mm-30) cc_final: 0.6976 (mm-30) REVERT: E 185 VAL cc_start: 0.8277 (t) cc_final: 0.7876 (m) REVERT: E 202 ARG cc_start: 0.7473 (ttt-90) cc_final: 0.7266 (ttt90) REVERT: E 219 GLU cc_start: 0.7264 (pt0) cc_final: 0.6938 (pt0) REVERT: E 232 LYS cc_start: 0.8214 (tptt) cc_final: 0.7707 (tptt) REVERT: E 233 GLU cc_start: 0.7184 (tt0) cc_final: 0.6662 (tt0) REVERT: E 242 ASP cc_start: 0.7165 (m-30) cc_final: 0.6831 (m-30) REVERT: E 260 MET cc_start: 0.7729 (mmm) cc_final: 0.7337 (mmm) REVERT: E 264 MET cc_start: 0.6740 (mtm) cc_final: 0.6004 (mtm) REVERT: E 270 GLU cc_start: 0.7133 (mt-10) cc_final: 0.6876 (mt-10) REVERT: E 276 ARG cc_start: 0.8061 (mtt90) cc_final: 0.7694 (mtt90) REVERT: E 280 ASN cc_start: 0.8315 (m-40) cc_final: 0.7781 (m-40) REVERT: E 281 LYS cc_start: 0.8373 (mttt) cc_final: 0.7979 (mttp) REVERT: E 286 TYR cc_start: 0.8430 (m-10) cc_final: 0.8108 (m-80) REVERT: E 289 GLN cc_start: 0.8027 (mt0) cc_final: 0.7696 (mt0) REVERT: E 317 ARG cc_start: 0.7154 (ttt180) cc_final: 0.6880 (ttt180) REVERT: E 327 VAL cc_start: 0.8602 (t) cc_final: 0.8242 (m) REVERT: E 341 THR cc_start: 0.8122 (p) cc_final: 0.7879 (t) REVERT: E 346 SER cc_start: 0.8182 (m) cc_final: 0.7908 (t) REVERT: E 357 ARG cc_start: 0.7858 (mtt90) cc_final: 0.7613 (mtt90) REVERT: E 362 ARG cc_start: 0.7937 (ttt-90) cc_final: 0.7462 (tmm-80) REVERT: E 369 GLN cc_start: 0.8321 (mp10) cc_final: 0.7834 (mp10) REVERT: E 372 LYS cc_start: 0.8655 (mtpt) cc_final: 0.8413 (mttt) REVERT: E 376 LYS cc_start: 0.8554 (tptt) cc_final: 0.8220 (tppp) REVERT: E 388 GLU cc_start: 0.7382 (tp30) cc_final: 0.6825 (tp30) REVERT: E 396 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7167 (mt-10) REVERT: E 402 THR cc_start: 0.7944 (m) cc_final: 0.7726 (m) REVERT: E 422 LYS cc_start: 0.8211 (mmtp) cc_final: 0.7815 (mmtp) REVERT: E 439 ASP cc_start: 0.7641 (p0) cc_final: 0.7223 (p0) REVERT: F 18 ARG cc_start: 0.7600 (mmm-85) cc_final: 0.7144 (mmt90) REVERT: F 26 SER cc_start: 0.8167 (m) cc_final: 0.7966 (m) REVERT: F 38 GLU cc_start: 0.8242 (mm-30) cc_final: 0.7930 (mm-30) REVERT: F 41 GLN cc_start: 0.8416 (tp40) cc_final: 0.8036 (tp-100) REVERT: F 46 MET cc_start: 0.7327 (mmm) cc_final: 0.6903 (mmm) REVERT: F 65 GLU cc_start: 0.7157 (tt0) cc_final: 0.6721 (tt0) REVERT: F 67 LYS cc_start: 0.8294 (tttp) cc_final: 0.7820 (ttpp) REVERT: F 83 LYS cc_start: 0.8094 (mtmm) cc_final: 0.7523 (mtmm) REVERT: F 101 THR cc_start: 0.8420 (m) cc_final: 0.7939 (t) REVERT: F 107 GLU cc_start: 0.7613 (mt-10) cc_final: 0.7034 (mt-10) REVERT: F 115 LYS cc_start: 0.8111 (mtmt) cc_final: 0.7797 (mtmm) REVERT: F 117 GLU cc_start: 0.7451 (tp30) cc_final: 0.7094 (tp30) REVERT: F 133 GLU cc_start: 0.6916 (pt0) cc_final: 0.6478 (pt0) REVERT: F 142 VAL cc_start: 0.8651 (t) cc_final: 0.8330 (m) REVERT: F 163 LEU cc_start: 0.7989 (mt) cc_final: 0.7542 (mp) REVERT: F 171 ILE cc_start: 0.8854 (mt) cc_final: 0.8441 (pt) REVERT: F 183 THR cc_start: 0.8226 (m) cc_final: 0.7920 (p) REVERT: F 186 LYS cc_start: 0.8196 (mtpp) cc_final: 0.7895 (mtpp) REVERT: F 191 ASP cc_start: 0.7392 (m-30) cc_final: 0.6967 (m-30) REVERT: F 196 ASP cc_start: 0.7178 (t0) cc_final: 0.6948 (t70) REVERT: F 236 LYS cc_start: 0.8248 (mmtp) cc_final: 0.7999 (mmtp) REVERT: F 238 VAL cc_start: 0.8646 (t) cc_final: 0.8330 (p) REVERT: F 264 ASP cc_start: 0.7502 (t0) cc_final: 0.7233 (t70) REVERT: F 269 LYS cc_start: 0.8184 (mmtp) cc_final: 0.7945 (mmtp) REVERT: F 271 GLU cc_start: 0.7898 (mp0) cc_final: 0.7659 (mp0) REVERT: F 275 GLN cc_start: 0.8260 (mt0) cc_final: 0.8012 (mt0) REVERT: F 276 ILE cc_start: 0.8393 (mt) cc_final: 0.8128 (mt) REVERT: F 285 GLU cc_start: 0.7272 (mt-10) cc_final: 0.6920 (mt-10) REVERT: F 288 LYS cc_start: 0.8179 (tttt) cc_final: 0.7888 (tttt) REVERT: F 296 LEU cc_start: 0.8188 (tp) cc_final: 0.7928 (tt) REVERT: F 307 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7194 (mt-10) REVERT: F 317 GLU cc_start: 0.7327 (mt-10) cc_final: 0.6985 (mt-10) REVERT: F 329 ASN cc_start: 0.7887 (p0) cc_final: 0.7226 (p0) REVERT: F 346 ILE cc_start: 0.7887 (mt) cc_final: 0.7661 (mm) REVERT: F 356 ILE cc_start: 0.8337 (mt) cc_final: 0.7933 (tp) REVERT: F 366 ASP cc_start: 0.7068 (m-30) cc_final: 0.6557 (m-30) REVERT: F 379 ASP cc_start: 0.7488 (t0) cc_final: 0.7215 (t0) REVERT: F 380 VAL cc_start: 0.8511 (t) cc_final: 0.8067 (p) REVERT: F 384 GLU cc_start: 0.7136 (mm-30) cc_final: 0.6784 (mm-30) REVERT: F 399 LEU cc_start: 0.8112 (tp) cc_final: 0.7876 (tp) REVERT: F 415 LYS cc_start: 0.8528 (tptt) cc_final: 0.8195 (tptt) REVERT: F 419 THR cc_start: 0.8097 (p) cc_final: 0.7767 (t) REVERT: F 440 THR cc_start: 0.8320 (m) cc_final: 0.7975 (p) REVERT: F 445 GLU cc_start: 0.7191 (mm-30) cc_final: 0.6771 (mm-30) REVERT: G 22 LYS cc_start: 0.8502 (mmtm) cc_final: 0.8272 (mmtm) REVERT: G 44 ASN cc_start: 0.7658 (t0) cc_final: 0.7329 (t0) REVERT: G 47 GLU cc_start: 0.7129 (mt-10) cc_final: 0.6782 (mt-10) REVERT: G 60 LYS cc_start: 0.8515 (ptmt) cc_final: 0.8046 (ttpp) REVERT: G 64 ARG cc_start: 0.7550 (mmt-90) cc_final: 0.7262 (mmt-90) REVERT: G 76 LYS cc_start: 0.8167 (mtmm) cc_final: 0.7802 (mttp) REVERT: G 90 LYS cc_start: 0.8419 (tttt) cc_final: 0.8088 (tttt) REVERT: G 96 MET cc_start: 0.7418 (ttp) cc_final: 0.7111 (ttm) REVERT: G 100 GLU cc_start: 0.7495 (mt-10) cc_final: 0.7248 (mt-10) REVERT: G 105 GLU cc_start: 0.7235 (mt-10) cc_final: 0.6516 (mt-10) REVERT: G 110 GLU cc_start: 0.7683 (tp30) cc_final: 0.7477 (tp30) REVERT: G 122 LEU cc_start: 0.8114 (tp) cc_final: 0.7905 (tp) REVERT: G 123 ARG cc_start: 0.7243 (ttm170) cc_final: 0.6659 (ttm-80) REVERT: G 125 LYS cc_start: 0.7913 (mtmt) cc_final: 0.7526 (ttmm) REVERT: G 128 LYS cc_start: 0.8364 (tttt) cc_final: 0.7747 (tttt) REVERT: G 131 TYR cc_start: 0.8468 (m-80) cc_final: 0.8048 (m-80) REVERT: G 134 GLU cc_start: 0.7770 (tt0) cc_final: 0.7280 (tt0) REVERT: G 139 THR cc_start: 0.8070 (m) cc_final: 0.7652 (p) REVERT: G 158 ILE cc_start: 0.8772 (mt) cc_final: 0.8431 (mm) REVERT: G 162 LYS cc_start: 0.8076 (ttmt) cc_final: 0.7743 (tmmt) REVERT: G 215 LEU cc_start: 0.7668 (tp) cc_final: 0.7324 (tp) REVERT: G 218 GLU cc_start: 0.6860 (mm-30) cc_final: 0.6446 (mm-30) REVERT: G 223 LEU cc_start: 0.8277 (tp) cc_final: 0.7940 (tt) REVERT: G 225 LYS cc_start: 0.8170 (mmpt) cc_final: 0.7711 (mmpt) REVERT: G 230 LYS cc_start: 0.8189 (mttp) cc_final: 0.7890 (mttp) REVERT: G 231 LYS cc_start: 0.8062 (OUTLIER) cc_final: 0.7647 (ttmt) REVERT: G 233 GLU cc_start: 0.7108 (tt0) cc_final: 0.6898 (tt0) REVERT: G 234 ILE cc_start: 0.8592 (mt) cc_final: 0.8214 (mm) REVERT: G 235 ILE cc_start: 0.8667 (OUTLIER) cc_final: 0.8430 (tp) REVERT: G 237 ASP cc_start: 0.7259 (m-30) cc_final: 0.6564 (m-30) REVERT: G 242 ASP cc_start: 0.6778 (m-30) cc_final: 0.6236 (m-30) REVERT: G 244 ASP cc_start: 0.7076 (m-30) cc_final: 0.6735 (m-30) REVERT: G 254 GLN cc_start: 0.7264 (mm-40) cc_final: 0.6909 (mm-40) REVERT: G 258 SER cc_start: 0.8376 (m) cc_final: 0.7843 (p) REVERT: G 260 MET cc_start: 0.7534 (mmt) cc_final: 0.7306 (mmt) REVERT: G 262 GLN cc_start: 0.7474 (mt0) cc_final: 0.7260 (mt0) REVERT: G 267 LYS cc_start: 0.7992 (tttp) cc_final: 0.7392 (tttp) REVERT: G 281 LYS cc_start: 0.8269 (mtpp) cc_final: 0.7936 (mttp) REVERT: G 282 VAL cc_start: 0.8286 (t) cc_final: 0.8029 (p) REVERT: G 285 LYS cc_start: 0.8140 (ttpp) cc_final: 0.7745 (mtpp) REVERT: G 327 VAL cc_start: 0.8493 (t) cc_final: 0.8209 (m) REVERT: G 332 ASN cc_start: 0.8124 (p0) cc_final: 0.7584 (p0) REVERT: G 362 ARG cc_start: 0.7556 (ttp-110) cc_final: 0.7032 (ttm-80) REVERT: G 369 GLN cc_start: 0.8419 (mp10) cc_final: 0.8194 (mp10) REVERT: G 370 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7810 (mt-10) REVERT: G 392 ASN cc_start: 0.8132 (m-40) cc_final: 0.7479 (m-40) REVERT: G 397 ILE cc_start: 0.8273 (mt) cc_final: 0.7918 (mm) REVERT: G 418 LYS cc_start: 0.8298 (mtpt) cc_final: 0.7803 (ttmm) REVERT: G 428 GLU cc_start: 0.7389 (pm20) cc_final: 0.6943 (pm20) REVERT: G 431 GLU cc_start: 0.7572 (mt-10) cc_final: 0.7074 (mt-10) REVERT: G 432 GLU cc_start: 0.7245 (tt0) cc_final: 0.7034 (tt0) REVERT: G 445 LYS cc_start: 0.8382 (mttm) cc_final: 0.7977 (mttm) REVERT: G 446 ILE cc_start: 0.8310 (mt) cc_final: 0.8055 (mm) REVERT: H 22 ILE cc_start: 0.8187 (mt) cc_final: 0.7894 (mm) REVERT: H 41 GLN cc_start: 0.8733 (tp40) cc_final: 0.8438 (tp40) REVERT: H 61 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7449 (mm-30) REVERT: H 67 LYS cc_start: 0.8380 (mttt) cc_final: 0.7820 (ttmm) REVERT: H 75 ILE cc_start: 0.8647 (mt) cc_final: 0.8345 (mm) REVERT: H 88 MET cc_start: 0.7966 (mmp) cc_final: 0.7747 (mmm) REVERT: H 92 GLN cc_start: 0.8196 (mm-40) cc_final: 0.7993 (mm-40) REVERT: H 107 GLU cc_start: 0.7256 (mt-10) cc_final: 0.6831 (mt-10) REVERT: H 133 GLU cc_start: 0.7067 (tt0) cc_final: 0.6723 (tt0) REVERT: H 136 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6893 (mm-30) REVERT: H 161 LEU cc_start: 0.8258 (tp) cc_final: 0.8014 (tt) REVERT: H 171 ILE cc_start: 0.8349 (tt) cc_final: 0.7808 (pt) REVERT: H 181 SER cc_start: 0.7935 (t) cc_final: 0.7595 (p) REVERT: H 186 LYS cc_start: 0.7949 (ttpt) cc_final: 0.7716 (ttpt) REVERT: H 187 VAL cc_start: 0.8449 (t) cc_final: 0.8176 (m) REVERT: H 191 ASP cc_start: 0.7547 (m-30) cc_final: 0.7095 (m-30) REVERT: H 195 ILE cc_start: 0.8164 (mt) cc_final: 0.7704 (tp) REVERT: H 201 LYS cc_start: 0.8073 (ptmt) cc_final: 0.7677 (ptmt) REVERT: H 204 LYS cc_start: 0.8028 (mtpt) cc_final: 0.7641 (mttt) REVERT: H 234 LYS cc_start: 0.8188 (mtmm) cc_final: 0.7357 (mtmm) REVERT: H 236 LYS cc_start: 0.8116 (ttmt) cc_final: 0.7612 (tmmt) REVERT: H 262 SER cc_start: 0.8343 (p) cc_final: 0.7945 (t) REVERT: H 267 GLU cc_start: 0.7217 (mt-10) cc_final: 0.6993 (mt-10) REVERT: H 275 GLN cc_start: 0.7374 (mm110) cc_final: 0.6844 (mm110) REVERT: H 299 ASP cc_start: 0.7825 (t0) cc_final: 0.7496 (t0) REVERT: H 303 MET cc_start: 0.7749 (mmp) cc_final: 0.7404 (mmm) REVERT: H 336 ARG cc_start: 0.8266 (mtp180) cc_final: 0.7699 (mtp180) REVERT: H 349 ASP cc_start: 0.7988 (p0) cc_final: 0.7707 (p0) REVERT: H 352 ASP cc_start: 0.7597 (m-30) cc_final: 0.7393 (m-30) REVERT: H 364 GLU cc_start: 0.7338 (tt0) cc_final: 0.7040 (tt0) REVERT: H 368 LYS cc_start: 0.8288 (ttmt) cc_final: 0.7822 (mtpp) REVERT: H 371 LEU cc_start: 0.8298 (mt) cc_final: 0.7693 (mm) REVERT: H 378 GLU cc_start: 0.7157 (mt-10) cc_final: 0.6879 (mt-10) REVERT: H 387 TYR cc_start: 0.8513 (m-80) cc_final: 0.8060 (m-80) REVERT: H 393 ILE cc_start: 0.8054 (mt) cc_final: 0.7689 (mm) REVERT: H 414 ARG cc_start: 0.8010 (tpp80) cc_final: 0.7608 (tpp80) REVERT: H 415 LYS cc_start: 0.8469 (tptt) cc_final: 0.8196 (tptm) REVERT: H 417 LYS cc_start: 0.8353 (mtmt) cc_final: 0.8148 (mtmt) REVERT: H 430 TYR cc_start: 0.8198 (t80) cc_final: 0.7918 (t80) REVERT: H 440 THR cc_start: 0.8587 (m) cc_final: 0.8232 (p) REVERT: I 17 SER cc_start: 0.8244 (m) cc_final: 0.7736 (t) REVERT: I 21 VAL cc_start: 0.8353 (t) cc_final: 0.8000 (m) REVERT: I 31 LEU cc_start: 0.7650 (mt) cc_final: 0.7382 (mt) REVERT: I 43 GLU cc_start: 0.7448 (mp0) cc_final: 0.7002 (pm20) REVERT: I 44 ASN cc_start: 0.7778 (t0) cc_final: 0.7531 (t0) REVERT: I 49 CYS cc_start: 0.8195 (m) cc_final: 0.7867 (m) REVERT: I 61 MET cc_start: 0.8186 (mmm) cc_final: 0.7660 (mmm) REVERT: I 79 LEU cc_start: 0.8339 (mt) cc_final: 0.8083 (mm) REVERT: I 81 LEU cc_start: 0.8208 (mt) cc_final: 0.8007 (mm) REVERT: I 108 LYS cc_start: 0.7795 (mtmt) cc_final: 0.7433 (mttp) REVERT: I 110 GLU cc_start: 0.7733 (tp30) cc_final: 0.7049 (tp30) REVERT: I 118 ARG cc_start: 0.7688 (tpp80) cc_final: 0.7455 (ttm-80) REVERT: I 124 ILE cc_start: 0.8262 (mt) cc_final: 0.7875 (tp) REVERT: I 134 GLU cc_start: 0.7702 (tt0) cc_final: 0.7469 (tm-30) REVERT: I 137 GLU cc_start: 0.7531 (tt0) cc_final: 0.7137 (tt0) REVERT: I 139 THR cc_start: 0.8577 (m) cc_final: 0.8037 (p) REVERT: I 141 CYS cc_start: 0.8107 (m) cc_final: 0.7760 (t) REVERT: I 162 LYS cc_start: 0.8795 (ttmt) cc_final: 0.8413 (ttpp) REVERT: I 169 GLN cc_start: 0.7769 (mm110) cc_final: 0.7306 (mm-40) REVERT: I 175 SER cc_start: 0.8310 (m) cc_final: 0.7805 (p) REVERT: I 179 SER cc_start: 0.8528 (m) cc_final: 0.8053 (p) REVERT: I 184 ARG cc_start: 0.7418 (mtt180) cc_final: 0.7142 (mtt180) REVERT: I 185 VAL cc_start: 0.8738 (t) cc_final: 0.8346 (p) REVERT: I 189 ASP cc_start: 0.8189 (m-30) cc_final: 0.7922 (m-30) REVERT: I 194 GLU cc_start: 0.7404 (mt-10) cc_final: 0.7063 (mt-10) REVERT: I 205 ARG cc_start: 0.7655 (tpt170) cc_final: 0.6955 (mmm160) REVERT: I 214 ASP cc_start: 0.7287 (m-30) cc_final: 0.7022 (m-30) REVERT: I 216 GLU cc_start: 0.7342 (tt0) cc_final: 0.7104 (tt0) REVERT: I 232 LYS cc_start: 0.8114 (tttp) cc_final: 0.7654 (ttpt) REVERT: I 236 GLN cc_start: 0.7418 (tt0) cc_final: 0.7181 (tt0) REVERT: I 259 MET cc_start: 0.8060 (mtp) cc_final: 0.7844 (mtp) REVERT: I 260 MET cc_start: 0.7316 (mtp) cc_final: 0.7017 (mtp) REVERT: I 267 LYS cc_start: 0.8299 (ttpp) cc_final: 0.7923 (ttpp) REVERT: I 268 LYS cc_start: 0.8008 (mtmt) cc_final: 0.7471 (mtmt) REVERT: I 274 LYS cc_start: 0.8474 (tptt) cc_final: 0.8254 (tttm) REVERT: I 275 LEU cc_start: 0.8416 (tp) cc_final: 0.8176 (tp) REVERT: I 278 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7344 (mm-30) REVERT: I 280 ASN cc_start: 0.8061 (m-40) cc_final: 0.7678 (m-40) REVERT: I 281 LYS cc_start: 0.8238 (mttt) cc_final: 0.7798 (mtpt) REVERT: I 284 ASN cc_start: 0.8234 (m-40) cc_final: 0.7261 (m110) REVERT: I 285 LYS cc_start: 0.8303 (tttp) cc_final: 0.7747 (ttmm) REVERT: I 288 ASP cc_start: 0.7544 (m-30) cc_final: 0.7088 (m-30) REVERT: I 295 VAL cc_start: 0.8621 (t) cc_final: 0.8232 (m) REVERT: I 302 ASP cc_start: 0.7799 (t0) cc_final: 0.7501 (t0) REVERT: I 310 GLU cc_start: 0.7307 (mt-10) cc_final: 0.6922 (mt-10) REVERT: I 314 TYR cc_start: 0.8393 (t80) cc_final: 0.8009 (t80) REVERT: I 323 ILE cc_start: 0.8396 (mt) cc_final: 0.8191 (pt) REVERT: I 327 VAL cc_start: 0.8343 (t) cc_final: 0.8041 (p) REVERT: I 353 ASP cc_start: 0.7480 (m-30) cc_final: 0.7258 (m-30) REVERT: I 357 ARG cc_start: 0.7890 (mtt90) cc_final: 0.7550 (mtt-85) REVERT: I 359 MET cc_start: 0.7549 (mtm) cc_final: 0.7115 (mtm) REVERT: I 376 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.8066 (mtpt) REVERT: I 396 GLU cc_start: 0.7614 (mt-10) cc_final: 0.7389 (mt-10) REVERT: I 426 GLU cc_start: 0.7530 (mm-30) cc_final: 0.7168 (mm-30) REVERT: I 427 LYS cc_start: 0.8009 (tttt) cc_final: 0.7171 (tptm) REVERT: I 431 GLU cc_start: 0.7603 (mt-10) cc_final: 0.7333 (mt-10) REVERT: I 432 GLU cc_start: 0.7480 (tt0) cc_final: 0.7245 (tp30) REVERT: I 436 LEU cc_start: 0.8259 (mt) cc_final: 0.7888 (mm) REVERT: J 17 THR cc_start: 0.8157 (m) cc_final: 0.7779 (p) REVERT: J 29 ARG cc_start: 0.7634 (mpt180) cc_final: 0.6242 (mpt180) REVERT: J 40 ARG cc_start: 0.7783 (mtt90) cc_final: 0.7460 (mtt90) REVERT: J 71 ARG cc_start: 0.8098 (mmt-90) cc_final: 0.7692 (mmt-90) REVERT: J 83 LYS cc_start: 0.7979 (mtmt) cc_final: 0.7718 (mtmm) REVERT: J 88 MET cc_start: 0.7975 (mmm) cc_final: 0.7701 (mmp) REVERT: J 92 GLN cc_start: 0.7644 (mm-40) cc_final: 0.7276 (mp10) REVERT: J 98 THR cc_start: 0.8487 (m) cc_final: 0.8160 (t) REVERT: J 107 GLU cc_start: 0.7652 (mt-10) cc_final: 0.7375 (mt-10) REVERT: J 115 LYS cc_start: 0.7970 (mtmt) cc_final: 0.7420 (mtmm) REVERT: J 117 GLU cc_start: 0.7420 (tp30) cc_final: 0.6993 (mm-30) REVERT: J 136 GLU cc_start: 0.7498 (mt-10) cc_final: 0.7110 (mm-30) REVERT: J 142 VAL cc_start: 0.8593 (t) cc_final: 0.8218 (m) REVERT: J 144 GLU cc_start: 0.7441 (tt0) cc_final: 0.7210 (tm-30) REVERT: J 173 ASP cc_start: 0.6992 (t0) cc_final: 0.6487 (t0) REVERT: J 174 LEU cc_start: 0.7585 (mt) cc_final: 0.7193 (mt) REVERT: J 178 MET cc_start: 0.7738 (tpp) cc_final: 0.7155 (tpp) REVERT: J 180 GLU cc_start: 0.7606 (mt-10) cc_final: 0.7361 (mt-10) REVERT: J 201 LYS cc_start: 0.8144 (tptm) cc_final: 0.7581 (tptm) REVERT: J 204 LYS cc_start: 0.7536 (mtmm) cc_final: 0.7312 (mtmm) REVERT: J 235 ARG cc_start: 0.6744 (mtp180) cc_final: 0.5948 (mtp180) REVERT: J 246 GLU cc_start: 0.7267 (mt-10) cc_final: 0.6825 (mt-10) REVERT: J 248 ASP cc_start: 0.7153 (m-30) cc_final: 0.6883 (m-30) REVERT: J 270 SER cc_start: 0.8087 (p) cc_final: 0.7565 (t) REVERT: J 279 LYS cc_start: 0.8538 (tppt) cc_final: 0.8094 (tppp) REVERT: J 282 GLU cc_start: 0.7569 (tt0) cc_final: 0.7274 (tt0) REVERT: J 285 GLU cc_start: 0.7269 (mm-30) cc_final: 0.6651 (mm-30) REVERT: J 286 GLU cc_start: 0.7352 (mt-10) cc_final: 0.7122 (mt-10) REVERT: J 288 LYS cc_start: 0.8804 (mttm) cc_final: 0.8450 (mtmm) REVERT: J 308 SER cc_start: 0.8480 (m) cc_final: 0.8198 (p) REVERT: J 319 ASP cc_start: 0.7930 (p0) cc_final: 0.7633 (p0) REVERT: J 320 MET cc_start: 0.7959 (mmt) cc_final: 0.7715 (mmp) REVERT: J 332 ILE cc_start: 0.8292 (mt) cc_final: 0.7960 (mm) REVERT: J 341 GLN cc_start: 0.7349 (mm-40) cc_final: 0.6851 (mm-40) REVERT: J 357 VAL cc_start: 0.8492 (t) cc_final: 0.8275 (m) REVERT: J 365 LYS cc_start: 0.7819 (ttpp) cc_final: 0.7562 (ttpp) REVERT: J 375 CYS cc_start: 0.7908 (m) cc_final: 0.7402 (m) REVERT: J 395 LEU cc_start: 0.8807 (mt) cc_final: 0.8575 (mm) REVERT: J 396 GLU cc_start: 0.7823 (mt-10) cc_final: 0.7252 (mt-10) REVERT: J 417 LYS cc_start: 0.8251 (mmtm) cc_final: 0.7909 (mmtm) REVERT: J 422 GLN cc_start: 0.7971 (mm-40) cc_final: 0.7402 (mp10) REVERT: J 437 SER cc_start: 0.7901 (t) cc_final: 0.7630 (m) REVERT: J 442 TYR cc_start: 0.7432 (m-80) cc_final: 0.6868 (m-80) REVERT: P 238 MET cc_start: 0.5242 (ttm) cc_final: 0.4919 (ttm) REVERT: P 251 PHE cc_start: 0.8397 (t80) cc_final: 0.7968 (t80) REVERT: Q 17 ARG cc_start: 0.7772 (ttp-170) cc_final: 0.7152 (ttp80) REVERT: Q 32 ARG cc_start: 0.7385 (ttp80) cc_final: 0.6824 (ttp80) REVERT: Q 55 LEU cc_start: 0.9047 (mt) cc_final: 0.8803 (mt) REVERT: Q 63 LEU cc_start: 0.8520 (mt) cc_final: 0.8174 (mt) REVERT: Q 65 LEU cc_start: 0.8448 (mt) cc_final: 0.8199 (mt) REVERT: Q 81 ARG cc_start: 0.8061 (tpt170) cc_final: 0.7158 (tpt170) REVERT: Q 83 LEU cc_start: 0.8525 (mt) cc_final: 0.8277 (mt) REVERT: Q 99 ARG cc_start: 0.7067 (mtp85) cc_final: 0.6778 (mtp85) REVERT: R 42 TYR cc_start: 0.7360 (t80) cc_final: 0.7056 (t80) REVERT: R 59 MET cc_start: 0.8655 (tpp) cc_final: 0.8357 (tpp) REVERT: R 66 VAL cc_start: 0.8316 (p) cc_final: 0.8041 (m) REVERT: R 67 ASN cc_start: 0.7986 (m110) cc_final: 0.7480 (m110) REVERT: R 95 GLN cc_start: 0.8378 (tt0) cc_final: 0.7931 (tt0) REVERT: R 96 THR cc_start: 0.8479 (m) cc_final: 0.7873 (p) REVERT: R 109 HIS cc_start: 0.8110 (m-70) cc_final: 0.7652 (m-70) REVERT: R 113 GLU cc_start: 0.8467 (mm-30) cc_final: 0.7323 (tp30) REVERT: R 116 LYS cc_start: 0.8730 (ttpp) cc_final: 0.8209 (ttpp) REVERT: R 120 LYS cc_start: 0.8691 (tttp) cc_final: 0.8245 (tttp) REVERT: S 20 ARG cc_start: 0.8017 (mtt-85) cc_final: 0.7664 (mtt-85) REVERT: S 33 LEU cc_start: 0.8666 (mt) cc_final: 0.8361 (mt) REVERT: S 50 TYR cc_start: 0.8122 (t80) cc_final: 0.7810 (t80) REVERT: S 54 VAL cc_start: 0.8977 (t) cc_final: 0.8614 (p) REVERT: S 58 LEU cc_start: 0.8558 (mt) cc_final: 0.8258 (mt) REVERT: S 61 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7429 (mm-30) REVERT: S 64 GLU cc_start: 0.7990 (tt0) cc_final: 0.7565 (tt0) REVERT: S 68 ASN cc_start: 0.8534 (m-40) cc_final: 0.8270 (m-40) REVERT: S 71 ARG cc_start: 0.7764 (ttm-80) cc_final: 0.7559 (ttm-80) REVERT: S 77 ARG cc_start: 0.7621 (mtm-85) cc_final: 0.7199 (mtm180) REVERT: S 81 ARG cc_start: 0.8619 (tpt170) cc_final: 0.8315 (tpp80) REVERT: S 82 HIS cc_start: 0.8163 (m170) cc_final: 0.7769 (m90) REVERT: S 85 LEU cc_start: 0.8441 (mt) cc_final: 0.8108 (tt) REVERT: S 94 ASN cc_start: 0.8655 (t0) cc_final: 0.7882 (t0) REVERT: T 40 TYR cc_start: 0.7991 (m-80) cc_final: 0.7536 (m-80) REVERT: T 41 VAL cc_start: 0.8501 (t) cc_final: 0.8120 (p) REVERT: T 43 LYS cc_start: 0.8736 (mttt) cc_final: 0.8488 (mtmm) REVERT: T 67 ASN cc_start: 0.8701 (m-40) cc_final: 0.8144 (t0) REVERT: T 85 LYS cc_start: 0.8573 (mttm) cc_final: 0.8368 (mttm) REVERT: T 101 LEU cc_start: 0.8257 (mm) cc_final: 0.8019 (mm) REVERT: T 120 LYS cc_start: 0.8454 (tttp) cc_final: 0.8150 (mtpp) REVERT: U 65 LEU cc_start: 0.8446 (mt) cc_final: 0.8066 (mt) REVERT: U 90 MET cc_start: 0.8117 (mmm) cc_final: 0.7847 (mmm) REVERT: U 94 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7506 (mm-30) REVERT: U 99 TYR cc_start: 0.8437 (t80) cc_final: 0.7812 (t80) REVERT: U 122 LYS cc_start: 0.9029 (ptpt) cc_final: 0.8502 (ptpt) REVERT: U 125 GLN cc_start: 0.8560 (mt0) cc_final: 0.8177 (mp10) REVERT: U 128 ARG cc_start: 0.8305 (mtm180) cc_final: 0.8103 (mtp85) REVERT: V 31 LYS cc_start: 0.8808 (tttt) cc_final: 0.8423 (ttmm) REVERT: V 36 ARG cc_start: 0.8386 (mtp85) cc_final: 0.8138 (mpp80) REVERT: V 66 ILE cc_start: 0.9060 (mt) cc_final: 0.8728 (mm) REVERT: V 67 ARG cc_start: 0.8315 (ttm-80) cc_final: 0.7602 (ttp-110) REVERT: V 70 VAL cc_start: 0.8750 (t) cc_final: 0.8450 (m) REVERT: V 73 THR cc_start: 0.8665 (m) cc_final: 0.8397 (p) REVERT: W 49 ARG cc_start: 0.8222 (ttp80) cc_final: 0.7844 (ttp-170) REVERT: W 52 ARG cc_start: 0.8259 (mtm-85) cc_final: 0.7759 (mtm-85) REVERT: W 53 ARG cc_start: 0.7831 (ttp-110) cc_final: 0.7567 (ttp-110) REVERT: W 58 THR cc_start: 0.8725 (p) cc_final: 0.8524 (t) REVERT: W 63 ARG cc_start: 0.7984 (mmm-85) cc_final: 0.7618 (mmm-85) REVERT: W 65 LEU cc_start: 0.8183 (tp) cc_final: 0.7977 (tp) REVERT: W 68 GLN cc_start: 0.8445 (tt0) cc_final: 0.8185 (tt0) REVERT: W 78 PHE cc_start: 0.8336 (m-80) cc_final: 0.7306 (m-10) REVERT: W 90 MET cc_start: 0.7983 (mmm) cc_final: 0.7400 (mmm) REVERT: W 93 GLN cc_start: 0.8260 (tt0) cc_final: 0.7089 (tt0) REVERT: W 97 GLU cc_start: 0.8082 (mt-10) cc_final: 0.7508 (mt-10) REVERT: W 99 TYR cc_start: 0.8765 (t80) cc_final: 0.8371 (t80) REVERT: W 107 THR cc_start: 0.8569 (m) cc_final: 0.8343 (p) REVERT: W 108 ASN cc_start: 0.8297 (t0) cc_final: 0.7991 (t0) REVERT: W 120 MET cc_start: 0.7557 (mtt) cc_final: 0.7280 (mtt) REVERT: W 122 LYS cc_start: 0.8653 (ptpt) cc_final: 0.8397 (mtmm) REVERT: W 124 ILE cc_start: 0.8836 (mt) cc_final: 0.8602 (tp) REVERT: W 128 ARG cc_start: 0.8197 (mtp180) cc_final: 0.7726 (mtp85) REVERT: X 25 ASN cc_start: 0.8802 (m110) cc_final: 0.8397 (m110) REVERT: X 31 LYS cc_start: 0.8222 (ttpt) cc_final: 0.7901 (ttpt) REVERT: X 36 ARG cc_start: 0.8563 (mtm-85) cc_final: 0.8307 (mtm-85) REVERT: X 45 ARG cc_start: 0.8314 (mmm-85) cc_final: 0.8108 (mmm-85) REVERT: X 52 GLU cc_start: 0.7502 (mm-30) cc_final: 0.7188 (mm-30) REVERT: X 58 LEU cc_start: 0.8739 (tp) cc_final: 0.8315 (tp) REVERT: X 62 LEU cc_start: 0.8763 (mt) cc_final: 0.8501 (mt) REVERT: X 67 ARG cc_start: 0.8111 (ttm110) cc_final: 0.7472 (ttm110) REVERT: X 75 HIS cc_start: 0.8344 (t70) cc_final: 0.7936 (t70) REVERT: X 88 TYR cc_start: 0.7895 (m-10) cc_final: 0.7563 (m-10) outliers start: 67 outliers final: 35 residues processed: 1716 average time/residue: 0.2857 time to fit residues: 762.7423 Evaluate side-chains 1687 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 1647 time to evaluate : 1.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 1967 ASP Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 17 TYR Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 129 GLU Chi-restraints excluded: chain E residue 377 ILE Chi-restraints excluded: chain F residue 324 LEU Chi-restraints excluded: chain F residue 429 VAL Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 231 LYS Chi-restraints excluded: chain G residue 235 ILE Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain H residue 65 GLU Chi-restraints excluded: chain H residue 167 GLU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain H residue 445 GLU Chi-restraints excluded: chain I residue 52 ILE Chi-restraints excluded: chain I residue 165 LYS Chi-restraints excluded: chain I residue 172 LEU Chi-restraints excluded: chain I residue 264 MET Chi-restraints excluded: chain I residue 376 LYS Chi-restraints excluded: chain I residue 389 GLU Chi-restraints excluded: chain I residue 402 THR Chi-restraints excluded: chain I residue 420 ASN Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 255 GLN Chi-restraints excluded: chain J residue 360 THR Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 77 ARG Chi-restraints excluded: chain S residue 55 LEU Chi-restraints excluded: chain T residue 36 SER Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain X residue 23 ARG Chi-restraints excluded: chain X residue 96 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 74 optimal weight: 5.9990 chunk 87 optimal weight: 6.9990 chunk 393 optimal weight: 50.0000 chunk 95 optimal weight: 3.9990 chunk 443 optimal weight: 5.9990 chunk 387 optimal weight: 3.9990 chunk 299 optimal weight: 2.9990 chunk 166 optimal weight: 0.7980 chunk 480 optimal weight: 10.0000 chunk 109 optimal weight: 0.9990 chunk 132 optimal weight: 4.9990 overall best weight: 2.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 779 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 790 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1911 HIS A2153 HIS ** B 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 387 HIS E 247 ASN E 251 GLN ** E 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 348 HIS E 408 GLN E 420 ASN F 447 GLN G 241 HIS ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN H 41 GLN H 121 GLN ** H 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 229 HIS I 408 GLN J 44 GLN ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 251 ASN ** P 283 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 31 HIS S 38 ASN T 63 ASN T 67 ASN T 95 GLN W 55 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3511 r_free = 0.3511 target = 0.116179 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3167 r_free = 0.3167 target = 0.095052 restraints weight = 81937.326| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3218 r_free = 0.3218 target = 0.098155 restraints weight = 36980.753| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.3251 r_free = 0.3251 target = 0.100155 restraints weight = 20749.226| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.101457 restraints weight = 13707.979| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3285 r_free = 0.3285 target = 0.102286 restraints weight = 10301.622| |-----------------------------------------------------------------------------| r_work (final): 0.3264 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7510 moved from start: 0.2474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.077 44653 Z= 0.350 Angle : 0.712 11.551 61368 Z= 0.386 Chirality : 0.049 0.338 6975 Planarity : 0.005 0.071 6958 Dihedral : 21.228 179.331 8137 Min Nonbonded Distance : 1.714 Molprobity Statistics. All-atom Clashscore : 9.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 2.79 % Allowed : 12.96 % Favored : 84.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.42 (0.12), residues: 4739 helix: 1.70 (0.11), residues: 2367 sheet: 0.43 (0.19), residues: 705 loop : 0.21 (0.15), residues: 1667 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG C 338 TYR 0.039 0.002 TYR A 621 PHE 0.027 0.002 PHE A2112 TRP 0.019 0.002 TRP A2140 HIS 0.020 0.002 HIS A2153 Details of bonding type rmsd/Z covalent geometry : bond 0.00672 / 0.35 (44645) covalent geometry : angle 0.71115 / 0.39 (61359) hydrogen bonds : bond 0.05649 / 3.75 ( 2173) hydrogen bonds : angle 4.34230 / 3.16 ( 5985) metal coordination : bond 0.03006 / 1.39 ( 8) metal coordination : angle 3.40965 / 1.68 ( 9) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1851 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 115 poor density : 1736 time to evaluate : 1.338 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 631 THR cc_start: 0.8408 (m) cc_final: 0.8079 (p) REVERT: A 632 MET cc_start: 0.7424 (mmm) cc_final: 0.7014 (mmm) REVERT: A 633 TYR cc_start: 0.7740 (t80) cc_final: 0.7429 (t80) REVERT: A 640 ILE cc_start: 0.8750 (mt) cc_final: 0.8244 (tp) REVERT: A 673 ILE cc_start: 0.8671 (mt) cc_final: 0.8107 (tt) REVERT: A 683 GLU cc_start: 0.8672 (tt0) cc_final: 0.8040 (tm-30) REVERT: A 685 GLU cc_start: 0.7745 (tm-30) cc_final: 0.7292 (tm-30) REVERT: A 696 LEU cc_start: 0.8343 (tp) cc_final: 0.8110 (tp) REVERT: A 714 LYS cc_start: 0.8134 (mmmt) cc_final: 0.7920 (mmmt) REVERT: A 725 TYR cc_start: 0.8145 (m-80) cc_final: 0.7886 (m-80) REVERT: A 726 LYS cc_start: 0.8364 (tptt) cc_final: 0.8013 (tppt) REVERT: A 727 LEU cc_start: 0.8668 (mt) cc_final: 0.8452 (mt) REVERT: A 747 GLU cc_start: 0.7893 (mm-30) cc_final: 0.7018 (mm-30) REVERT: A 749 GLN cc_start: 0.8165 (pm20) cc_final: 0.7206 (pp30) REVERT: A 750 ASN cc_start: 0.8597 (m-40) cc_final: 0.7397 (m-40) REVERT: A 751 ILE cc_start: 0.9049 (mm) cc_final: 0.8655 (tt) REVERT: A 757 GLN cc_start: 0.7762 (tt0) cc_final: 0.7503 (tt0) REVERT: A 766 ASN cc_start: 0.8502 (m-40) cc_final: 0.8269 (p0) REVERT: A 772 LEU cc_start: 0.8798 (mt) cc_final: 0.8299 (mm) REVERT: A 778 LEU cc_start: 0.8669 (tp) cc_final: 0.8026 (mm) REVERT: A 780 ASN cc_start: 0.7815 (m-40) cc_final: 0.7503 (m-40) REVERT: A 782 LEU cc_start: 0.8665 (mt) cc_final: 0.8354 (mt) REVERT: A 784 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7691 (pt0) REVERT: A 789 MET cc_start: 0.7104 (mmt) cc_final: 0.6471 (mmt) REVERT: A 791 PHE cc_start: 0.8610 (t80) cc_final: 0.8372 (t80) REVERT: A 836 PHE cc_start: 0.8168 (m-80) cc_final: 0.7742 (m-80) REVERT: A 838 LEU cc_start: 0.8278 (tp) cc_final: 0.7899 (tt) REVERT: A 873 MET cc_start: 0.7753 (mmm) cc_final: 0.7219 (tpt) REVERT: A 931 ARG cc_start: 0.8056 (mtt-85) cc_final: 0.7755 (mtt90) REVERT: A 933 THR cc_start: 0.8531 (m) cc_final: 0.8270 (p) REVERT: A 939 GLN cc_start: 0.7744 (mm-40) cc_final: 0.7467 (mm110) REVERT: A 943 MET cc_start: 0.7873 (mmp) cc_final: 0.7601 (mmp) REVERT: A 945 ARG cc_start: 0.7618 (ptp90) cc_final: 0.7225 (ptp-110) REVERT: A 947 ASP cc_start: 0.7946 (t0) cc_final: 0.7746 (t0) REVERT: A 955 VAL cc_start: 0.8233 (t) cc_final: 0.7900 (p) REVERT: A 959 GLU cc_start: 0.7984 (tt0) cc_final: 0.7733 (tt0) REVERT: A 964 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8300 (mm) REVERT: A 966 ARG cc_start: 0.8033 (tpp80) cc_final: 0.7689 (mmm-85) REVERT: A 968 ARG cc_start: 0.7453 (ttm110) cc_final: 0.7250 (ttm110) REVERT: A 971 ARG cc_start: 0.7688 (mtt90) cc_final: 0.7441 (ttm-80) REVERT: A 1891 GLU cc_start: 0.7534 (tm-30) cc_final: 0.7325 (tm-30) REVERT: A 1892 LYS cc_start: 0.8122 (ttmm) cc_final: 0.7630 (ttpt) REVERT: A 1893 ARG cc_start: 0.8162 (mtt180) cc_final: 0.7637 (mtt90) REVERT: A 1901 LEU cc_start: 0.8704 (mt) cc_final: 0.8469 (mm) REVERT: A 1902 GLU cc_start: 0.7738 (tp30) cc_final: 0.7237 (tp30) REVERT: A 1904 ILE cc_start: 0.8291 (mt) cc_final: 0.7882 (mm) REVERT: A 1906 GLN cc_start: 0.7990 (mm110) cc_final: 0.7697 (mm-40) REVERT: A 1921 GLU cc_start: 0.7552 (mp0) cc_final: 0.7307 (mp0) REVERT: A 1924 ASP cc_start: 0.7551 (m-30) cc_final: 0.7188 (m-30) REVERT: A 1961 PHE cc_start: 0.7847 (m-80) cc_final: 0.7505 (m-10) REVERT: A 1967 ASP cc_start: 0.7799 (OUTLIER) cc_final: 0.7577 (t0) REVERT: A 1983 VAL cc_start: 0.8572 (t) cc_final: 0.8144 (p) REVERT: A 1984 GLU cc_start: 0.7121 (tt0) cc_final: 0.6626 (tm-30) REVERT: A 1989 SER cc_start: 0.8051 (t) cc_final: 0.7644 (m) REVERT: A 1991 HIS cc_start: 0.6892 (t70) cc_final: 0.6535 (t-170) REVERT: A 2007 GLN cc_start: 0.7848 (mt0) cc_final: 0.7536 (mt0) REVERT: A 2010 LEU cc_start: 0.8259 (tp) cc_final: 0.8007 (tp) REVERT: A 2013 GLU cc_start: 0.7666 (tp30) cc_final: 0.6939 (tp30) REVERT: A 2014 LEU cc_start: 0.8390 (mt) cc_final: 0.8063 (mp) REVERT: A 2015 TRP cc_start: 0.8143 (m100) cc_final: 0.7935 (m100) REVERT: A 2022 HIS cc_start: 0.6984 (t70) cc_final: 0.5760 (t70) REVERT: A 2023 ARG cc_start: 0.7955 (mmm160) cc_final: 0.7113 (mmm160) REVERT: A 2026 CYS cc_start: 0.8030 (m) cc_final: 0.6826 (m) REVERT: A 2038 ILE cc_start: 0.8828 (mt) cc_final: 0.8555 (tp) REVERT: A 2045 LEU cc_start: 0.8659 (mt) cc_final: 0.8213 (mt) REVERT: A 2054 GLN cc_start: 0.7638 (tm-30) cc_final: 0.7413 (tm-30) REVERT: A 2061 ARG cc_start: 0.7129 (mmm-85) cc_final: 0.6788 (mmm-85) REVERT: A 2079 LEU cc_start: 0.9020 (mt) cc_final: 0.8731 (mm) REVERT: A 2084 HIS cc_start: 0.7154 (m-70) cc_final: 0.6641 (m-70) REVERT: A 2103 GLU cc_start: 0.7936 (pp20) cc_final: 0.7505 (tm-30) REVERT: A 2112 PHE cc_start: 0.8456 (t80) cc_final: 0.8228 (t80) REVERT: A 2113 CYS cc_start: 0.8081 (m) cc_final: 0.7828 (m) REVERT: A 2131 ASP cc_start: 0.7603 (p0) cc_final: 0.7338 (p0) REVERT: A 2134 VAL cc_start: 0.8455 (t) cc_final: 0.8014 (p) REVERT: A 2139 ASP cc_start: 0.7190 (t0) cc_final: 0.6910 (t70) REVERT: A 2144 MET cc_start: 0.7936 (mmt) cc_final: 0.7512 (mmm) REVERT: A 2151 ARG cc_start: 0.7599 (mtt90) cc_final: 0.7358 (mpt180) REVERT: A 2173 GLU cc_start: 0.7534 (mt-10) cc_final: 0.7040 (mt-10) REVERT: A 2178 LYS cc_start: 0.8171 (ttmt) cc_final: 0.7932 (ttmm) REVERT: A 2179 LYS cc_start: 0.8028 (tppp) cc_final: 0.7411 (tppt) REVERT: A 2188 ASP cc_start: 0.7629 (m-30) cc_final: 0.7381 (m-30) REVERT: A 2191 ILE cc_start: 0.8469 (mm) cc_final: 0.8254 (mm) REVERT: B 181 GLU cc_start: 0.7376 (OUTLIER) cc_final: 0.7121 (tm-30) REVERT: B 314 ARG cc_start: 0.7570 (ttp-110) cc_final: 0.7095 (ttp-110) REVERT: C 3 THR cc_start: 0.7600 (m) cc_final: 0.7340 (m) REVERT: C 5 VAL cc_start: 0.8131 (t) cc_final: 0.7841 (t) REVERT: C 6 LEU cc_start: 0.7841 (tp) cc_final: 0.7606 (tp) REVERT: C 33 LYS cc_start: 0.8530 (mtmm) cc_final: 0.8226 (mtmm) REVERT: C 54 LEU cc_start: 0.8912 (tp) cc_final: 0.8669 (tt) REVERT: C 61 GLN cc_start: 0.8285 (tt0) cc_final: 0.7678 (tt0) REVERT: C 76 ASP cc_start: 0.8208 (m-30) cc_final: 0.7965 (m-30) REVERT: C 82 GLU cc_start: 0.7490 (tp30) cc_final: 0.6821 (tp30) REVERT: C 85 GLN cc_start: 0.8080 (pm20) cc_final: 0.7804 (pm20) REVERT: C 107 GLU cc_start: 0.8215 (mt-10) cc_final: 0.7378 (mm-30) REVERT: C 149 ASP cc_start: 0.7181 (t0) cc_final: 0.6658 (t0) REVERT: C 167 LYS cc_start: 0.8523 (mttt) cc_final: 0.8253 (mttt) REVERT: C 178 LYS cc_start: 0.8804 (tttt) cc_final: 0.8165 (tttp) REVERT: C 185 LYS cc_start: 0.8669 (mtmt) cc_final: 0.7978 (mtpp) REVERT: C 187 ILE cc_start: 0.8909 (mt) cc_final: 0.8452 (tt) REVERT: C 196 MET cc_start: 0.8350 (mmm) cc_final: 0.7614 (tpp) REVERT: C 201 VAL cc_start: 0.8828 (t) cc_final: 0.8606 (p) REVERT: C 221 ASP cc_start: 0.7618 (m-30) cc_final: 0.7140 (m-30) REVERT: C 224 LYS cc_start: 0.8463 (tttt) cc_final: 0.7792 (tttt) REVERT: C 225 LEU cc_start: 0.8421 (mt) cc_final: 0.8185 (mt) REVERT: C 226 LYS cc_start: 0.8318 (mptt) cc_final: 0.8042 (mptt) REVERT: C 245 LYS cc_start: 0.7364 (mmpt) cc_final: 0.6563 (mmtt) REVERT: C 246 LYS cc_start: 0.7981 (mmmt) cc_final: 0.7445 (mmmt) REVERT: C 279 GLU cc_start: 0.8176 (tp30) cc_final: 0.7731 (mm-30) REVERT: C 289 ILE cc_start: 0.8593 (mt) cc_final: 0.8343 (mm) REVERT: C 292 MET cc_start: 0.8191 (ptp) cc_final: 0.7975 (ptm) REVERT: C 302 ILE cc_start: 0.8630 (mt) cc_final: 0.8411 (mm) REVERT: C 332 ARG cc_start: 0.8133 (tpt-90) cc_final: 0.7717 (tpp80) REVERT: C 337 VAL cc_start: 0.9026 (t) cc_final: 0.8719 (m) REVERT: C 366 ILE cc_start: 0.8372 (tt) cc_final: 0.7998 (tp) REVERT: C 369 ASN cc_start: 0.8415 (t0) cc_final: 0.7982 (t0) REVERT: C 373 GLU cc_start: 0.7659 (pt0) cc_final: 0.7425 (pt0) REVERT: C 374 ASP cc_start: 0.8106 (m-30) cc_final: 0.7844 (m-30) REVERT: D 24 ARG cc_start: 0.9029 (mtt180) cc_final: 0.8645 (mtt-85) REVERT: D 30 ARG cc_start: 0.8038 (ttm170) cc_final: 0.7683 (ttm170) REVERT: D 32 LEU cc_start: 0.8903 (mt) cc_final: 0.8652 (mt) REVERT: D 37 ASN cc_start: 0.8268 (t0) cc_final: 0.7992 (t0) REVERT: D 82 LYS cc_start: 0.8132 (mtmm) cc_final: 0.7714 (mtmm) REVERT: D 130 SER cc_start: 0.8934 (m) cc_final: 0.8393 (p) REVERT: D 146 GLU cc_start: 0.7646 (mt-10) cc_final: 0.7293 (mt-10) REVERT: E 22 LYS cc_start: 0.8780 (mmtp) cc_final: 0.8158 (mmmm) REVERT: E 60 LYS cc_start: 0.7899 (mtpp) cc_final: 0.7631 (mtpp) REVERT: E 76 LYS cc_start: 0.8300 (mtmm) cc_final: 0.7698 (mtmm) REVERT: E 85 GLN cc_start: 0.8234 (mm-40) cc_final: 0.8024 (mm-40) REVERT: E 100 GLU cc_start: 0.7512 (mt-10) cc_final: 0.7010 (mt-10) REVERT: E 107 LYS cc_start: 0.7933 (pttt) cc_final: 0.7479 (pttm) REVERT: E 113 MET cc_start: 0.7712 (tpt) cc_final: 0.7213 (tpp) REVERT: E 118 ARG cc_start: 0.7939 (ttm170) cc_final: 0.7490 (ttm-80) REVERT: E 132 GLU cc_start: 0.6596 (tt0) cc_final: 0.6357 (tt0) REVERT: E 161 LEU cc_start: 0.8557 (mt) cc_final: 0.8109 (mm) REVERT: E 200 VAL cc_start: 0.8317 (t) cc_final: 0.7836 (m) REVERT: E 201 LYS cc_start: 0.7945 (tptm) cc_final: 0.7659 (tptm) REVERT: E 209 TYR cc_start: 0.7545 (m-80) cc_final: 0.7306 (m-10) REVERT: E 222 PRO cc_start: 0.8499 (Cg_exo) cc_final: 0.8167 (Cg_endo) REVERT: E 232 LYS cc_start: 0.8180 (tptt) cc_final: 0.7674 (tptt) REVERT: E 233 GLU cc_start: 0.7251 (tt0) cc_final: 0.6353 (tt0) REVERT: E 251 GLN cc_start: 0.8251 (mt0) cc_final: 0.7982 (mt0) REVERT: E 260 MET cc_start: 0.7920 (mmm) cc_final: 0.7546 (mmm) REVERT: E 264 MET cc_start: 0.6780 (mtm) cc_final: 0.6051 (mtm) REVERT: E 280 ASN cc_start: 0.8335 (m-40) cc_final: 0.7962 (m-40) REVERT: E 281 LYS cc_start: 0.8291 (mttt) cc_final: 0.7918 (mttp) REVERT: E 286 TYR cc_start: 0.8452 (m-10) cc_final: 0.8149 (m-80) REVERT: E 323 ILE cc_start: 0.8146 (mt) cc_final: 0.7885 (mm) REVERT: E 327 VAL cc_start: 0.8480 (t) cc_final: 0.8205 (m) REVERT: E 331 SER cc_start: 0.8781 (t) cc_final: 0.8357 (p) REVERT: E 343 ASP cc_start: 0.6345 (t0) cc_final: 0.5886 (t0) REVERT: E 346 SER cc_start: 0.8283 (m) cc_final: 0.8038 (t) REVERT: E 372 LYS cc_start: 0.8656 (mtpt) cc_final: 0.8377 (mttt) REVERT: E 376 LYS cc_start: 0.8585 (tptt) cc_final: 0.8282 (tppp) REVERT: E 388 GLU cc_start: 0.7419 (tp30) cc_final: 0.6859 (tp30) REVERT: E 396 GLU cc_start: 0.7761 (mt-10) cc_final: 0.7254 (mt-10) REVERT: E 422 LYS cc_start: 0.8318 (mmtp) cc_final: 0.7975 (mmtp) REVERT: E 439 ASP cc_start: 0.7589 (p0) cc_final: 0.7128 (p0) REVERT: F 18 ARG cc_start: 0.7499 (mmm-85) cc_final: 0.7209 (mmt90) REVERT: F 26 SER cc_start: 0.8234 (m) cc_final: 0.7945 (m) REVERT: F 35 ASP cc_start: 0.7503 (m-30) cc_final: 0.7299 (m-30) REVERT: F 38 GLU cc_start: 0.8058 (mm-30) cc_final: 0.7754 (mm-30) REVERT: F 46 MET cc_start: 0.7326 (mmm) cc_final: 0.6920 (mmm) REVERT: F 61 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7427 (mm-30) REVERT: F 65 GLU cc_start: 0.7239 (tt0) cc_final: 0.6815 (tt0) REVERT: F 67 LYS cc_start: 0.8370 (tttp) cc_final: 0.7929 (ttpp) REVERT: F 83 LYS cc_start: 0.8106 (mtmm) cc_final: 0.7527 (mtmm) REVERT: F 98 THR cc_start: 0.8325 (m) cc_final: 0.8099 (t) REVERT: F 107 GLU cc_start: 0.7656 (mt-10) cc_final: 0.7143 (mt-10) REVERT: F 132 LYS cc_start: 0.7619 (ttmm) cc_final: 0.7159 (ttmm) REVERT: F 142 VAL cc_start: 0.8678 (t) cc_final: 0.8328 (m) REVERT: F 163 LEU cc_start: 0.8076 (mt) cc_final: 0.7671 (mp) REVERT: F 171 ILE cc_start: 0.8860 (mt) cc_final: 0.8461 (pt) REVERT: F 178 MET cc_start: 0.7574 (tpp) cc_final: 0.7337 (tpp) REVERT: F 183 THR cc_start: 0.8412 (m) cc_final: 0.8135 (p) REVERT: F 186 LYS cc_start: 0.8253 (mtpp) cc_final: 0.7975 (mtpp) REVERT: F 235 ARG cc_start: 0.6909 (mmm-85) cc_final: 0.6614 (mmm-85) REVERT: F 236 LYS cc_start: 0.8290 (mmtp) cc_final: 0.8024 (mmtp) REVERT: F 264 ASP cc_start: 0.7629 (t0) cc_final: 0.7168 (t0) REVERT: F 276 ILE cc_start: 0.8620 (mt) cc_final: 0.8376 (mt) REVERT: F 285 GLU cc_start: 0.7307 (mt-10) cc_final: 0.6980 (mt-10) REVERT: F 288 LYS cc_start: 0.8245 (tttt) cc_final: 0.7722 (tttt) REVERT: F 296 LEU cc_start: 0.8302 (tp) cc_final: 0.8087 (tt) REVERT: F 307 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7610 (mt-10) REVERT: F 317 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7199 (mt-10) REVERT: F 329 ASN cc_start: 0.8053 (p0) cc_final: 0.7367 (p0) REVERT: F 348 ILE cc_start: 0.8419 (tp) cc_final: 0.8184 (pt) REVERT: F 356 ILE cc_start: 0.8390 (mt) cc_final: 0.8010 (tp) REVERT: F 366 ASP cc_start: 0.7432 (m-30) cc_final: 0.6998 (m-30) REVERT: F 377 GLU cc_start: 0.7577 (tp30) cc_final: 0.7144 (tp30) REVERT: F 379 ASP cc_start: 0.7596 (t0) cc_final: 0.7236 (t0) REVERT: F 380 VAL cc_start: 0.8554 (t) cc_final: 0.8196 (p) REVERT: F 415 LYS cc_start: 0.8543 (tptt) cc_final: 0.8255 (tptt) REVERT: F 419 THR cc_start: 0.8179 (p) cc_final: 0.7808 (t) REVERT: F 420 GLU cc_start: 0.7580 (tt0) cc_final: 0.7231 (tt0) REVERT: F 440 THR cc_start: 0.8319 (m) cc_final: 0.7956 (p) REVERT: F 445 GLU cc_start: 0.7301 (mm-30) cc_final: 0.6853 (mm-30) REVERT: G 22 LYS cc_start: 0.8491 (mmtm) cc_final: 0.8206 (mmtm) REVERT: G 42 GLN cc_start: 0.8011 (mm-40) cc_final: 0.7672 (mm-40) REVERT: G 47 GLU cc_start: 0.7116 (mt-10) cc_final: 0.6900 (mt-10) REVERT: G 60 LYS cc_start: 0.8560 (ptmt) cc_final: 0.8066 (ptmm) REVERT: G 64 ARG cc_start: 0.7743 (mmt-90) cc_final: 0.7500 (mmt-90) REVERT: G 100 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7381 (mt-10) REVERT: G 105 GLU cc_start: 0.7286 (mt-10) cc_final: 0.6554 (mt-10) REVERT: G 110 GLU cc_start: 0.7705 (tp30) cc_final: 0.7229 (tp30) REVERT: G 122 LEU cc_start: 0.8135 (tp) cc_final: 0.7888 (tp) REVERT: G 125 LYS cc_start: 0.8147 (mtmt) cc_final: 0.7630 (ttmm) REVERT: G 128 LYS cc_start: 0.8477 (tttt) cc_final: 0.7969 (tttt) REVERT: G 131 TYR cc_start: 0.8409 (m-80) cc_final: 0.8200 (m-10) REVERT: G 134 GLU cc_start: 0.7840 (tt0) cc_final: 0.7338 (tt0) REVERT: G 139 THR cc_start: 0.8006 (m) cc_final: 0.7569 (p) REVERT: G 141 CYS cc_start: 0.8454 (m) cc_final: 0.7705 (m) REVERT: G 158 ILE cc_start: 0.8754 (mt) cc_final: 0.8458 (mt) REVERT: G 162 LYS cc_start: 0.8025 (ttmt) cc_final: 0.7722 (tmmt) REVERT: G 171 LYS cc_start: 0.8329 (mtpt) cc_final: 0.8090 (mtpt) REVERT: G 178 GLU cc_start: 0.7854 (tt0) cc_final: 0.7476 (tt0) REVERT: G 215 LEU cc_start: 0.7842 (tp) cc_final: 0.7467 (tp) REVERT: G 218 GLU cc_start: 0.6818 (mm-30) cc_final: 0.6521 (mm-30) REVERT: G 223 LEU cc_start: 0.8383 (tp) cc_final: 0.7654 (tt) REVERT: G 225 LYS cc_start: 0.8217 (mmpt) cc_final: 0.7866 (mmpt) REVERT: G 230 LYS cc_start: 0.8174 (mttp) cc_final: 0.7833 (mttm) REVERT: G 233 GLU cc_start: 0.7214 (tt0) cc_final: 0.6956 (tt0) REVERT: G 234 ILE cc_start: 0.8649 (mt) cc_final: 0.8310 (mm) REVERT: G 242 ASP cc_start: 0.6801 (m-30) cc_final: 0.6282 (m-30) REVERT: G 244 ASP cc_start: 0.7041 (m-30) cc_final: 0.6633 (m-30) REVERT: G 254 GLN cc_start: 0.7436 (mm-40) cc_final: 0.6959 (mm-40) REVERT: G 258 SER cc_start: 0.8373 (m) cc_final: 0.7907 (p) REVERT: G 267 LYS cc_start: 0.8055 (tttp) cc_final: 0.7386 (tttp) REVERT: G 281 LYS cc_start: 0.8236 (mtpp) cc_final: 0.7938 (mttp) REVERT: G 282 VAL cc_start: 0.8320 (t) cc_final: 0.8070 (p) REVERT: G 285 LYS cc_start: 0.8202 (ttpp) cc_final: 0.7590 (ttpp) REVERT: G 289 GLN cc_start: 0.8081 (mt0) cc_final: 0.7680 (mt0) REVERT: G 332 ASN cc_start: 0.8118 (p0) cc_final: 0.7557 (p0) REVERT: G 353 ASP cc_start: 0.7932 (m-30) cc_final: 0.7685 (m-30) REVERT: G 361 ILE cc_start: 0.8717 (mt) cc_final: 0.8320 (mm) REVERT: G 369 GLN cc_start: 0.8424 (mp10) cc_final: 0.8220 (mp10) REVERT: G 397 ILE cc_start: 0.8138 (mt) cc_final: 0.7911 (mt) REVERT: G 427 LYS cc_start: 0.8413 (tttm) cc_final: 0.8197 (tttm) REVERT: G 445 LYS cc_start: 0.8434 (mttm) cc_final: 0.8060 (mttm) REVERT: G 446 ILE cc_start: 0.8422 (mt) cc_final: 0.8187 (mm) REVERT: G 455 MET cc_start: 0.3413 (mmm) cc_final: 0.3024 (mmm) REVERT: H 18 ARG cc_start: 0.7990 (mtp85) cc_final: 0.7667 (mtp85) REVERT: H 22 ILE cc_start: 0.8220 (mt) cc_final: 0.7837 (mm) REVERT: H 38 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7244 (mm-30) REVERT: H 41 GLN cc_start: 0.8718 (tp-100) cc_final: 0.8464 (tp40) REVERT: H 61 GLU cc_start: 0.7722 (mm-30) cc_final: 0.7458 (mm-30) REVERT: H 65 GLU cc_start: 0.7588 (OUTLIER) cc_final: 0.7353 (tt0) REVERT: H 75 ILE cc_start: 0.8603 (mt) cc_final: 0.8377 (mm) REVERT: H 88 MET cc_start: 0.7969 (mmp) cc_final: 0.7730 (mmm) REVERT: H 92 GLN cc_start: 0.8139 (mm-40) cc_final: 0.7906 (mm-40) REVERT: H 107 GLU cc_start: 0.7365 (mt-10) cc_final: 0.6931 (mt-10) REVERT: H 117 GLU cc_start: 0.7415 (tp30) cc_final: 0.7049 (tp30) REVERT: H 121 GLN cc_start: 0.8334 (mt0) cc_final: 0.8088 (mt0) REVERT: H 133 GLU cc_start: 0.7105 (tt0) cc_final: 0.6797 (tt0) REVERT: H 136 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6897 (mm-30) REVERT: H 167 GLU cc_start: 0.7436 (OUTLIER) cc_final: 0.7083 (mt-10) REVERT: H 171 ILE cc_start: 0.8403 (tt) cc_final: 0.7824 (pt) REVERT: H 181 SER cc_start: 0.8014 (t) cc_final: 0.7619 (p) REVERT: H 184 LYS cc_start: 0.8180 (ttpt) cc_final: 0.7976 (ttpt) REVERT: H 186 LYS cc_start: 0.8149 (ttpt) cc_final: 0.7896 (ttpt) REVERT: H 187 VAL cc_start: 0.8544 (t) cc_final: 0.8261 (m) REVERT: H 191 ASP cc_start: 0.7733 (m-30) cc_final: 0.7317 (m-30) REVERT: H 195 ILE cc_start: 0.8378 (mt) cc_final: 0.7984 (tt) REVERT: H 201 LYS cc_start: 0.8044 (ptmt) cc_final: 0.7628 (ptmt) REVERT: H 211 ARG cc_start: 0.7826 (ttt180) cc_final: 0.7295 (tpp80) REVERT: H 234 LYS cc_start: 0.8208 (mtmm) cc_final: 0.7727 (mttm) REVERT: H 236 LYS cc_start: 0.8103 (ttmt) cc_final: 0.7809 (ttmt) REVERT: H 262 SER cc_start: 0.8379 (p) cc_final: 0.8050 (t) REVERT: H 267 GLU cc_start: 0.7447 (mt-10) cc_final: 0.7243 (mt-10) REVERT: H 275 GLN cc_start: 0.7505 (mm110) cc_final: 0.6998 (mm110) REVERT: H 303 MET cc_start: 0.7933 (mmp) cc_final: 0.7446 (mmm) REVERT: H 314 ARG cc_start: 0.7099 (mmt180) cc_final: 0.6570 (mmt-90) REVERT: H 318 SER cc_start: 0.8707 (t) cc_final: 0.8470 (p) REVERT: H 319 ASP cc_start: 0.7446 (p0) cc_final: 0.7173 (p0) REVERT: H 336 ARG cc_start: 0.8393 (mtp180) cc_final: 0.7762 (mtp180) REVERT: H 352 ASP cc_start: 0.7655 (m-30) cc_final: 0.7442 (m-30) REVERT: H 353 ARG cc_start: 0.7774 (mtt90) cc_final: 0.7409 (mtt90) REVERT: H 368 LYS cc_start: 0.8480 (ttmt) cc_final: 0.8115 (mtpp) REVERT: H 371 LEU cc_start: 0.8316 (mt) cc_final: 0.7800 (mm) REVERT: H 377 GLU cc_start: 0.7702 (tp30) cc_final: 0.7437 (mm-30) REVERT: H 378 GLU cc_start: 0.7272 (mt-10) cc_final: 0.6913 (mt-10) REVERT: H 384 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7062 (mm-30) REVERT: H 387 TYR cc_start: 0.8604 (m-80) cc_final: 0.8195 (m-80) REVERT: H 414 ARG cc_start: 0.7996 (tpp80) cc_final: 0.7724 (tpp80) REVERT: H 415 LYS cc_start: 0.8519 (tptt) cc_final: 0.8214 (tptm) REVERT: H 422 GLN cc_start: 0.7966 (mm-40) cc_final: 0.7627 (mp10) REVERT: H 433 PHE cc_start: 0.7904 (m-80) cc_final: 0.7270 (m-10) REVERT: I 17 SER cc_start: 0.8399 (m) cc_final: 0.7968 (t) REVERT: I 21 VAL cc_start: 0.8359 (t) cc_final: 0.8055 (m) REVERT: I 43 GLU cc_start: 0.7531 (mp0) cc_final: 0.7180 (mp0) REVERT: I 44 ASN cc_start: 0.7918 (t0) cc_final: 0.7552 (t0) REVERT: I 49 CYS cc_start: 0.8333 (m) cc_final: 0.7964 (m) REVERT: I 61 MET cc_start: 0.8246 (mmm) cc_final: 0.7946 (mmm) REVERT: I 81 LEU cc_start: 0.8332 (mt) cc_final: 0.8120 (mm) REVERT: I 108 LYS cc_start: 0.7871 (mtmt) cc_final: 0.7342 (mttp) REVERT: I 110 GLU cc_start: 0.7820 (tp30) cc_final: 0.7343 (tp30) REVERT: I 118 ARG cc_start: 0.7830 (tpp80) cc_final: 0.7486 (ttm-80) REVERT: I 124 ILE cc_start: 0.8188 (mt) cc_final: 0.7736 (tp) REVERT: I 139 THR cc_start: 0.8562 (m) cc_final: 0.7949 (p) REVERT: I 141 CYS cc_start: 0.8008 (m) cc_final: 0.7545 (t) REVERT: I 162 LYS cc_start: 0.8828 (ttmt) cc_final: 0.8379 (ttpp) REVERT: I 175 SER cc_start: 0.8375 (m) cc_final: 0.8115 (p) REVERT: I 179 SER cc_start: 0.8633 (m) cc_final: 0.8163 (p) REVERT: I 183 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7323 (mm-30) REVERT: I 184 ARG cc_start: 0.7416 (mtt180) cc_final: 0.7193 (mtt180) REVERT: I 189 ASP cc_start: 0.8392 (m-30) cc_final: 0.8062 (m-30) REVERT: I 194 GLU cc_start: 0.7510 (mt-10) cc_final: 0.7103 (mt-10) REVERT: I 205 ARG cc_start: 0.7732 (tpt170) cc_final: 0.7357 (ttm-80) REVERT: I 216 GLU cc_start: 0.7324 (tt0) cc_final: 0.6992 (tt0) REVERT: I 218 GLU cc_start: 0.7013 (tp30) cc_final: 0.6808 (tp30) REVERT: I 232 LYS cc_start: 0.8186 (tttp) cc_final: 0.7747 (ttpt) REVERT: I 236 GLN cc_start: 0.7590 (tt0) cc_final: 0.7269 (tt0) REVERT: I 244 ASP cc_start: 0.7207 (m-30) cc_final: 0.6894 (m-30) REVERT: I 256 ILE cc_start: 0.8413 (OUTLIER) cc_final: 0.8044 (tp) REVERT: I 260 MET cc_start: 0.7523 (mtp) cc_final: 0.7223 (mtp) REVERT: I 267 LYS cc_start: 0.8243 (ttpp) cc_final: 0.7864 (ttpp) REVERT: I 274 LYS cc_start: 0.8642 (tptt) cc_final: 0.8302 (ttmt) REVERT: I 278 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7351 (mm-30) REVERT: I 280 ASN cc_start: 0.8203 (m-40) cc_final: 0.7914 (m-40) REVERT: I 281 LYS cc_start: 0.8345 (mttt) cc_final: 0.7808 (mtpt) REVERT: I 284 ASN cc_start: 0.8327 (m-40) cc_final: 0.6833 (m110) REVERT: I 285 LYS cc_start: 0.8325 (tttp) cc_final: 0.7872 (ttmm) REVERT: I 288 ASP cc_start: 0.7618 (m-30) cc_final: 0.7242 (m-30) REVERT: I 295 VAL cc_start: 0.8627 (t) cc_final: 0.8234 (m) REVERT: I 302 ASP cc_start: 0.7870 (t0) cc_final: 0.7508 (t0) REVERT: I 310 GLU cc_start: 0.7288 (mt-10) cc_final: 0.6812 (mt-10) REVERT: I 323 ILE cc_start: 0.8389 (mt) cc_final: 0.8146 (pt) REVERT: I 327 VAL cc_start: 0.8343 (t) cc_final: 0.7948 (p) REVERT: I 359 MET cc_start: 0.7498 (mtm) cc_final: 0.6481 (mtm) REVERT: I 396 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7438 (mt-10) REVERT: I 419 ILE cc_start: 0.8299 (mt) cc_final: 0.8094 (tt) REVERT: I 426 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7240 (mm-30) REVERT: I 432 GLU cc_start: 0.7441 (tt0) cc_final: 0.7162 (tp30) REVERT: I 435 GLU cc_start: 0.7759 (mm-30) cc_final: 0.7459 (mm-30) REVERT: I 436 LEU cc_start: 0.8311 (mt) cc_final: 0.7910 (mm) REVERT: J 17 THR cc_start: 0.8174 (m) cc_final: 0.7671 (p) REVERT: J 26 SER cc_start: 0.8499 (m) cc_final: 0.7931 (m) REVERT: J 29 ARG cc_start: 0.7732 (mpt180) cc_final: 0.6418 (mpt180) REVERT: J 61 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7392 (mm-30) REVERT: J 88 MET cc_start: 0.7997 (mmm) cc_final: 0.7698 (mmp) REVERT: J 92 GLN cc_start: 0.7615 (mm-40) cc_final: 0.7226 (mp10) REVERT: J 107 GLU cc_start: 0.7732 (mt-10) cc_final: 0.7467 (mt-10) REVERT: J 112 GLU cc_start: 0.7384 (tp30) cc_final: 0.7171 (tp30) REVERT: J 117 GLU cc_start: 0.7469 (tp30) cc_final: 0.7143 (tp30) REVERT: J 134 GLU cc_start: 0.7339 (mt-10) cc_final: 0.7090 (mt-10) REVERT: J 142 VAL cc_start: 0.8631 (t) cc_final: 0.8155 (m) REVERT: J 162 THR cc_start: 0.8588 (m) cc_final: 0.7890 (p) REVERT: J 168 MET cc_start: 0.7624 (ptm) cc_final: 0.7237 (ptm) REVERT: J 173 ASP cc_start: 0.7150 (t0) cc_final: 0.6886 (t0) REVERT: J 178 MET cc_start: 0.7706 (tpp) cc_final: 0.7155 (tpp) REVERT: J 180 GLU cc_start: 0.7597 (mt-10) cc_final: 0.7387 (mt-10) REVERT: J 201 LYS cc_start: 0.8354 (tptm) cc_final: 0.7641 (tptm) REVERT: J 204 LYS cc_start: 0.7655 (mtmm) cc_final: 0.7417 (mtmm) REVERT: J 234 LYS cc_start: 0.8031 (mtpt) cc_final: 0.7791 (mtpt) REVERT: J 246 GLU cc_start: 0.7437 (mt-10) cc_final: 0.7080 (mt-10) REVERT: J 248 ASP cc_start: 0.7313 (m-30) cc_final: 0.7086 (m-30) REVERT: J 251 ASN cc_start: 0.8242 (m-40) cc_final: 0.7943 (m110) REVERT: J 267 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7114 (mt-10) REVERT: J 269 LYS cc_start: 0.8174 (mmtp) cc_final: 0.7852 (mtmm) REVERT: J 270 SER cc_start: 0.8059 (p) cc_final: 0.7779 (t) REVERT: J 271 GLU cc_start: 0.7264 (mp0) cc_final: 0.7055 (mp0) REVERT: J 279 LYS cc_start: 0.8589 (tppt) cc_final: 0.8341 (tppp) REVERT: J 282 GLU cc_start: 0.7603 (tt0) cc_final: 0.7202 (tt0) REVERT: J 285 GLU cc_start: 0.7344 (mm-30) cc_final: 0.6734 (mm-30) REVERT: J 286 GLU cc_start: 0.7324 (mt-10) cc_final: 0.7075 (mt-10) REVERT: J 288 LYS cc_start: 0.8852 (mttm) cc_final: 0.8599 (mttp) REVERT: J 308 SER cc_start: 0.8520 (m) cc_final: 0.8236 (p) REVERT: J 314 ARG cc_start: 0.7461 (mmt180) cc_final: 0.6522 (mmt180) REVERT: J 319 ASP cc_start: 0.7877 (p0) cc_final: 0.7328 (p0) REVERT: J 320 MET cc_start: 0.7854 (mmt) cc_final: 0.7525 (mmp) REVERT: J 326 MET cc_start: 0.7875 (mtm) cc_final: 0.7653 (mtp) REVERT: J 332 ILE cc_start: 0.8240 (mt) cc_final: 0.7968 (mm) REVERT: J 341 GLN cc_start: 0.7473 (mm-40) cc_final: 0.7018 (mm-40) REVERT: J 353 ARG cc_start: 0.7926 (mtt90) cc_final: 0.7660 (mtt90) REVERT: J 357 VAL cc_start: 0.8487 (t) cc_final: 0.8251 (m) REVERT: J 365 LYS cc_start: 0.7892 (ttpp) cc_final: 0.7576 (ttpp) REVERT: J 375 CYS cc_start: 0.7931 (m) cc_final: 0.7504 (m) REVERT: J 395 LEU cc_start: 0.8796 (mt) cc_final: 0.8596 (mm) REVERT: J 396 GLU cc_start: 0.7865 (mt-10) cc_final: 0.7295 (mt-10) REVERT: J 417 LYS cc_start: 0.8167 (mmtm) cc_final: 0.7836 (mmtm) REVERT: J 422 GLN cc_start: 0.7961 (mm-40) cc_final: 0.7551 (mp10) REVERT: J 437 SER cc_start: 0.8105 (t) cc_final: 0.7788 (m) REVERT: P 238 MET cc_start: 0.5334 (ttm) cc_final: 0.5055 (ttm) REVERT: P 284 ARG cc_start: 0.7977 (mtm180) cc_final: 0.7701 (mtm180) REVERT: Q 17 ARG cc_start: 0.7860 (ttp-170) cc_final: 0.7196 (ttp80) REVERT: Q 32 ARG cc_start: 0.7397 (ttp80) cc_final: 0.6895 (ttp80) REVERT: Q 42 ARG cc_start: 0.6913 (mtt180) cc_final: 0.6598 (mtp180) REVERT: Q 59 THR cc_start: 0.8533 (m) cc_final: 0.8069 (t) REVERT: Q 63 LEU cc_start: 0.8597 (mt) cc_final: 0.8191 (mt) REVERT: Q 64 GLU cc_start: 0.7618 (tm-30) cc_final: 0.7043 (tm-30) REVERT: Q 65 LEU cc_start: 0.8447 (mt) cc_final: 0.8243 (mt) REVERT: Q 81 ARG cc_start: 0.8010 (tpt170) cc_final: 0.7153 (tpt170) REVERT: Q 83 LEU cc_start: 0.8570 (mt) cc_final: 0.8285 (mt) REVERT: R 59 MET cc_start: 0.8757 (tpp) cc_final: 0.8428 (tpp) REVERT: R 67 ASN cc_start: 0.8125 (m110) cc_final: 0.7600 (m110) REVERT: R 91 SER cc_start: 0.9080 (p) cc_final: 0.8636 (t) REVERT: R 95 GLN cc_start: 0.8497 (tt0) cc_final: 0.8189 (tt0) REVERT: R 96 THR cc_start: 0.8535 (m) cc_final: 0.7899 (p) REVERT: R 109 HIS cc_start: 0.8128 (m-70) cc_final: 0.7641 (m-70) REVERT: R 113 GLU cc_start: 0.8518 (mm-30) cc_final: 0.7981 (tp30) REVERT: S 20 ARG cc_start: 0.8030 (mtt-85) cc_final: 0.7809 (mtt-85) REVERT: S 23 LEU cc_start: 0.8539 (mt) cc_final: 0.8227 (mt) REVERT: S 29 ARG cc_start: 0.8478 (ttm-80) cc_final: 0.8255 (ttm-80) REVERT: S 50 TYR cc_start: 0.8263 (t80) cc_final: 0.8047 (t80) REVERT: S 54 VAL cc_start: 0.9115 (t) cc_final: 0.8845 (p) REVERT: S 58 LEU cc_start: 0.8688 (mt) cc_final: 0.8403 (mt) REVERT: S 61 GLU cc_start: 0.7917 (mm-30) cc_final: 0.7431 (mm-30) REVERT: S 64 GLU cc_start: 0.8052 (tt0) cc_final: 0.7765 (tt0) REVERT: S 68 ASN cc_start: 0.8570 (m-40) cc_final: 0.8271 (m-40) REVERT: S 71 ARG cc_start: 0.7703 (ttm-80) cc_final: 0.7445 (ttm-80) REVERT: S 73 ASN cc_start: 0.8251 (m-40) cc_final: 0.7851 (t0) REVERT: S 77 ARG cc_start: 0.7637 (mtm-85) cc_final: 0.7278 (mtm180) REVERT: S 81 ARG cc_start: 0.8675 (tpt170) cc_final: 0.8245 (tpt-90) REVERT: S 82 HIS cc_start: 0.8145 (m170) cc_final: 0.7678 (m90) REVERT: S 93 LEU cc_start: 0.9012 (mt) cc_final: 0.8617 (mm) REVERT: S 94 ASN cc_start: 0.8817 (t0) cc_final: 0.8155 (t0) REVERT: T 40 TYR cc_start: 0.8092 (m-80) cc_final: 0.7674 (m-80) REVERT: T 41 VAL cc_start: 0.8572 (t) cc_final: 0.8246 (p) REVERT: T 43 LYS cc_start: 0.8831 (mttt) cc_final: 0.8429 (ttmm) REVERT: T 85 LYS cc_start: 0.8852 (mttm) cc_final: 0.8597 (mttm) REVERT: T 101 LEU cc_start: 0.8338 (mm) cc_final: 0.8114 (mm) REVERT: T 113 GLU cc_start: 0.8175 (mm-30) cc_final: 0.7777 (mm-30) REVERT: T 120 LYS cc_start: 0.8502 (tttp) cc_final: 0.8171 (mtpp) REVERT: U 90 MET cc_start: 0.8173 (mmm) cc_final: 0.7852 (mmm) REVERT: U 94 GLU cc_start: 0.7789 (mm-30) cc_final: 0.7487 (mm-30) REVERT: U 99 TYR cc_start: 0.8471 (t80) cc_final: 0.7769 (t80) REVERT: U 122 LYS cc_start: 0.9070 (ptpt) cc_final: 0.8591 (ptpt) REVERT: U 125 GLN cc_start: 0.8557 (mt0) cc_final: 0.8222 (mp10) REVERT: V 31 LYS cc_start: 0.8833 (tttt) cc_final: 0.8513 (tttm) REVERT: V 66 ILE cc_start: 0.9108 (mt) cc_final: 0.8788 (mm) REVERT: V 67 ARG cc_start: 0.8410 (ttm-80) cc_final: 0.8161 (ttp-110) REVERT: V 70 VAL cc_start: 0.8787 (t) cc_final: 0.8441 (p) REVERT: V 71 THR cc_start: 0.8799 (m) cc_final: 0.8508 (p) REVERT: V 73 THR cc_start: 0.8652 (m) cc_final: 0.8391 (p) REVERT: W 48 LEU cc_start: 0.8290 (mt) cc_final: 0.7892 (mt) REVERT: W 49 ARG cc_start: 0.8220 (ttp80) cc_final: 0.7834 (ttp-170) REVERT: W 52 ARG cc_start: 0.8270 (mtm-85) cc_final: 0.7954 (mtm-85) REVERT: W 53 ARG cc_start: 0.7876 (ttp-110) cc_final: 0.7610 (ttp-110) REVERT: W 56 LYS cc_start: 0.8659 (mttp) cc_final: 0.8179 (tttp) REVERT: W 60 LEU cc_start: 0.8228 (mt) cc_final: 0.7158 (mt) REVERT: W 62 ILE cc_start: 0.8605 (mt) cc_final: 0.8140 (tt) REVERT: W 63 ARG cc_start: 0.8093 (mmm-85) cc_final: 0.7610 (mmm-85) REVERT: W 65 LEU cc_start: 0.8321 (tp) cc_final: 0.8087 (tp) REVERT: W 78 PHE cc_start: 0.8460 (m-80) cc_final: 0.7411 (m-10) REVERT: W 90 MET cc_start: 0.7993 (mmm) cc_final: 0.7444 (mmm) REVERT: W 93 GLN cc_start: 0.8293 (tt0) cc_final: 0.7277 (tt0) REVERT: W 97 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7050 (mt-10) REVERT: W 99 TYR cc_start: 0.8832 (t80) cc_final: 0.8577 (t80) REVERT: W 107 THR cc_start: 0.8578 (m) cc_final: 0.8359 (p) REVERT: W 108 ASN cc_start: 0.8322 (t0) cc_final: 0.8083 (t0) REVERT: W 120 MET cc_start: 0.7586 (mtt) cc_final: 0.7255 (mmm) REVERT: W 122 LYS cc_start: 0.8712 (ptpt) cc_final: 0.8368 (mtmm) REVERT: W 124 ILE cc_start: 0.8846 (mt) cc_final: 0.8616 (tp) REVERT: W 128 ARG cc_start: 0.8245 (mtp180) cc_final: 0.7776 (mtp85) REVERT: W 131 ARG cc_start: 0.8626 (mtt180) cc_final: 0.8336 (ttm170) REVERT: X 25 ASN cc_start: 0.8963 (m110) cc_final: 0.8481 (m-40) REVERT: X 30 THR cc_start: 0.8032 (OUTLIER) cc_final: 0.7775 (t) REVERT: X 31 LYS cc_start: 0.8441 (ttpt) cc_final: 0.8086 (ttpt) REVERT: X 36 ARG cc_start: 0.8571 (mtm-85) cc_final: 0.8317 (ttm110) REVERT: X 39 ARG cc_start: 0.8421 (mmt-90) cc_final: 0.8095 (tpp80) REVERT: X 58 LEU cc_start: 0.8770 (tp) cc_final: 0.8382 (tp) REVERT: X 62 LEU cc_start: 0.8824 (mt) cc_final: 0.8584 (mt) REVERT: X 67 ARG cc_start: 0.8175 (ttm110) cc_final: 0.7513 (ttm110) REVERT: X 75 HIS cc_start: 0.8329 (t70) cc_final: 0.7921 (t70) REVERT: X 92 ARG cc_start: 0.8187 (ttp80) cc_final: 0.7612 (ttp80) REVERT: X 96 THR cc_start: 0.8648 (p) cc_final: 0.8345 (t) outliers start: 115 outliers final: 78 residues processed: 1768 average time/residue: 0.2849 time to fit residues: 789.8402 Evaluate side-chains 1752 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 1667 time to evaluate : 1.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 676 THR Chi-restraints excluded: chain A residue 823 GLU Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1967 ASP Chi-restraints excluded: chain A residue 1993 CYS Chi-restraints excluded: chain A residue 2035 LEU Chi-restraints excluded: chain A residue 2064 ILE Chi-restraints excluded: chain A residue 2089 LEU Chi-restraints excluded: chain A residue 2127 LEU Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain A residue 2161 VAL Chi-restraints excluded: chain B residue 181 GLU Chi-restraints excluded: chain C residue 17 TYR Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 255 MET Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain E residue 15 ILE Chi-restraints excluded: chain E residue 127 THR Chi-restraints excluded: chain E residue 129 GLU Chi-restraints excluded: chain E residue 282 VAL Chi-restraints excluded: chain E residue 285 LYS Chi-restraints excluded: chain E residue 377 ILE Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain F residue 62 MET Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 176 THR Chi-restraints excluded: chain F residue 195 ILE Chi-restraints excluded: chain F residue 237 GLU Chi-restraints excluded: chain F residue 290 GLU Chi-restraints excluded: chain F residue 324 LEU Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 360 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 373 ILE Chi-restraints excluded: chain F residue 385 ASP Chi-restraints excluded: chain F residue 447 GLN Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain G residue 386 ILE Chi-restraints excluded: chain G residue 394 LEU Chi-restraints excluded: chain H residue 65 GLU Chi-restraints excluded: chain H residue 167 GLU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 218 MET Chi-restraints excluded: chain H residue 237 GLU Chi-restraints excluded: chain H residue 325 ILE Chi-restraints excluded: chain H residue 334 ARG Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain H residue 445 GLU Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 233 GLU Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 354 LEU Chi-restraints excluded: chain I residue 420 ASN Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 62 MET Chi-restraints excluded: chain J residue 101 THR Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 254 THR Chi-restraints excluded: chain J residue 255 GLN Chi-restraints excluded: chain P residue 297 MET Chi-restraints excluded: chain Q residue 77 ARG Chi-restraints excluded: chain S residue 55 LEU Chi-restraints excluded: chain T residue 36 SER Chi-restraints excluded: chain T residue 39 ILE Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain T residue 112 SER Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain U residue 109 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 23 ARG Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 74 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 130 optimal weight: 0.9990 chunk 283 optimal weight: 3.9990 chunk 391 optimal weight: 0.9990 chunk 299 optimal weight: 0.8980 chunk 121 optimal weight: 0.6980 chunk 153 optimal weight: 0.9990 chunk 44 optimal weight: 1.9990 chunk 28 optimal weight: 2.9990 chunk 429 optimal weight: 0.7980 chunk 420 optimal weight: 0.9980 chunk 267 optimal weight: 2.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 779 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2007 GLN A2149 GLN ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 323 ASN D 91 GLN E 44 ASN E 169 GLN F 275 GLN ** F 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN G 393 HIS H 277 ASN ** I 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 408 GLN ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 233 GLN P 264 HIS P 283 HIS Q 31 HIS ** Q 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 24 GLN S 89 ASN T 63 ASN U 68 GLN W 55 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.118556 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3199 r_free = 0.3199 target = 0.096834 restraints weight = 81382.752| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3251 r_free = 0.3251 target = 0.100061 restraints weight = 36020.691| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3284 r_free = 0.3284 target = 0.102144 restraints weight = 20122.332| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3305 r_free = 0.3305 target = 0.103498 restraints weight = 13267.018| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.3319 r_free = 0.3319 target = 0.104379 restraints weight = 9956.760| |-----------------------------------------------------------------------------| r_work (final): 0.3313 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7471 moved from start: 0.2694 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 44653 Z= 0.160 Angle : 0.601 10.865 61368 Z= 0.320 Chirality : 0.044 0.322 6975 Planarity : 0.004 0.053 6958 Dihedral : 21.143 177.884 8137 Min Nonbonded Distance : 1.830 Molprobity Statistics. All-atom Clashscore : 8.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.65 % Favored : 98.35 % Rotamer: Outliers : 2.69 % Allowed : 16.08 % Favored : 81.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.60 (0.12), residues: 4739 helix: 1.90 (0.11), residues: 2382 sheet: 0.40 (0.19), residues: 703 loop : 0.25 (0.15), residues: 1654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG V 78 TYR 0.034 0.002 TYR U 41 PHE 0.017 0.001 PHE B 265 TRP 0.046 0.002 TRP C 360 HIS 0.016 0.001 HIS P 264 Details of bonding type rmsd/Z covalent geometry : bond 0.00315 / 0.16 (44645) covalent geometry : angle 0.60051 / 0.32 (61359) hydrogen bonds : bond 0.04288 / 2.81 ( 2173) hydrogen bonds : angle 3.93323 / 2.86 ( 5985) metal coordination : bond 0.01383 / 0.59 ( 8) metal coordination : angle 2.42976 / 1.19 ( 9) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1812 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 1701 time to evaluate : 1.374 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 632 MET cc_start: 0.7398 (mmm) cc_final: 0.7120 (mmm) REVERT: A 635 LYS cc_start: 0.8332 (pttm) cc_final: 0.8083 (pttm) REVERT: A 640 ILE cc_start: 0.8641 (mt) cc_final: 0.8309 (mp) REVERT: A 673 ILE cc_start: 0.8572 (mt) cc_final: 0.8061 (tt) REVERT: A 684 MET cc_start: 0.7334 (tpp) cc_final: 0.7063 (tpp) REVERT: A 693 PHE cc_start: 0.6917 (m-10) cc_final: 0.6677 (m-10) REVERT: A 696 LEU cc_start: 0.8153 (tp) cc_final: 0.7943 (tp) REVERT: A 706 LYS cc_start: 0.8416 (tttp) cc_final: 0.8137 (tttp) REVERT: A 714 LYS cc_start: 0.8416 (mmmt) cc_final: 0.8203 (mmmt) REVERT: A 726 LYS cc_start: 0.8300 (tptt) cc_final: 0.7911 (tppt) REVERT: A 750 ASN cc_start: 0.8616 (m-40) cc_final: 0.8033 (m-40) REVERT: A 751 ILE cc_start: 0.9006 (mm) cc_final: 0.8611 (tt) REVERT: A 757 GLN cc_start: 0.7716 (tt0) cc_final: 0.7467 (tt0) REVERT: A 766 ASN cc_start: 0.8559 (m-40) cc_final: 0.8290 (p0) REVERT: A 772 LEU cc_start: 0.8662 (mt) cc_final: 0.8227 (mm) REVERT: A 778 LEU cc_start: 0.8636 (tp) cc_final: 0.8008 (mm) REVERT: A 782 LEU cc_start: 0.8641 (mt) cc_final: 0.8273 (mt) REVERT: A 786 TRP cc_start: 0.8563 (t60) cc_final: 0.8136 (t60) REVERT: A 789 MET cc_start: 0.7083 (mmt) cc_final: 0.6498 (mmt) REVERT: A 836 PHE cc_start: 0.7998 (m-80) cc_final: 0.7552 (m-80) REVERT: A 838 LEU cc_start: 0.8332 (tp) cc_final: 0.7903 (tt) REVERT: A 873 MET cc_start: 0.7776 (OUTLIER) cc_final: 0.7230 (tpt) REVERT: A 933 THR cc_start: 0.8483 (m) cc_final: 0.8253 (p) REVERT: A 939 GLN cc_start: 0.7690 (mm-40) cc_final: 0.7488 (mm-40) REVERT: A 945 ARG cc_start: 0.7471 (ptp90) cc_final: 0.7114 (ptp-110) REVERT: A 955 VAL cc_start: 0.8170 (t) cc_final: 0.7860 (p) REVERT: A 959 GLU cc_start: 0.8005 (tt0) cc_final: 0.7678 (tt0) REVERT: A 964 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8092 (mm) REVERT: A 968 ARG cc_start: 0.7522 (ttm110) cc_final: 0.7255 (ttm110) REVERT: A 972 ARG cc_start: 0.7412 (ttp80) cc_final: 0.7191 (ttp80) REVERT: A 1891 GLU cc_start: 0.7546 (tm-30) cc_final: 0.7289 (tm-30) REVERT: A 1892 LYS cc_start: 0.8048 (ttmm) cc_final: 0.7779 (ttmt) REVERT: A 1893 ARG cc_start: 0.8145 (mtt180) cc_final: 0.7563 (mtt90) REVERT: A 1901 LEU cc_start: 0.8659 (mt) cc_final: 0.8428 (mm) REVERT: A 1902 GLU cc_start: 0.7679 (tp30) cc_final: 0.7183 (tp30) REVERT: A 1904 ILE cc_start: 0.8214 (mt) cc_final: 0.7812 (mm) REVERT: A 1906 GLN cc_start: 0.7928 (mm110) cc_final: 0.7716 (mm110) REVERT: A 1921 GLU cc_start: 0.7491 (mp0) cc_final: 0.7254 (mp0) REVERT: A 1924 ASP cc_start: 0.7522 (m-30) cc_final: 0.7183 (m-30) REVERT: A 1967 ASP cc_start: 0.7756 (m-30) cc_final: 0.7517 (t0) REVERT: A 1983 VAL cc_start: 0.8536 (t) cc_final: 0.8096 (p) REVERT: A 1984 GLU cc_start: 0.7099 (tt0) cc_final: 0.6623 (tm-30) REVERT: A 1991 HIS cc_start: 0.6886 (t70) cc_final: 0.6645 (t70) REVERT: A 2007 GLN cc_start: 0.7843 (mt0) cc_final: 0.7573 (mt0) REVERT: A 2009 GLN cc_start: 0.7527 (tt0) cc_final: 0.7262 (tt0) REVERT: A 2013 GLU cc_start: 0.7658 (tp30) cc_final: 0.6910 (tp30) REVERT: A 2022 HIS cc_start: 0.6885 (t70) cc_final: 0.5669 (t70) REVERT: A 2023 ARG cc_start: 0.7807 (mmm160) cc_final: 0.7226 (mmm160) REVERT: A 2026 CYS cc_start: 0.7994 (m) cc_final: 0.6916 (m) REVERT: A 2034 ASP cc_start: 0.7115 (t0) cc_final: 0.6291 (t70) REVERT: A 2036 ARG cc_start: 0.7460 (ttp80) cc_final: 0.7223 (ttp-110) REVERT: A 2038 ILE cc_start: 0.8772 (mt) cc_final: 0.8466 (tp) REVERT: A 2054 GLN cc_start: 0.7571 (tm-30) cc_final: 0.7269 (tm-30) REVERT: A 2061 ARG cc_start: 0.7045 (mmm-85) cc_final: 0.6719 (mmm-85) REVERT: A 2079 LEU cc_start: 0.8994 (mt) cc_final: 0.8711 (mm) REVERT: A 2103 GLU cc_start: 0.7995 (pp20) cc_final: 0.7473 (tm-30) REVERT: A 2112 PHE cc_start: 0.8482 (t80) cc_final: 0.8204 (t80) REVERT: A 2113 CYS cc_start: 0.8138 (m) cc_final: 0.7870 (m) REVERT: A 2131 ASP cc_start: 0.7517 (p0) cc_final: 0.7309 (p0) REVERT: A 2134 VAL cc_start: 0.8413 (t) cc_final: 0.7980 (p) REVERT: A 2139 ASP cc_start: 0.7078 (t0) cc_final: 0.6874 (t70) REVERT: A 2140 TRP cc_start: 0.8326 (m100) cc_final: 0.7676 (m100) REVERT: A 2144 MET cc_start: 0.7955 (mmt) cc_final: 0.7486 (mmm) REVERT: A 2145 ASP cc_start: 0.7230 (m-30) cc_final: 0.7017 (m-30) REVERT: A 2173 GLU cc_start: 0.7406 (mt-10) cc_final: 0.6682 (mt-10) REVERT: A 2178 LYS cc_start: 0.8094 (ttmt) cc_final: 0.7856 (tttm) REVERT: A 2179 LYS cc_start: 0.8032 (tppp) cc_final: 0.7340 (tppt) REVERT: A 2185 MET cc_start: 0.7800 (ttm) cc_final: 0.7372 (ptm) REVERT: A 2188 ASP cc_start: 0.7702 (m-30) cc_final: 0.7405 (m-30) REVERT: B 181 GLU cc_start: 0.7194 (OUTLIER) cc_final: 0.6986 (tm-30) REVERT: B 314 ARG cc_start: 0.7632 (ttp-110) cc_final: 0.7113 (ttp-110) REVERT: C 5 VAL cc_start: 0.8074 (t) cc_final: 0.7815 (t) REVERT: C 33 LYS cc_start: 0.8525 (mtmm) cc_final: 0.8209 (mtmm) REVERT: C 54 LEU cc_start: 0.8928 (tp) cc_final: 0.8666 (tt) REVERT: C 61 GLN cc_start: 0.8357 (tt0) cc_final: 0.7752 (tt0) REVERT: C 82 GLU cc_start: 0.7539 (tp30) cc_final: 0.6823 (tp30) REVERT: C 85 GLN cc_start: 0.8042 (pm20) cc_final: 0.7716 (pm20) REVERT: C 111 GLU cc_start: 0.7831 (mt-10) cc_final: 0.7439 (mm-30) REVERT: C 115 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7299 (mp0) REVERT: C 149 ASP cc_start: 0.7193 (t0) cc_final: 0.6664 (t0) REVERT: C 185 LYS cc_start: 0.8599 (mtmt) cc_final: 0.8276 (mtpp) REVERT: C 187 ILE cc_start: 0.8869 (mt) cc_final: 0.8371 (mm) REVERT: C 201 VAL cc_start: 0.8745 (t) cc_final: 0.8517 (p) REVERT: C 221 ASP cc_start: 0.7559 (m-30) cc_final: 0.7032 (m-30) REVERT: C 224 LYS cc_start: 0.8344 (tttt) cc_final: 0.7757 (tttt) REVERT: C 225 LEU cc_start: 0.8418 (mt) cc_final: 0.8188 (mt) REVERT: C 226 LYS cc_start: 0.8306 (mptt) cc_final: 0.8031 (mptt) REVERT: C 245 LYS cc_start: 0.7374 (mmpt) cc_final: 0.6688 (mmtt) REVERT: C 246 LYS cc_start: 0.8032 (mmmt) cc_final: 0.7455 (mmmt) REVERT: C 267 ILE cc_start: 0.8592 (OUTLIER) cc_final: 0.8344 (pt) REVERT: C 279 GLU cc_start: 0.8102 (tp30) cc_final: 0.7707 (mm-30) REVERT: C 292 MET cc_start: 0.8202 (ptp) cc_final: 0.7948 (ptm) REVERT: C 302 ILE cc_start: 0.8620 (mt) cc_final: 0.8383 (mm) REVERT: C 332 ARG cc_start: 0.8089 (tpt-90) cc_final: 0.7764 (tpp80) REVERT: C 337 VAL cc_start: 0.8997 (t) cc_final: 0.8691 (m) REVERT: C 366 ILE cc_start: 0.8341 (tt) cc_final: 0.7925 (tp) REVERT: C 369 ASN cc_start: 0.8354 (t0) cc_final: 0.7847 (t0) REVERT: D 30 ARG cc_start: 0.8047 (ttm170) cc_final: 0.7686 (ttm170) REVERT: D 37 ASN cc_start: 0.8294 (t0) cc_final: 0.8016 (t0) REVERT: D 82 LYS cc_start: 0.8183 (mtmm) cc_final: 0.7747 (mtmm) REVERT: D 130 SER cc_start: 0.8883 (m) cc_final: 0.8363 (p) REVERT: E 22 LYS cc_start: 0.8708 (mmtp) cc_final: 0.8191 (mmtp) REVERT: E 59 LYS cc_start: 0.8188 (mtmt) cc_final: 0.7967 (mtmt) REVERT: E 60 LYS cc_start: 0.7888 (mtpp) cc_final: 0.7665 (mtpp) REVERT: E 76 LYS cc_start: 0.8357 (mtmm) cc_final: 0.7756 (mtmm) REVERT: E 100 GLU cc_start: 0.7469 (mt-10) cc_final: 0.6975 (mt-10) REVERT: E 107 LYS cc_start: 0.7799 (pttt) cc_final: 0.7228 (pttm) REVERT: E 113 MET cc_start: 0.7710 (tpt) cc_final: 0.7090 (tpp) REVERT: E 118 ARG cc_start: 0.7630 (ttm170) cc_final: 0.7313 (ttm-80) REVERT: E 161 LEU cc_start: 0.8508 (mt) cc_final: 0.8002 (mm) REVERT: E 183 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7047 (mm-30) REVERT: E 200 VAL cc_start: 0.8234 (t) cc_final: 0.7796 (m) REVERT: E 201 LYS cc_start: 0.7915 (tptm) cc_final: 0.7674 (tptm) REVERT: E 202 ARG cc_start: 0.7612 (ttt-90) cc_final: 0.7306 (ttt-90) REVERT: E 218 GLU cc_start: 0.6894 (mm-30) cc_final: 0.6513 (mm-30) REVERT: E 232 LYS cc_start: 0.8197 (tptt) cc_final: 0.7717 (tptt) REVERT: E 233 GLU cc_start: 0.7270 (tt0) cc_final: 0.6834 (tt0) REVERT: E 251 GLN cc_start: 0.8101 (mt0) cc_final: 0.7866 (mt0) REVERT: E 260 MET cc_start: 0.7792 (mmm) cc_final: 0.7481 (mmm) REVERT: E 264 MET cc_start: 0.7057 (mtm) cc_final: 0.6766 (mtm) REVERT: E 270 GLU cc_start: 0.7137 (mt-10) cc_final: 0.6885 (mt-10) REVERT: E 280 ASN cc_start: 0.8207 (m-40) cc_final: 0.7798 (m-40) REVERT: E 281 LYS cc_start: 0.8297 (mttt) cc_final: 0.7937 (mttp) REVERT: E 286 TYR cc_start: 0.8453 (m-10) cc_final: 0.8175 (m-80) REVERT: E 327 VAL cc_start: 0.8520 (t) cc_final: 0.8244 (m) REVERT: E 343 ASP cc_start: 0.6363 (t0) cc_final: 0.5805 (t0) REVERT: E 369 GLN cc_start: 0.8286 (mp10) cc_final: 0.7608 (mp10) REVERT: E 372 LYS cc_start: 0.8637 (mtpt) cc_final: 0.8332 (mttt) REVERT: E 376 LYS cc_start: 0.8573 (tptt) cc_final: 0.8203 (tppp) REVERT: E 388 GLU cc_start: 0.7437 (tp30) cc_final: 0.6808 (tp30) REVERT: E 396 GLU cc_start: 0.7748 (mt-10) cc_final: 0.7196 (mt-10) REVERT: E 422 LYS cc_start: 0.8212 (mmtp) cc_final: 0.7880 (mmtp) REVERT: E 439 ASP cc_start: 0.7542 (p0) cc_final: 0.7207 (p0) REVERT: F 18 ARG cc_start: 0.7445 (mmm-85) cc_final: 0.7083 (mmt90) REVERT: F 26 SER cc_start: 0.8143 (m) cc_final: 0.7823 (m) REVERT: F 35 ASP cc_start: 0.7524 (m-30) cc_final: 0.7315 (m-30) REVERT: F 38 GLU cc_start: 0.8054 (mm-30) cc_final: 0.7745 (mm-30) REVERT: F 41 GLN cc_start: 0.8537 (tp40) cc_final: 0.8007 (tp-100) REVERT: F 46 MET cc_start: 0.7311 (mmm) cc_final: 0.6941 (mmm) REVERT: F 61 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7371 (mm-30) REVERT: F 65 GLU cc_start: 0.7246 (tt0) cc_final: 0.6848 (tt0) REVERT: F 67 LYS cc_start: 0.8347 (tttp) cc_final: 0.7885 (ttpp) REVERT: F 83 LYS cc_start: 0.8229 (mtmm) cc_final: 0.7641 (mtmm) REVERT: F 98 THR cc_start: 0.8345 (m) cc_final: 0.8076 (t) REVERT: F 107 GLU cc_start: 0.7631 (mt-10) cc_final: 0.7066 (mt-10) REVERT: F 132 LYS cc_start: 0.7608 (ttmm) cc_final: 0.7156 (ttmm) REVERT: F 142 VAL cc_start: 0.8646 (t) cc_final: 0.8326 (m) REVERT: F 163 LEU cc_start: 0.7988 (mt) cc_final: 0.7577 (mp) REVERT: F 171 ILE cc_start: 0.8860 (mt) cc_final: 0.8481 (pt) REVERT: F 178 MET cc_start: 0.7639 (tpp) cc_final: 0.7364 (tpp) REVERT: F 183 THR cc_start: 0.8367 (m) cc_final: 0.8065 (p) REVERT: F 186 LYS cc_start: 0.8252 (mtpp) cc_final: 0.7984 (mtpp) REVERT: F 231 GLU cc_start: 0.7400 (tt0) cc_final: 0.7086 (tt0) REVERT: F 234 LYS cc_start: 0.7472 (mttt) cc_final: 0.7113 (mttt) REVERT: F 235 ARG cc_start: 0.6857 (mmm-85) cc_final: 0.6047 (mmm-85) REVERT: F 236 LYS cc_start: 0.8310 (mmtp) cc_final: 0.7968 (mmtp) REVERT: F 264 ASP cc_start: 0.7599 (t0) cc_final: 0.7224 (t70) REVERT: F 276 ILE cc_start: 0.8626 (mt) cc_final: 0.8390 (mt) REVERT: F 285 GLU cc_start: 0.7248 (mt-10) cc_final: 0.6963 (mt-10) REVERT: F 288 LYS cc_start: 0.8313 (tttt) cc_final: 0.7794 (tttt) REVERT: F 307 GLU cc_start: 0.7740 (mt-10) cc_final: 0.7537 (mt-10) REVERT: F 317 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7176 (mt-10) REVERT: F 326 MET cc_start: 0.7471 (mtt) cc_final: 0.7196 (mtt) REVERT: F 329 ASN cc_start: 0.8019 (p0) cc_final: 0.7366 (p0) REVERT: F 334 ARG cc_start: 0.7214 (ttp80) cc_final: 0.6999 (ttp80) REVERT: F 356 ILE cc_start: 0.8357 (mt) cc_final: 0.7950 (tp) REVERT: F 366 ASP cc_start: 0.7298 (m-30) cc_final: 0.6716 (m-30) REVERT: F 377 GLU cc_start: 0.7476 (tp30) cc_final: 0.7145 (tp30) REVERT: F 379 ASP cc_start: 0.7573 (t0) cc_final: 0.7214 (t0) REVERT: F 380 VAL cc_start: 0.8540 (t) cc_final: 0.8175 (p) REVERT: F 399 LEU cc_start: 0.8154 (tp) cc_final: 0.7940 (tp) REVERT: F 419 THR cc_start: 0.8155 (p) cc_final: 0.7770 (t) REVERT: F 440 THR cc_start: 0.8239 (m) cc_final: 0.7857 (p) REVERT: F 441 GLN cc_start: 0.7861 (mm-40) cc_final: 0.7329 (mm-40) REVERT: F 445 GLU cc_start: 0.7309 (mm-30) cc_final: 0.6792 (mm-30) REVERT: F 447 GLN cc_start: 0.7593 (OUTLIER) cc_final: 0.7276 (tt0) REVERT: G 22 LYS cc_start: 0.8518 (mmtm) cc_final: 0.8236 (mmtm) REVERT: G 60 LYS cc_start: 0.8520 (ptmt) cc_final: 0.8030 (ptmm) REVERT: G 64 ARG cc_start: 0.7699 (mmt-90) cc_final: 0.7347 (mmt-90) REVERT: G 90 LYS cc_start: 0.8435 (tttt) cc_final: 0.7466 (tttt) REVERT: G 100 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7318 (mt-10) REVERT: G 105 GLU cc_start: 0.7250 (mt-10) cc_final: 0.6637 (mt-10) REVERT: G 110 GLU cc_start: 0.7762 (tp30) cc_final: 0.7347 (tp30) REVERT: G 123 ARG cc_start: 0.7555 (ttm170) cc_final: 0.7277 (ttm170) REVERT: G 125 LYS cc_start: 0.7993 (mtmt) cc_final: 0.7585 (ttmm) REVERT: G 128 LYS cc_start: 0.8452 (tttt) cc_final: 0.7921 (tttt) REVERT: G 134 GLU cc_start: 0.7862 (tt0) cc_final: 0.7622 (tt0) REVERT: G 141 CYS cc_start: 0.8416 (m) cc_final: 0.7671 (m) REVERT: G 158 ILE cc_start: 0.8712 (mt) cc_final: 0.8366 (mm) REVERT: G 171 LYS cc_start: 0.8366 (mtpt) cc_final: 0.7782 (mtpt) REVERT: G 205 ARG cc_start: 0.7099 (ttt90) cc_final: 0.6839 (mtp85) REVERT: G 215 LEU cc_start: 0.7723 (tp) cc_final: 0.7375 (tp) REVERT: G 218 GLU cc_start: 0.6850 (mm-30) cc_final: 0.6518 (mm-30) REVERT: G 223 LEU cc_start: 0.8306 (tp) cc_final: 0.7749 (tt) REVERT: G 225 LYS cc_start: 0.8265 (mmpt) cc_final: 0.7898 (mmpt) REVERT: G 230 LYS cc_start: 0.8233 (mttp) cc_final: 0.7839 (mttm) REVERT: G 233 GLU cc_start: 0.7266 (tt0) cc_final: 0.6979 (tt0) REVERT: G 234 ILE cc_start: 0.8674 (mt) cc_final: 0.8363 (mm) REVERT: G 242 ASP cc_start: 0.6717 (m-30) cc_final: 0.6175 (m-30) REVERT: G 244 ASP cc_start: 0.7022 (m-30) cc_final: 0.6679 (m-30) REVERT: G 249 ARG cc_start: 0.7273 (ttm-80) cc_final: 0.6982 (ttm170) REVERT: G 254 GLN cc_start: 0.7416 (mm-40) cc_final: 0.7004 (mm-40) REVERT: G 258 SER cc_start: 0.8306 (m) cc_final: 0.7773 (p) REVERT: G 262 GLN cc_start: 0.7548 (mt0) cc_final: 0.7246 (mm-40) REVERT: G 267 LYS cc_start: 0.8054 (tttp) cc_final: 0.7126 (tttp) REVERT: G 281 LYS cc_start: 0.8178 (mtpp) cc_final: 0.7860 (mttp) REVERT: G 282 VAL cc_start: 0.8281 (t) cc_final: 0.8041 (p) REVERT: G 285 LYS cc_start: 0.8147 (ttpp) cc_final: 0.7496 (mtpp) REVERT: G 289 GLN cc_start: 0.8116 (mt0) cc_final: 0.7878 (mt0) REVERT: G 291 ILE cc_start: 0.8332 (mm) cc_final: 0.7650 (tt) REVERT: G 326 ILE cc_start: 0.8319 (mt) cc_final: 0.8028 (mm) REVERT: G 332 ASN cc_start: 0.8113 (p0) cc_final: 0.7661 (p0) REVERT: G 354 LEU cc_start: 0.8714 (tp) cc_final: 0.8399 (tt) REVERT: G 361 ILE cc_start: 0.8646 (mt) cc_final: 0.8241 (mm) REVERT: G 369 GLN cc_start: 0.8370 (mp10) cc_final: 0.8144 (mp10) REVERT: G 397 ILE cc_start: 0.8088 (mt) cc_final: 0.7877 (mt) REVERT: G 441 LYS cc_start: 0.8420 (mttt) cc_final: 0.8184 (mtpt) REVERT: G 445 LYS cc_start: 0.8413 (mttm) cc_final: 0.8036 (mttm) REVERT: G 446 ILE cc_start: 0.8366 (mt) cc_final: 0.8106 (mm) REVERT: H 22 ILE cc_start: 0.8226 (mt) cc_final: 0.7897 (mm) REVERT: H 38 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7288 (mm-30) REVERT: H 41 GLN cc_start: 0.8665 (tp-100) cc_final: 0.8442 (tp40) REVERT: H 61 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7492 (mm-30) REVERT: H 75 ILE cc_start: 0.8544 (mt) cc_final: 0.8311 (mp) REVERT: H 88 MET cc_start: 0.8002 (mmp) cc_final: 0.7753 (mmm) REVERT: H 92 GLN cc_start: 0.8170 (mm-40) cc_final: 0.7912 (mm-40) REVERT: H 107 GLU cc_start: 0.7338 (mt-10) cc_final: 0.6839 (mt-10) REVERT: H 133 GLU cc_start: 0.7154 (tt0) cc_final: 0.6781 (tt0) REVERT: H 136 GLU cc_start: 0.7231 (mt-10) cc_final: 0.6941 (mm-30) REVERT: H 144 GLU cc_start: 0.7193 (tm-30) cc_final: 0.6939 (tm-30) REVERT: H 171 ILE cc_start: 0.8379 (tt) cc_final: 0.8004 (tp) REVERT: H 181 SER cc_start: 0.7901 (t) cc_final: 0.7520 (p) REVERT: H 184 LYS cc_start: 0.8048 (ttpt) cc_final: 0.7823 (ttpt) REVERT: H 186 LYS cc_start: 0.8135 (ttpt) cc_final: 0.7817 (ttpt) REVERT: H 187 VAL cc_start: 0.8504 (t) cc_final: 0.8179 (m) REVERT: H 191 ASP cc_start: 0.7655 (m-30) cc_final: 0.7272 (m-30) REVERT: H 195 ILE cc_start: 0.8337 (mt) cc_final: 0.7885 (tt) REVERT: H 201 LYS cc_start: 0.8052 (ptmt) cc_final: 0.7608 (ptmt) REVERT: H 211 ARG cc_start: 0.7810 (ttt180) cc_final: 0.7124 (tpp80) REVERT: H 221 GLN cc_start: 0.7602 (mt0) cc_final: 0.7398 (mt0) REVERT: H 234 LYS cc_start: 0.8169 (mtmm) cc_final: 0.7849 (mtmt) REVERT: H 236 LYS cc_start: 0.8095 (ttmt) cc_final: 0.7713 (ttmt) REVERT: H 262 SER cc_start: 0.8407 (p) cc_final: 0.8038 (t) REVERT: H 275 GLN cc_start: 0.7404 (mm110) cc_final: 0.6875 (mm110) REVERT: H 303 MET cc_start: 0.7787 (mmp) cc_final: 0.7356 (mmm) REVERT: H 318 SER cc_start: 0.8673 (t) cc_final: 0.8471 (p) REVERT: H 319 ASP cc_start: 0.7488 (p0) cc_final: 0.7184 (p0) REVERT: H 336 ARG cc_start: 0.8344 (mtp180) cc_final: 0.7763 (mtp180) REVERT: H 341 GLN cc_start: 0.8371 (mm-40) cc_final: 0.7859 (mm-40) REVERT: H 352 ASP cc_start: 0.7599 (m-30) cc_final: 0.7371 (m-30) REVERT: H 368 LYS cc_start: 0.8430 (ttmt) cc_final: 0.8054 (mtpp) REVERT: H 371 LEU cc_start: 0.8354 (mt) cc_final: 0.7752 (mm) REVERT: H 378 GLU cc_start: 0.7232 (mt-10) cc_final: 0.6897 (mt-10) REVERT: H 381 GLU cc_start: 0.7844 (mp0) cc_final: 0.7511 (mp0) REVERT: H 384 GLU cc_start: 0.7577 (mm-30) cc_final: 0.7002 (mm-30) REVERT: H 387 TYR cc_start: 0.8589 (m-80) cc_final: 0.8073 (m-80) REVERT: H 392 ARG cc_start: 0.7561 (mtp180) cc_final: 0.7327 (ttp80) REVERT: H 393 ILE cc_start: 0.8067 (mt) cc_final: 0.7790 (mm) REVERT: H 414 ARG cc_start: 0.7933 (tpp80) cc_final: 0.7674 (tpp80) REVERT: H 415 LYS cc_start: 0.8425 (tptt) cc_final: 0.8174 (tptm) REVERT: H 422 GLN cc_start: 0.7999 (mm-40) cc_final: 0.7675 (mp10) REVERT: H 431 SER cc_start: 0.8300 (p) cc_final: 0.8068 (m) REVERT: H 433 PHE cc_start: 0.7881 (m-80) cc_final: 0.7257 (m-10) REVERT: I 17 SER cc_start: 0.8354 (m) cc_final: 0.7908 (t) REVERT: I 21 VAL cc_start: 0.8310 (t) cc_final: 0.8002 (m) REVERT: I 43 GLU cc_start: 0.7522 (mp0) cc_final: 0.7107 (mp0) REVERT: I 44 ASN cc_start: 0.7890 (t0) cc_final: 0.7295 (t0) REVERT: I 49 CYS cc_start: 0.8245 (m) cc_final: 0.7824 (m) REVERT: I 61 MET cc_start: 0.8225 (mmm) cc_final: 0.7877 (mmm) REVERT: I 81 LEU cc_start: 0.8261 (mt) cc_final: 0.8026 (mm) REVERT: I 108 LYS cc_start: 0.7803 (mtmt) cc_final: 0.7316 (mttp) REVERT: I 110 GLU cc_start: 0.7786 (tp30) cc_final: 0.7189 (tp30) REVERT: I 118 ARG cc_start: 0.7740 (tpp80) cc_final: 0.7379 (ttm-80) REVERT: I 124 ILE cc_start: 0.8136 (mt) cc_final: 0.7668 (tp) REVERT: I 135 VAL cc_start: 0.8282 (t) cc_final: 0.7817 (m) REVERT: I 139 THR cc_start: 0.8468 (m) cc_final: 0.7891 (p) REVERT: I 141 CYS cc_start: 0.8001 (m) cc_final: 0.7596 (t) REVERT: I 162 LYS cc_start: 0.8726 (ttmt) cc_final: 0.8351 (ttpp) REVERT: I 175 SER cc_start: 0.8143 (m) cc_final: 0.7855 (p) REVERT: I 179 SER cc_start: 0.8558 (m) cc_final: 0.8016 (p) REVERT: I 183 GLU cc_start: 0.7526 (mm-30) cc_final: 0.7192 (mm-30) REVERT: I 184 ARG cc_start: 0.7457 (mtt180) cc_final: 0.7223 (mtt180) REVERT: I 189 ASP cc_start: 0.8302 (m-30) cc_final: 0.7457 (m-30) REVERT: I 194 GLU cc_start: 0.7445 (mt-10) cc_final: 0.7071 (mt-10) REVERT: I 205 ARG cc_start: 0.7704 (tpt170) cc_final: 0.6746 (mmm160) REVERT: I 216 GLU cc_start: 0.7347 (tt0) cc_final: 0.7054 (tt0) REVERT: I 232 LYS cc_start: 0.8212 (tttp) cc_final: 0.7891 (ttmm) REVERT: I 236 GLN cc_start: 0.7567 (tt0) cc_final: 0.7269 (tt0) REVERT: I 244 ASP cc_start: 0.7382 (m-30) cc_final: 0.7005 (m-30) REVERT: I 259 MET cc_start: 0.8230 (mtp) cc_final: 0.6124 (mtp) REVERT: I 260 MET cc_start: 0.7488 (mtp) cc_final: 0.7157 (mtp) REVERT: I 265 LYS cc_start: 0.8246 (tttp) cc_final: 0.7923 (tttp) REVERT: I 267 LYS cc_start: 0.8287 (ttpp) cc_final: 0.7901 (ttpp) REVERT: I 268 LYS cc_start: 0.8112 (mtmt) cc_final: 0.7890 (mtmt) REVERT: I 274 LYS cc_start: 0.8530 (tptt) cc_final: 0.8231 (ttmt) REVERT: I 278 GLU cc_start: 0.7869 (mm-30) cc_final: 0.7307 (mm-30) REVERT: I 280 ASN cc_start: 0.8202 (m-40) cc_final: 0.7943 (m-40) REVERT: I 281 LYS cc_start: 0.8287 (mttt) cc_final: 0.7773 (mtpt) REVERT: I 284 ASN cc_start: 0.8221 (m-40) cc_final: 0.7483 (m-40) REVERT: I 285 LYS cc_start: 0.8283 (tttp) cc_final: 0.7993 (ttmm) REVERT: I 295 VAL cc_start: 0.8584 (t) cc_final: 0.8251 (m) REVERT: I 302 ASP cc_start: 0.7816 (t0) cc_final: 0.7426 (t0) REVERT: I 310 GLU cc_start: 0.7204 (mt-10) cc_final: 0.6684 (mt-10) REVERT: I 323 ILE cc_start: 0.8339 (mt) cc_final: 0.8115 (pt) REVERT: I 327 VAL cc_start: 0.8308 (t) cc_final: 0.7887 (p) REVERT: I 353 ASP cc_start: 0.7556 (m-30) cc_final: 0.7235 (m-30) REVERT: I 359 MET cc_start: 0.7412 (mtm) cc_final: 0.6482 (mtm) REVERT: I 376 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7892 (mmmm) REVERT: I 396 GLU cc_start: 0.7758 (mt-10) cc_final: 0.7479 (mt-10) REVERT: I 400 LYS cc_start: 0.8433 (ttmm) cc_final: 0.8186 (ttmm) REVERT: I 419 ILE cc_start: 0.8306 (mt) cc_final: 0.7925 (tt) REVERT: I 426 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7255 (mm-30) REVERT: I 432 GLU cc_start: 0.7416 (tt0) cc_final: 0.7133 (tp30) REVERT: I 435 GLU cc_start: 0.7743 (mm-30) cc_final: 0.7422 (mm-30) REVERT: I 436 LEU cc_start: 0.8297 (mt) cc_final: 0.7908 (mm) REVERT: J 17 THR cc_start: 0.8147 (m) cc_final: 0.7667 (p) REVERT: J 61 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7422 (mm-30) REVERT: J 71 ARG cc_start: 0.8107 (mmt-90) cc_final: 0.7874 (mmt-90) REVERT: J 92 GLN cc_start: 0.7618 (mm-40) cc_final: 0.7231 (mp10) REVERT: J 107 GLU cc_start: 0.7672 (mt-10) cc_final: 0.7441 (mt-10) REVERT: J 112 GLU cc_start: 0.7336 (tp30) cc_final: 0.7116 (tp30) REVERT: J 113 MET cc_start: 0.8031 (ptt) cc_final: 0.7606 (ptp) REVERT: J 136 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7148 (mm-30) REVERT: J 142 VAL cc_start: 0.8649 (t) cc_final: 0.8151 (m) REVERT: J 162 THR cc_start: 0.8551 (m) cc_final: 0.7867 (p) REVERT: J 168 MET cc_start: 0.7628 (ptm) cc_final: 0.7131 (ptm) REVERT: J 174 LEU cc_start: 0.7671 (mp) cc_final: 0.7375 (mt) REVERT: J 178 MET cc_start: 0.7752 (tpp) cc_final: 0.7140 (tpp) REVERT: J 201 LYS cc_start: 0.8299 (tptm) cc_final: 0.7677 (tptm) REVERT: J 204 LYS cc_start: 0.7633 (mtmm) cc_final: 0.7374 (mtmm) REVERT: J 234 LYS cc_start: 0.8031 (mtpt) cc_final: 0.7755 (mtpt) REVERT: J 246 GLU cc_start: 0.7281 (mt-10) cc_final: 0.6913 (mt-10) REVERT: J 248 ASP cc_start: 0.7308 (m-30) cc_final: 0.6975 (m-30) REVERT: J 251 ASN cc_start: 0.8083 (m-40) cc_final: 0.7796 (m110) REVERT: J 255 GLN cc_start: 0.8165 (mm110) cc_final: 0.7843 (mm-40) REVERT: J 270 SER cc_start: 0.7954 (p) cc_final: 0.7660 (t) REVERT: J 279 LYS cc_start: 0.8577 (tppt) cc_final: 0.8168 (tppp) REVERT: J 282 GLU cc_start: 0.7608 (tt0) cc_final: 0.7240 (tt0) REVERT: J 285 GLU cc_start: 0.7308 (mm-30) cc_final: 0.6647 (mm-30) REVERT: J 286 GLU cc_start: 0.7361 (mt-10) cc_final: 0.7047 (mt-10) REVERT: J 288 LYS cc_start: 0.8848 (mttm) cc_final: 0.8585 (mttp) REVERT: J 305 ASP cc_start: 0.7751 (p0) cc_final: 0.7267 (p0) REVERT: J 308 SER cc_start: 0.8588 (m) cc_final: 0.8297 (p) REVERT: J 314 ARG cc_start: 0.7484 (mmt180) cc_final: 0.6558 (mmt180) REVERT: J 319 ASP cc_start: 0.7835 (p0) cc_final: 0.7309 (p0) REVERT: J 320 MET cc_start: 0.7860 (mmt) cc_final: 0.7537 (mmp) REVERT: J 357 VAL cc_start: 0.8408 (t) cc_final: 0.8172 (m) REVERT: J 365 LYS cc_start: 0.7858 (ttpp) cc_final: 0.7551 (ttpp) REVERT: J 375 CYS cc_start: 0.7973 (m) cc_final: 0.7498 (m) REVERT: J 395 LEU cc_start: 0.8797 (mt) cc_final: 0.8550 (mm) REVERT: J 396 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7381 (mt-10) REVERT: J 417 LYS cc_start: 0.8240 (mmtm) cc_final: 0.7888 (mmtm) REVERT: J 422 GLN cc_start: 0.7996 (mm-40) cc_final: 0.7410 (mm-40) REVERT: J 430 TYR cc_start: 0.8427 (t80) cc_final: 0.7967 (t80) REVERT: J 436 GLU cc_start: 0.7090 (tm-30) cc_final: 0.6878 (tm-30) REVERT: J 437 SER cc_start: 0.8104 (t) cc_final: 0.7853 (m) REVERT: J 442 TYR cc_start: 0.7331 (m-80) cc_final: 0.6809 (m-80) REVERT: P 238 MET cc_start: 0.5398 (ttm) cc_final: 0.5069 (ttm) REVERT: Q 17 ARG cc_start: 0.7908 (ttp-170) cc_final: 0.7217 (ttp80) REVERT: Q 20 ARG cc_start: 0.8121 (mtm-85) cc_final: 0.7551 (mtm-85) REVERT: Q 32 ARG cc_start: 0.7287 (ttp80) cc_final: 0.7031 (ttp80) REVERT: Q 35 ARG cc_start: 0.8240 (mtp180) cc_final: 0.7606 (mtp85) REVERT: Q 42 ARG cc_start: 0.6779 (mtt180) cc_final: 0.6372 (mtp180) REVERT: Q 63 LEU cc_start: 0.8543 (mt) cc_final: 0.8160 (mt) REVERT: Q 64 GLU cc_start: 0.7603 (tm-30) cc_final: 0.7023 (tm-30) REVERT: Q 81 ARG cc_start: 0.8070 (tpt170) cc_final: 0.7170 (tpt170) REVERT: Q 83 LEU cc_start: 0.8580 (mt) cc_final: 0.8327 (mt) REVERT: R 59 MET cc_start: 0.8773 (tpp) cc_final: 0.8441 (tpp) REVERT: R 67 ASN cc_start: 0.8071 (m110) cc_final: 0.7564 (m110) REVERT: R 95 GLN cc_start: 0.8419 (tt0) cc_final: 0.8123 (tt0) REVERT: R 96 THR cc_start: 0.8488 (m) cc_final: 0.7802 (p) REVERT: R 109 HIS cc_start: 0.8118 (m-70) cc_final: 0.7617 (m-70) REVERT: R 113 GLU cc_start: 0.8535 (mm-30) cc_final: 0.8217 (tp30) REVERT: R 120 LYS cc_start: 0.8720 (tttp) cc_final: 0.8283 (tttp) REVERT: S 17 ARG cc_start: 0.8466 (mtm180) cc_final: 0.7703 (mtm180) REVERT: S 20 ARG cc_start: 0.8057 (mtt-85) cc_final: 0.7791 (mtt-85) REVERT: S 23 LEU cc_start: 0.8455 (mt) cc_final: 0.8208 (mm) REVERT: S 29 ARG cc_start: 0.8425 (ttm-80) cc_final: 0.8152 (ttm-80) REVERT: S 33 LEU cc_start: 0.8660 (mt) cc_final: 0.8455 (mm) REVERT: S 50 TYR cc_start: 0.8230 (t80) cc_final: 0.7988 (t80) REVERT: S 54 VAL cc_start: 0.9078 (t) cc_final: 0.8772 (p) REVERT: S 58 LEU cc_start: 0.8659 (mt) cc_final: 0.8330 (mt) REVERT: S 61 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7406 (mm-30) REVERT: S 64 GLU cc_start: 0.8079 (tt0) cc_final: 0.7746 (tt0) REVERT: S 68 ASN cc_start: 0.8635 (m-40) cc_final: 0.8211 (m-40) REVERT: S 73 ASN cc_start: 0.8250 (m-40) cc_final: 0.7875 (t0) REVERT: S 77 ARG cc_start: 0.7629 (mtm-85) cc_final: 0.7275 (mtm180) REVERT: S 81 ARG cc_start: 0.8631 (tpt170) cc_final: 0.8259 (tpt-90) REVERT: S 82 HIS cc_start: 0.8097 (m170) cc_final: 0.7502 (m90) REVERT: S 84 GLN cc_start: 0.8580 (tp40) cc_final: 0.8262 (tp-100) REVERT: S 94 ASN cc_start: 0.8751 (t0) cc_final: 0.8040 (t0) REVERT: T 40 TYR cc_start: 0.8050 (m-80) cc_final: 0.7579 (m-80) REVERT: T 41 VAL cc_start: 0.8475 (t) cc_final: 0.8172 (p) REVERT: T 43 LYS cc_start: 0.8791 (mttt) cc_final: 0.8483 (mtmm) REVERT: T 85 LYS cc_start: 0.8831 (mttm) cc_final: 0.8566 (mttm) REVERT: T 101 LEU cc_start: 0.8344 (mm) cc_final: 0.8098 (mm) REVERT: T 113 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7789 (mm-30) REVERT: T 120 LYS cc_start: 0.8451 (tttp) cc_final: 0.8086 (mtpp) REVERT: U 78 PHE cc_start: 0.8191 (m-10) cc_final: 0.7574 (m-10) REVERT: U 90 MET cc_start: 0.8130 (mmm) cc_final: 0.7831 (mmm) REVERT: U 99 TYR cc_start: 0.8473 (t80) cc_final: 0.7678 (t80) REVERT: U 121 PRO cc_start: 0.8965 (Cg_exo) cc_final: 0.7886 (Cg_endo) REVERT: U 122 LYS cc_start: 0.9033 (ptpt) cc_final: 0.8542 (ptpt) REVERT: U 125 GLN cc_start: 0.8559 (mt0) cc_final: 0.8187 (mp10) REVERT: U 128 ARG cc_start: 0.8434 (mtm180) cc_final: 0.8178 (mtp85) REVERT: V 31 LYS cc_start: 0.8830 (tttt) cc_final: 0.8490 (tttm) REVERT: V 66 ILE cc_start: 0.9070 (mt) cc_final: 0.8707 (mm) REVERT: V 67 ARG cc_start: 0.8356 (ttm-80) cc_final: 0.7682 (ttp-110) REVERT: V 70 VAL cc_start: 0.8722 (t) cc_final: 0.8410 (m) REVERT: V 73 THR cc_start: 0.8725 (m) cc_final: 0.8463 (p) REVERT: W 48 LEU cc_start: 0.8270 (mt) cc_final: 0.7870 (mt) REVERT: W 49 ARG cc_start: 0.8231 (ttp80) cc_final: 0.7802 (ttp-170) REVERT: W 52 ARG cc_start: 0.8244 (mtm-85) cc_final: 0.7896 (mtm-85) REVERT: W 53 ARG cc_start: 0.7857 (ttp-110) cc_final: 0.7542 (ttp-110) REVERT: W 54 TYR cc_start: 0.8103 (m-80) cc_final: 0.7476 (m-80) REVERT: W 56 LYS cc_start: 0.8703 (mttp) cc_final: 0.8208 (tttp) REVERT: W 63 ARG cc_start: 0.8105 (mmm-85) cc_final: 0.7664 (mmm-85) REVERT: W 65 LEU cc_start: 0.8262 (tp) cc_final: 0.7947 (tp) REVERT: W 69 ARG cc_start: 0.8522 (ttm110) cc_final: 0.8137 (mtm110) REVERT: W 78 PHE cc_start: 0.8387 (m-80) cc_final: 0.7275 (m-10) REVERT: W 85 GLN cc_start: 0.7495 (mt0) cc_final: 0.7072 (mt0) REVERT: W 90 MET cc_start: 0.7986 (mmm) cc_final: 0.7412 (mmm) REVERT: W 93 GLN cc_start: 0.8254 (tt0) cc_final: 0.7282 (tt0) REVERT: W 97 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7520 (mt-10) REVERT: W 99 TYR cc_start: 0.8752 (t80) cc_final: 0.8479 (t80) REVERT: W 108 ASN cc_start: 0.8306 (t0) cc_final: 0.8063 (t0) REVERT: W 116 ARG cc_start: 0.7578 (ttm110) cc_final: 0.7140 (ttp-110) REVERT: W 120 MET cc_start: 0.7552 (mtt) cc_final: 0.7239 (mmm) REVERT: W 122 LYS cc_start: 0.8719 (ptpt) cc_final: 0.8346 (mtmm) REVERT: W 124 ILE cc_start: 0.8791 (mt) cc_final: 0.8549 (tp) REVERT: W 128 ARG cc_start: 0.8217 (mtp180) cc_final: 0.7746 (mtp85) REVERT: W 131 ARG cc_start: 0.8614 (mtt180) cc_final: 0.8348 (ttm170) REVERT: X 25 ASN cc_start: 0.8908 (m110) cc_final: 0.8392 (m-40) REVERT: X 30 THR cc_start: 0.7981 (OUTLIER) cc_final: 0.7636 (t) REVERT: X 31 LYS cc_start: 0.8365 (ttpt) cc_final: 0.8016 (ttpt) REVERT: X 39 ARG cc_start: 0.8268 (mmt-90) cc_final: 0.7809 (tpp80) REVERT: X 40 ARG cc_start: 0.8338 (tpp80) cc_final: 0.7914 (ttm-80) REVERT: X 58 LEU cc_start: 0.8742 (tp) cc_final: 0.8356 (tp) REVERT: X 62 LEU cc_start: 0.8754 (mt) cc_final: 0.8545 (mt) REVERT: X 67 ARG cc_start: 0.8125 (ttm110) cc_final: 0.7451 (ttm110) REVERT: X 75 HIS cc_start: 0.8274 (t70) cc_final: 0.7805 (t70) REVERT: X 90 LEU cc_start: 0.8550 (OUTLIER) cc_final: 0.8326 (mm) REVERT: X 92 ARG cc_start: 0.8117 (ttp80) cc_final: 0.7466 (ttp80) outliers start: 111 outliers final: 73 residues processed: 1738 average time/residue: 0.2859 time to fit residues: 776.0951 Evaluate side-chains 1755 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 1674 time to evaluate : 1.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 627 ASP Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 823 GLU Chi-restraints excluded: chain A residue 868 LEU Chi-restraints excluded: chain A residue 873 MET Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 2064 ILE Chi-restraints excluded: chain A residue 2127 LEU Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain B residue 181 GLU Chi-restraints excluded: chain C residue 17 TYR Chi-restraints excluded: chain C residue 19 HIS Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 165 LYS Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain E residue 15 ILE Chi-restraints excluded: chain E residue 125 LYS Chi-restraints excluded: chain E residue 129 GLU Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 285 LYS Chi-restraints excluded: chain E residue 377 ILE Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 402 THR Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 435 GLU Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 237 GLU Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 360 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain F residue 447 GLN Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 259 MET Chi-restraints excluded: chain G residue 364 MET Chi-restraints excluded: chain G residue 372 LYS Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain G residue 394 LEU Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain H residue 65 GLU Chi-restraints excluded: chain H residue 97 ASP Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 167 GLU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 237 GLU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain I residue 172 LEU Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 264 MET Chi-restraints excluded: chain I residue 354 LEU Chi-restraints excluded: chain I residue 376 LYS Chi-restraints excluded: chain I residue 420 ASN Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 62 MET Chi-restraints excluded: chain J residue 385 ASP Chi-restraints excluded: chain J residue 424 ASP Chi-restraints excluded: chain Q residue 30 VAL Chi-restraints excluded: chain Q residue 77 ARG Chi-restraints excluded: chain R residue 82 HIS Chi-restraints excluded: chain S residue 55 LEU Chi-restraints excluded: chain T residue 36 SER Chi-restraints excluded: chain T residue 47 GLN Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain U residue 68 GLN Chi-restraints excluded: chain U residue 85 GLN Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 59 GLU Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 23 ARG Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 74 GLU Chi-restraints excluded: chain X residue 90 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 345 optimal weight: 3.9990 chunk 485 optimal weight: 7.9990 chunk 204 optimal weight: 0.0270 chunk 400 optimal weight: 2.9990 chunk 136 optimal weight: 3.9990 chunk 45 optimal weight: 0.6980 chunk 127 optimal weight: 4.9990 chunk 348 optimal weight: 2.9990 chunk 53 optimal weight: 2.9990 chunk 192 optimal weight: 10.0000 chunk 341 optimal weight: 0.1980 overall best weight: 1.3842 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 779 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2007 GLN ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 118 GLN E 44 ASN E 85 GLN ** E 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN H 121 GLN H 251 ASN I 181 GLN I 373 GLN J 49 GLN P 264 HIS Q 31 HIS ** Q 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 63 ASN W 55 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.117637 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.096471 restraints weight = 81553.115| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.099601 restraints weight = 36218.699| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3277 r_free = 0.3277 target = 0.101638 restraints weight = 20197.526| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.102957 restraints weight = 13277.675| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 48)----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.103819 restraints weight = 9926.923| |-----------------------------------------------------------------------------| r_work (final): 0.3294 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7483 moved from start: 0.2938 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 44653 Z= 0.209 Angle : 0.620 10.182 61368 Z= 0.330 Chirality : 0.045 0.322 6975 Planarity : 0.004 0.052 6958 Dihedral : 21.149 179.588 8137 Min Nonbonded Distance : 1.796 Molprobity Statistics. All-atom Clashscore : 9.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 3.22 % Allowed : 17.27 % Favored : 79.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.54 (0.12), residues: 4739 helix: 1.88 (0.11), residues: 2385 sheet: 0.30 (0.19), residues: 702 loop : 0.19 (0.15), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG S 99 TYR 0.042 0.002 TYR A2086 PHE 0.032 0.002 PHE I 213 TRP 0.051 0.002 TRP C 360 HIS 0.014 0.001 HIS P 264 Details of bonding type rmsd/Z covalent geometry : bond 0.00408 / 0.21 (44645) covalent geometry : angle 0.61914 / 0.33 (61359) hydrogen bonds : bond 0.04449 / 2.92 ( 2173) hydrogen bonds : angle 3.97742 / 2.90 ( 5985) metal coordination : bond 0.01784 / 0.78 ( 8) metal coordination : angle 2.62523 / 1.34 ( 9) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1833 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 133 poor density : 1700 time to evaluate : 1.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 632 MET cc_start: 0.7468 (mmm) cc_final: 0.7261 (mmm) REVERT: A 640 ILE cc_start: 0.8666 (mt) cc_final: 0.8326 (mp) REVERT: A 673 ILE cc_start: 0.8547 (mt) cc_final: 0.8060 (tt) REVERT: A 683 GLU cc_start: 0.8739 (tt0) cc_final: 0.7919 (tm-30) REVERT: A 693 PHE cc_start: 0.6918 (m-10) cc_final: 0.6696 (m-10) REVERT: A 696 LEU cc_start: 0.8202 (tp) cc_final: 0.7940 (tp) REVERT: A 706 LYS cc_start: 0.8395 (tttp) cc_final: 0.8088 (tttp) REVERT: A 714 LYS cc_start: 0.8447 (mmmt) cc_final: 0.8228 (mmmt) REVERT: A 722 ILE cc_start: 0.7986 (mp) cc_final: 0.7711 (tp) REVERT: A 726 LYS cc_start: 0.8314 (tptt) cc_final: 0.8071 (tppt) REVERT: A 749 GLN cc_start: 0.8130 (pm20) cc_final: 0.7753 (pm20) REVERT: A 750 ASN cc_start: 0.8591 (m-40) cc_final: 0.7933 (m-40) REVERT: A 751 ILE cc_start: 0.8977 (mm) cc_final: 0.8574 (tt) REVERT: A 755 LYS cc_start: 0.8979 (mtpt) cc_final: 0.8446 (mtmm) REVERT: A 757 GLN cc_start: 0.7760 (tt0) cc_final: 0.7533 (tt0) REVERT: A 766 ASN cc_start: 0.8590 (m-40) cc_final: 0.8346 (p0) REVERT: A 772 LEU cc_start: 0.8657 (mt) cc_final: 0.8256 (mm) REVERT: A 782 LEU cc_start: 0.8629 (mt) cc_final: 0.8323 (mt) REVERT: A 786 TRP cc_start: 0.8577 (t60) cc_final: 0.8157 (t60) REVERT: A 789 MET cc_start: 0.7008 (mmt) cc_final: 0.6408 (mmt) REVERT: A 791 PHE cc_start: 0.8552 (t80) cc_final: 0.8316 (t80) REVERT: A 836 PHE cc_start: 0.7963 (m-80) cc_final: 0.7535 (m-80) REVERT: A 838 LEU cc_start: 0.8355 (tp) cc_final: 0.8152 (tp) REVERT: A 945 ARG cc_start: 0.7594 (ptp90) cc_final: 0.7186 (ptp-110) REVERT: A 959 GLU cc_start: 0.7983 (tt0) cc_final: 0.7696 (tt0) REVERT: A 964 LEU cc_start: 0.8716 (OUTLIER) cc_final: 0.8113 (mm) REVERT: A 968 ARG cc_start: 0.7546 (ttm110) cc_final: 0.7269 (ttm110) REVERT: A 1891 GLU cc_start: 0.7567 (tm-30) cc_final: 0.7307 (tm-30) REVERT: A 1892 LYS cc_start: 0.8037 (ttmm) cc_final: 0.7743 (ttmt) REVERT: A 1893 ARG cc_start: 0.8123 (mtt180) cc_final: 0.7608 (mtt90) REVERT: A 1901 LEU cc_start: 0.8632 (mt) cc_final: 0.8404 (mm) REVERT: A 1902 GLU cc_start: 0.7688 (tp30) cc_final: 0.7146 (tp30) REVERT: A 1904 ILE cc_start: 0.8218 (mt) cc_final: 0.7826 (mm) REVERT: A 1906 GLN cc_start: 0.8016 (mm110) cc_final: 0.7646 (mm-40) REVERT: A 1921 GLU cc_start: 0.7497 (mp0) cc_final: 0.7265 (mp0) REVERT: A 1924 ASP cc_start: 0.7522 (m-30) cc_final: 0.7188 (m-30) REVERT: A 1967 ASP cc_start: 0.7747 (m-30) cc_final: 0.7500 (t0) REVERT: A 1983 VAL cc_start: 0.8555 (t) cc_final: 0.8110 (p) REVERT: A 1984 GLU cc_start: 0.7089 (tt0) cc_final: 0.6649 (tm-30) REVERT: A 1991 HIS cc_start: 0.6911 (t70) cc_final: 0.6597 (t70) REVERT: A 2007 GLN cc_start: 0.7887 (mt0) cc_final: 0.7532 (mt0) REVERT: A 2013 GLU cc_start: 0.7698 (tp30) cc_final: 0.6940 (tp30) REVERT: A 2014 LEU cc_start: 0.8468 (mt) cc_final: 0.8075 (mp) REVERT: A 2022 HIS cc_start: 0.6871 (t70) cc_final: 0.5566 (t70) REVERT: A 2023 ARG cc_start: 0.7775 (mmm160) cc_final: 0.7136 (mmm160) REVERT: A 2026 CYS cc_start: 0.7995 (m) cc_final: 0.6877 (m) REVERT: A 2036 ARG cc_start: 0.7530 (ttp80) cc_final: 0.7288 (ttp80) REVERT: A 2038 ILE cc_start: 0.8794 (mt) cc_final: 0.8541 (tp) REVERT: A 2045 LEU cc_start: 0.8600 (mt) cc_final: 0.8028 (mm) REVERT: A 2054 GLN cc_start: 0.7631 (tm-30) cc_final: 0.7318 (tm-30) REVERT: A 2061 ARG cc_start: 0.7139 (mmm-85) cc_final: 0.6573 (mmm-85) REVERT: A 2075 LEU cc_start: 0.8181 (mt) cc_final: 0.7501 (tp) REVERT: A 2079 LEU cc_start: 0.8968 (mt) cc_final: 0.8706 (mm) REVERT: A 2103 GLU cc_start: 0.7989 (pp20) cc_final: 0.7300 (tm-30) REVERT: A 2112 PHE cc_start: 0.8498 (t80) cc_final: 0.8195 (t80) REVERT: A 2113 CYS cc_start: 0.8148 (m) cc_final: 0.7915 (m) REVERT: A 2131 ASP cc_start: 0.7519 (p0) cc_final: 0.7306 (p0) REVERT: A 2134 VAL cc_start: 0.8416 (t) cc_final: 0.7998 (p) REVERT: A 2136 TYR cc_start: 0.7965 (t80) cc_final: 0.6883 (t80) REVERT: A 2139 ASP cc_start: 0.7114 (t0) cc_final: 0.6907 (t70) REVERT: A 2145 ASP cc_start: 0.7214 (m-30) cc_final: 0.7003 (m-30) REVERT: A 2173 GLU cc_start: 0.7403 (mt-10) cc_final: 0.6896 (mt-10) REVERT: A 2178 LYS cc_start: 0.8147 (ttmt) cc_final: 0.7931 (tttm) REVERT: A 2179 LYS cc_start: 0.8021 (tppp) cc_final: 0.7342 (tppt) REVERT: A 2185 MET cc_start: 0.7761 (ttm) cc_final: 0.7300 (tmm) REVERT: A 2188 ASP cc_start: 0.7695 (m-30) cc_final: 0.7406 (m-30) REVERT: B 314 ARG cc_start: 0.7578 (ttp-110) cc_final: 0.7091 (ttp-110) REVERT: B 320 ARG cc_start: 0.7580 (mmt90) cc_final: 0.7285 (tpp-160) REVERT: C 5 VAL cc_start: 0.8131 (t) cc_final: 0.7883 (t) REVERT: C 33 LYS cc_start: 0.8495 (mtmm) cc_final: 0.8212 (mtmm) REVERT: C 54 LEU cc_start: 0.8912 (tp) cc_final: 0.8658 (tt) REVERT: C 61 GLN cc_start: 0.8377 (tt0) cc_final: 0.7774 (tt0) REVERT: C 62 LYS cc_start: 0.8601 (mttp) cc_final: 0.8338 (ttmm) REVERT: C 111 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7500 (mm-30) REVERT: C 115 GLU cc_start: 0.7671 (mm-30) cc_final: 0.7317 (mp0) REVERT: C 149 ASP cc_start: 0.7177 (t0) cc_final: 0.6671 (t0) REVERT: C 185 LYS cc_start: 0.8653 (mtmt) cc_final: 0.8255 (mtpp) REVERT: C 187 ILE cc_start: 0.8851 (mt) cc_final: 0.8323 (tt) REVERT: C 198 GLU cc_start: 0.7883 (mp0) cc_final: 0.7392 (pm20) REVERT: C 218 ARG cc_start: 0.7517 (ttp80) cc_final: 0.7054 (ttp80) REVERT: C 221 ASP cc_start: 0.7596 (m-30) cc_final: 0.7105 (m-30) REVERT: C 224 LYS cc_start: 0.8409 (tttt) cc_final: 0.7776 (tttt) REVERT: C 225 LEU cc_start: 0.8433 (mt) cc_final: 0.8191 (mt) REVERT: C 245 LYS cc_start: 0.7502 (mmpt) cc_final: 0.6821 (mmtt) REVERT: C 246 LYS cc_start: 0.8054 (mmmt) cc_final: 0.7444 (mmmt) REVERT: C 267 ILE cc_start: 0.8572 (OUTLIER) cc_final: 0.8272 (pt) REVERT: C 279 GLU cc_start: 0.8124 (tp30) cc_final: 0.7640 (mm-30) REVERT: C 292 MET cc_start: 0.8210 (ptp) cc_final: 0.7976 (ptm) REVERT: C 302 ILE cc_start: 0.8643 (mt) cc_final: 0.8430 (mm) REVERT: C 337 VAL cc_start: 0.9012 (t) cc_final: 0.8669 (m) REVERT: C 366 ILE cc_start: 0.8334 (tt) cc_final: 0.7936 (tp) REVERT: C 369 ASN cc_start: 0.8361 (t0) cc_final: 0.7878 (t0) REVERT: C 374 ASP cc_start: 0.8398 (m-30) cc_final: 0.8047 (m-30) REVERT: D 24 ARG cc_start: 0.9054 (mtt180) cc_final: 0.8491 (mtt-85) REVERT: D 30 ARG cc_start: 0.8014 (ttm170) cc_final: 0.7678 (ttm170) REVERT: D 37 ASN cc_start: 0.8272 (t0) cc_final: 0.8032 (t0) REVERT: D 82 LYS cc_start: 0.8152 (mtmm) cc_final: 0.7725 (mtmm) REVERT: D 130 SER cc_start: 0.8917 (m) cc_final: 0.8400 (p) REVERT: E 22 LYS cc_start: 0.8594 (mmtp) cc_final: 0.8073 (mmtp) REVERT: E 60 LYS cc_start: 0.7868 (mtpp) cc_final: 0.7629 (mtpp) REVERT: E 76 LYS cc_start: 0.8377 (mtmm) cc_final: 0.7723 (mtmm) REVERT: E 100 GLU cc_start: 0.7539 (mt-10) cc_final: 0.6999 (mt-10) REVERT: E 107 LYS cc_start: 0.7812 (pttt) cc_final: 0.7331 (pttm) REVERT: E 113 MET cc_start: 0.7688 (tpt) cc_final: 0.7108 (tpp) REVERT: E 118 ARG cc_start: 0.7655 (ttm170) cc_final: 0.7284 (ttm-80) REVERT: E 134 GLU cc_start: 0.7146 (tt0) cc_final: 0.6876 (tt0) REVERT: E 161 LEU cc_start: 0.8562 (mt) cc_final: 0.8057 (mm) REVERT: E 200 VAL cc_start: 0.8239 (t) cc_final: 0.7766 (m) REVERT: E 201 LYS cc_start: 0.8014 (tptm) cc_final: 0.7768 (tptm) REVERT: E 202 ARG cc_start: 0.7579 (ttt-90) cc_final: 0.7243 (ttt-90) REVERT: E 209 TYR cc_start: 0.7524 (m-80) cc_final: 0.7279 (m-10) REVERT: E 218 GLU cc_start: 0.6976 (mm-30) cc_final: 0.6550 (mm-30) REVERT: E 225 LYS cc_start: 0.8131 (mmtt) cc_final: 0.7895 (mmtt) REVERT: E 230 LYS cc_start: 0.8007 (OUTLIER) cc_final: 0.7671 (tttp) REVERT: E 232 LYS cc_start: 0.8161 (tptt) cc_final: 0.7703 (tptt) REVERT: E 251 GLN cc_start: 0.8142 (mt0) cc_final: 0.7882 (mt0) REVERT: E 260 MET cc_start: 0.7813 (mmm) cc_final: 0.7491 (mmm) REVERT: E 264 MET cc_start: 0.7014 (mtm) cc_final: 0.6729 (mtm) REVERT: E 280 ASN cc_start: 0.8266 (m-40) cc_final: 0.7870 (m-40) REVERT: E 281 LYS cc_start: 0.8309 (mttt) cc_final: 0.7968 (mttp) REVERT: E 286 TYR cc_start: 0.8438 (m-10) cc_final: 0.8143 (m-80) REVERT: E 327 VAL cc_start: 0.8520 (t) cc_final: 0.8238 (m) REVERT: E 343 ASP cc_start: 0.6400 (t0) cc_final: 0.5805 (t0) REVERT: E 364 MET cc_start: 0.7519 (mmm) cc_final: 0.7255 (mmt) REVERT: E 372 LYS cc_start: 0.8610 (mtpt) cc_final: 0.8276 (tttt) REVERT: E 376 LYS cc_start: 0.8599 (tptt) cc_final: 0.8229 (tppp) REVERT: E 388 GLU cc_start: 0.7393 (tp30) cc_final: 0.6802 (tp30) REVERT: E 396 GLU cc_start: 0.7731 (mt-10) cc_final: 0.7188 (mt-10) REVERT: E 422 LYS cc_start: 0.8257 (mmtp) cc_final: 0.7931 (mmtp) REVERT: E 439 ASP cc_start: 0.7552 (p0) cc_final: 0.7199 (p0) REVERT: F 26 SER cc_start: 0.8139 (m) cc_final: 0.7803 (m) REVERT: F 38 GLU cc_start: 0.8051 (mm-30) cc_final: 0.7763 (mm-30) REVERT: F 41 GLN cc_start: 0.8570 (tp40) cc_final: 0.8047 (tp-100) REVERT: F 46 MET cc_start: 0.7288 (mmm) cc_final: 0.6955 (mmm) REVERT: F 61 GLU cc_start: 0.7881 (mm-30) cc_final: 0.7326 (mm-30) REVERT: F 65 GLU cc_start: 0.7242 (tt0) cc_final: 0.6870 (tt0) REVERT: F 67 LYS cc_start: 0.8357 (tttp) cc_final: 0.7902 (ttpp) REVERT: F 83 LYS cc_start: 0.8204 (mtmm) cc_final: 0.7659 (mtmm) REVERT: F 98 THR cc_start: 0.8347 (m) cc_final: 0.8087 (t) REVERT: F 107 GLU cc_start: 0.7604 (mt-10) cc_final: 0.7069 (mt-10) REVERT: F 132 LYS cc_start: 0.7630 (ttmm) cc_final: 0.7227 (ttmm) REVERT: F 142 VAL cc_start: 0.8652 (t) cc_final: 0.8329 (m) REVERT: F 163 LEU cc_start: 0.7993 (mt) cc_final: 0.7590 (mp) REVERT: F 171 ILE cc_start: 0.8859 (mt) cc_final: 0.8494 (pt) REVERT: F 178 MET cc_start: 0.7652 (tpp) cc_final: 0.7409 (tpp) REVERT: F 183 THR cc_start: 0.8401 (m) cc_final: 0.8095 (p) REVERT: F 186 LYS cc_start: 0.8280 (mtpp) cc_final: 0.7963 (mtpp) REVERT: F 234 LYS cc_start: 0.7527 (mttt) cc_final: 0.7051 (mttt) REVERT: F 235 ARG cc_start: 0.6876 (mmm-85) cc_final: 0.6579 (mmm-85) REVERT: F 236 LYS cc_start: 0.8323 (mmtp) cc_final: 0.8006 (mmtp) REVERT: F 264 ASP cc_start: 0.7618 (t0) cc_final: 0.7234 (t70) REVERT: F 276 ILE cc_start: 0.8653 (mt) cc_final: 0.8419 (mt) REVERT: F 285 GLU cc_start: 0.7263 (mt-10) cc_final: 0.6972 (mt-10) REVERT: F 288 LYS cc_start: 0.8348 (tttt) cc_final: 0.7796 (tttt) REVERT: F 307 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7553 (mt-10) REVERT: F 317 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7216 (mt-10) REVERT: F 326 MET cc_start: 0.7499 (mtt) cc_final: 0.7262 (mtt) REVERT: F 329 ASN cc_start: 0.8123 (p0) cc_final: 0.7465 (p0) REVERT: F 356 ILE cc_start: 0.8353 (mt) cc_final: 0.7922 (tp) REVERT: F 366 ASP cc_start: 0.7372 (m-30) cc_final: 0.6815 (m-30) REVERT: F 377 GLU cc_start: 0.7568 (tp30) cc_final: 0.7164 (tp30) REVERT: F 379 ASP cc_start: 0.7611 (t0) cc_final: 0.7223 (t0) REVERT: F 380 VAL cc_start: 0.8533 (t) cc_final: 0.8178 (p) REVERT: F 419 THR cc_start: 0.8156 (p) cc_final: 0.7783 (t) REVERT: F 440 THR cc_start: 0.8228 (m) cc_final: 0.7831 (p) REVERT: F 441 GLN cc_start: 0.7874 (mm-40) cc_final: 0.7348 (mm-40) REVERT: F 445 GLU cc_start: 0.7325 (mm-30) cc_final: 0.6817 (mm-30) REVERT: G 22 LYS cc_start: 0.8462 (mmtm) cc_final: 0.8199 (mmtm) REVERT: G 60 LYS cc_start: 0.8551 (ptmt) cc_final: 0.8336 (ptmm) REVERT: G 90 LYS cc_start: 0.8438 (tttt) cc_final: 0.7946 (tttt) REVERT: G 105 GLU cc_start: 0.7271 (mt-10) cc_final: 0.6647 (mt-10) REVERT: G 110 GLU cc_start: 0.7863 (tp30) cc_final: 0.7442 (tp30) REVERT: G 113 MET cc_start: 0.7525 (tpt) cc_final: 0.6925 (tpt) REVERT: G 123 ARG cc_start: 0.7635 (ttm170) cc_final: 0.7279 (ttm-80) REVERT: G 125 LYS cc_start: 0.8056 (mtmt) cc_final: 0.7583 (ttmm) REVERT: G 128 LYS cc_start: 0.8444 (tttt) cc_final: 0.7963 (tttt) REVERT: G 134 GLU cc_start: 0.7803 (tt0) cc_final: 0.7554 (tt0) REVERT: G 141 CYS cc_start: 0.8433 (m) cc_final: 0.7704 (m) REVERT: G 158 ILE cc_start: 0.8709 (mt) cc_final: 0.8377 (mm) REVERT: G 171 LYS cc_start: 0.8343 (mtpt) cc_final: 0.7783 (mtpt) REVERT: G 205 ARG cc_start: 0.7217 (ttt90) cc_final: 0.6950 (mtp85) REVERT: G 215 LEU cc_start: 0.7736 (tp) cc_final: 0.7376 (tp) REVERT: G 218 GLU cc_start: 0.6859 (mm-30) cc_final: 0.6548 (mm-30) REVERT: G 223 LEU cc_start: 0.8320 (tp) cc_final: 0.7754 (tt) REVERT: G 225 LYS cc_start: 0.8234 (mmpt) cc_final: 0.7778 (mmpt) REVERT: G 230 LYS cc_start: 0.8232 (mttp) cc_final: 0.7844 (mttm) REVERT: G 233 GLU cc_start: 0.7265 (tt0) cc_final: 0.6970 (tt0) REVERT: G 234 ILE cc_start: 0.8658 (mt) cc_final: 0.8372 (mm) REVERT: G 242 ASP cc_start: 0.6716 (m-30) cc_final: 0.6163 (m-30) REVERT: G 244 ASP cc_start: 0.7033 (m-30) cc_final: 0.6674 (m-30) REVERT: G 249 ARG cc_start: 0.7275 (ttm-80) cc_final: 0.7002 (ttm170) REVERT: G 254 GLN cc_start: 0.7415 (mm-40) cc_final: 0.6972 (mm-40) REVERT: G 258 SER cc_start: 0.8305 (m) cc_final: 0.7754 (p) REVERT: G 262 GLN cc_start: 0.7541 (mt0) cc_final: 0.7241 (mm-40) REVERT: G 267 LYS cc_start: 0.8059 (tttp) cc_final: 0.7082 (tttp) REVERT: G 276 ARG cc_start: 0.7848 (mtt90) cc_final: 0.7619 (mtt90) REVERT: G 281 LYS cc_start: 0.8178 (mtpp) cc_final: 0.7834 (mttp) REVERT: G 282 VAL cc_start: 0.8271 (t) cc_final: 0.8012 (p) REVERT: G 285 LYS cc_start: 0.8162 (ttpp) cc_final: 0.7537 (mtpp) REVERT: G 291 ILE cc_start: 0.8339 (mm) cc_final: 0.7806 (tt) REVERT: G 332 ASN cc_start: 0.8108 (p0) cc_final: 0.7670 (p0) REVERT: G 353 ASP cc_start: 0.7952 (m-30) cc_final: 0.7647 (m-30) REVERT: G 354 LEU cc_start: 0.8723 (tp) cc_final: 0.8403 (tt) REVERT: G 361 ILE cc_start: 0.8659 (mt) cc_final: 0.8248 (mm) REVERT: G 362 ARG cc_start: 0.7639 (ttp-110) cc_final: 0.6939 (ttm-80) REVERT: G 369 GLN cc_start: 0.8357 (mp10) cc_final: 0.8137 (mp10) REVERT: G 397 ILE cc_start: 0.8038 (mt) cc_final: 0.7825 (mt) REVERT: G 441 LYS cc_start: 0.8463 (mttt) cc_final: 0.8195 (mtpt) REVERT: G 445 LYS cc_start: 0.8426 (mttm) cc_final: 0.8040 (mttm) REVERT: G 446 ILE cc_start: 0.8362 (mt) cc_final: 0.8109 (mm) REVERT: H 22 ILE cc_start: 0.8289 (mt) cc_final: 0.7875 (mm) REVERT: H 38 GLU cc_start: 0.7782 (mm-30) cc_final: 0.7352 (mm-30) REVERT: H 41 GLN cc_start: 0.8665 (tp-100) cc_final: 0.8461 (tp40) REVERT: H 61 GLU cc_start: 0.7709 (mm-30) cc_final: 0.7493 (mm-30) REVERT: H 65 GLU cc_start: 0.7512 (OUTLIER) cc_final: 0.7270 (tt0) REVERT: H 75 ILE cc_start: 0.8551 (mt) cc_final: 0.8342 (mp) REVERT: H 88 MET cc_start: 0.7995 (mmp) cc_final: 0.7760 (mmm) REVERT: H 92 GLN cc_start: 0.8175 (mm-40) cc_final: 0.7914 (mm-40) REVERT: H 103 ILE cc_start: 0.8028 (pt) cc_final: 0.7581 (pt) REVERT: H 107 GLU cc_start: 0.7373 (mt-10) cc_final: 0.6879 (mt-10) REVERT: H 133 GLU cc_start: 0.7261 (tt0) cc_final: 0.6786 (tt0) REVERT: H 136 GLU cc_start: 0.7214 (mt-10) cc_final: 0.6932 (mm-30) REVERT: H 167 GLU cc_start: 0.7392 (OUTLIER) cc_final: 0.7048 (mt-10) REVERT: H 171 ILE cc_start: 0.8397 (tt) cc_final: 0.8051 (tp) REVERT: H 181 SER cc_start: 0.7932 (t) cc_final: 0.7547 (p) REVERT: H 184 LYS cc_start: 0.8073 (ttpt) cc_final: 0.7849 (ttpt) REVERT: H 186 LYS cc_start: 0.8147 (ttpt) cc_final: 0.7844 (ttpt) REVERT: H 187 VAL cc_start: 0.8523 (t) cc_final: 0.8205 (m) REVERT: H 191 ASP cc_start: 0.7679 (m-30) cc_final: 0.7303 (m-30) REVERT: H 195 ILE cc_start: 0.8357 (mt) cc_final: 0.7935 (tt) REVERT: H 201 LYS cc_start: 0.8040 (ptmt) cc_final: 0.7602 (ptmt) REVERT: H 211 ARG cc_start: 0.7806 (ttt180) cc_final: 0.7104 (tpp80) REVERT: H 221 GLN cc_start: 0.7623 (mt0) cc_final: 0.7417 (mt0) REVERT: H 234 LYS cc_start: 0.8117 (mtmm) cc_final: 0.7765 (mtmt) REVERT: H 236 LYS cc_start: 0.8121 (ttmt) cc_final: 0.7739 (ttmt) REVERT: H 262 SER cc_start: 0.8409 (p) cc_final: 0.8046 (t) REVERT: H 275 GLN cc_start: 0.7414 (mm110) cc_final: 0.6870 (mm110) REVERT: H 303 MET cc_start: 0.7815 (mmp) cc_final: 0.7318 (mmm) REVERT: H 319 ASP cc_start: 0.7501 (p0) cc_final: 0.7242 (p0) REVERT: H 336 ARG cc_start: 0.8325 (mtp180) cc_final: 0.7697 (mtp180) REVERT: H 353 ARG cc_start: 0.7489 (ttm110) cc_final: 0.7004 (ttm110) REVERT: H 368 LYS cc_start: 0.8419 (ttmt) cc_final: 0.8019 (mtpp) REVERT: H 371 LEU cc_start: 0.8293 (mt) cc_final: 0.7793 (mm) REVERT: H 378 GLU cc_start: 0.7260 (mt-10) cc_final: 0.6929 (mt-10) REVERT: H 381 GLU cc_start: 0.7798 (mp0) cc_final: 0.7562 (mp0) REVERT: H 384 GLU cc_start: 0.7612 (mm-30) cc_final: 0.6986 (mm-30) REVERT: H 392 ARG cc_start: 0.7577 (mtp180) cc_final: 0.7363 (ttp80) REVERT: H 393 ILE cc_start: 0.8044 (mt) cc_final: 0.7788 (mm) REVERT: H 414 ARG cc_start: 0.7933 (tpp80) cc_final: 0.7682 (tpp80) REVERT: H 415 LYS cc_start: 0.8438 (tptt) cc_final: 0.8108 (tptm) REVERT: H 422 GLN cc_start: 0.8065 (mm-40) cc_final: 0.7692 (mp10) REVERT: H 431 SER cc_start: 0.8332 (p) cc_final: 0.8104 (m) REVERT: H 433 PHE cc_start: 0.7879 (m-80) cc_final: 0.7402 (m-10) REVERT: I 17 SER cc_start: 0.8351 (m) cc_final: 0.7924 (t) REVERT: I 21 VAL cc_start: 0.8319 (t) cc_final: 0.7996 (m) REVERT: I 43 GLU cc_start: 0.7513 (mp0) cc_final: 0.7148 (mp0) REVERT: I 44 ASN cc_start: 0.7912 (t0) cc_final: 0.7359 (t0) REVERT: I 49 CYS cc_start: 0.8258 (m) cc_final: 0.7835 (m) REVERT: I 61 MET cc_start: 0.8234 (mmm) cc_final: 0.7852 (mmm) REVERT: I 64 ARG cc_start: 0.7904 (mmm-85) cc_final: 0.7633 (mmm-85) REVERT: I 81 LEU cc_start: 0.8283 (mt) cc_final: 0.8064 (mm) REVERT: I 108 LYS cc_start: 0.7847 (mtmt) cc_final: 0.7335 (mttp) REVERT: I 110 GLU cc_start: 0.7822 (tp30) cc_final: 0.7245 (tp30) REVERT: I 118 ARG cc_start: 0.7792 (tpp80) cc_final: 0.7495 (ttm-80) REVERT: I 124 ILE cc_start: 0.8140 (mt) cc_final: 0.7728 (tp) REVERT: I 134 GLU cc_start: 0.7724 (tt0) cc_final: 0.7420 (tm-30) REVERT: I 135 VAL cc_start: 0.8333 (t) cc_final: 0.6872 (m) REVERT: I 139 THR cc_start: 0.8454 (m) cc_final: 0.7899 (p) REVERT: I 141 CYS cc_start: 0.7978 (m) cc_final: 0.7617 (t) REVERT: I 162 LYS cc_start: 0.8718 (ttmt) cc_final: 0.8338 (ttpp) REVERT: I 175 SER cc_start: 0.8177 (m) cc_final: 0.7915 (p) REVERT: I 179 SER cc_start: 0.8618 (m) cc_final: 0.8071 (p) REVERT: I 183 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7349 (mm-30) REVERT: I 184 ARG cc_start: 0.7465 (mtt180) cc_final: 0.7258 (mtt180) REVERT: I 189 ASP cc_start: 0.8317 (m-30) cc_final: 0.8028 (m-30) REVERT: I 194 GLU cc_start: 0.7489 (mt-10) cc_final: 0.7099 (mt-10) REVERT: I 205 ARG cc_start: 0.7725 (ttt180) cc_final: 0.7504 (ttt90) REVERT: I 216 GLU cc_start: 0.7283 (tt0) cc_final: 0.7029 (tt0) REVERT: I 232 LYS cc_start: 0.8216 (tttp) cc_final: 0.7886 (ttmm) REVERT: I 236 GLN cc_start: 0.7559 (tt0) cc_final: 0.7280 (tt0) REVERT: I 244 ASP cc_start: 0.7446 (m-30) cc_final: 0.7118 (m-30) REVERT: I 256 ILE cc_start: 0.8396 (OUTLIER) cc_final: 0.8142 (tp) REVERT: I 260 MET cc_start: 0.7597 (mtp) cc_final: 0.7275 (mtp) REVERT: I 267 LYS cc_start: 0.8306 (ttpp) cc_final: 0.7872 (ttpp) REVERT: I 274 LYS cc_start: 0.8575 (tptt) cc_final: 0.8272 (ttmt) REVERT: I 278 GLU cc_start: 0.7880 (mm-30) cc_final: 0.7352 (mm-30) REVERT: I 281 LYS cc_start: 0.8267 (mttt) cc_final: 0.7814 (mtpt) REVERT: I 285 LYS cc_start: 0.8303 (tttp) cc_final: 0.7865 (ttmm) REVERT: I 295 VAL cc_start: 0.8609 (t) cc_final: 0.8275 (m) REVERT: I 302 ASP cc_start: 0.7724 (t0) cc_final: 0.7327 (t0) REVERT: I 310 GLU cc_start: 0.7172 (mt-10) cc_final: 0.6790 (mt-10) REVERT: I 323 ILE cc_start: 0.8337 (mt) cc_final: 0.8135 (pt) REVERT: I 327 VAL cc_start: 0.8288 (t) cc_final: 0.7909 (p) REVERT: I 353 ASP cc_start: 0.7545 (m-30) cc_final: 0.7200 (m-30) REVERT: I 359 MET cc_start: 0.7429 (mtm) cc_final: 0.6802 (mtm) REVERT: I 364 MET cc_start: 0.7397 (mpp) cc_final: 0.6526 (mpp) REVERT: I 376 LYS cc_start: 0.8333 (OUTLIER) cc_final: 0.7878 (mmmm) REVERT: I 400 LYS cc_start: 0.8461 (ttmm) cc_final: 0.8204 (ttmm) REVERT: I 419 ILE cc_start: 0.8302 (mt) cc_final: 0.7922 (tt) REVERT: I 426 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7222 (mm-30) REVERT: I 435 GLU cc_start: 0.7740 (mm-30) cc_final: 0.7449 (mm-30) REVERT: I 436 LEU cc_start: 0.8298 (mt) cc_final: 0.7934 (mm) REVERT: J 17 THR cc_start: 0.8169 (m) cc_final: 0.7696 (p) REVERT: J 92 GLN cc_start: 0.7615 (mm-40) cc_final: 0.7200 (mp10) REVERT: J 107 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7430 (mt-10) REVERT: J 136 GLU cc_start: 0.7559 (mt-10) cc_final: 0.7220 (mm-30) REVERT: J 142 VAL cc_start: 0.8646 (t) cc_final: 0.8164 (m) REVERT: J 162 THR cc_start: 0.8569 (m) cc_final: 0.7892 (p) REVERT: J 168 MET cc_start: 0.7564 (ptm) cc_final: 0.7257 (ptm) REVERT: J 178 MET cc_start: 0.7794 (tpp) cc_final: 0.7203 (tpp) REVERT: J 201 LYS cc_start: 0.8283 (tptm) cc_final: 0.7695 (tptm) REVERT: J 204 LYS cc_start: 0.7647 (mtmm) cc_final: 0.7441 (mtmm) REVERT: J 234 LYS cc_start: 0.8049 (mtpt) cc_final: 0.7724 (mtpt) REVERT: J 246 GLU cc_start: 0.7382 (mt-10) cc_final: 0.7010 (mt-10) REVERT: J 248 ASP cc_start: 0.7382 (m-30) cc_final: 0.7050 (m-30) REVERT: J 251 ASN cc_start: 0.8139 (m-40) cc_final: 0.7855 (m-40) REVERT: J 267 GLU cc_start: 0.7632 (mt-10) cc_final: 0.6952 (mt-10) REVERT: J 269 LYS cc_start: 0.8213 (mmtp) cc_final: 0.7778 (mmtp) REVERT: J 279 LYS cc_start: 0.8602 (tppt) cc_final: 0.8330 (tppp) REVERT: J 282 GLU cc_start: 0.7611 (tt0) cc_final: 0.7251 (tt0) REVERT: J 285 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6715 (mm-30) REVERT: J 286 GLU cc_start: 0.7350 (mt-10) cc_final: 0.7024 (mt-10) REVERT: J 288 LYS cc_start: 0.8824 (mttm) cc_final: 0.8554 (mttp) REVERT: J 299 ASP cc_start: 0.7193 (t0) cc_final: 0.6770 (t0) REVERT: J 308 SER cc_start: 0.8505 (m) cc_final: 0.8206 (p) REVERT: J 314 ARG cc_start: 0.7534 (mmt180) cc_final: 0.6592 (mmt180) REVERT: J 319 ASP cc_start: 0.7816 (p0) cc_final: 0.7247 (p0) REVERT: J 320 MET cc_start: 0.7857 (mmt) cc_final: 0.7476 (mmp) REVERT: J 357 VAL cc_start: 0.8430 (t) cc_final: 0.8117 (m) REVERT: J 365 LYS cc_start: 0.7855 (ttpp) cc_final: 0.7519 (ttpp) REVERT: J 375 CYS cc_start: 0.8004 (m) cc_final: 0.7528 (m) REVERT: J 395 LEU cc_start: 0.8781 (mt) cc_final: 0.8573 (mm) REVERT: J 396 GLU cc_start: 0.7876 (mt-10) cc_final: 0.7405 (mt-10) REVERT: J 411 LEU cc_start: 0.8432 (mt) cc_final: 0.8221 (mp) REVERT: J 414 ARG cc_start: 0.7415 (mtp-110) cc_final: 0.7209 (mtp-110) REVERT: J 417 LYS cc_start: 0.8230 (mmtm) cc_final: 0.7888 (mmtm) REVERT: J 422 GLN cc_start: 0.8021 (mm-40) cc_final: 0.7488 (mp10) REVERT: J 427 LYS cc_start: 0.8401 (mttm) cc_final: 0.7956 (mmtt) REVERT: J 430 TYR cc_start: 0.8410 (t80) cc_final: 0.7954 (t80) REVERT: J 437 SER cc_start: 0.8107 (t) cc_final: 0.7836 (m) REVERT: J 442 TYR cc_start: 0.7283 (m-80) cc_final: 0.7061 (m-80) REVERT: J 445 GLU cc_start: 0.7419 (tm-30) cc_final: 0.7032 (tm-30) REVERT: P 238 MET cc_start: 0.5396 (ttm) cc_final: 0.5066 (ttm) REVERT: Q 17 ARG cc_start: 0.7944 (ttp-170) cc_final: 0.7241 (ttp80) REVERT: Q 20 ARG cc_start: 0.8185 (mtm-85) cc_final: 0.7623 (mtm-85) REVERT: Q 32 ARG cc_start: 0.7340 (ttp80) cc_final: 0.7095 (ttp80) REVERT: Q 35 ARG cc_start: 0.8228 (mtp180) cc_final: 0.7619 (mtp85) REVERT: Q 42 ARG cc_start: 0.6887 (mtt180) cc_final: 0.6437 (mtp180) REVERT: Q 63 LEU cc_start: 0.8584 (mt) cc_final: 0.8201 (mt) REVERT: Q 64 GLU cc_start: 0.7707 (tm-30) cc_final: 0.7068 (tm-30) REVERT: Q 81 ARG cc_start: 0.8061 (tpt170) cc_final: 0.7196 (tpt170) REVERT: R 59 MET cc_start: 0.8735 (tpp) cc_final: 0.8435 (tpp) REVERT: R 67 ASN cc_start: 0.8079 (m110) cc_final: 0.7568 (m110) REVERT: R 83 TYR cc_start: 0.6953 (m-10) cc_final: 0.6620 (m-10) REVERT: R 91 SER cc_start: 0.8967 (p) cc_final: 0.8548 (t) REVERT: R 95 GLN cc_start: 0.8443 (tt0) cc_final: 0.8152 (tt0) REVERT: R 96 THR cc_start: 0.8507 (m) cc_final: 0.7832 (p) REVERT: R 109 HIS cc_start: 0.8110 (m-70) cc_final: 0.7605 (m-70) REVERT: R 113 GLU cc_start: 0.8493 (mm-30) cc_final: 0.8190 (tp30) REVERT: R 120 LYS cc_start: 0.8726 (tttp) cc_final: 0.8302 (tttp) REVERT: S 17 ARG cc_start: 0.8480 (mtm180) cc_final: 0.7753 (mtm180) REVERT: S 20 ARG cc_start: 0.8057 (mtt-85) cc_final: 0.7790 (mtt-85) REVERT: S 23 LEU cc_start: 0.8466 (mt) cc_final: 0.8237 (mm) REVERT: S 33 LEU cc_start: 0.8685 (mt) cc_final: 0.8454 (mm) REVERT: S 50 TYR cc_start: 0.8196 (t80) cc_final: 0.7980 (t80) REVERT: S 54 VAL cc_start: 0.9073 (t) cc_final: 0.8871 (p) REVERT: S 61 GLU cc_start: 0.7958 (mm-30) cc_final: 0.7448 (mm-30) REVERT: S 64 GLU cc_start: 0.8086 (tt0) cc_final: 0.7757 (tt0) REVERT: S 68 ASN cc_start: 0.8596 (m-40) cc_final: 0.8111 (m-40) REVERT: S 71 ARG cc_start: 0.7863 (ttm-80) cc_final: 0.7593 (ptm-80) REVERT: S 73 ASN cc_start: 0.8217 (m-40) cc_final: 0.7845 (t0) REVERT: S 77 ARG cc_start: 0.7612 (mtm-85) cc_final: 0.7260 (mtm180) REVERT: S 81 ARG cc_start: 0.8631 (tpt170) cc_final: 0.8338 (tpp-160) REVERT: S 82 HIS cc_start: 0.8103 (m170) cc_final: 0.7498 (m90) REVERT: S 84 GLN cc_start: 0.8566 (tp40) cc_final: 0.8263 (tp-100) REVERT: S 93 LEU cc_start: 0.8912 (mt) cc_final: 0.8663 (mm) REVERT: S 94 ASN cc_start: 0.8748 (t0) cc_final: 0.8074 (t0) REVERT: T 40 TYR cc_start: 0.8068 (m-80) cc_final: 0.7689 (m-80) REVERT: T 43 LYS cc_start: 0.8822 (mttt) cc_final: 0.8391 (ttmm) REVERT: T 85 LYS cc_start: 0.8850 (mttm) cc_final: 0.8594 (mttm) REVERT: T 101 LEU cc_start: 0.8350 (mm) cc_final: 0.8106 (mm) REVERT: T 113 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7762 (mm-30) REVERT: T 120 LYS cc_start: 0.8490 (tttp) cc_final: 0.8135 (mtpp) REVERT: U 90 MET cc_start: 0.8063 (mmm) cc_final: 0.7780 (mmm) REVERT: U 99 TYR cc_start: 0.8474 (t80) cc_final: 0.7703 (t80) REVERT: U 121 PRO cc_start: 0.8998 (Cg_exo) cc_final: 0.7929 (Cg_endo) REVERT: U 122 LYS cc_start: 0.9039 (ptpt) cc_final: 0.8565 (ptpt) REVERT: U 125 GLN cc_start: 0.8565 (mt0) cc_final: 0.8183 (mp10) REVERT: U 128 ARG cc_start: 0.8452 (mtm180) cc_final: 0.8211 (mtp85) REVERT: V 31 LYS cc_start: 0.8913 (tttt) cc_final: 0.8568 (tttm) REVERT: V 66 ILE cc_start: 0.9083 (mt) cc_final: 0.8714 (mm) REVERT: V 67 ARG cc_start: 0.8348 (ttm-80) cc_final: 0.7692 (ttp-110) REVERT: V 70 VAL cc_start: 0.8744 (t) cc_final: 0.8438 (m) REVERT: V 73 THR cc_start: 0.8755 (m) cc_final: 0.8480 (p) REVERT: W 48 LEU cc_start: 0.8291 (mt) cc_final: 0.7877 (mt) REVERT: W 49 ARG cc_start: 0.8210 (ttp80) cc_final: 0.7753 (ttp-170) REVERT: W 52 ARG cc_start: 0.8262 (mtm-85) cc_final: 0.7913 (mtm-85) REVERT: W 53 ARG cc_start: 0.7854 (ttp-110) cc_final: 0.7535 (ttp-110) REVERT: W 54 TYR cc_start: 0.8081 (m-80) cc_final: 0.7546 (m-80) REVERT: W 56 LYS cc_start: 0.8732 (mttp) cc_final: 0.8350 (tttp) REVERT: W 65 LEU cc_start: 0.8317 (tp) cc_final: 0.7979 (tp) REVERT: W 69 ARG cc_start: 0.8521 (ttm110) cc_final: 0.8156 (mtm110) REVERT: W 78 PHE cc_start: 0.8390 (m-80) cc_final: 0.7310 (m-10) REVERT: W 85 GLN cc_start: 0.7504 (mt0) cc_final: 0.7090 (mt0) REVERT: W 90 MET cc_start: 0.7984 (mmm) cc_final: 0.7413 (mmm) REVERT: W 93 GLN cc_start: 0.8304 (tt0) cc_final: 0.7340 (tt0) REVERT: W 97 GLU cc_start: 0.7871 (mt-10) cc_final: 0.7501 (mt-10) REVERT: W 99 TYR cc_start: 0.8737 (t80) cc_final: 0.8497 (t80) REVERT: W 116 ARG cc_start: 0.7613 (ttm110) cc_final: 0.7346 (ttp-110) REVERT: W 120 MET cc_start: 0.7481 (mtt) cc_final: 0.7200 (mmm) REVERT: W 122 LYS cc_start: 0.8745 (ptpt) cc_final: 0.8345 (mtmm) REVERT: W 124 ILE cc_start: 0.8844 (mt) cc_final: 0.8593 (tp) REVERT: W 128 ARG cc_start: 0.8224 (mtp180) cc_final: 0.7763 (mtp85) REVERT: W 131 ARG cc_start: 0.8628 (mtt180) cc_final: 0.8331 (ttm170) REVERT: X 25 ASN cc_start: 0.8909 (m110) cc_final: 0.8358 (m-40) REVERT: X 30 THR cc_start: 0.7952 (OUTLIER) cc_final: 0.7653 (t) REVERT: X 31 LYS cc_start: 0.8450 (ttpt) cc_final: 0.8075 (ttpt) REVERT: X 55 ARG cc_start: 0.8564 (mtt90) cc_final: 0.8250 (mtt90) REVERT: X 58 LEU cc_start: 0.8787 (tp) cc_final: 0.8386 (tp) REVERT: X 62 LEU cc_start: 0.8812 (mt) cc_final: 0.8532 (mt) REVERT: X 67 ARG cc_start: 0.8134 (ttm110) cc_final: 0.7475 (ttm110) REVERT: X 75 HIS cc_start: 0.8271 (t70) cc_final: 0.7848 (t70) REVERT: X 92 ARG cc_start: 0.8101 (ttp80) cc_final: 0.7469 (ttp80) outliers start: 133 outliers final: 93 residues processed: 1740 average time/residue: 0.2823 time to fit residues: 769.2458 Evaluate side-chains 1779 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 1678 time to evaluate : 1.367 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 674 VAL Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 823 GLU Chi-restraints excluded: chain A residue 837 LEU Chi-restraints excluded: chain A residue 868 LEU Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 1993 CYS Chi-restraints excluded: chain A residue 2015 TRP Chi-restraints excluded: chain A residue 2064 ILE Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain B residue 181 GLU Chi-restraints excluded: chain C residue 17 TYR Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 343 THR Chi-restraints excluded: chain E residue 15 ILE Chi-restraints excluded: chain E residue 28 GLU Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 125 LYS Chi-restraints excluded: chain E residue 127 THR Chi-restraints excluded: chain E residue 129 GLU Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 285 LYS Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 331 SER Chi-restraints excluded: chain E residue 346 SER Chi-restraints excluded: chain E residue 377 ILE Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 402 THR Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 435 GLU Chi-restraints excluded: chain F residue 62 MET Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 195 ILE Chi-restraints excluded: chain F residue 237 GLU Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 360 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 383 SER Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 259 MET Chi-restraints excluded: chain G residue 377 ILE Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain G residue 394 LEU Chi-restraints excluded: chain H residue 62 MET Chi-restraints excluded: chain H residue 65 GLU Chi-restraints excluded: chain H residue 97 ASP Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 167 GLU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 237 GLU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 129 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 165 LYS Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 354 LEU Chi-restraints excluded: chain I residue 376 LYS Chi-restraints excluded: chain I residue 420 ASN Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 62 MET Chi-restraints excluded: chain J residue 101 THR Chi-restraints excluded: chain J residue 176 THR Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 254 THR Chi-restraints excluded: chain J residue 424 ASP Chi-restraints excluded: chain P residue 297 MET Chi-restraints excluded: chain Q residue 30 VAL Chi-restraints excluded: chain Q residue 77 ARG Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain R residue 82 HIS Chi-restraints excluded: chain S residue 55 LEU Chi-restraints excluded: chain T residue 36 SER Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain T residue 108 LYS Chi-restraints excluded: chain U residue 85 GLN Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain U residue 109 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 23 ARG Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 74 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 285 optimal weight: 3.9990 chunk 120 optimal weight: 0.9990 chunk 178 optimal weight: 0.9980 chunk 270 optimal weight: 2.9990 chunk 205 optimal weight: 0.0670 chunk 482 optimal weight: 20.0000 chunk 454 optimal weight: 0.2980 chunk 47 optimal weight: 1.9990 chunk 13 optimal weight: 9.9990 chunk 411 optimal weight: 1.9990 chunk 490 optimal weight: 8.9990 overall best weight: 0.8722 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 670 HIS ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 779 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2007 GLN ** A2157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 44 ASN E 229 HIS E 305 HIS E 348 HIS F 447 GLN ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 41 GLN J 44 GLN J 233 GLN P 264 HIS Q 31 HIS ** Q 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 63 ASN U 68 GLN W 55 GLN W 108 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3547 r_free = 0.3547 target = 0.118568 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3210 r_free = 0.3210 target = 0.097373 restraints weight = 81730.687| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.100512 restraints weight = 36511.759| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.102540 restraints weight = 20414.525| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.103863 restraints weight = 13445.675| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 44)----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.104715 restraints weight = 10078.465| |-----------------------------------------------------------------------------| r_work (final): 0.3309 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7469 moved from start: 0.3065 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 44653 Z= 0.158 Angle : 0.603 14.682 61368 Z= 0.316 Chirality : 0.044 0.318 6975 Planarity : 0.004 0.051 6958 Dihedral : 21.126 179.845 8137 Min Nonbonded Distance : 1.878 Molprobity Statistics. All-atom Clashscore : 9.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 3.08 % Allowed : 18.50 % Favored : 78.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.58 (0.12), residues: 4739 helix: 1.94 (0.11), residues: 2376 sheet: 0.23 (0.19), residues: 709 loop : 0.23 (0.15), residues: 1654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG V 78 TYR 0.043 0.002 TYR A 621 PHE 0.029 0.001 PHE I 213 TRP 0.072 0.002 TRP C 360 HIS 0.013 0.001 HIS P 264 Details of bonding type rmsd/Z covalent geometry : bond 0.00312 / 0.16 (44645) covalent geometry : angle 0.60206 / 0.32 (61359) hydrogen bonds : bond 0.04140 / 2.70 ( 2173) hydrogen bonds : angle 3.87242 / 2.82 ( 5985) metal coordination : bond 0.01364 / 0.58 ( 8) metal coordination : angle 2.35496 / 1.17 ( 9) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1803 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 127 poor density : 1676 time to evaluate : 1.536 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 640 ILE cc_start: 0.8604 (mt) cc_final: 0.8267 (mp) REVERT: A 662 CYS cc_start: 0.6981 (p) cc_final: 0.5407 (p) REVERT: A 673 ILE cc_start: 0.8533 (mt) cc_final: 0.8187 (mt) REVERT: A 683 GLU cc_start: 0.8718 (tt0) cc_final: 0.8362 (tp30) REVERT: A 696 LEU cc_start: 0.8170 (tp) cc_final: 0.7930 (tp) REVERT: A 706 LYS cc_start: 0.8368 (tttp) cc_final: 0.8071 (tttp) REVERT: A 714 LYS cc_start: 0.8304 (mmmt) cc_final: 0.8064 (mmmt) REVERT: A 722 ILE cc_start: 0.7961 (mp) cc_final: 0.7735 (tp) REVERT: A 726 LYS cc_start: 0.8298 (tptt) cc_final: 0.7931 (tppt) REVERT: A 749 GLN cc_start: 0.8102 (pm20) cc_final: 0.7656 (pm20) REVERT: A 750 ASN cc_start: 0.8566 (m-40) cc_final: 0.7732 (m-40) REVERT: A 751 ILE cc_start: 0.8961 (mm) cc_final: 0.8558 (tt) REVERT: A 752 LYS cc_start: 0.9244 (ttpp) cc_final: 0.8813 (ptmm) REVERT: A 755 LYS cc_start: 0.8967 (mtpt) cc_final: 0.8427 (mtmm) REVERT: A 757 GLN cc_start: 0.7733 (tt0) cc_final: 0.7530 (tt0) REVERT: A 772 LEU cc_start: 0.8554 (mt) cc_final: 0.8169 (mm) REVERT: A 780 ASN cc_start: 0.7671 (m-40) cc_final: 0.7445 (m-40) REVERT: A 782 LEU cc_start: 0.8625 (mt) cc_final: 0.8321 (mt) REVERT: A 786 TRP cc_start: 0.8562 (t60) cc_final: 0.8137 (t60) REVERT: A 789 MET cc_start: 0.6961 (mmp) cc_final: 0.6344 (mmt) REVERT: A 791 PHE cc_start: 0.8528 (t80) cc_final: 0.8273 (t80) REVERT: A 836 PHE cc_start: 0.7712 (m-80) cc_final: 0.7281 (m-80) REVERT: A 838 LEU cc_start: 0.8350 (tp) cc_final: 0.7764 (tt) REVERT: A 943 MET cc_start: 0.7746 (mmm) cc_final: 0.7357 (mmm) REVERT: A 945 ARG cc_start: 0.7543 (ptp90) cc_final: 0.7189 (ptp-110) REVERT: A 952 GLU cc_start: 0.8001 (mm-30) cc_final: 0.7732 (mm-30) REVERT: A 955 VAL cc_start: 0.7992 (t) cc_final: 0.7771 (p) REVERT: A 959 GLU cc_start: 0.7959 (tt0) cc_final: 0.7474 (tt0) REVERT: A 964 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8031 (mm) REVERT: A 968 ARG cc_start: 0.7551 (ttm110) cc_final: 0.7274 (ttm110) REVERT: A 1891 GLU cc_start: 0.7541 (tm-30) cc_final: 0.7307 (tm-30) REVERT: A 1892 LYS cc_start: 0.8030 (ttmm) cc_final: 0.7726 (ttmt) REVERT: A 1893 ARG cc_start: 0.8077 (mtt180) cc_final: 0.7598 (mtt90) REVERT: A 1901 LEU cc_start: 0.8628 (mt) cc_final: 0.8404 (mm) REVERT: A 1902 GLU cc_start: 0.7659 (tp30) cc_final: 0.7111 (tp30) REVERT: A 1904 ILE cc_start: 0.8197 (mt) cc_final: 0.7817 (mm) REVERT: A 1906 GLN cc_start: 0.8045 (mm110) cc_final: 0.7742 (mm-40) REVERT: A 1921 GLU cc_start: 0.7463 (mp0) cc_final: 0.7253 (mp0) REVERT: A 1924 ASP cc_start: 0.7508 (m-30) cc_final: 0.7163 (m-30) REVERT: A 1957 ARG cc_start: 0.7721 (mtp180) cc_final: 0.7125 (mtm-85) REVERT: A 1967 ASP cc_start: 0.7723 (m-30) cc_final: 0.7484 (t0) REVERT: A 1983 VAL cc_start: 0.8563 (t) cc_final: 0.8114 (p) REVERT: A 1984 GLU cc_start: 0.7026 (tt0) cc_final: 0.6603 (tm-30) REVERT: A 1991 HIS cc_start: 0.6862 (t70) cc_final: 0.6597 (t70) REVERT: A 2007 GLN cc_start: 0.7864 (mt0) cc_final: 0.7592 (mt0) REVERT: A 2013 GLU cc_start: 0.7673 (tp30) cc_final: 0.6897 (tp30) REVERT: A 2014 LEU cc_start: 0.8470 (mt) cc_final: 0.8017 (mp) REVERT: A 2022 HIS cc_start: 0.6867 (t70) cc_final: 0.5540 (t-90) REVERT: A 2023 ARG cc_start: 0.7739 (mmm160) cc_final: 0.7016 (mmm160) REVERT: A 2026 CYS cc_start: 0.8031 (m) cc_final: 0.6964 (m) REVERT: A 2036 ARG cc_start: 0.7483 (ttp80) cc_final: 0.7166 (ttp80) REVERT: A 2038 ILE cc_start: 0.8781 (mt) cc_final: 0.8392 (tp) REVERT: A 2054 GLN cc_start: 0.7613 (tm-30) cc_final: 0.7285 (tm-30) REVERT: A 2061 ARG cc_start: 0.7057 (mmm-85) cc_final: 0.6625 (mmm-85) REVERT: A 2079 LEU cc_start: 0.8940 (mt) cc_final: 0.8652 (mm) REVERT: A 2086 TYR cc_start: 0.7315 (p90) cc_final: 0.7100 (p90) REVERT: A 2103 GLU cc_start: 0.7930 (pp20) cc_final: 0.7326 (tm-30) REVERT: A 2112 PHE cc_start: 0.8496 (t80) cc_final: 0.8237 (t80) REVERT: A 2113 CYS cc_start: 0.8152 (m) cc_final: 0.7932 (m) REVERT: A 2116 LEU cc_start: 0.8486 (mt) cc_final: 0.8253 (mm) REVERT: A 2134 VAL cc_start: 0.8400 (t) cc_final: 0.7980 (p) REVERT: A 2145 ASP cc_start: 0.7152 (m-30) cc_final: 0.6947 (m-30) REVERT: A 2173 GLU cc_start: 0.7292 (mt-10) cc_final: 0.6858 (mt-10) REVERT: A 2179 LYS cc_start: 0.8018 (tppp) cc_final: 0.7341 (tppt) REVERT: A 2188 ASP cc_start: 0.7630 (m-30) cc_final: 0.7341 (m-30) REVERT: B 314 ARG cc_start: 0.7550 (ttp-110) cc_final: 0.7046 (ttp-110) REVERT: B 320 ARG cc_start: 0.7547 (mmt90) cc_final: 0.7273 (tpp-160) REVERT: C 1 MET cc_start: 0.5522 (tmm) cc_final: 0.5275 (tmm) REVERT: C 33 LYS cc_start: 0.8475 (mtmm) cc_final: 0.8178 (mtmm) REVERT: C 61 GLN cc_start: 0.8323 (tt0) cc_final: 0.7798 (tt0) REVERT: C 62 LYS cc_start: 0.8560 (mttp) cc_final: 0.8275 (ttmm) REVERT: C 81 LYS cc_start: 0.8651 (mmmm) cc_final: 0.8364 (mmmm) REVERT: C 115 GLU cc_start: 0.7572 (mm-30) cc_final: 0.7253 (mp0) REVERT: C 149 ASP cc_start: 0.7153 (t0) cc_final: 0.6768 (t0) REVERT: C 185 LYS cc_start: 0.8622 (mtmt) cc_final: 0.8231 (mtpp) REVERT: C 187 ILE cc_start: 0.8825 (mt) cc_final: 0.8348 (mm) REVERT: C 198 GLU cc_start: 0.7864 (mp0) cc_final: 0.7342 (pm20) REVERT: C 221 ASP cc_start: 0.7506 (m-30) cc_final: 0.7081 (m-30) REVERT: C 245 LYS cc_start: 0.7516 (mmpt) cc_final: 0.6910 (mmtm) REVERT: C 246 LYS cc_start: 0.8017 (mmmt) cc_final: 0.7438 (mmmt) REVERT: C 248 PHE cc_start: 0.8281 (p90) cc_final: 0.7924 (p90) REVERT: C 267 ILE cc_start: 0.8582 (OUTLIER) cc_final: 0.8245 (pt) REVERT: C 279 GLU cc_start: 0.8084 (tp30) cc_final: 0.7665 (mm-30) REVERT: C 292 MET cc_start: 0.8211 (ptp) cc_final: 0.7982 (ptm) REVERT: C 302 ILE cc_start: 0.8625 (mt) cc_final: 0.8403 (mm) REVERT: C 337 VAL cc_start: 0.9026 (t) cc_final: 0.8675 (m) REVERT: C 366 ILE cc_start: 0.8302 (tt) cc_final: 0.7909 (tp) REVERT: C 369 ASN cc_start: 0.8361 (t0) cc_final: 0.7900 (t0) REVERT: C 374 ASP cc_start: 0.8368 (m-30) cc_final: 0.8020 (m-30) REVERT: D 24 ARG cc_start: 0.9035 (mtt180) cc_final: 0.8510 (mtt-85) REVERT: D 30 ARG cc_start: 0.8006 (ttm170) cc_final: 0.7664 (ttm170) REVERT: D 37 ASN cc_start: 0.8233 (t0) cc_final: 0.7995 (t0) REVERT: D 82 LYS cc_start: 0.8137 (mtmm) cc_final: 0.7708 (mtmm) REVERT: D 130 SER cc_start: 0.8929 (m) cc_final: 0.8402 (p) REVERT: E 22 LYS cc_start: 0.8494 (mmtp) cc_final: 0.8108 (mmtp) REVERT: E 60 LYS cc_start: 0.7849 (mtpp) cc_final: 0.7599 (mtpp) REVERT: E 76 LYS cc_start: 0.8363 (mtmm) cc_final: 0.7712 (mtmm) REVERT: E 100 GLU cc_start: 0.7517 (mt-10) cc_final: 0.6950 (mt-10) REVERT: E 107 LYS cc_start: 0.7820 (pttt) cc_final: 0.7472 (pttm) REVERT: E 110 GLU cc_start: 0.7799 (tp30) cc_final: 0.7261 (tp30) REVERT: E 113 MET cc_start: 0.7662 (tpt) cc_final: 0.7065 (tpp) REVERT: E 118 ARG cc_start: 0.7638 (ttm170) cc_final: 0.7069 (ttm-80) REVERT: E 161 LEU cc_start: 0.8536 (mt) cc_final: 0.7984 (mm) REVERT: E 200 VAL cc_start: 0.8185 (t) cc_final: 0.7705 (m) REVERT: E 202 ARG cc_start: 0.7545 (ttt-90) cc_final: 0.7227 (ttt-90) REVERT: E 218 GLU cc_start: 0.7009 (mm-30) cc_final: 0.6583 (mm-30) REVERT: E 230 LYS cc_start: 0.8030 (OUTLIER) cc_final: 0.7701 (tttp) REVERT: E 232 LYS cc_start: 0.8182 (tptt) cc_final: 0.7717 (tptt) REVERT: E 251 GLN cc_start: 0.8145 (mt0) cc_final: 0.7884 (mt0) REVERT: E 260 MET cc_start: 0.7766 (mmm) cc_final: 0.7475 (mmm) REVERT: E 264 MET cc_start: 0.7004 (mtm) cc_final: 0.6775 (mtm) REVERT: E 280 ASN cc_start: 0.8286 (m-40) cc_final: 0.7889 (m-40) REVERT: E 281 LYS cc_start: 0.8304 (mttt) cc_final: 0.7968 (mttp) REVERT: E 286 TYR cc_start: 0.8462 (m-10) cc_final: 0.8141 (m-80) REVERT: E 289 GLN cc_start: 0.7974 (OUTLIER) cc_final: 0.7688 (mt0) REVERT: E 295 VAL cc_start: 0.8384 (t) cc_final: 0.7888 (m) REVERT: E 327 VAL cc_start: 0.8555 (t) cc_final: 0.8282 (m) REVERT: E 343 ASP cc_start: 0.6377 (t0) cc_final: 0.5783 (t0) REVERT: E 376 LYS cc_start: 0.8583 (tptt) cc_final: 0.8199 (tppp) REVERT: E 388 GLU cc_start: 0.7384 (tp30) cc_final: 0.6954 (tp30) REVERT: E 392 ASN cc_start: 0.7734 (m-40) cc_final: 0.7108 (m-40) REVERT: E 396 GLU cc_start: 0.7627 (mt-10) cc_final: 0.7088 (mt-10) REVERT: E 422 LYS cc_start: 0.8227 (mmtp) cc_final: 0.7929 (mmtp) REVERT: E 439 ASP cc_start: 0.7512 (p0) cc_final: 0.7199 (p0) REVERT: F 26 SER cc_start: 0.8090 (m) cc_final: 0.7754 (m) REVERT: F 38 GLU cc_start: 0.8034 (mm-30) cc_final: 0.7747 (mm-30) REVERT: F 41 GLN cc_start: 0.8546 (tp40) cc_final: 0.8057 (tp-100) REVERT: F 46 MET cc_start: 0.7260 (mmm) cc_final: 0.6933 (mmm) REVERT: F 61 GLU cc_start: 0.7862 (mm-30) cc_final: 0.7325 (mm-30) REVERT: F 67 LYS cc_start: 0.8334 (tttp) cc_final: 0.8032 (ttpp) REVERT: F 83 LYS cc_start: 0.8195 (mtmm) cc_final: 0.7633 (mtmm) REVERT: F 107 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7006 (mt-10) REVERT: F 132 LYS cc_start: 0.7610 (ttmm) cc_final: 0.7208 (ttmm) REVERT: F 163 LEU cc_start: 0.7969 (mt) cc_final: 0.7560 (mp) REVERT: F 171 ILE cc_start: 0.8854 (mt) cc_final: 0.8487 (pt) REVERT: F 178 MET cc_start: 0.7576 (tpp) cc_final: 0.7238 (tpp) REVERT: F 183 THR cc_start: 0.8384 (m) cc_final: 0.8079 (p) REVERT: F 186 LYS cc_start: 0.8289 (mtpp) cc_final: 0.7952 (mtpp) REVERT: F 234 LYS cc_start: 0.7563 (mttt) cc_final: 0.7119 (mttt) REVERT: F 235 ARG cc_start: 0.6947 (mmm-85) cc_final: 0.6639 (mmm-85) REVERT: F 236 LYS cc_start: 0.8317 (mmtp) cc_final: 0.8008 (mmtp) REVERT: F 264 ASP cc_start: 0.7596 (t0) cc_final: 0.7199 (t70) REVERT: F 271 GLU cc_start: 0.7837 (mp0) cc_final: 0.7549 (mp0) REVERT: F 276 ILE cc_start: 0.8624 (mt) cc_final: 0.8386 (mt) REVERT: F 285 GLU cc_start: 0.7222 (mt-10) cc_final: 0.6959 (mt-10) REVERT: F 288 LYS cc_start: 0.8339 (tttt) cc_final: 0.7803 (tttt) REVERT: F 317 GLU cc_start: 0.7508 (mt-10) cc_final: 0.7218 (mt-10) REVERT: F 329 ASN cc_start: 0.8104 (p0) cc_final: 0.7587 (p0) REVERT: F 356 ILE cc_start: 0.8358 (mt) cc_final: 0.7959 (tp) REVERT: F 366 ASP cc_start: 0.7290 (m-30) cc_final: 0.6727 (m-30) REVERT: F 377 GLU cc_start: 0.7510 (tp30) cc_final: 0.7155 (tp30) REVERT: F 379 ASP cc_start: 0.7567 (t0) cc_final: 0.7184 (t0) REVERT: F 380 VAL cc_start: 0.8513 (t) cc_final: 0.8152 (p) REVERT: F 419 THR cc_start: 0.8170 (p) cc_final: 0.7780 (t) REVERT: F 440 THR cc_start: 0.8199 (m) cc_final: 0.7817 (p) REVERT: F 441 GLN cc_start: 0.7851 (mm-40) cc_final: 0.7328 (mm-40) REVERT: F 445 GLU cc_start: 0.7361 (mm-30) cc_final: 0.6793 (mm-30) REVERT: G 22 LYS cc_start: 0.8505 (mmtm) cc_final: 0.8221 (mmtm) REVERT: G 90 LYS cc_start: 0.8437 (tttt) cc_final: 0.7529 (tttt) REVERT: G 94 CYS cc_start: 0.7782 (t) cc_final: 0.7518 (t) REVERT: G 105 GLU cc_start: 0.7250 (mt-10) cc_final: 0.6687 (mt-10) REVERT: G 110 GLU cc_start: 0.7826 (tp30) cc_final: 0.7320 (tp30) REVERT: G 113 MET cc_start: 0.7473 (tpt) cc_final: 0.6921 (tpt) REVERT: G 123 ARG cc_start: 0.7613 (ttm170) cc_final: 0.7245 (ttm170) REVERT: G 125 LYS cc_start: 0.7971 (mtmt) cc_final: 0.7558 (ttmm) REVERT: G 126 GLU cc_start: 0.7249 (mt-10) cc_final: 0.6982 (mt-10) REVERT: G 128 LYS cc_start: 0.8465 (tttt) cc_final: 0.7967 (tttt) REVERT: G 134 GLU cc_start: 0.7724 (tt0) cc_final: 0.7503 (tt0) REVERT: G 141 CYS cc_start: 0.8483 (m) cc_final: 0.7784 (m) REVERT: G 158 ILE cc_start: 0.8646 (mt) cc_final: 0.8349 (mm) REVERT: G 205 ARG cc_start: 0.7228 (ttt90) cc_final: 0.6979 (mtp85) REVERT: G 215 LEU cc_start: 0.7732 (tp) cc_final: 0.7430 (tp) REVERT: G 218 GLU cc_start: 0.6835 (mm-30) cc_final: 0.6525 (mm-30) REVERT: G 223 LEU cc_start: 0.8293 (tp) cc_final: 0.7780 (tt) REVERT: G 225 LYS cc_start: 0.8215 (mmpt) cc_final: 0.7762 (mmpt) REVERT: G 230 LYS cc_start: 0.8298 (mttp) cc_final: 0.7905 (mttm) REVERT: G 233 GLU cc_start: 0.7254 (tt0) cc_final: 0.6955 (tt0) REVERT: G 234 ILE cc_start: 0.8684 (mt) cc_final: 0.8371 (mm) REVERT: G 242 ASP cc_start: 0.6679 (m-30) cc_final: 0.6157 (m-30) REVERT: G 244 ASP cc_start: 0.7002 (m-30) cc_final: 0.6653 (m-30) REVERT: G 249 ARG cc_start: 0.7236 (ttm-80) cc_final: 0.7015 (ttm170) REVERT: G 254 GLN cc_start: 0.7393 (mm-40) cc_final: 0.7018 (mm-40) REVERT: G 258 SER cc_start: 0.8305 (m) cc_final: 0.7754 (p) REVERT: G 262 GLN cc_start: 0.7480 (mt0) cc_final: 0.7182 (mm-40) REVERT: G 267 LYS cc_start: 0.8045 (tttp) cc_final: 0.7191 (tttp) REVERT: G 276 ARG cc_start: 0.7862 (mtt90) cc_final: 0.7584 (mtt90) REVERT: G 281 LYS cc_start: 0.8150 (mtpp) cc_final: 0.7825 (mttp) REVERT: G 282 VAL cc_start: 0.8278 (t) cc_final: 0.8065 (p) REVERT: G 285 LYS cc_start: 0.8053 (ttpp) cc_final: 0.7542 (ttpp) REVERT: G 289 GLN cc_start: 0.8113 (mt0) cc_final: 0.7654 (mt0) REVERT: G 291 ILE cc_start: 0.8311 (mm) cc_final: 0.7935 (tt) REVERT: G 326 ILE cc_start: 0.8360 (mt) cc_final: 0.8070 (mm) REVERT: G 332 ASN cc_start: 0.8098 (p0) cc_final: 0.7673 (p0) REVERT: G 353 ASP cc_start: 0.7908 (m-30) cc_final: 0.7621 (m-30) REVERT: G 354 LEU cc_start: 0.8719 (tp) cc_final: 0.8405 (tt) REVERT: G 361 ILE cc_start: 0.8697 (mt) cc_final: 0.8301 (mm) REVERT: G 369 GLN cc_start: 0.8343 (mp10) cc_final: 0.8102 (mp10) REVERT: G 397 ILE cc_start: 0.8029 (mt) cc_final: 0.7821 (mt) REVERT: G 402 THR cc_start: 0.8278 (t) cc_final: 0.7534 (p) REVERT: G 441 LYS cc_start: 0.8469 (mttt) cc_final: 0.8176 (mtpt) REVERT: G 445 LYS cc_start: 0.8406 (mttm) cc_final: 0.8015 (mttm) REVERT: G 446 ILE cc_start: 0.8356 (mt) cc_final: 0.8080 (mm) REVERT: H 22 ILE cc_start: 0.8326 (mt) cc_final: 0.7921 (mm) REVERT: H 38 GLU cc_start: 0.7782 (mm-30) cc_final: 0.7334 (mm-30) REVERT: H 61 GLU cc_start: 0.7673 (mm-30) cc_final: 0.7444 (mm-30) REVERT: H 75 ILE cc_start: 0.8573 (mt) cc_final: 0.8350 (mp) REVERT: H 88 MET cc_start: 0.7972 (mmp) cc_final: 0.7753 (mmm) REVERT: H 92 GLN cc_start: 0.8169 (mm-40) cc_final: 0.7903 (mm-40) REVERT: H 107 GLU cc_start: 0.7326 (mt-10) cc_final: 0.6865 (mt-10) REVERT: H 133 GLU cc_start: 0.7251 (tt0) cc_final: 0.6792 (tt0) REVERT: H 136 GLU cc_start: 0.7193 (mt-10) cc_final: 0.6965 (mm-30) REVERT: H 167 GLU cc_start: 0.7346 (mt-10) cc_final: 0.7045 (mt-10) REVERT: H 171 ILE cc_start: 0.8396 (tt) cc_final: 0.8071 (tp) REVERT: H 181 SER cc_start: 0.7912 (t) cc_final: 0.7530 (p) REVERT: H 184 LYS cc_start: 0.8048 (ttpt) cc_final: 0.7801 (ttpt) REVERT: H 186 LYS cc_start: 0.8088 (ttpt) cc_final: 0.7797 (ttpt) REVERT: H 187 VAL cc_start: 0.8515 (t) cc_final: 0.8190 (m) REVERT: H 191 ASP cc_start: 0.7654 (m-30) cc_final: 0.7296 (m-30) REVERT: H 195 ILE cc_start: 0.8365 (mt) cc_final: 0.7956 (tt) REVERT: H 201 LYS cc_start: 0.8039 (ptmt) cc_final: 0.7616 (ptmt) REVERT: H 211 ARG cc_start: 0.7783 (ttt180) cc_final: 0.7105 (tpp80) REVERT: H 221 GLN cc_start: 0.7538 (mt0) cc_final: 0.7334 (mt0) REVERT: H 233 GLN cc_start: 0.7528 (mt0) cc_final: 0.7264 (mt0) REVERT: H 234 LYS cc_start: 0.8095 (mtmm) cc_final: 0.7801 (mtmt) REVERT: H 236 LYS cc_start: 0.8118 (ttmt) cc_final: 0.7733 (ttmt) REVERT: H 262 SER cc_start: 0.8414 (p) cc_final: 0.8016 (t) REVERT: H 275 GLN cc_start: 0.7368 (mm110) cc_final: 0.6825 (mm110) REVERT: H 303 MET cc_start: 0.7757 (mmp) cc_final: 0.7332 (mmm) REVERT: H 319 ASP cc_start: 0.7450 (p0) cc_final: 0.7213 (p0) REVERT: H 336 ARG cc_start: 0.8339 (mtp180) cc_final: 0.7736 (mtp180) REVERT: H 341 GLN cc_start: 0.8421 (mm-40) cc_final: 0.7899 (mm-40) REVERT: H 352 ASP cc_start: 0.7539 (m-30) cc_final: 0.7183 (t0) REVERT: H 353 ARG cc_start: 0.7447 (ttm110) cc_final: 0.6992 (ttm110) REVERT: H 368 LYS cc_start: 0.8412 (ttmt) cc_final: 0.8026 (mtpp) REVERT: H 371 LEU cc_start: 0.8332 (mt) cc_final: 0.7800 (mm) REVERT: H 378 GLU cc_start: 0.7224 (mt-10) cc_final: 0.6889 (mt-10) REVERT: H 384 GLU cc_start: 0.7572 (mm-30) cc_final: 0.6966 (mm-30) REVERT: H 392 ARG cc_start: 0.7559 (mtp180) cc_final: 0.7337 (ttp80) REVERT: H 393 ILE cc_start: 0.8090 (mt) cc_final: 0.7810 (mm) REVERT: H 414 ARG cc_start: 0.7900 (tpp80) cc_final: 0.7632 (tpp80) REVERT: H 415 LYS cc_start: 0.8435 (tptt) cc_final: 0.8104 (tptm) REVERT: H 422 GLN cc_start: 0.8075 (mm-40) cc_final: 0.7734 (mp10) REVERT: H 431 SER cc_start: 0.8302 (p) cc_final: 0.8058 (m) REVERT: H 433 PHE cc_start: 0.7884 (m-80) cc_final: 0.7341 (m-10) REVERT: I 17 SER cc_start: 0.8350 (m) cc_final: 0.7922 (t) REVERT: I 21 VAL cc_start: 0.8294 (t) cc_final: 0.7942 (m) REVERT: I 43 GLU cc_start: 0.7440 (mp0) cc_final: 0.7048 (mp0) REVERT: I 44 ASN cc_start: 0.7887 (t0) cc_final: 0.7274 (t0) REVERT: I 49 CYS cc_start: 0.8210 (m) cc_final: 0.7815 (m) REVERT: I 61 MET cc_start: 0.8223 (mmm) cc_final: 0.7847 (mmm) REVERT: I 64 ARG cc_start: 0.7866 (mmm-85) cc_final: 0.7638 (mmm-85) REVERT: I 81 LEU cc_start: 0.8273 (mt) cc_final: 0.8047 (mm) REVERT: I 108 LYS cc_start: 0.7823 (mtmt) cc_final: 0.7303 (mttp) REVERT: I 110 GLU cc_start: 0.7782 (tp30) cc_final: 0.7209 (tp30) REVERT: I 114 GLU cc_start: 0.7435 (mt-10) cc_final: 0.7187 (mt-10) REVERT: I 118 ARG cc_start: 0.7812 (tpp80) cc_final: 0.7366 (ttm-80) REVERT: I 124 ILE cc_start: 0.8145 (mt) cc_final: 0.7753 (tp) REVERT: I 134 GLU cc_start: 0.7708 (tt0) cc_final: 0.7434 (tm-30) REVERT: I 135 VAL cc_start: 0.8351 (t) cc_final: 0.6921 (m) REVERT: I 139 THR cc_start: 0.8393 (m) cc_final: 0.7826 (p) REVERT: I 141 CYS cc_start: 0.7961 (m) cc_final: 0.7662 (t) REVERT: I 162 LYS cc_start: 0.8699 (ttmt) cc_final: 0.8336 (ttpp) REVERT: I 175 SER cc_start: 0.8146 (m) cc_final: 0.7848 (p) REVERT: I 179 SER cc_start: 0.8565 (m) cc_final: 0.8024 (p) REVERT: I 183 GLU cc_start: 0.7603 (mm-30) cc_final: 0.7293 (mm-30) REVERT: I 184 ARG cc_start: 0.7478 (mtt180) cc_final: 0.7239 (mtt180) REVERT: I 189 ASP cc_start: 0.8324 (m-30) cc_final: 0.8111 (m-30) REVERT: I 194 GLU cc_start: 0.7438 (mt-10) cc_final: 0.7085 (mt-10) REVERT: I 205 ARG cc_start: 0.7779 (ttt180) cc_final: 0.7536 (ttm-80) REVERT: I 216 GLU cc_start: 0.7306 (tt0) cc_final: 0.7064 (tt0) REVERT: I 236 GLN cc_start: 0.7523 (tt0) cc_final: 0.7241 (tt0) REVERT: I 244 ASP cc_start: 0.7407 (m-30) cc_final: 0.7094 (m-30) REVERT: I 256 ILE cc_start: 0.8403 (OUTLIER) cc_final: 0.8162 (tp) REVERT: I 260 MET cc_start: 0.7476 (mtp) cc_final: 0.7219 (mtp) REVERT: I 267 LYS cc_start: 0.8334 (ttpp) cc_final: 0.7840 (ttpp) REVERT: I 274 LYS cc_start: 0.8539 (tptt) cc_final: 0.8268 (ttmt) REVERT: I 278 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7319 (mm-30) REVERT: I 281 LYS cc_start: 0.8277 (mttt) cc_final: 0.7851 (mtpt) REVERT: I 285 LYS cc_start: 0.8275 (tttp) cc_final: 0.7826 (ttmm) REVERT: I 295 VAL cc_start: 0.8620 (t) cc_final: 0.8341 (m) REVERT: I 302 ASP cc_start: 0.7678 (t0) cc_final: 0.7287 (t0) REVERT: I 306 MET cc_start: 0.7961 (mmp) cc_final: 0.7758 (mmm) REVERT: I 310 GLU cc_start: 0.7171 (mt-10) cc_final: 0.6755 (mt-10) REVERT: I 314 TYR cc_start: 0.8424 (t80) cc_final: 0.7999 (t80) REVERT: I 323 ILE cc_start: 0.8374 (mt) cc_final: 0.8148 (pt) REVERT: I 327 VAL cc_start: 0.8296 (t) cc_final: 0.7909 (p) REVERT: I 333 ARG cc_start: 0.7685 (mmt-90) cc_final: 0.7465 (mmt-90) REVERT: I 353 ASP cc_start: 0.7512 (m-30) cc_final: 0.7166 (m-30) REVERT: I 359 MET cc_start: 0.7478 (mtm) cc_final: 0.6663 (mtm) REVERT: I 376 LYS cc_start: 0.8333 (OUTLIER) cc_final: 0.7863 (mmmm) REVERT: I 396 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7425 (mt-10) REVERT: I 400 LYS cc_start: 0.8464 (ttmm) cc_final: 0.8124 (ttmm) REVERT: I 419 ILE cc_start: 0.8272 (mt) cc_final: 0.7936 (tt) REVERT: I 435 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7424 (mm-30) REVERT: I 436 LEU cc_start: 0.8314 (mt) cc_final: 0.7931 (mm) REVERT: J 17 THR cc_start: 0.8167 (m) cc_final: 0.7695 (p) REVERT: J 92 GLN cc_start: 0.7621 (mm-40) cc_final: 0.7162 (mp10) REVERT: J 115 LYS cc_start: 0.8044 (mtmt) cc_final: 0.7792 (mtmm) REVERT: J 117 GLU cc_start: 0.7283 (tp30) cc_final: 0.7022 (tp30) REVERT: J 136 GLU cc_start: 0.7543 (mt-10) cc_final: 0.7207 (mm-30) REVERT: J 142 VAL cc_start: 0.8675 (t) cc_final: 0.8191 (m) REVERT: J 162 THR cc_start: 0.8494 (m) cc_final: 0.7790 (p) REVERT: J 178 MET cc_start: 0.7675 (tpp) cc_final: 0.7132 (tpp) REVERT: J 201 LYS cc_start: 0.8299 (tptm) cc_final: 0.7687 (tptm) REVERT: J 234 LYS cc_start: 0.8044 (mtpt) cc_final: 0.7710 (mtpt) REVERT: J 236 LYS cc_start: 0.7963 (ttpt) cc_final: 0.7630 (ttpt) REVERT: J 246 GLU cc_start: 0.7319 (mt-10) cc_final: 0.6953 (mt-10) REVERT: J 248 ASP cc_start: 0.7334 (m-30) cc_final: 0.7008 (m-30) REVERT: J 269 LYS cc_start: 0.8140 (mmtp) cc_final: 0.7792 (mmtp) REVERT: J 279 LYS cc_start: 0.8576 (tppt) cc_final: 0.8149 (tppp) REVERT: J 282 GLU cc_start: 0.7569 (tt0) cc_final: 0.7218 (tt0) REVERT: J 285 GLU cc_start: 0.7317 (mm-30) cc_final: 0.6681 (mm-30) REVERT: J 286 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6955 (mt-10) REVERT: J 288 LYS cc_start: 0.8809 (mttm) cc_final: 0.8544 (mttp) REVERT: J 299 ASP cc_start: 0.7208 (t0) cc_final: 0.6782 (t0) REVERT: J 305 ASP cc_start: 0.7758 (p0) cc_final: 0.7202 (p0) REVERT: J 308 SER cc_start: 0.8601 (m) cc_final: 0.8360 (p) REVERT: J 314 ARG cc_start: 0.7547 (mmt180) cc_final: 0.6617 (mmt180) REVERT: J 320 MET cc_start: 0.7775 (mmt) cc_final: 0.7522 (mmm) REVERT: J 357 VAL cc_start: 0.8442 (t) cc_final: 0.8128 (m) REVERT: J 365 LYS cc_start: 0.7806 (ttpp) cc_final: 0.7472 (ttpp) REVERT: J 375 CYS cc_start: 0.8002 (m) cc_final: 0.7556 (m) REVERT: J 395 LEU cc_start: 0.8798 (mt) cc_final: 0.8585 (mm) REVERT: J 396 GLU cc_start: 0.7848 (mt-10) cc_final: 0.7391 (mt-10) REVERT: J 417 LYS cc_start: 0.8218 (mmtm) cc_final: 0.7867 (mmtm) REVERT: J 422 GLN cc_start: 0.8030 (mm-40) cc_final: 0.7501 (mp10) REVERT: J 427 LYS cc_start: 0.8384 (mttm) cc_final: 0.7942 (mmtt) REVERT: J 430 TYR cc_start: 0.8355 (t80) cc_final: 0.7910 (t80) REVERT: J 436 GLU cc_start: 0.7042 (tm-30) cc_final: 0.6836 (tm-30) REVERT: J 437 SER cc_start: 0.8125 (t) cc_final: 0.7838 (m) REVERT: J 445 GLU cc_start: 0.7409 (tm-30) cc_final: 0.7015 (tm-30) REVERT: P 238 MET cc_start: 0.5369 (ttm) cc_final: 0.5051 (ttm) REVERT: Q 17 ARG cc_start: 0.7938 (ttp-170) cc_final: 0.7250 (ttp80) REVERT: Q 20 ARG cc_start: 0.8148 (mtm-85) cc_final: 0.7561 (mtm-85) REVERT: Q 32 ARG cc_start: 0.7344 (ttp80) cc_final: 0.7101 (ttp80) REVERT: Q 35 ARG cc_start: 0.8183 (mtp180) cc_final: 0.7559 (mtp85) REVERT: Q 42 ARG cc_start: 0.6921 (mtt180) cc_final: 0.6457 (mtp180) REVERT: Q 63 LEU cc_start: 0.8559 (mt) cc_final: 0.8169 (mt) REVERT: Q 64 GLU cc_start: 0.7690 (tm-30) cc_final: 0.7050 (tm-30) REVERT: Q 81 ARG cc_start: 0.8039 (tpt170) cc_final: 0.7158 (tpt170) REVERT: R 59 MET cc_start: 0.8687 (tpp) cc_final: 0.8388 (tpp) REVERT: R 62 MET cc_start: 0.8217 (mmm) cc_final: 0.7907 (mmm) REVERT: R 67 ASN cc_start: 0.8061 (m110) cc_final: 0.7548 (m110) REVERT: R 83 TYR cc_start: 0.6963 (m-10) cc_final: 0.6633 (m-10) REVERT: R 91 SER cc_start: 0.8967 (p) cc_final: 0.8541 (t) REVERT: R 95 GLN cc_start: 0.8449 (tt0) cc_final: 0.8162 (tt0) REVERT: R 96 THR cc_start: 0.8490 (m) cc_final: 0.7781 (p) REVERT: R 109 HIS cc_start: 0.8071 (m-70) cc_final: 0.7564 (m-70) REVERT: R 113 GLU cc_start: 0.8453 (mm-30) cc_final: 0.8187 (tp30) REVERT: R 120 LYS cc_start: 0.8713 (tttp) cc_final: 0.8279 (tttp) REVERT: S 20 ARG cc_start: 0.8013 (mtt-85) cc_final: 0.7773 (mtt-85) REVERT: S 23 LEU cc_start: 0.8438 (mt) cc_final: 0.8174 (mm) REVERT: S 50 TYR cc_start: 0.8134 (t80) cc_final: 0.7933 (t80) REVERT: S 61 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7389 (mm-30) REVERT: S 64 GLU cc_start: 0.8051 (tt0) cc_final: 0.7837 (tt0) REVERT: S 68 ASN cc_start: 0.8557 (m-40) cc_final: 0.8031 (m-40) REVERT: S 71 ARG cc_start: 0.7803 (ttm-80) cc_final: 0.7535 (ptm-80) REVERT: S 73 ASN cc_start: 0.8215 (m-40) cc_final: 0.7867 (t0) REVERT: S 77 ARG cc_start: 0.7514 (mtm-85) cc_final: 0.7223 (mtm180) REVERT: S 81 ARG cc_start: 0.8613 (tpt170) cc_final: 0.8332 (tpp-160) REVERT: S 82 HIS cc_start: 0.8063 (m170) cc_final: 0.7475 (m90) REVERT: S 84 GLN cc_start: 0.8532 (tp40) cc_final: 0.8215 (tp-100) REVERT: S 94 ASN cc_start: 0.8730 (t0) cc_final: 0.8044 (t0) REVERT: T 40 TYR cc_start: 0.8021 (m-80) cc_final: 0.7658 (m-80) REVERT: T 43 LYS cc_start: 0.8810 (mttt) cc_final: 0.8369 (ttmm) REVERT: T 85 LYS cc_start: 0.8842 (mttm) cc_final: 0.8589 (mttm) REVERT: T 101 LEU cc_start: 0.8331 (mm) cc_final: 0.8094 (mm) REVERT: T 113 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7687 (mm-30) REVERT: T 120 LYS cc_start: 0.8476 (tttp) cc_final: 0.8112 (mtpp) REVERT: U 90 MET cc_start: 0.7993 (mmm) cc_final: 0.7717 (mmm) REVERT: U 99 TYR cc_start: 0.8449 (t80) cc_final: 0.7683 (t80) REVERT: U 121 PRO cc_start: 0.8999 (Cg_exo) cc_final: 0.7903 (Cg_endo) REVERT: U 122 LYS cc_start: 0.9031 (ptpt) cc_final: 0.8529 (ptpt) REVERT: U 125 GLN cc_start: 0.8512 (mt0) cc_final: 0.8027 (mp10) REVERT: U 128 ARG cc_start: 0.8415 (mtm180) cc_final: 0.8201 (mtp85) REVERT: V 31 LYS cc_start: 0.8931 (tttt) cc_final: 0.8543 (tttm) REVERT: V 36 ARG cc_start: 0.8305 (mtp85) cc_final: 0.8071 (mpp80) REVERT: V 66 ILE cc_start: 0.9074 (mt) cc_final: 0.8697 (mm) REVERT: V 67 ARG cc_start: 0.8316 (ttm-80) cc_final: 0.7703 (ttp-110) REVERT: V 70 VAL cc_start: 0.8644 (t) cc_final: 0.8351 (m) REVERT: V 73 THR cc_start: 0.8767 (m) cc_final: 0.8481 (p) REVERT: W 48 LEU cc_start: 0.8290 (mt) cc_final: 0.7864 (mt) REVERT: W 49 ARG cc_start: 0.8187 (ttp80) cc_final: 0.7702 (ttp-170) REVERT: W 52 ARG cc_start: 0.8248 (mtm-85) cc_final: 0.7904 (mtm-85) REVERT: W 53 ARG cc_start: 0.7823 (ttp-110) cc_final: 0.7492 (ttp-110) REVERT: W 54 TYR cc_start: 0.8049 (m-80) cc_final: 0.7484 (m-80) REVERT: W 56 LYS cc_start: 0.8726 (mttp) cc_final: 0.8370 (tttp) REVERT: W 65 LEU cc_start: 0.8271 (tp) cc_final: 0.7927 (tp) REVERT: W 69 ARG cc_start: 0.8515 (ttm110) cc_final: 0.8143 (mtm110) REVERT: W 78 PHE cc_start: 0.8353 (m-80) cc_final: 0.7259 (m-10) REVERT: W 85 GLN cc_start: 0.7462 (mt0) cc_final: 0.7135 (mt0) REVERT: W 90 MET cc_start: 0.7943 (mmm) cc_final: 0.7378 (mmm) REVERT: W 93 GLN cc_start: 0.8277 (tt0) cc_final: 0.7291 (tt0) REVERT: W 97 GLU cc_start: 0.7833 (mt-10) cc_final: 0.7494 (mt-10) REVERT: W 99 TYR cc_start: 0.8685 (t80) cc_final: 0.8430 (t80) REVERT: W 116 ARG cc_start: 0.7622 (ttm110) cc_final: 0.7219 (ttp-110) REVERT: W 120 MET cc_start: 0.7445 (mtt) cc_final: 0.7195 (mmm) REVERT: W 122 LYS cc_start: 0.8755 (ptpt) cc_final: 0.8364 (mtmm) REVERT: W 124 ILE cc_start: 0.8835 (mt) cc_final: 0.8577 (tp) REVERT: W 128 ARG cc_start: 0.8183 (mtp180) cc_final: 0.7739 (mtp85) REVERT: W 131 ARG cc_start: 0.8623 (mtt180) cc_final: 0.8311 (ttm170) REVERT: X 25 ASN cc_start: 0.8892 (m110) cc_final: 0.8351 (m-40) REVERT: X 30 THR cc_start: 0.7970 (OUTLIER) cc_final: 0.7652 (t) REVERT: X 31 LYS cc_start: 0.8369 (ttpt) cc_final: 0.7974 (ttpt) REVERT: X 55 ARG cc_start: 0.8570 (mtt90) cc_final: 0.8260 (mtt90) REVERT: X 58 LEU cc_start: 0.8785 (tp) cc_final: 0.8374 (tp) REVERT: X 62 LEU cc_start: 0.8797 (mt) cc_final: 0.8509 (mt) REVERT: X 67 ARG cc_start: 0.8110 (ttm110) cc_final: 0.7474 (ttm110) REVERT: X 75 HIS cc_start: 0.8165 (t70) cc_final: 0.7739 (t70) REVERT: X 92 ARG cc_start: 0.8066 (ttp80) cc_final: 0.7445 (ttp80) outliers start: 127 outliers final: 92 residues processed: 1711 average time/residue: 0.2855 time to fit residues: 765.4526 Evaluate side-chains 1770 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 1671 time to evaluate : 1.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 795 HIS Chi-restraints excluded: chain A residue 823 GLU Chi-restraints excluded: chain A residue 837 LEU Chi-restraints excluded: chain A residue 868 LEU Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 2034 ASP Chi-restraints excluded: chain A residue 2064 ILE Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain C residue 17 TYR Chi-restraints excluded: chain C residue 19 HIS Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain E residue 15 ILE Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 125 LYS Chi-restraints excluded: chain E residue 129 GLU Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 285 LYS Chi-restraints excluded: chain E residue 289 GLN Chi-restraints excluded: chain E residue 346 SER Chi-restraints excluded: chain E residue 377 ILE Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 402 THR Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 435 GLU Chi-restraints excluded: chain F residue 37 LEU Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 237 GLU Chi-restraints excluded: chain F residue 290 GLU Chi-restraints excluded: chain F residue 354 LEU Chi-restraints excluded: chain F residue 360 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain F residue 447 GLN Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 259 MET Chi-restraints excluded: chain G residue 372 LYS Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain G residue 394 LEU Chi-restraints excluded: chain H residue 65 GLU Chi-restraints excluded: chain H residue 97 ASP Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 237 GLU Chi-restraints excluded: chain H residue 334 ARG Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 129 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 165 LYS Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 214 ASP Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 264 MET Chi-restraints excluded: chain I residue 354 LEU Chi-restraints excluded: chain I residue 376 LYS Chi-restraints excluded: chain I residue 420 ASN Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 62 MET Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 424 ASP Chi-restraints excluded: chain P residue 297 MET Chi-restraints excluded: chain Q residue 30 VAL Chi-restraints excluded: chain Q residue 77 ARG Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain R residue 82 HIS Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 55 LEU Chi-restraints excluded: chain T residue 36 SER Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain T residue 94 ILE Chi-restraints excluded: chain T residue 108 LYS Chi-restraints excluded: chain U residue 68 GLN Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 59 GLU Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 23 ARG Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 74 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 192 optimal weight: 6.9990 chunk 105 optimal weight: 0.8980 chunk 141 optimal weight: 0.9980 chunk 156 optimal weight: 0.6980 chunk 297 optimal weight: 0.3980 chunk 219 optimal weight: 2.9990 chunk 263 optimal weight: 1.9990 chunk 40 optimal weight: 7.9990 chunk 36 optimal weight: 2.9990 chunk 59 optimal weight: 2.9990 chunk 328 optimal weight: 2.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 766 ASN ** A 779 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2007 GLN ** A2157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 44 ASN E 348 HIS ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 316 HIS G 373 GLN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 121 GLN H 233 GLN H 251 ASN J 44 GLN P 264 HIS Q 31 HIS ** Q 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 63 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.118239 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.096595 restraints weight = 81146.823| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.099785 restraints weight = 36397.903| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3278 r_free = 0.3278 target = 0.101840 restraints weight = 20428.188| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 51)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.103169 restraints weight = 13528.668| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.104037 restraints weight = 10179.554| |-----------------------------------------------------------------------------| r_work (final): 0.3304 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7479 moved from start: 0.3192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 44653 Z= 0.168 Angle : 0.616 15.406 61368 Z= 0.323 Chirality : 0.045 0.318 6975 Planarity : 0.004 0.055 6958 Dihedral : 21.126 179.203 8137 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 3.32 % Allowed : 19.50 % Favored : 77.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.56 (0.12), residues: 4739 helix: 1.93 (0.11), residues: 2377 sheet: 0.24 (0.19), residues: 703 loop : 0.19 (0.15), residues: 1659 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG S 99 TYR 0.028 0.002 TYR H 430 PHE 0.031 0.001 PHE I 213 TRP 0.069 0.002 TRP C 360 HIS 0.011 0.001 HIS P 264 Details of bonding type rmsd/Z covalent geometry : bond 0.00334 / 0.17 (44645) covalent geometry : angle 0.61566 / 0.32 (61359) hydrogen bonds : bond 0.04165 / 2.72 ( 2173) hydrogen bonds : angle 3.87115 / 2.81 ( 5985) metal coordination : bond 0.01477 / 0.63 ( 8) metal coordination : angle 2.28776 / 1.16 ( 9) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1821 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 137 poor density : 1684 time to evaluate : 1.431 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 615 ARG cc_start: 0.6850 (mpp80) cc_final: 0.6343 (mpt-90) REVERT: A 640 ILE cc_start: 0.8593 (mt) cc_final: 0.8214 (mp) REVERT: A 673 ILE cc_start: 0.8524 (mt) cc_final: 0.8135 (tt) REVERT: A 683 GLU cc_start: 0.8720 (tt0) cc_final: 0.8333 (tp30) REVERT: A 693 PHE cc_start: 0.6942 (m-10) cc_final: 0.6713 (m-10) REVERT: A 696 LEU cc_start: 0.8149 (tp) cc_final: 0.7831 (tp) REVERT: A 706 LYS cc_start: 0.8382 (tttp) cc_final: 0.8094 (tttp) REVERT: A 714 LYS cc_start: 0.8280 (mmmt) cc_final: 0.7990 (mmmt) REVERT: A 726 LYS cc_start: 0.8276 (tptt) cc_final: 0.7860 (tppt) REVERT: A 746 ASP cc_start: 0.7094 (t0) cc_final: 0.6864 (t70) REVERT: A 749 GLN cc_start: 0.8090 (pm20) cc_final: 0.7657 (pm20) REVERT: A 750 ASN cc_start: 0.8600 (m-40) cc_final: 0.7753 (m-40) REVERT: A 751 ILE cc_start: 0.8969 (mm) cc_final: 0.8550 (tt) REVERT: A 752 LYS cc_start: 0.9210 (ttpp) cc_final: 0.8891 (ptmm) REVERT: A 755 LYS cc_start: 0.8985 (mtpt) cc_final: 0.8366 (mtmm) REVERT: A 772 LEU cc_start: 0.8559 (mt) cc_final: 0.8154 (mm) REVERT: A 780 ASN cc_start: 0.7697 (m-40) cc_final: 0.7410 (m-40) REVERT: A 782 LEU cc_start: 0.8634 (mt) cc_final: 0.8283 (mt) REVERT: A 784 GLU cc_start: 0.7817 (pt0) cc_final: 0.7391 (pt0) REVERT: A 786 TRP cc_start: 0.8589 (t60) cc_final: 0.8155 (t60) REVERT: A 789 MET cc_start: 0.6921 (mmp) cc_final: 0.6293 (mmt) REVERT: A 791 PHE cc_start: 0.8557 (t80) cc_final: 0.8312 (t80) REVERT: A 836 PHE cc_start: 0.7767 (m-80) cc_final: 0.7295 (m-80) REVERT: A 838 LEU cc_start: 0.8143 (tp) cc_final: 0.7699 (tt) REVERT: A 873 MET cc_start: 0.7717 (mmm) cc_final: 0.7229 (tpt) REVERT: A 943 MET cc_start: 0.7758 (mmm) cc_final: 0.7353 (mmm) REVERT: A 945 ARG cc_start: 0.7571 (ptp90) cc_final: 0.7214 (ptp-110) REVERT: A 952 GLU cc_start: 0.8021 (mm-30) cc_final: 0.7758 (mm-30) REVERT: A 955 VAL cc_start: 0.8008 (t) cc_final: 0.7774 (p) REVERT: A 959 GLU cc_start: 0.7985 (tt0) cc_final: 0.7506 (tt0) REVERT: A 964 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8046 (mm) REVERT: A 968 ARG cc_start: 0.7566 (ttm110) cc_final: 0.7260 (ttm110) REVERT: A 1891 GLU cc_start: 0.7561 (tm-30) cc_final: 0.7306 (tm-30) REVERT: A 1892 LYS cc_start: 0.8040 (ttmm) cc_final: 0.7726 (ttmt) REVERT: A 1893 ARG cc_start: 0.8079 (mtt180) cc_final: 0.7604 (mtt90) REVERT: A 1901 LEU cc_start: 0.8620 (mt) cc_final: 0.8398 (mm) REVERT: A 1902 GLU cc_start: 0.7656 (tp30) cc_final: 0.7083 (tp30) REVERT: A 1904 ILE cc_start: 0.8199 (mt) cc_final: 0.7818 (mm) REVERT: A 1906 GLN cc_start: 0.8075 (mm110) cc_final: 0.7744 (mm-40) REVERT: A 1924 ASP cc_start: 0.7536 (m-30) cc_final: 0.7235 (m-30) REVERT: A 1957 ARG cc_start: 0.7742 (mtp180) cc_final: 0.7215 (mtm-85) REVERT: A 1967 ASP cc_start: 0.7748 (m-30) cc_final: 0.7496 (t0) REVERT: A 1983 VAL cc_start: 0.8558 (t) cc_final: 0.8110 (p) REVERT: A 1984 GLU cc_start: 0.7046 (tt0) cc_final: 0.6624 (tm-30) REVERT: A 1991 HIS cc_start: 0.6865 (t70) cc_final: 0.6609 (t70) REVERT: A 2007 GLN cc_start: 0.7910 (mt0) cc_final: 0.7534 (mt0) REVERT: A 2013 GLU cc_start: 0.7685 (tp30) cc_final: 0.6890 (tp30) REVERT: A 2014 LEU cc_start: 0.8460 (mt) cc_final: 0.8001 (mp) REVERT: A 2022 HIS cc_start: 0.6884 (t70) cc_final: 0.5526 (t-90) REVERT: A 2023 ARG cc_start: 0.7744 (mmm160) cc_final: 0.7011 (mmm160) REVERT: A 2026 CYS cc_start: 0.8133 (m) cc_final: 0.7144 (m) REVERT: A 2032 PHE cc_start: 0.8320 (m-80) cc_final: 0.8114 (m-80) REVERT: A 2036 ARG cc_start: 0.7545 (ttp80) cc_final: 0.7218 (ttp80) REVERT: A 2038 ILE cc_start: 0.8804 (mt) cc_final: 0.8552 (tp) REVERT: A 2040 TYR cc_start: 0.8503 (t80) cc_final: 0.8082 (t80) REVERT: A 2045 LEU cc_start: 0.8608 (mt) cc_final: 0.8183 (mm) REVERT: A 2054 GLN cc_start: 0.7641 (tm-30) cc_final: 0.7300 (tm-30) REVERT: A 2061 ARG cc_start: 0.7230 (mmm-85) cc_final: 0.6802 (mmm-85) REVERT: A 2079 LEU cc_start: 0.8947 (mt) cc_final: 0.8661 (mm) REVERT: A 2103 GLU cc_start: 0.7963 (pp20) cc_final: 0.7582 (tm-30) REVERT: A 2134 VAL cc_start: 0.8399 (t) cc_final: 0.8017 (p) REVERT: A 2145 ASP cc_start: 0.7214 (m-30) cc_final: 0.6971 (m-30) REVERT: A 2165 ARG cc_start: 0.6859 (ttm-80) cc_final: 0.6488 (ttm-80) REVERT: A 2173 GLU cc_start: 0.7330 (mt-10) cc_final: 0.6872 (mt-10) REVERT: A 2179 LYS cc_start: 0.7987 (tppp) cc_final: 0.7316 (tppt) REVERT: A 2185 MET cc_start: 0.7705 (ttm) cc_final: 0.7263 (ptm) REVERT: A 2188 ASP cc_start: 0.7658 (m-30) cc_final: 0.7314 (m-30) REVERT: B 314 ARG cc_start: 0.7588 (ttp-110) cc_final: 0.7090 (ttp-110) REVERT: B 320 ARG cc_start: 0.7566 (mmt90) cc_final: 0.7293 (tpp-160) REVERT: C 33 LYS cc_start: 0.8503 (mtmm) cc_final: 0.8203 (mtmm) REVERT: C 61 GLN cc_start: 0.8316 (tt0) cc_final: 0.7775 (tt0) REVERT: C 62 LYS cc_start: 0.8562 (mttp) cc_final: 0.8348 (ttmm) REVERT: C 77 TYR cc_start: 0.8105 (t80) cc_final: 0.7902 (t80) REVERT: C 106 GLN cc_start: 0.8324 (mt0) cc_final: 0.7966 (mt0) REVERT: C 115 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7287 (mp0) REVERT: C 149 ASP cc_start: 0.7187 (t0) cc_final: 0.6785 (t0) REVERT: C 185 LYS cc_start: 0.8640 (mtmt) cc_final: 0.8248 (mtpp) REVERT: C 187 ILE cc_start: 0.8832 (mt) cc_final: 0.8340 (mm) REVERT: C 198 GLU cc_start: 0.7782 (mp0) cc_final: 0.7118 (pm20) REVERT: C 201 VAL cc_start: 0.8719 (t) cc_final: 0.8504 (p) REVERT: C 221 ASP cc_start: 0.7482 (m-30) cc_final: 0.7060 (m-30) REVERT: C 245 LYS cc_start: 0.7579 (mmpt) cc_final: 0.6919 (mmtm) REVERT: C 246 LYS cc_start: 0.7995 (mmmt) cc_final: 0.7413 (mmmt) REVERT: C 255 MET cc_start: 0.7789 (tpt) cc_final: 0.7550 (tpt) REVERT: C 267 ILE cc_start: 0.8534 (OUTLIER) cc_final: 0.8252 (pt) REVERT: C 279 GLU cc_start: 0.8108 (tp30) cc_final: 0.7696 (mm-30) REVERT: C 291 GLU cc_start: 0.7380 (mt-10) cc_final: 0.7058 (mt-10) REVERT: C 292 MET cc_start: 0.8179 (ptp) cc_final: 0.7914 (ptm) REVERT: C 302 ILE cc_start: 0.8632 (mt) cc_final: 0.8416 (mm) REVERT: C 337 VAL cc_start: 0.9025 (t) cc_final: 0.8664 (m) REVERT: C 366 ILE cc_start: 0.8312 (tt) cc_final: 0.7916 (tp) REVERT: C 369 ASN cc_start: 0.8344 (t0) cc_final: 0.7921 (t0) REVERT: C 374 ASP cc_start: 0.8353 (m-30) cc_final: 0.8008 (m-30) REVERT: D 24 ARG cc_start: 0.9026 (mtt180) cc_final: 0.8489 (mtt-85) REVERT: D 30 ARG cc_start: 0.8050 (ttm170) cc_final: 0.7680 (ttm170) REVERT: D 37 ASN cc_start: 0.8257 (t0) cc_final: 0.8032 (t0) REVERT: D 82 LYS cc_start: 0.8186 (mtmm) cc_final: 0.7722 (mtmm) REVERT: D 130 SER cc_start: 0.8931 (m) cc_final: 0.8380 (p) REVERT: E 22 LYS cc_start: 0.8493 (mmtp) cc_final: 0.8107 (mmtp) REVERT: E 60 LYS cc_start: 0.7742 (mtpp) cc_final: 0.7493 (mtpp) REVERT: E 76 LYS cc_start: 0.8356 (mtmm) cc_final: 0.7720 (mtmm) REVERT: E 100 GLU cc_start: 0.7543 (mt-10) cc_final: 0.6956 (mt-10) REVERT: E 107 LYS cc_start: 0.7792 (pttt) cc_final: 0.7447 (pttt) REVERT: E 110 GLU cc_start: 0.7827 (tp30) cc_final: 0.7278 (tp30) REVERT: E 113 MET cc_start: 0.7653 (tpt) cc_final: 0.7085 (tpp) REVERT: E 118 ARG cc_start: 0.7633 (ttm170) cc_final: 0.7061 (ttm-80) REVERT: E 135 VAL cc_start: 0.8440 (t) cc_final: 0.8200 (p) REVERT: E 161 LEU cc_start: 0.8524 (mt) cc_final: 0.7934 (mm) REVERT: E 168 LYS cc_start: 0.8118 (ttmt) cc_final: 0.7641 (ttmt) REVERT: E 200 VAL cc_start: 0.8212 (t) cc_final: 0.7746 (m) REVERT: E 202 ARG cc_start: 0.7617 (ttt-90) cc_final: 0.7237 (ttt-90) REVERT: E 218 GLU cc_start: 0.7011 (mm-30) cc_final: 0.6616 (mm-30) REVERT: E 230 LYS cc_start: 0.8030 (OUTLIER) cc_final: 0.7727 (tttp) REVERT: E 232 LYS cc_start: 0.8185 (tptt) cc_final: 0.7706 (tptt) REVERT: E 233 GLU cc_start: 0.7297 (tt0) cc_final: 0.7082 (tt0) REVERT: E 251 GLN cc_start: 0.8121 (mt0) cc_final: 0.7869 (mt0) REVERT: E 257 LEU cc_start: 0.8668 (mm) cc_final: 0.8267 (mm) REVERT: E 260 MET cc_start: 0.7774 (mmm) cc_final: 0.7492 (mmm) REVERT: E 264 MET cc_start: 0.7005 (mtm) cc_final: 0.6742 (mtm) REVERT: E 280 ASN cc_start: 0.8288 (m-40) cc_final: 0.7880 (m-40) REVERT: E 281 LYS cc_start: 0.8294 (mttt) cc_final: 0.7963 (mttp) REVERT: E 286 TYR cc_start: 0.8454 (m-10) cc_final: 0.8156 (m-80) REVERT: E 295 VAL cc_start: 0.8345 (t) cc_final: 0.7918 (m) REVERT: E 327 VAL cc_start: 0.8546 (t) cc_final: 0.8130 (m) REVERT: E 343 ASP cc_start: 0.6386 (t0) cc_final: 0.5794 (t0) REVERT: E 376 LYS cc_start: 0.8601 (tptt) cc_final: 0.8192 (tppp) REVERT: E 388 GLU cc_start: 0.7371 (tp30) cc_final: 0.6958 (tp30) REVERT: E 392 ASN cc_start: 0.7707 (m-40) cc_final: 0.7085 (m-40) REVERT: E 396 GLU cc_start: 0.7617 (mt-10) cc_final: 0.7059 (mt-10) REVERT: E 422 LYS cc_start: 0.8212 (mmtp) cc_final: 0.7892 (mmtp) REVERT: E 439 ASP cc_start: 0.7545 (p0) cc_final: 0.7181 (p0) REVERT: E 455 MET cc_start: 0.1560 (mmm) cc_final: 0.0867 (mmm) REVERT: F 26 SER cc_start: 0.8079 (m) cc_final: 0.7752 (m) REVERT: F 38 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7742 (mm-30) REVERT: F 41 GLN cc_start: 0.8561 (tp40) cc_final: 0.8077 (tp-100) REVERT: F 46 MET cc_start: 0.7257 (mmm) cc_final: 0.6962 (mmm) REVERT: F 61 GLU cc_start: 0.7877 (mm-30) cc_final: 0.7344 (mm-30) REVERT: F 67 LYS cc_start: 0.8342 (tttp) cc_final: 0.7992 (ttpp) REVERT: F 83 LYS cc_start: 0.8200 (mtmm) cc_final: 0.7653 (mtmm) REVERT: F 107 GLU cc_start: 0.7581 (mt-10) cc_final: 0.6997 (mt-10) REVERT: F 132 LYS cc_start: 0.7615 (ttmm) cc_final: 0.7241 (ttmm) REVERT: F 163 LEU cc_start: 0.7948 (mt) cc_final: 0.7535 (mp) REVERT: F 171 ILE cc_start: 0.8858 (mt) cc_final: 0.8488 (pt) REVERT: F 178 MET cc_start: 0.7657 (tpp) cc_final: 0.7284 (tpp) REVERT: F 183 THR cc_start: 0.8393 (m) cc_final: 0.8083 (p) REVERT: F 186 LYS cc_start: 0.8292 (mtpp) cc_final: 0.7954 (mtpp) REVERT: F 233 GLN cc_start: 0.7722 (tt0) cc_final: 0.7406 (tt0) REVERT: F 234 LYS cc_start: 0.7612 (mttt) cc_final: 0.7208 (mttt) REVERT: F 235 ARG cc_start: 0.6968 (mmm-85) cc_final: 0.6670 (mmm-85) REVERT: F 236 LYS cc_start: 0.8332 (mmtp) cc_final: 0.7995 (mmtp) REVERT: F 238 VAL cc_start: 0.8696 (t) cc_final: 0.8355 (m) REVERT: F 264 ASP cc_start: 0.7629 (t0) cc_final: 0.7232 (t70) REVERT: F 268 ILE cc_start: 0.8507 (mt) cc_final: 0.8259 (mm) REVERT: F 271 GLU cc_start: 0.7863 (mp0) cc_final: 0.7505 (mp0) REVERT: F 276 ILE cc_start: 0.8580 (mt) cc_final: 0.8337 (mt) REVERT: F 288 LYS cc_start: 0.8347 (tttt) cc_final: 0.7823 (tttt) REVERT: F 317 GLU cc_start: 0.7528 (mt-10) cc_final: 0.7187 (mt-10) REVERT: F 329 ASN cc_start: 0.8108 (p0) cc_final: 0.7520 (p0) REVERT: F 356 ILE cc_start: 0.8351 (mt) cc_final: 0.7952 (tp) REVERT: F 366 ASP cc_start: 0.7379 (m-30) cc_final: 0.6825 (m-30) REVERT: F 377 GLU cc_start: 0.7523 (tp30) cc_final: 0.7181 (tp30) REVERT: F 379 ASP cc_start: 0.7575 (t0) cc_final: 0.7184 (t0) REVERT: F 380 VAL cc_start: 0.8515 (t) cc_final: 0.8145 (p) REVERT: F 419 THR cc_start: 0.8191 (p) cc_final: 0.7793 (t) REVERT: F 441 GLN cc_start: 0.7852 (mm-40) cc_final: 0.7414 (mm-40) REVERT: F 445 GLU cc_start: 0.7413 (mm-30) cc_final: 0.6807 (mm-30) REVERT: G 22 LYS cc_start: 0.8503 (mmtm) cc_final: 0.8207 (mmtm) REVERT: G 90 LYS cc_start: 0.8442 (tttt) cc_final: 0.7530 (tttt) REVERT: G 94 CYS cc_start: 0.7787 (t) cc_final: 0.7532 (t) REVERT: G 105 GLU cc_start: 0.7265 (mt-10) cc_final: 0.6714 (mt-10) REVERT: G 110 GLU cc_start: 0.7823 (tp30) cc_final: 0.7339 (tp30) REVERT: G 113 MET cc_start: 0.7474 (tpt) cc_final: 0.6877 (tpt) REVERT: G 123 ARG cc_start: 0.7593 (ttm170) cc_final: 0.7237 (ttm170) REVERT: G 125 LYS cc_start: 0.7957 (mtmt) cc_final: 0.7540 (ttmm) REVERT: G 126 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6966 (mt-10) REVERT: G 128 LYS cc_start: 0.8527 (tttt) cc_final: 0.7893 (mmmt) REVERT: G 132 GLU cc_start: 0.7224 (mt-10) cc_final: 0.7007 (mt-10) REVERT: G 134 GLU cc_start: 0.7754 (tt0) cc_final: 0.7514 (tt0) REVERT: G 141 CYS cc_start: 0.8516 (m) cc_final: 0.7734 (m) REVERT: G 158 ILE cc_start: 0.8618 (mt) cc_final: 0.8326 (mm) REVERT: G 172 LEU cc_start: 0.8208 (mt) cc_final: 0.7988 (mt) REVERT: G 205 ARG cc_start: 0.7230 (ttt90) cc_final: 0.6737 (mtp85) REVERT: G 215 LEU cc_start: 0.7721 (tp) cc_final: 0.7411 (tp) REVERT: G 218 GLU cc_start: 0.6839 (mm-30) cc_final: 0.6529 (mm-30) REVERT: G 223 LEU cc_start: 0.8289 (tp) cc_final: 0.7767 (tt) REVERT: G 225 LYS cc_start: 0.8222 (mmpt) cc_final: 0.7765 (mmpt) REVERT: G 230 LYS cc_start: 0.8289 (mttp) cc_final: 0.7956 (mttm) REVERT: G 233 GLU cc_start: 0.7261 (tt0) cc_final: 0.6956 (tt0) REVERT: G 234 ILE cc_start: 0.8696 (mt) cc_final: 0.8446 (mm) REVERT: G 241 HIS cc_start: 0.8174 (t70) cc_final: 0.7946 (t70) REVERT: G 242 ASP cc_start: 0.6696 (m-30) cc_final: 0.6172 (m-30) REVERT: G 244 ASP cc_start: 0.7014 (m-30) cc_final: 0.6664 (m-30) REVERT: G 249 ARG cc_start: 0.7253 (ttm-80) cc_final: 0.7032 (ttm170) REVERT: G 254 GLN cc_start: 0.7405 (mm-40) cc_final: 0.7024 (mm-40) REVERT: G 258 SER cc_start: 0.8276 (m) cc_final: 0.7682 (p) REVERT: G 262 GLN cc_start: 0.7508 (mt0) cc_final: 0.7204 (mm-40) REVERT: G 267 LYS cc_start: 0.8024 (tttp) cc_final: 0.7118 (tttp) REVERT: G 276 ARG cc_start: 0.7848 (mtt90) cc_final: 0.7629 (mtt90) REVERT: G 281 LYS cc_start: 0.8158 (mtpp) cc_final: 0.7801 (mttp) REVERT: G 282 VAL cc_start: 0.8281 (t) cc_final: 0.8043 (p) REVERT: G 285 LYS cc_start: 0.8067 (ttpp) cc_final: 0.7575 (mtpp) REVERT: G 291 ILE cc_start: 0.8259 (mm) cc_final: 0.7932 (tt) REVERT: G 326 ILE cc_start: 0.8370 (mt) cc_final: 0.8069 (mm) REVERT: G 332 ASN cc_start: 0.8069 (p0) cc_final: 0.7656 (p0) REVERT: G 353 ASP cc_start: 0.7926 (m-30) cc_final: 0.7658 (m-30) REVERT: G 354 LEU cc_start: 0.8709 (tp) cc_final: 0.8406 (tt) REVERT: G 361 ILE cc_start: 0.8732 (mt) cc_final: 0.8326 (mm) REVERT: G 369 GLN cc_start: 0.8335 (mp10) cc_final: 0.8080 (mp10) REVERT: G 397 ILE cc_start: 0.8029 (mt) cc_final: 0.7813 (mt) REVERT: G 402 THR cc_start: 0.8314 (t) cc_final: 0.7548 (p) REVERT: G 441 LYS cc_start: 0.8472 (mttt) cc_final: 0.8187 (mtpt) REVERT: G 445 LYS cc_start: 0.8404 (mttm) cc_final: 0.8020 (mttm) REVERT: G 446 ILE cc_start: 0.8345 (mt) cc_final: 0.8076 (mm) REVERT: H 22 ILE cc_start: 0.8373 (mt) cc_final: 0.7957 (mm) REVERT: H 38 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7365 (mm-30) REVERT: H 61 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7471 (mm-30) REVERT: H 75 ILE cc_start: 0.8561 (mt) cc_final: 0.8351 (mp) REVERT: H 88 MET cc_start: 0.7979 (mmp) cc_final: 0.7742 (mmm) REVERT: H 92 GLN cc_start: 0.8178 (mm-40) cc_final: 0.7871 (mm-40) REVERT: H 103 ILE cc_start: 0.8054 (pt) cc_final: 0.7690 (pt) REVERT: H 107 GLU cc_start: 0.7350 (mt-10) cc_final: 0.6843 (mt-10) REVERT: H 133 GLU cc_start: 0.7246 (tt0) cc_final: 0.6780 (tt0) REVERT: H 136 GLU cc_start: 0.7222 (mt-10) cc_final: 0.6982 (mm-30) REVERT: H 167 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7063 (mt-10) REVERT: H 171 ILE cc_start: 0.8382 (tt) cc_final: 0.8042 (tp) REVERT: H 181 SER cc_start: 0.7913 (t) cc_final: 0.7506 (p) REVERT: H 184 LYS cc_start: 0.8066 (ttpt) cc_final: 0.7823 (ttpt) REVERT: H 186 LYS cc_start: 0.8105 (ttpt) cc_final: 0.7805 (mtpt) REVERT: H 187 VAL cc_start: 0.8524 (t) cc_final: 0.8199 (m) REVERT: H 191 ASP cc_start: 0.7669 (m-30) cc_final: 0.7303 (m-30) REVERT: H 195 ILE cc_start: 0.8400 (mt) cc_final: 0.7974 (tt) REVERT: H 201 LYS cc_start: 0.8040 (ptmt) cc_final: 0.7611 (ptmt) REVERT: H 211 ARG cc_start: 0.7791 (ttt180) cc_final: 0.7093 (tpp80) REVERT: H 221 GLN cc_start: 0.7563 (mt0) cc_final: 0.7352 (mt0) REVERT: H 234 LYS cc_start: 0.8061 (mtmm) cc_final: 0.7744 (mtmt) REVERT: H 236 LYS cc_start: 0.8133 (ttmt) cc_final: 0.7746 (ttmt) REVERT: H 262 SER cc_start: 0.8416 (p) cc_final: 0.8025 (t) REVERT: H 275 GLN cc_start: 0.7372 (mm110) cc_final: 0.6837 (mm110) REVERT: H 303 MET cc_start: 0.7739 (mmp) cc_final: 0.7274 (mmm) REVERT: H 319 ASP cc_start: 0.7458 (p0) cc_final: 0.7239 (p0) REVERT: H 336 ARG cc_start: 0.8334 (mtp180) cc_final: 0.7699 (mtp180) REVERT: H 352 ASP cc_start: 0.7523 (m-30) cc_final: 0.7147 (t0) REVERT: H 353 ARG cc_start: 0.7444 (ttm110) cc_final: 0.7007 (ttm110) REVERT: H 368 LYS cc_start: 0.8345 (ttmt) cc_final: 0.7972 (mtpp) REVERT: H 369 GLN cc_start: 0.7921 (tp-100) cc_final: 0.7718 (mm-40) REVERT: H 371 LEU cc_start: 0.8268 (mt) cc_final: 0.7786 (mm) REVERT: H 378 GLU cc_start: 0.7237 (mt-10) cc_final: 0.6888 (mt-10) REVERT: H 384 GLU cc_start: 0.7608 (mm-30) cc_final: 0.6995 (mm-30) REVERT: H 392 ARG cc_start: 0.7566 (mtp180) cc_final: 0.7359 (ttp80) REVERT: H 393 ILE cc_start: 0.8105 (mt) cc_final: 0.7833 (mm) REVERT: H 414 ARG cc_start: 0.7914 (tpp80) cc_final: 0.7646 (tpp80) REVERT: H 415 LYS cc_start: 0.8421 (tptt) cc_final: 0.8135 (tptm) REVERT: H 431 SER cc_start: 0.8302 (p) cc_final: 0.8062 (m) REVERT: H 433 PHE cc_start: 0.7877 (m-80) cc_final: 0.7347 (m-10) REVERT: H 436 GLU cc_start: 0.7001 (tm-30) cc_final: 0.6645 (tm-30) REVERT: H 441 GLN cc_start: 0.7900 (mt0) cc_final: 0.7653 (mm-40) REVERT: I 17 SER cc_start: 0.8370 (m) cc_final: 0.7945 (t) REVERT: I 21 VAL cc_start: 0.8288 (t) cc_final: 0.7930 (m) REVERT: I 43 GLU cc_start: 0.7444 (mp0) cc_final: 0.7053 (mp0) REVERT: I 44 ASN cc_start: 0.7874 (t0) cc_final: 0.7284 (t0) REVERT: I 49 CYS cc_start: 0.8216 (m) cc_final: 0.7837 (m) REVERT: I 61 MET cc_start: 0.8220 (mmm) cc_final: 0.7859 (mmm) REVERT: I 64 ARG cc_start: 0.7857 (mmm-85) cc_final: 0.7648 (mmm-85) REVERT: I 81 LEU cc_start: 0.8274 (mt) cc_final: 0.8045 (mm) REVERT: I 108 LYS cc_start: 0.7838 (mtmt) cc_final: 0.7321 (mttp) REVERT: I 110 GLU cc_start: 0.7788 (tp30) cc_final: 0.7231 (tp30) REVERT: I 114 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7242 (mt-10) REVERT: I 118 ARG cc_start: 0.7803 (tpp80) cc_final: 0.7489 (ttm-80) REVERT: I 124 ILE cc_start: 0.8158 (mt) cc_final: 0.7732 (tp) REVERT: I 134 GLU cc_start: 0.7736 (tt0) cc_final: 0.7421 (tm-30) REVERT: I 135 VAL cc_start: 0.8350 (t) cc_final: 0.6902 (m) REVERT: I 139 THR cc_start: 0.8378 (m) cc_final: 0.7811 (p) REVERT: I 141 CYS cc_start: 0.7963 (m) cc_final: 0.7649 (t) REVERT: I 162 LYS cc_start: 0.8714 (ttmt) cc_final: 0.8302 (ttpp) REVERT: I 175 SER cc_start: 0.8152 (m) cc_final: 0.7919 (p) REVERT: I 179 SER cc_start: 0.8583 (m) cc_final: 0.8029 (p) REVERT: I 183 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7308 (mm-30) REVERT: I 184 ARG cc_start: 0.7499 (mtt180) cc_final: 0.7237 (mtt180) REVERT: I 194 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7082 (mt-10) REVERT: I 216 GLU cc_start: 0.7355 (tt0) cc_final: 0.7103 (tt0) REVERT: I 236 GLN cc_start: 0.7461 (tt0) cc_final: 0.7220 (tt0) REVERT: I 244 ASP cc_start: 0.7405 (m-30) cc_final: 0.7079 (m-30) REVERT: I 256 ILE cc_start: 0.8391 (OUTLIER) cc_final: 0.8161 (tp) REVERT: I 260 MET cc_start: 0.7541 (mtp) cc_final: 0.7259 (mtp) REVERT: I 267 LYS cc_start: 0.8339 (ttpp) cc_final: 0.7835 (ttpp) REVERT: I 274 LYS cc_start: 0.8559 (tptt) cc_final: 0.8284 (ttmt) REVERT: I 278 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7337 (mm-30) REVERT: I 281 LYS cc_start: 0.8286 (mttt) cc_final: 0.7844 (mtpt) REVERT: I 285 LYS cc_start: 0.8270 (tttp) cc_final: 0.8002 (ttmm) REVERT: I 295 VAL cc_start: 0.8610 (t) cc_final: 0.8333 (m) REVERT: I 302 ASP cc_start: 0.7682 (t0) cc_final: 0.7343 (t0) REVERT: I 310 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6750 (mt-10) REVERT: I 314 TYR cc_start: 0.8412 (t80) cc_final: 0.7987 (t80) REVERT: I 323 ILE cc_start: 0.8366 (mt) cc_final: 0.8126 (pt) REVERT: I 327 VAL cc_start: 0.8300 (t) cc_final: 0.7897 (p) REVERT: I 353 ASP cc_start: 0.7516 (m-30) cc_final: 0.7199 (m-30) REVERT: I 359 MET cc_start: 0.7479 (mtm) cc_final: 0.6709 (mtm) REVERT: I 376 LYS cc_start: 0.8352 (OUTLIER) cc_final: 0.7826 (mmmm) REVERT: I 396 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7427 (mt-10) REVERT: I 400 LYS cc_start: 0.8477 (ttmm) cc_final: 0.8213 (ttmm) REVERT: I 419 ILE cc_start: 0.8334 (mt) cc_final: 0.8008 (tt) REVERT: I 432 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7163 (tp30) REVERT: I 435 GLU cc_start: 0.7733 (mm-30) cc_final: 0.7440 (mm-30) REVERT: I 436 LEU cc_start: 0.8311 (mt) cc_final: 0.7905 (mm) REVERT: J 17 THR cc_start: 0.8170 (m) cc_final: 0.7688 (p) REVERT: J 92 GLN cc_start: 0.7620 (mm-40) cc_final: 0.7168 (mp10) REVERT: J 117 GLU cc_start: 0.7318 (tp30) cc_final: 0.7099 (tp30) REVERT: J 136 GLU cc_start: 0.7564 (mt-10) cc_final: 0.7200 (mm-30) REVERT: J 142 VAL cc_start: 0.8667 (t) cc_final: 0.8177 (m) REVERT: J 162 THR cc_start: 0.8487 (m) cc_final: 0.7764 (p) REVERT: J 178 MET cc_start: 0.7722 (tpp) cc_final: 0.7182 (tpp) REVERT: J 201 LYS cc_start: 0.8316 (tptm) cc_final: 0.7738 (tptm) REVERT: J 234 LYS cc_start: 0.8058 (mtpt) cc_final: 0.7744 (mtpt) REVERT: J 236 LYS cc_start: 0.7971 (ttpt) cc_final: 0.7634 (ttpt) REVERT: J 248 ASP cc_start: 0.7363 (m-30) cc_final: 0.7042 (m-30) REVERT: J 267 GLU cc_start: 0.7650 (mt-10) cc_final: 0.7184 (mt-10) REVERT: J 269 LYS cc_start: 0.8148 (mmtp) cc_final: 0.7792 (mmtp) REVERT: J 279 LYS cc_start: 0.8571 (tppt) cc_final: 0.8151 (tppp) REVERT: J 282 GLU cc_start: 0.7612 (tt0) cc_final: 0.7238 (tt0) REVERT: J 285 GLU cc_start: 0.7344 (mm-30) cc_final: 0.6690 (mm-30) REVERT: J 286 GLU cc_start: 0.7342 (mt-10) cc_final: 0.6970 (mt-10) REVERT: J 288 LYS cc_start: 0.8819 (mttm) cc_final: 0.8550 (mttp) REVERT: J 299 ASP cc_start: 0.7213 (t0) cc_final: 0.6766 (t0) REVERT: J 305 ASP cc_start: 0.7717 (p0) cc_final: 0.7077 (p0) REVERT: J 314 ARG cc_start: 0.7571 (mmt180) cc_final: 0.6635 (mmt180) REVERT: J 319 ASP cc_start: 0.7654 (p0) cc_final: 0.6762 (p0) REVERT: J 320 MET cc_start: 0.7756 (mmt) cc_final: 0.7411 (mmp) REVERT: J 357 VAL cc_start: 0.8432 (t) cc_final: 0.8121 (m) REVERT: J 365 LYS cc_start: 0.7807 (ttpp) cc_final: 0.7478 (ttpp) REVERT: J 375 CYS cc_start: 0.8027 (m) cc_final: 0.7583 (m) REVERT: J 395 LEU cc_start: 0.8815 (mt) cc_final: 0.8607 (mm) REVERT: J 396 GLU cc_start: 0.7870 (mt-10) cc_final: 0.7413 (mt-10) REVERT: J 417 LYS cc_start: 0.8234 (mmtm) cc_final: 0.7887 (mmtm) REVERT: J 422 GLN cc_start: 0.8030 (mm-40) cc_final: 0.7470 (mm-40) REVERT: J 427 LYS cc_start: 0.8387 (mttm) cc_final: 0.7960 (mmtt) REVERT: J 430 TYR cc_start: 0.8347 (t80) cc_final: 0.7914 (t80) REVERT: J 437 SER cc_start: 0.8118 (t) cc_final: 0.7832 (m) REVERT: J 445 GLU cc_start: 0.7425 (tm-30) cc_final: 0.7015 (tm-30) REVERT: P 238 MET cc_start: 0.5423 (ttm) cc_final: 0.5079 (ttm) REVERT: Q 17 ARG cc_start: 0.7974 (ttp-170) cc_final: 0.7266 (ttp80) REVERT: Q 20 ARG cc_start: 0.8200 (mtm-85) cc_final: 0.7589 (mtm-85) REVERT: Q 32 ARG cc_start: 0.7380 (ttp80) cc_final: 0.7126 (ttp80) REVERT: Q 35 ARG cc_start: 0.8221 (mtp180) cc_final: 0.7602 (mtp85) REVERT: Q 42 ARG cc_start: 0.6952 (mtt180) cc_final: 0.6402 (mtp180) REVERT: Q 63 LEU cc_start: 0.8547 (mt) cc_final: 0.8154 (mt) REVERT: Q 64 GLU cc_start: 0.7716 (tm-30) cc_final: 0.7061 (tm-30) REVERT: Q 81 ARG cc_start: 0.8058 (tpt170) cc_final: 0.7185 (tpt170) REVERT: R 59 MET cc_start: 0.8696 (tpp) cc_final: 0.8401 (tpp) REVERT: R 62 MET cc_start: 0.8237 (mmm) cc_final: 0.7909 (mmm) REVERT: R 67 ASN cc_start: 0.8079 (m110) cc_final: 0.7513 (m110) REVERT: R 83 TYR cc_start: 0.6935 (m-10) cc_final: 0.6597 (m-10) REVERT: R 91 SER cc_start: 0.8955 (p) cc_final: 0.8518 (t) REVERT: R 95 GLN cc_start: 0.8460 (tt0) cc_final: 0.8175 (tt0) REVERT: R 96 THR cc_start: 0.8503 (m) cc_final: 0.7784 (p) REVERT: R 109 HIS cc_start: 0.8089 (m-70) cc_final: 0.7570 (m-70) REVERT: R 113 GLU cc_start: 0.8466 (mm-30) cc_final: 0.8197 (tp30) REVERT: R 120 LYS cc_start: 0.8678 (tttp) cc_final: 0.8230 (tttp) REVERT: S 20 ARG cc_start: 0.8064 (mtt-85) cc_final: 0.7793 (mtt-85) REVERT: S 23 LEU cc_start: 0.8493 (mt) cc_final: 0.8282 (mm) REVERT: S 61 GLU cc_start: 0.7992 (mm-30) cc_final: 0.7431 (mm-30) REVERT: S 64 GLU cc_start: 0.8089 (tt0) cc_final: 0.7875 (tt0) REVERT: S 68 ASN cc_start: 0.8544 (m-40) cc_final: 0.8044 (m-40) REVERT: S 71 ARG cc_start: 0.7795 (ttm-80) cc_final: 0.7499 (ptm-80) REVERT: S 73 ASN cc_start: 0.8227 (m-40) cc_final: 0.7869 (t0) REVERT: S 77 ARG cc_start: 0.7576 (mtm-85) cc_final: 0.7253 (mtm180) REVERT: S 81 ARG cc_start: 0.8634 (tpt170) cc_final: 0.8350 (tpp-160) REVERT: S 82 HIS cc_start: 0.8098 (m170) cc_final: 0.7499 (m90) REVERT: S 84 GLN cc_start: 0.8544 (tp40) cc_final: 0.8214 (tp-100) REVERT: S 94 ASN cc_start: 0.8741 (t0) cc_final: 0.8068 (t0) REVERT: T 40 TYR cc_start: 0.8064 (m-80) cc_final: 0.7712 (m-80) REVERT: T 43 LYS cc_start: 0.8801 (mttt) cc_final: 0.8374 (ttmm) REVERT: T 85 LYS cc_start: 0.8835 (mttm) cc_final: 0.8578 (mttm) REVERT: T 101 LEU cc_start: 0.8343 (mm) cc_final: 0.8088 (mm) REVERT: T 113 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7735 (mm-30) REVERT: T 120 LYS cc_start: 0.8442 (tttp) cc_final: 0.8088 (mtpp) REVERT: U 90 MET cc_start: 0.8042 (mmm) cc_final: 0.7741 (mmm) REVERT: U 99 TYR cc_start: 0.8481 (t80) cc_final: 0.7715 (t80) REVERT: U 121 PRO cc_start: 0.9000 (Cg_exo) cc_final: 0.7902 (Cg_endo) REVERT: U 122 LYS cc_start: 0.9029 (ptpt) cc_final: 0.8548 (ptpt) REVERT: U 125 GLN cc_start: 0.8526 (mt0) cc_final: 0.8039 (mp10) REVERT: U 128 ARG cc_start: 0.8432 (mtm180) cc_final: 0.8215 (mtp85) REVERT: V 31 LYS cc_start: 0.8830 (tttt) cc_final: 0.8494 (tttm) REVERT: V 36 ARG cc_start: 0.8338 (mtp85) cc_final: 0.8096 (mpp80) REVERT: V 66 ILE cc_start: 0.9060 (mt) cc_final: 0.8678 (mm) REVERT: V 67 ARG cc_start: 0.8333 (ttm-80) cc_final: 0.8024 (ttp-110) REVERT: V 70 VAL cc_start: 0.8633 (t) cc_final: 0.8348 (m) REVERT: V 73 THR cc_start: 0.8777 (m) cc_final: 0.8486 (p) REVERT: W 48 LEU cc_start: 0.8241 (mt) cc_final: 0.7852 (mt) REVERT: W 49 ARG cc_start: 0.8196 (ttp80) cc_final: 0.7708 (ttp-170) REVERT: W 52 ARG cc_start: 0.8276 (mtm-85) cc_final: 0.7894 (mtm-85) REVERT: W 53 ARG cc_start: 0.7854 (ttp-110) cc_final: 0.7502 (ttp-110) REVERT: W 54 TYR cc_start: 0.8039 (m-80) cc_final: 0.7576 (m-80) REVERT: W 56 LYS cc_start: 0.8788 (mttp) cc_final: 0.8440 (tttp) REVERT: W 65 LEU cc_start: 0.8261 (tp) cc_final: 0.7996 (tp) REVERT: W 78 PHE cc_start: 0.8367 (m-80) cc_final: 0.7296 (m-10) REVERT: W 85 GLN cc_start: 0.7479 (mt0) cc_final: 0.7142 (mt0) REVERT: W 90 MET cc_start: 0.7979 (mmm) cc_final: 0.7398 (mmm) REVERT: W 93 GLN cc_start: 0.8298 (tt0) cc_final: 0.7333 (tt0) REVERT: W 97 GLU cc_start: 0.7819 (mt-10) cc_final: 0.7470 (mt-10) REVERT: W 120 MET cc_start: 0.7459 (mtt) cc_final: 0.7208 (mmm) REVERT: W 122 LYS cc_start: 0.8772 (ptpt) cc_final: 0.8369 (mtmm) REVERT: W 124 ILE cc_start: 0.8829 (mt) cc_final: 0.8566 (tp) REVERT: W 128 ARG cc_start: 0.8194 (mtp180) cc_final: 0.7745 (mtp85) REVERT: W 131 ARG cc_start: 0.8613 (mtt180) cc_final: 0.8290 (ttm170) REVERT: X 25 ASN cc_start: 0.8894 (m110) cc_final: 0.8371 (m-40) REVERT: X 30 THR cc_start: 0.7943 (OUTLIER) cc_final: 0.7619 (t) REVERT: X 31 LYS cc_start: 0.8351 (ttpt) cc_final: 0.7965 (ttpt) REVERT: X 55 ARG cc_start: 0.8580 (mtt90) cc_final: 0.8270 (mtt90) REVERT: X 58 LEU cc_start: 0.8796 (tp) cc_final: 0.8385 (tp) REVERT: X 62 LEU cc_start: 0.8792 (mt) cc_final: 0.8519 (mt) REVERT: X 67 ARG cc_start: 0.8139 (ttm110) cc_final: 0.7495 (ttm110) REVERT: X 75 HIS cc_start: 0.8172 (t70) cc_final: 0.7746 (t70) REVERT: X 92 ARG cc_start: 0.8070 (ttp80) cc_final: 0.7450 (ttp80) REVERT: X 98 TYR cc_start: 0.8330 (m-10) cc_final: 0.8033 (m-10) outliers start: 137 outliers final: 103 residues processed: 1717 average time/residue: 0.2852 time to fit residues: 766.0924 Evaluate side-chains 1781 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 1671 time to evaluate : 1.548 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 795 HIS Chi-restraints excluded: chain A residue 823 GLU Chi-restraints excluded: chain A residue 837 LEU Chi-restraints excluded: chain A residue 868 LEU Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 2034 ASP Chi-restraints excluded: chain A residue 2062 VAL Chi-restraints excluded: chain A residue 2064 ILE Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain B residue 181 GLU Chi-restraints excluded: chain C residue 17 TYR Chi-restraints excluded: chain C residue 19 HIS Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain E residue 15 ILE Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 125 LYS Chi-restraints excluded: chain E residue 127 THR Chi-restraints excluded: chain E residue 129 GLU Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 282 VAL Chi-restraints excluded: chain E residue 285 LYS Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 346 SER Chi-restraints excluded: chain E residue 377 ILE Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 402 THR Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 435 GLU Chi-restraints excluded: chain F residue 37 LEU Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 237 GLU Chi-restraints excluded: chain F residue 290 GLU Chi-restraints excluded: chain F residue 360 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 138 LEU Chi-restraints excluded: chain G residue 260 MET Chi-restraints excluded: chain G residue 372 LYS Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain G residue 394 LEU Chi-restraints excluded: chain H residue 62 MET Chi-restraints excluded: chain H residue 65 GLU Chi-restraints excluded: chain H residue 97 ASP Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 237 GLU Chi-restraints excluded: chain H residue 334 ARG Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 407 THR Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 129 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 165 LYS Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 214 ASP Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 263 LEU Chi-restraints excluded: chain I residue 265 LYS Chi-restraints excluded: chain I residue 354 LEU Chi-restraints excluded: chain I residue 376 LYS Chi-restraints excluded: chain I residue 420 ASN Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain I residue 430 VAL Chi-restraints excluded: chain I residue 432 GLU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 62 MET Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 254 THR Chi-restraints excluded: chain J residue 351 LEU Chi-restraints excluded: chain P residue 297 MET Chi-restraints excluded: chain Q residue 30 VAL Chi-restraints excluded: chain Q residue 77 ARG Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain R residue 82 HIS Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 55 LEU Chi-restraints excluded: chain T residue 36 SER Chi-restraints excluded: chain T residue 54 ILE Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain T residue 82 HIS Chi-restraints excluded: chain T residue 94 ILE Chi-restraints excluded: chain T residue 108 LYS Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain U residue 109 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 59 GLU Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 23 ARG Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 74 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 439 optimal weight: 1.9990 chunk 383 optimal weight: 0.8980 chunk 5 optimal weight: 0.9980 chunk 187 optimal weight: 0.9990 chunk 333 optimal weight: 0.9980 chunk 429 optimal weight: 0.9980 chunk 122 optimal weight: 0.9990 chunk 466 optimal weight: 3.9990 chunk 48 optimal weight: 0.9990 chunk 235 optimal weight: 10.0000 chunk 174 optimal weight: 1.9990 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 670 HIS ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 766 ASN ** A 779 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 323 ASN ** E 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 348 HIS F 275 GLN ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 233 GLN I 408 GLN P 264 HIS Q 31 HIS ** Q 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 63 ASN U 68 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3541 r_free = 0.3541 target = 0.118207 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3192 r_free = 0.3192 target = 0.096522 restraints weight = 81296.149| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.099719 restraints weight = 36433.125| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3276 r_free = 0.3276 target = 0.101781 restraints weight = 20464.867| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.103112 restraints weight = 13533.454| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3310 r_free = 0.3310 target = 0.103964 restraints weight = 10177.284| |-----------------------------------------------------------------------------| r_work (final): 0.3301 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.3316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 44653 Z= 0.166 Angle : 0.617 14.592 61368 Z= 0.324 Chirality : 0.044 0.317 6975 Planarity : 0.004 0.079 6958 Dihedral : 21.130 178.276 8137 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 2.93 % Allowed : 20.20 % Favored : 76.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.52 (0.12), residues: 4739 helix: 1.91 (0.11), residues: 2378 sheet: 0.20 (0.19), residues: 707 loop : 0.16 (0.15), residues: 1654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG V 78 TYR 0.045 0.002 TYR A 621 PHE 0.031 0.001 PHE I 213 TRP 0.076 0.002 TRP C 360 HIS 0.010 0.001 HIS A 659 Details of bonding type rmsd/Z covalent geometry : bond 0.00330 / 0.17 (44645) covalent geometry : angle 0.61636 / 0.32 (61359) hydrogen bonds : bond 0.04114 / 2.69 ( 2173) hydrogen bonds : angle 3.84335 / 2.79 ( 5985) metal coordination : bond 0.01503 / 0.64 ( 8) metal coordination : angle 2.24123 / 1.15 ( 9) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1797 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 121 poor density : 1676 time to evaluate : 1.317 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 640 ILE cc_start: 0.8577 (mt) cc_final: 0.8217 (mp) REVERT: A 673 ILE cc_start: 0.8497 (mt) cc_final: 0.8137 (tt) REVERT: A 683 GLU cc_start: 0.8742 (tt0) cc_final: 0.7916 (tm-30) REVERT: A 696 LEU cc_start: 0.8077 (tp) cc_final: 0.7812 (tp) REVERT: A 706 LYS cc_start: 0.8428 (tttp) cc_final: 0.8129 (tttp) REVERT: A 714 LYS cc_start: 0.8305 (mmmt) cc_final: 0.8041 (mmmt) REVERT: A 726 LYS cc_start: 0.8278 (tptt) cc_final: 0.7840 (tppt) REVERT: A 746 ASP cc_start: 0.7120 (t0) cc_final: 0.6886 (t0) REVERT: A 747 GLU cc_start: 0.7670 (mm-30) cc_final: 0.7190 (mm-30) REVERT: A 749 GLN cc_start: 0.8089 (pm20) cc_final: 0.7875 (pm20) REVERT: A 750 ASN cc_start: 0.8586 (m-40) cc_final: 0.7945 (m-40) REVERT: A 751 ILE cc_start: 0.8952 (mm) cc_final: 0.8516 (tt) REVERT: A 752 LYS cc_start: 0.9175 (ttpp) cc_final: 0.8811 (ptmm) REVERT: A 755 LYS cc_start: 0.8976 (mtpt) cc_final: 0.8371 (mtmm) REVERT: A 772 LEU cc_start: 0.8611 (mt) cc_final: 0.8234 (mm) REVERT: A 780 ASN cc_start: 0.7694 (m-40) cc_final: 0.7397 (m-40) REVERT: A 782 LEU cc_start: 0.8597 (mt) cc_final: 0.8259 (mt) REVERT: A 786 TRP cc_start: 0.8563 (t60) cc_final: 0.8099 (t60) REVERT: A 789 MET cc_start: 0.6907 (mmp) cc_final: 0.6276 (mmt) REVERT: A 791 PHE cc_start: 0.8589 (t80) cc_final: 0.8332 (t80) REVERT: A 823 GLU cc_start: 0.7660 (OUTLIER) cc_final: 0.6591 (tm-30) REVERT: A 834 ARG cc_start: 0.8200 (mmp80) cc_final: 0.7425 (tpp80) REVERT: A 836 PHE cc_start: 0.7684 (m-80) cc_final: 0.7241 (m-80) REVERT: A 838 LEU cc_start: 0.8149 (tp) cc_final: 0.7720 (tt) REVERT: A 873 MET cc_start: 0.7721 (mmm) cc_final: 0.7184 (tpt) REVERT: A 943 MET cc_start: 0.7781 (mmm) cc_final: 0.7370 (mmm) REVERT: A 945 ARG cc_start: 0.7587 (ptp90) cc_final: 0.7218 (ptp-110) REVERT: A 952 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7770 (mm-30) REVERT: A 955 VAL cc_start: 0.7994 (t) cc_final: 0.7735 (p) REVERT: A 959 GLU cc_start: 0.7981 (tt0) cc_final: 0.7476 (tt0) REVERT: A 964 LEU cc_start: 0.8700 (OUTLIER) cc_final: 0.8009 (mm) REVERT: A 968 ARG cc_start: 0.7576 (ttm110) cc_final: 0.7200 (ttm110) REVERT: A 1891 GLU cc_start: 0.7569 (tm-30) cc_final: 0.7235 (tm-30) REVERT: A 1892 LYS cc_start: 0.8014 (ttmm) cc_final: 0.7759 (ttmt) REVERT: A 1893 ARG cc_start: 0.8082 (mtt180) cc_final: 0.7611 (mtt90) REVERT: A 1901 LEU cc_start: 0.8617 (mt) cc_final: 0.8406 (mm) REVERT: A 1902 GLU cc_start: 0.7658 (tp30) cc_final: 0.7062 (tp30) REVERT: A 1904 ILE cc_start: 0.8215 (mt) cc_final: 0.7833 (mm) REVERT: A 1906 GLN cc_start: 0.8092 (mm110) cc_final: 0.7726 (mm-40) REVERT: A 1921 GLU cc_start: 0.7482 (mp0) cc_final: 0.7265 (mp0) REVERT: A 1924 ASP cc_start: 0.7535 (m-30) cc_final: 0.7218 (m-30) REVERT: A 1957 ARG cc_start: 0.7740 (mtp180) cc_final: 0.7220 (mtm-85) REVERT: A 1967 ASP cc_start: 0.7736 (m-30) cc_final: 0.7491 (t0) REVERT: A 1983 VAL cc_start: 0.8552 (t) cc_final: 0.8101 (p) REVERT: A 1984 GLU cc_start: 0.7048 (tt0) cc_final: 0.6634 (tm-30) REVERT: A 1991 HIS cc_start: 0.6866 (t70) cc_final: 0.6612 (t70) REVERT: A 2007 GLN cc_start: 0.7907 (mt0) cc_final: 0.7467 (mt0) REVERT: A 2013 GLU cc_start: 0.7692 (tp30) cc_final: 0.7409 (tm-30) REVERT: A 2014 LEU cc_start: 0.8469 (mt) cc_final: 0.7242 (mt) REVERT: A 2022 HIS cc_start: 0.6874 (t70) cc_final: 0.5488 (t70) REVERT: A 2023 ARG cc_start: 0.7664 (mmm160) cc_final: 0.6933 (mmm160) REVERT: A 2026 CYS cc_start: 0.8137 (m) cc_final: 0.7052 (m) REVERT: A 2032 PHE cc_start: 0.8313 (m-80) cc_final: 0.8085 (m-80) REVERT: A 2038 ILE cc_start: 0.8801 (mt) cc_final: 0.8560 (tp) REVERT: A 2045 LEU cc_start: 0.8578 (mt) cc_final: 0.8170 (mm) REVERT: A 2054 GLN cc_start: 0.7646 (tm-30) cc_final: 0.7308 (tm-30) REVERT: A 2061 ARG cc_start: 0.7331 (mmm-85) cc_final: 0.6823 (mmm-85) REVERT: A 2075 LEU cc_start: 0.8137 (mt) cc_final: 0.7873 (mt) REVERT: A 2079 LEU cc_start: 0.8927 (mt) cc_final: 0.8628 (mm) REVERT: A 2134 VAL cc_start: 0.8376 (t) cc_final: 0.8004 (p) REVERT: A 2173 GLU cc_start: 0.7374 (mt-10) cc_final: 0.6797 (mt-10) REVERT: A 2179 LYS cc_start: 0.8011 (tppp) cc_final: 0.7309 (tppt) REVERT: A 2185 MET cc_start: 0.7685 (ttm) cc_final: 0.7262 (ptm) REVERT: A 2188 ASP cc_start: 0.7613 (m-30) cc_final: 0.7271 (m-30) REVERT: A 2196 PHE cc_start: 0.7370 (m-80) cc_final: 0.6940 (m-10) REVERT: B 314 ARG cc_start: 0.7597 (ttp-110) cc_final: 0.7103 (ttp-110) REVERT: B 320 ARG cc_start: 0.7561 (mmt90) cc_final: 0.7292 (tpp-160) REVERT: C 33 LYS cc_start: 0.8541 (mtmm) cc_final: 0.8231 (mtmm) REVERT: C 61 GLN cc_start: 0.8299 (tt0) cc_final: 0.7835 (tt0) REVERT: C 62 LYS cc_start: 0.8568 (mttp) cc_final: 0.8339 (ttmm) REVERT: C 106 GLN cc_start: 0.8322 (mt0) cc_final: 0.7964 (mt0) REVERT: C 115 GLU cc_start: 0.7580 (mm-30) cc_final: 0.7252 (mp0) REVERT: C 149 ASP cc_start: 0.7188 (t0) cc_final: 0.6789 (t0) REVERT: C 165 LYS cc_start: 0.8243 (ttpp) cc_final: 0.7701 (ttpp) REVERT: C 185 LYS cc_start: 0.8619 (mtmt) cc_final: 0.8229 (mtpp) REVERT: C 187 ILE cc_start: 0.8821 (mt) cc_final: 0.8337 (mm) REVERT: C 215 ASP cc_start: 0.7644 (t70) cc_final: 0.6170 (p0) REVERT: C 218 ARG cc_start: 0.7661 (ttp80) cc_final: 0.5820 (ttp80) REVERT: C 221 ASP cc_start: 0.7482 (m-30) cc_final: 0.7112 (m-30) REVERT: C 245 LYS cc_start: 0.7594 (mmpt) cc_final: 0.6879 (mmtm) REVERT: C 246 LYS cc_start: 0.7992 (mmmt) cc_final: 0.7467 (mmmt) REVERT: C 267 ILE cc_start: 0.8578 (OUTLIER) cc_final: 0.8273 (pt) REVERT: C 279 GLU cc_start: 0.8107 (tp30) cc_final: 0.7687 (mm-30) REVERT: C 291 GLU cc_start: 0.7405 (mt-10) cc_final: 0.7054 (mt-10) REVERT: C 292 MET cc_start: 0.8170 (ptp) cc_final: 0.7879 (ptm) REVERT: C 302 ILE cc_start: 0.8642 (mt) cc_final: 0.8420 (mm) REVERT: C 337 VAL cc_start: 0.9013 (t) cc_final: 0.8659 (m) REVERT: C 366 ILE cc_start: 0.8301 (tt) cc_final: 0.7908 (tp) REVERT: C 369 ASN cc_start: 0.8368 (t0) cc_final: 0.7955 (t0) REVERT: C 374 ASP cc_start: 0.8338 (m-30) cc_final: 0.8091 (m-30) REVERT: D 24 ARG cc_start: 0.9015 (mtt180) cc_final: 0.8475 (mtt-85) REVERT: D 30 ARG cc_start: 0.8020 (ttm170) cc_final: 0.7678 (ttm170) REVERT: D 37 ASN cc_start: 0.8257 (t0) cc_final: 0.8036 (t0) REVERT: D 82 LYS cc_start: 0.8199 (mtmm) cc_final: 0.7746 (mtmm) REVERT: D 130 SER cc_start: 0.8915 (m) cc_final: 0.8387 (p) REVERT: E 22 LYS cc_start: 0.8481 (mmtp) cc_final: 0.8092 (mmtp) REVERT: E 60 LYS cc_start: 0.7731 (mtpp) cc_final: 0.7524 (mtpp) REVERT: E 76 LYS cc_start: 0.8365 (mtmm) cc_final: 0.7720 (mtmm) REVERT: E 100 GLU cc_start: 0.7542 (mt-10) cc_final: 0.6991 (mt-10) REVERT: E 107 LYS cc_start: 0.7775 (pttt) cc_final: 0.7347 (pttt) REVERT: E 110 GLU cc_start: 0.7834 (tp30) cc_final: 0.7270 (tp30) REVERT: E 113 MET cc_start: 0.7641 (tpt) cc_final: 0.7092 (tpp) REVERT: E 118 ARG cc_start: 0.7634 (ttm170) cc_final: 0.7221 (ttm-80) REVERT: E 135 VAL cc_start: 0.8436 (t) cc_final: 0.8161 (p) REVERT: E 161 LEU cc_start: 0.8509 (mt) cc_final: 0.7927 (mm) REVERT: E 168 LYS cc_start: 0.8110 (ttmt) cc_final: 0.7633 (ttmt) REVERT: E 200 VAL cc_start: 0.8226 (t) cc_final: 0.7759 (m) REVERT: E 202 ARG cc_start: 0.7637 (ttt-90) cc_final: 0.7332 (ttt-90) REVERT: E 218 GLU cc_start: 0.7074 (mm-30) cc_final: 0.6586 (mm-30) REVERT: E 230 LYS cc_start: 0.8074 (OUTLIER) cc_final: 0.7751 (tttp) REVERT: E 232 LYS cc_start: 0.8190 (tptt) cc_final: 0.7709 (tptt) REVERT: E 233 GLU cc_start: 0.7324 (tt0) cc_final: 0.7036 (tt0) REVERT: E 251 GLN cc_start: 0.8100 (mt0) cc_final: 0.7842 (mt0) REVERT: E 257 LEU cc_start: 0.8644 (mm) cc_final: 0.8328 (mm) REVERT: E 260 MET cc_start: 0.7771 (mmm) cc_final: 0.7454 (mmm) REVERT: E 264 MET cc_start: 0.7002 (mtm) cc_final: 0.6725 (mtm) REVERT: E 270 GLU cc_start: 0.7158 (mt-10) cc_final: 0.6474 (mt-10) REVERT: E 280 ASN cc_start: 0.8284 (m-40) cc_final: 0.7903 (m-40) REVERT: E 281 LYS cc_start: 0.8289 (mttt) cc_final: 0.7963 (mttp) REVERT: E 286 TYR cc_start: 0.8431 (m-10) cc_final: 0.8130 (m-80) REVERT: E 295 VAL cc_start: 0.8371 (t) cc_final: 0.7971 (m) REVERT: E 343 ASP cc_start: 0.6391 (t0) cc_final: 0.5811 (t0) REVERT: E 376 LYS cc_start: 0.8613 (tptt) cc_final: 0.8192 (tppp) REVERT: E 388 GLU cc_start: 0.7374 (tp30) cc_final: 0.6992 (tp30) REVERT: E 392 ASN cc_start: 0.7714 (m-40) cc_final: 0.7114 (m-40) REVERT: E 396 GLU cc_start: 0.7570 (mt-10) cc_final: 0.6995 (mt-10) REVERT: E 422 LYS cc_start: 0.8211 (mmtp) cc_final: 0.7887 (mmtp) REVERT: E 439 ASP cc_start: 0.7508 (p0) cc_final: 0.7161 (p0) REVERT: F 26 SER cc_start: 0.8067 (m) cc_final: 0.7749 (m) REVERT: F 38 GLU cc_start: 0.8049 (mm-30) cc_final: 0.7750 (mm-30) REVERT: F 41 GLN cc_start: 0.8566 (tp40) cc_final: 0.8088 (tp-100) REVERT: F 46 MET cc_start: 0.7240 (mmm) cc_final: 0.6996 (mmm) REVERT: F 61 GLU cc_start: 0.7881 (mm-30) cc_final: 0.7334 (mm-30) REVERT: F 67 LYS cc_start: 0.8362 (tttp) cc_final: 0.7969 (ttpp) REVERT: F 83 LYS cc_start: 0.8206 (mtmm) cc_final: 0.7657 (mtmm) REVERT: F 107 GLU cc_start: 0.7556 (mt-10) cc_final: 0.6980 (mt-10) REVERT: F 132 LYS cc_start: 0.7619 (ttmm) cc_final: 0.7227 (ttmm) REVERT: F 163 LEU cc_start: 0.7938 (mt) cc_final: 0.7515 (mp) REVERT: F 171 ILE cc_start: 0.8861 (mt) cc_final: 0.8485 (pt) REVERT: F 178 MET cc_start: 0.7688 (tpp) cc_final: 0.7458 (tpp) REVERT: F 183 THR cc_start: 0.8397 (m) cc_final: 0.8077 (p) REVERT: F 233 GLN cc_start: 0.7772 (tt0) cc_final: 0.7414 (tt0) REVERT: F 234 LYS cc_start: 0.7535 (mttt) cc_final: 0.7068 (mttt) REVERT: F 235 ARG cc_start: 0.6987 (mmm-85) cc_final: 0.6654 (mmm-85) REVERT: F 236 LYS cc_start: 0.8333 (mmtp) cc_final: 0.8001 (mmtp) REVERT: F 238 VAL cc_start: 0.8697 (t) cc_final: 0.8342 (m) REVERT: F 264 ASP cc_start: 0.7622 (t0) cc_final: 0.7248 (t70) REVERT: F 268 ILE cc_start: 0.8513 (mt) cc_final: 0.8310 (mm) REVERT: F 276 ILE cc_start: 0.8547 (mt) cc_final: 0.8323 (mt) REVERT: F 285 GLU cc_start: 0.7412 (mt-10) cc_final: 0.7161 (tt0) REVERT: F 288 LYS cc_start: 0.8330 (tttt) cc_final: 0.7835 (tttt) REVERT: F 307 GLU cc_start: 0.7527 (mp0) cc_final: 0.7110 (mp0) REVERT: F 317 GLU cc_start: 0.7543 (mt-10) cc_final: 0.7211 (mt-10) REVERT: F 329 ASN cc_start: 0.8111 (p0) cc_final: 0.7546 (p0) REVERT: F 356 ILE cc_start: 0.8342 (mt) cc_final: 0.7933 (tp) REVERT: F 366 ASP cc_start: 0.7388 (m-30) cc_final: 0.6847 (m-30) REVERT: F 377 GLU cc_start: 0.7494 (tp30) cc_final: 0.7178 (tp30) REVERT: F 379 ASP cc_start: 0.7566 (t0) cc_final: 0.7176 (t0) REVERT: F 380 VAL cc_start: 0.8506 (t) cc_final: 0.8138 (p) REVERT: F 419 THR cc_start: 0.8194 (p) cc_final: 0.7776 (t) REVERT: F 441 GLN cc_start: 0.7764 (mm-40) cc_final: 0.7318 (mm-40) REVERT: F 445 GLU cc_start: 0.7412 (mm-30) cc_final: 0.6808 (mm-30) REVERT: F 447 GLN cc_start: 0.7583 (tp40) cc_final: 0.7249 (tp40) REVERT: G 22 LYS cc_start: 0.8500 (mmtm) cc_final: 0.8223 (mmtm) REVERT: G 90 LYS cc_start: 0.8448 (tttt) cc_final: 0.7497 (tttt) REVERT: G 94 CYS cc_start: 0.7780 (t) cc_final: 0.7531 (t) REVERT: G 105 GLU cc_start: 0.7283 (mt-10) cc_final: 0.6743 (mt-10) REVERT: G 110 GLU cc_start: 0.7804 (tp30) cc_final: 0.7281 (tp30) REVERT: G 113 MET cc_start: 0.7484 (tpt) cc_final: 0.6848 (tpt) REVERT: G 123 ARG cc_start: 0.7594 (ttm170) cc_final: 0.7214 (ttm170) REVERT: G 125 LYS cc_start: 0.7939 (mtmt) cc_final: 0.7537 (ttmm) REVERT: G 126 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6973 (mt-10) REVERT: G 128 LYS cc_start: 0.8523 (tttt) cc_final: 0.7905 (mmmt) REVERT: G 132 GLU cc_start: 0.7230 (mt-10) cc_final: 0.6998 (mt-10) REVERT: G 134 GLU cc_start: 0.7742 (tt0) cc_final: 0.7481 (tt0) REVERT: G 172 LEU cc_start: 0.8242 (mt) cc_final: 0.8036 (mt) REVERT: G 205 ARG cc_start: 0.7244 (ttt90) cc_final: 0.6772 (mtp85) REVERT: G 215 LEU cc_start: 0.7714 (tp) cc_final: 0.7403 (tp) REVERT: G 218 GLU cc_start: 0.6834 (mm-30) cc_final: 0.6525 (mm-30) REVERT: G 223 LEU cc_start: 0.8268 (tp) cc_final: 0.7728 (tt) REVERT: G 225 LYS cc_start: 0.8226 (mmpt) cc_final: 0.7770 (mmpt) REVERT: G 230 LYS cc_start: 0.8350 (mttp) cc_final: 0.8026 (mttm) REVERT: G 233 GLU cc_start: 0.7252 (tt0) cc_final: 0.6958 (tt0) REVERT: G 234 ILE cc_start: 0.8705 (mt) cc_final: 0.8458 (mm) REVERT: G 241 HIS cc_start: 0.8173 (t70) cc_final: 0.7932 (t70) REVERT: G 242 ASP cc_start: 0.6699 (m-30) cc_final: 0.6174 (m-30) REVERT: G 244 ASP cc_start: 0.7021 (m-30) cc_final: 0.6681 (m-30) REVERT: G 249 ARG cc_start: 0.7254 (ttm-80) cc_final: 0.7028 (ttm170) REVERT: G 254 GLN cc_start: 0.7399 (mm-40) cc_final: 0.7039 (mm-40) REVERT: G 258 SER cc_start: 0.8266 (m) cc_final: 0.7684 (p) REVERT: G 262 GLN cc_start: 0.7507 (mt0) cc_final: 0.7201 (mm-40) REVERT: G 267 LYS cc_start: 0.8022 (tttp) cc_final: 0.7126 (tttp) REVERT: G 281 LYS cc_start: 0.8163 (mtpp) cc_final: 0.7836 (mttp) REVERT: G 282 VAL cc_start: 0.8297 (t) cc_final: 0.8096 (p) REVERT: G 285 LYS cc_start: 0.8008 (ttpp) cc_final: 0.7439 (ttpp) REVERT: G 289 GLN cc_start: 0.8124 (mt0) cc_final: 0.7525 (mt0) REVERT: G 291 ILE cc_start: 0.8211 (mm) cc_final: 0.7923 (tt) REVERT: G 326 ILE cc_start: 0.8364 (mt) cc_final: 0.8054 (mm) REVERT: G 332 ASN cc_start: 0.8085 (p0) cc_final: 0.7666 (p0) REVERT: G 353 ASP cc_start: 0.7921 (m-30) cc_final: 0.7678 (m-30) REVERT: G 354 LEU cc_start: 0.8694 (tp) cc_final: 0.8382 (tt) REVERT: G 369 GLN cc_start: 0.8333 (mp10) cc_final: 0.8077 (mp10) REVERT: G 397 ILE cc_start: 0.8040 (mt) cc_final: 0.7817 (mt) REVERT: G 402 THR cc_start: 0.8304 (t) cc_final: 0.7537 (p) REVERT: G 441 LYS cc_start: 0.8445 (mttt) cc_final: 0.8150 (mtpt) REVERT: G 445 LYS cc_start: 0.8411 (mttm) cc_final: 0.8017 (mttm) REVERT: G 446 ILE cc_start: 0.8352 (mt) cc_final: 0.8074 (mm) REVERT: H 18 ARG cc_start: 0.7843 (mtp85) cc_final: 0.7576 (mtt-85) REVERT: H 22 ILE cc_start: 0.8384 (mt) cc_final: 0.7979 (mm) REVERT: H 38 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7372 (mm-30) REVERT: H 41 GLN cc_start: 0.8683 (tp40) cc_final: 0.8319 (tp-100) REVERT: H 61 GLU cc_start: 0.7702 (mm-30) cc_final: 0.7483 (mm-30) REVERT: H 75 ILE cc_start: 0.8554 (mt) cc_final: 0.8327 (mp) REVERT: H 88 MET cc_start: 0.7983 (mmp) cc_final: 0.7755 (mmm) REVERT: H 92 GLN cc_start: 0.8179 (mm-40) cc_final: 0.7866 (mm-40) REVERT: H 103 ILE cc_start: 0.8056 (pt) cc_final: 0.7692 (pt) REVERT: H 107 GLU cc_start: 0.7375 (mt-10) cc_final: 0.6836 (mt-10) REVERT: H 133 GLU cc_start: 0.7235 (tt0) cc_final: 0.6775 (tt0) REVERT: H 136 GLU cc_start: 0.7220 (mt-10) cc_final: 0.6967 (mm-30) REVERT: H 167 GLU cc_start: 0.7400 (mt-10) cc_final: 0.7101 (mt-10) REVERT: H 171 ILE cc_start: 0.8358 (tt) cc_final: 0.7999 (tp) REVERT: H 181 SER cc_start: 0.7902 (t) cc_final: 0.7503 (p) REVERT: H 184 LYS cc_start: 0.8062 (ttpt) cc_final: 0.7827 (ttpt) REVERT: H 186 LYS cc_start: 0.8122 (ttpt) cc_final: 0.7816 (mtpt) REVERT: H 187 VAL cc_start: 0.8529 (t) cc_final: 0.8217 (m) REVERT: H 191 ASP cc_start: 0.7650 (m-30) cc_final: 0.7289 (m-30) REVERT: H 195 ILE cc_start: 0.8402 (mt) cc_final: 0.8002 (tt) REVERT: H 201 LYS cc_start: 0.8018 (ptmt) cc_final: 0.7605 (ptmt) REVERT: H 211 ARG cc_start: 0.7795 (ttt180) cc_final: 0.7097 (tpp80) REVERT: H 234 LYS cc_start: 0.8113 (mtmm) cc_final: 0.7794 (mtmt) REVERT: H 236 LYS cc_start: 0.8272 (ttmt) cc_final: 0.7750 (ttmt) REVERT: H 262 SER cc_start: 0.8406 (p) cc_final: 0.8017 (t) REVERT: H 275 GLN cc_start: 0.7387 (mm110) cc_final: 0.6855 (mm110) REVERT: H 303 MET cc_start: 0.7727 (mmp) cc_final: 0.7244 (mmm) REVERT: H 319 ASP cc_start: 0.7472 (p0) cc_final: 0.7267 (p0) REVERT: H 336 ARG cc_start: 0.8326 (mtp180) cc_final: 0.7705 (mtp180) REVERT: H 352 ASP cc_start: 0.7524 (m-30) cc_final: 0.7154 (t0) REVERT: H 353 ARG cc_start: 0.7432 (ttm110) cc_final: 0.7010 (ttm110) REVERT: H 368 LYS cc_start: 0.8318 (ttmt) cc_final: 0.8019 (mtpp) REVERT: H 371 LEU cc_start: 0.8266 (mt) cc_final: 0.7814 (mm) REVERT: H 384 GLU cc_start: 0.7619 (mm-30) cc_final: 0.7023 (mm-30) REVERT: H 392 ARG cc_start: 0.7565 (mtp180) cc_final: 0.7350 (ttp80) REVERT: H 414 ARG cc_start: 0.7906 (tpp80) cc_final: 0.7643 (tpp80) REVERT: H 415 LYS cc_start: 0.8424 (tptt) cc_final: 0.8131 (tptm) REVERT: H 422 GLN cc_start: 0.8069 (mm-40) cc_final: 0.7788 (mp10) REVERT: H 431 SER cc_start: 0.8302 (p) cc_final: 0.8074 (m) REVERT: H 433 PHE cc_start: 0.7868 (m-80) cc_final: 0.7193 (m-10) REVERT: H 436 GLU cc_start: 0.7015 (tm-30) cc_final: 0.6621 (tm-30) REVERT: H 445 GLU cc_start: 0.7538 (tt0) cc_final: 0.7184 (tt0) REVERT: I 17 SER cc_start: 0.8396 (m) cc_final: 0.7977 (t) REVERT: I 21 VAL cc_start: 0.8296 (t) cc_final: 0.7949 (m) REVERT: I 43 GLU cc_start: 0.7439 (mp0) cc_final: 0.7060 (mp0) REVERT: I 44 ASN cc_start: 0.7882 (t0) cc_final: 0.7287 (t0) REVERT: I 49 CYS cc_start: 0.8207 (m) cc_final: 0.7837 (m) REVERT: I 61 MET cc_start: 0.8216 (mmm) cc_final: 0.7864 (mmm) REVERT: I 64 ARG cc_start: 0.7846 (mmm-85) cc_final: 0.7478 (mmm-85) REVERT: I 81 LEU cc_start: 0.8277 (mt) cc_final: 0.8050 (mm) REVERT: I 108 LYS cc_start: 0.7824 (mtmt) cc_final: 0.7306 (mttp) REVERT: I 110 GLU cc_start: 0.7779 (tp30) cc_final: 0.7232 (tp30) REVERT: I 114 GLU cc_start: 0.7462 (mt-10) cc_final: 0.7170 (mt-10) REVERT: I 116 PHE cc_start: 0.8354 (m-80) cc_final: 0.8076 (m-80) REVERT: I 118 ARG cc_start: 0.7778 (tpp80) cc_final: 0.7416 (ttm-80) REVERT: I 124 ILE cc_start: 0.8163 (mt) cc_final: 0.7717 (tp) REVERT: I 134 GLU cc_start: 0.7724 (tt0) cc_final: 0.7394 (tm-30) REVERT: I 135 VAL cc_start: 0.8310 (t) cc_final: 0.6893 (m) REVERT: I 139 THR cc_start: 0.8367 (m) cc_final: 0.7796 (p) REVERT: I 141 CYS cc_start: 0.7955 (m) cc_final: 0.7664 (t) REVERT: I 162 LYS cc_start: 0.8707 (ttmt) cc_final: 0.8298 (ttpp) REVERT: I 175 SER cc_start: 0.8143 (m) cc_final: 0.7937 (p) REVERT: I 179 SER cc_start: 0.8592 (m) cc_final: 0.8039 (p) REVERT: I 183 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7355 (mm-30) REVERT: I 184 ARG cc_start: 0.7512 (mtt180) cc_final: 0.7263 (mtt180) REVERT: I 185 VAL cc_start: 0.8651 (t) cc_final: 0.8310 (p) REVERT: I 194 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7081 (mt-10) REVERT: I 236 GLN cc_start: 0.7435 (tt0) cc_final: 0.7193 (tt0) REVERT: I 244 ASP cc_start: 0.7413 (m-30) cc_final: 0.7109 (m-30) REVERT: I 256 ILE cc_start: 0.8411 (OUTLIER) cc_final: 0.7358 (tp) REVERT: I 260 MET cc_start: 0.7558 (mtp) cc_final: 0.7239 (mtp) REVERT: I 267 LYS cc_start: 0.8330 (ttpp) cc_final: 0.7835 (ttpp) REVERT: I 274 LYS cc_start: 0.8563 (tptt) cc_final: 0.8255 (ttmt) REVERT: I 278 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7328 (mm-30) REVERT: I 281 LYS cc_start: 0.8289 (mttt) cc_final: 0.7861 (mtpt) REVERT: I 285 LYS cc_start: 0.8261 (tttp) cc_final: 0.8017 (ttmm) REVERT: I 295 VAL cc_start: 0.8615 (t) cc_final: 0.8325 (m) REVERT: I 302 ASP cc_start: 0.7727 (t0) cc_final: 0.7391 (t0) REVERT: I 306 MET cc_start: 0.7962 (mmm) cc_final: 0.7404 (mmm) REVERT: I 310 GLU cc_start: 0.7191 (mt-10) cc_final: 0.6767 (mt-10) REVERT: I 314 TYR cc_start: 0.8410 (t80) cc_final: 0.7876 (t80) REVERT: I 323 ILE cc_start: 0.8361 (mt) cc_final: 0.8154 (pt) REVERT: I 327 VAL cc_start: 0.8297 (t) cc_final: 0.7875 (p) REVERT: I 353 ASP cc_start: 0.7507 (m-30) cc_final: 0.7201 (m-30) REVERT: I 359 MET cc_start: 0.7519 (mtm) cc_final: 0.6780 (mtm) REVERT: I 376 LYS cc_start: 0.8346 (OUTLIER) cc_final: 0.7824 (mmmm) REVERT: I 396 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7434 (mt-10) REVERT: I 400 LYS cc_start: 0.8449 (ttmm) cc_final: 0.8103 (ttmm) REVERT: I 419 ILE cc_start: 0.8330 (mt) cc_final: 0.8007 (tt) REVERT: I 432 GLU cc_start: 0.7533 (OUTLIER) cc_final: 0.7176 (tp30) REVERT: I 435 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7438 (mm-30) REVERT: I 436 LEU cc_start: 0.8321 (mt) cc_final: 0.7923 (mm) REVERT: J 92 GLN cc_start: 0.7621 (mm-40) cc_final: 0.7187 (mp10) REVERT: J 117 GLU cc_start: 0.7325 (tp30) cc_final: 0.7084 (tp30) REVERT: J 136 GLU cc_start: 0.7582 (mt-10) cc_final: 0.7219 (mm-30) REVERT: J 142 VAL cc_start: 0.8663 (t) cc_final: 0.8180 (m) REVERT: J 162 THR cc_start: 0.8463 (m) cc_final: 0.7790 (p) REVERT: J 178 MET cc_start: 0.7725 (tpp) cc_final: 0.7218 (tpp) REVERT: J 201 LYS cc_start: 0.8315 (tptm) cc_final: 0.7759 (tptm) REVERT: J 234 LYS cc_start: 0.8064 (mtpt) cc_final: 0.7749 (mtpt) REVERT: J 236 LYS cc_start: 0.7991 (ttpt) cc_final: 0.7660 (ttpt) REVERT: J 246 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6911 (mt-10) REVERT: J 248 ASP cc_start: 0.7360 (m-30) cc_final: 0.7044 (m-30) REVERT: J 251 ASN cc_start: 0.8089 (m-40) cc_final: 0.7868 (m-40) REVERT: J 267 GLU cc_start: 0.7652 (mt-10) cc_final: 0.7178 (mt-10) REVERT: J 269 LYS cc_start: 0.8158 (mmtp) cc_final: 0.7821 (mmtp) REVERT: J 279 LYS cc_start: 0.8576 (tppt) cc_final: 0.8150 (tppp) REVERT: J 282 GLU cc_start: 0.7605 (tt0) cc_final: 0.7228 (tt0) REVERT: J 285 GLU cc_start: 0.7342 (mm-30) cc_final: 0.6675 (mm-30) REVERT: J 286 GLU cc_start: 0.7374 (mt-10) cc_final: 0.7000 (mt-10) REVERT: J 288 LYS cc_start: 0.8806 (mttm) cc_final: 0.8536 (mttp) REVERT: J 299 ASP cc_start: 0.7184 (t0) cc_final: 0.6751 (t0) REVERT: J 314 ARG cc_start: 0.7575 (mmt180) cc_final: 0.6657 (mmt180) REVERT: J 319 ASP cc_start: 0.7665 (p0) cc_final: 0.6783 (p0) REVERT: J 320 MET cc_start: 0.7753 (mmt) cc_final: 0.7379 (mmp) REVERT: J 357 VAL cc_start: 0.8437 (t) cc_final: 0.8118 (m) REVERT: J 365 LYS cc_start: 0.7804 (ttpp) cc_final: 0.7472 (ttpp) REVERT: J 375 CYS cc_start: 0.8044 (m) cc_final: 0.7574 (m) REVERT: J 395 LEU cc_start: 0.8817 (mt) cc_final: 0.8613 (mm) REVERT: J 396 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7424 (mt-10) REVERT: J 417 LYS cc_start: 0.8250 (mmtm) cc_final: 0.7882 (mmtm) REVERT: J 422 GLN cc_start: 0.8011 (mm-40) cc_final: 0.7451 (mm-40) REVERT: J 427 LYS cc_start: 0.8384 (mttm) cc_final: 0.7955 (mmtt) REVERT: J 430 TYR cc_start: 0.8296 (t80) cc_final: 0.7835 (t80) REVERT: J 437 SER cc_start: 0.8126 (t) cc_final: 0.7850 (m) REVERT: J 445 GLU cc_start: 0.7405 (tm-30) cc_final: 0.7066 (tm-30) REVERT: P 238 MET cc_start: 0.5406 (ttm) cc_final: 0.5048 (ttm) REVERT: Q 17 ARG cc_start: 0.7994 (ttp-170) cc_final: 0.7289 (ttp80) REVERT: Q 20 ARG cc_start: 0.8222 (mtm-85) cc_final: 0.7629 (mtm-85) REVERT: Q 32 ARG cc_start: 0.7385 (ttp80) cc_final: 0.7138 (ttp80) REVERT: Q 35 ARG cc_start: 0.8225 (mtp180) cc_final: 0.7604 (mtp85) REVERT: Q 42 ARG cc_start: 0.7008 (mtt180) cc_final: 0.6389 (mtp180) REVERT: Q 63 LEU cc_start: 0.8514 (mt) cc_final: 0.8116 (mt) REVERT: Q 64 GLU cc_start: 0.7721 (tm-30) cc_final: 0.7069 (tm-30) REVERT: Q 81 ARG cc_start: 0.8078 (tpt170) cc_final: 0.7192 (tpt170) REVERT: R 59 MET cc_start: 0.8700 (tpp) cc_final: 0.8407 (tpp) REVERT: R 62 MET cc_start: 0.8241 (mmm) cc_final: 0.7961 (mmm) REVERT: R 67 ASN cc_start: 0.8073 (m110) cc_final: 0.7466 (m110) REVERT: R 83 TYR cc_start: 0.6936 (m-10) cc_final: 0.6659 (m-10) REVERT: R 91 SER cc_start: 0.8952 (p) cc_final: 0.8502 (t) REVERT: R 95 GLN cc_start: 0.8464 (tt0) cc_final: 0.8183 (tt0) REVERT: R 96 THR cc_start: 0.8521 (m) cc_final: 0.7805 (p) REVERT: R 109 HIS cc_start: 0.8068 (m-70) cc_final: 0.7546 (m-70) REVERT: R 113 GLU cc_start: 0.8473 (mm-30) cc_final: 0.8194 (tp30) REVERT: R 120 LYS cc_start: 0.8676 (tttp) cc_final: 0.8219 (tttp) REVERT: S 23 LEU cc_start: 0.8495 (mt) cc_final: 0.8194 (mt) REVERT: S 63 LEU cc_start: 0.8915 (tp) cc_final: 0.8349 (tt) REVERT: S 68 ASN cc_start: 0.8536 (m-40) cc_final: 0.8022 (m-40) REVERT: S 71 ARG cc_start: 0.7793 (ttm-80) cc_final: 0.7485 (ptm-80) REVERT: S 73 ASN cc_start: 0.8214 (m-40) cc_final: 0.7878 (t0) REVERT: S 77 ARG cc_start: 0.7570 (mtm-85) cc_final: 0.7251 (mtm180) REVERT: S 81 ARG cc_start: 0.8636 (tpt170) cc_final: 0.8411 (tpt170) REVERT: S 82 HIS cc_start: 0.8101 (m170) cc_final: 0.7467 (m90) REVERT: S 84 GLN cc_start: 0.8530 (tp40) cc_final: 0.8194 (tp-100) REVERT: S 94 ASN cc_start: 0.8732 (t0) cc_final: 0.8084 (t0) REVERT: T 40 TYR cc_start: 0.8080 (m-80) cc_final: 0.7711 (m-80) REVERT: T 85 LYS cc_start: 0.8842 (mttm) cc_final: 0.8603 (mttm) REVERT: T 101 LEU cc_start: 0.8367 (mm) cc_final: 0.8127 (mm) REVERT: T 113 GLU cc_start: 0.8058 (mm-30) cc_final: 0.7564 (mm-30) REVERT: T 120 LYS cc_start: 0.8438 (tttp) cc_final: 0.8083 (mtpp) REVERT: U 90 MET cc_start: 0.8077 (mmm) cc_final: 0.7779 (mmm) REVERT: U 99 TYR cc_start: 0.8485 (t80) cc_final: 0.7728 (t80) REVERT: U 121 PRO cc_start: 0.9006 (Cg_exo) cc_final: 0.7907 (Cg_endo) REVERT: U 122 LYS cc_start: 0.9020 (ptpt) cc_final: 0.8537 (ptpt) REVERT: U 125 GLN cc_start: 0.8524 (mt0) cc_final: 0.8039 (mp10) REVERT: U 128 ARG cc_start: 0.8435 (mtm180) cc_final: 0.8223 (mtp85) REVERT: V 31 LYS cc_start: 0.8855 (tttt) cc_final: 0.8562 (tttm) REVERT: V 37 LEU cc_start: 0.8694 (mt) cc_final: 0.8321 (mm) REVERT: V 66 ILE cc_start: 0.9061 (mt) cc_final: 0.8702 (mm) REVERT: V 67 ARG cc_start: 0.8320 (ttm-80) cc_final: 0.7701 (ttp-110) REVERT: V 70 VAL cc_start: 0.8611 (t) cc_final: 0.8330 (m) REVERT: V 73 THR cc_start: 0.8824 (m) cc_final: 0.8539 (p) REVERT: W 48 LEU cc_start: 0.8244 (mt) cc_final: 0.7884 (mt) REVERT: W 52 ARG cc_start: 0.8278 (mtm-85) cc_final: 0.7879 (mtm-85) REVERT: W 53 ARG cc_start: 0.7843 (ttp-110) cc_final: 0.7484 (ttp-110) REVERT: W 54 TYR cc_start: 0.8018 (m-80) cc_final: 0.7596 (m-80) REVERT: W 56 LYS cc_start: 0.8798 (mttp) cc_final: 0.8533 (tttp) REVERT: W 65 LEU cc_start: 0.8244 (tp) cc_final: 0.7978 (tp) REVERT: W 78 PHE cc_start: 0.8364 (m-80) cc_final: 0.7289 (m-10) REVERT: W 85 GLN cc_start: 0.7499 (mt0) cc_final: 0.7176 (mt0) REVERT: W 90 MET cc_start: 0.7983 (mmm) cc_final: 0.7401 (mmm) REVERT: W 93 GLN cc_start: 0.8299 (tt0) cc_final: 0.7356 (tt0) REVERT: W 97 GLU cc_start: 0.7849 (mt-10) cc_final: 0.7508 (mt-10) REVERT: W 116 ARG cc_start: 0.7554 (ttp-110) cc_final: 0.7321 (ttp-110) REVERT: W 120 MET cc_start: 0.7447 (mtt) cc_final: 0.7214 (mmm) REVERT: W 122 LYS cc_start: 0.8781 (ptpt) cc_final: 0.8365 (mtmm) REVERT: W 124 ILE cc_start: 0.8833 (mt) cc_final: 0.8556 (tp) REVERT: W 128 ARG cc_start: 0.8202 (mtp180) cc_final: 0.7768 (mtp85) REVERT: W 131 ARG cc_start: 0.8618 (mtt180) cc_final: 0.8224 (ttm-80) REVERT: X 25 ASN cc_start: 0.8898 (m110) cc_final: 0.8372 (m-40) REVERT: X 30 THR cc_start: 0.7943 (OUTLIER) cc_final: 0.7611 (t) REVERT: X 31 LYS cc_start: 0.8362 (ttpt) cc_final: 0.7963 (ttpt) REVERT: X 55 ARG cc_start: 0.8574 (mtt90) cc_final: 0.8234 (mtt90) REVERT: X 58 LEU cc_start: 0.8804 (tp) cc_final: 0.8388 (tp) REVERT: X 62 LEU cc_start: 0.8798 (mt) cc_final: 0.8519 (mt) REVERT: X 67 ARG cc_start: 0.8137 (ttm110) cc_final: 0.7505 (ttm110) REVERT: X 75 HIS cc_start: 0.8173 (t70) cc_final: 0.7747 (t70) REVERT: X 92 ARG cc_start: 0.8074 (ttp80) cc_final: 0.7486 (ttp80) outliers start: 121 outliers final: 90 residues processed: 1713 average time/residue: 0.2859 time to fit residues: 766.5104 Evaluate side-chains 1778 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 1680 time to evaluate : 1.185 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 795 HIS Chi-restraints excluded: chain A residue 823 GLU Chi-restraints excluded: chain A residue 837 LEU Chi-restraints excluded: chain A residue 868 LEU Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 2064 ILE Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain A residue 2144 MET Chi-restraints excluded: chain C residue 19 HIS Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain E residue 15 ILE Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 127 THR Chi-restraints excluded: chain E residue 129 GLU Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 282 VAL Chi-restraints excluded: chain E residue 285 LYS Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 346 SER Chi-restraints excluded: chain E residue 377 ILE Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 402 THR Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 435 GLU Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 237 GLU Chi-restraints excluded: chain F residue 290 GLU Chi-restraints excluded: chain F residue 360 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 372 LYS Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain G residue 394 LEU Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain H residue 65 GLU Chi-restraints excluded: chain H residue 97 ASP Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 233 GLN Chi-restraints excluded: chain H residue 237 GLU Chi-restraints excluded: chain H residue 334 ARG Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 165 LYS Chi-restraints excluded: chain I residue 214 ASP Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 265 LYS Chi-restraints excluded: chain I residue 354 LEU Chi-restraints excluded: chain I residue 376 LYS Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain I residue 430 VAL Chi-restraints excluded: chain I residue 432 GLU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 62 MET Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 254 THR Chi-restraints excluded: chain J residue 351 LEU Chi-restraints excluded: chain P residue 297 MET Chi-restraints excluded: chain Q residue 30 VAL Chi-restraints excluded: chain Q residue 77 ARG Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain R residue 82 HIS Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 55 LEU Chi-restraints excluded: chain T residue 36 SER Chi-restraints excluded: chain T residue 54 ILE Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain T residue 82 HIS Chi-restraints excluded: chain T residue 108 LYS Chi-restraints excluded: chain U residue 68 GLN Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 59 GLU Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 23 ARG Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 74 GLU Chi-restraints excluded: chain X residue 90 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 445 optimal weight: 0.9980 chunk 147 optimal weight: 1.9990 chunk 344 optimal weight: 0.9980 chunk 170 optimal weight: 1.9990 chunk 193 optimal weight: 6.9990 chunk 305 optimal weight: 0.9990 chunk 77 optimal weight: 0.0010 chunk 210 optimal weight: 0.2980 chunk 365 optimal weight: 0.6980 chunk 396 optimal weight: 2.9990 chunk 385 optimal weight: 0.8980 overall best weight: 0.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 670 HIS ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 779 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 44 ASN E 247 ASN E 348 HIS E 450 GLN ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 221 GLN H 251 ASN ** I 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 408 GLN J 44 GLN J 233 GLN P 264 HIS Q 31 HIS ** Q 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 63 ASN U 68 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3550 r_free = 0.3550 target = 0.118855 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3203 r_free = 0.3203 target = 0.097163 restraints weight = 80852.558| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3254 r_free = 0.3254 target = 0.100381 restraints weight = 36187.087| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.102441 restraints weight = 20289.646| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.103778 restraints weight = 13426.305| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.104626 restraints weight = 10096.228| |-----------------------------------------------------------------------------| r_work (final): 0.3319 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7465 moved from start: 0.3394 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 44653 Z= 0.138 Angle : 0.619 15.594 61368 Z= 0.323 Chirality : 0.044 0.313 6975 Planarity : 0.004 0.071 6958 Dihedral : 21.110 178.102 8137 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 9.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 2.88 % Allowed : 20.49 % Favored : 76.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.54 (0.12), residues: 4739 helix: 1.92 (0.11), residues: 2377 sheet: 0.16 (0.20), residues: 686 loop : 0.21 (0.15), residues: 1676 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.000 ARG I 64 TYR 0.035 0.002 TYR A 621 PHE 0.042 0.001 PHE T 65 TRP 0.082 0.002 TRP C 360 HIS 0.009 0.001 HIS E 348 Details of bonding type rmsd/Z covalent geometry : bond 0.00281 / 0.14 (44645) covalent geometry : angle 0.61809 / 0.32 (61359) hydrogen bonds : bond 0.03987 / 2.59 ( 2173) hydrogen bonds : angle 3.77859 / 2.75 ( 5985) metal coordination : bond 0.01165 / 0.48 ( 8) metal coordination : angle 2.15208 / 1.10 ( 9) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1798 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 1679 time to evaluate : 1.369 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 615 ARG cc_start: 0.6771 (mpp80) cc_final: 0.6288 (mpt-90) REVERT: A 640 ILE cc_start: 0.8556 (mt) cc_final: 0.8177 (mp) REVERT: A 673 ILE cc_start: 0.8461 (mt) cc_final: 0.8005 (tt) REVERT: A 683 GLU cc_start: 0.8712 (tt0) cc_final: 0.7791 (tm-30) REVERT: A 696 LEU cc_start: 0.8149 (tp) cc_final: 0.7799 (tp) REVERT: A 706 LYS cc_start: 0.8399 (tttp) cc_final: 0.8105 (tttp) REVERT: A 714 LYS cc_start: 0.8309 (mmmt) cc_final: 0.8040 (mmmt) REVERT: A 719 HIS cc_start: 0.6420 (m-70) cc_final: 0.6196 (m-70) REVERT: A 725 TYR cc_start: 0.7995 (m-80) cc_final: 0.7740 (m-10) REVERT: A 726 LYS cc_start: 0.8233 (tptt) cc_final: 0.7785 (tppt) REVERT: A 746 ASP cc_start: 0.7196 (t0) cc_final: 0.6925 (t0) REVERT: A 747 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7090 (mm-30) REVERT: A 749 GLN cc_start: 0.8055 (pm20) cc_final: 0.7703 (pm20) REVERT: A 750 ASN cc_start: 0.8562 (m-40) cc_final: 0.7710 (m-40) REVERT: A 751 ILE cc_start: 0.8942 (OUTLIER) cc_final: 0.8512 (tt) REVERT: A 752 LYS cc_start: 0.9156 (ttpp) cc_final: 0.8830 (ptmm) REVERT: A 755 LYS cc_start: 0.8979 (mtpt) cc_final: 0.8407 (mtmm) REVERT: A 772 LEU cc_start: 0.8588 (mt) cc_final: 0.8209 (mm) REVERT: A 780 ASN cc_start: 0.7648 (m-40) cc_final: 0.7322 (m-40) REVERT: A 782 LEU cc_start: 0.8591 (mt) cc_final: 0.8280 (mt) REVERT: A 786 TRP cc_start: 0.8538 (t60) cc_final: 0.8063 (t60) REVERT: A 789 MET cc_start: 0.6869 (mmp) cc_final: 0.6267 (mmt) REVERT: A 791 PHE cc_start: 0.8581 (t80) cc_final: 0.8334 (t80) REVERT: A 823 GLU cc_start: 0.7644 (OUTLIER) cc_final: 0.6575 (tm-30) REVERT: A 836 PHE cc_start: 0.7574 (m-80) cc_final: 0.7126 (m-80) REVERT: A 838 LEU cc_start: 0.8154 (tp) cc_final: 0.7699 (tt) REVERT: A 873 MET cc_start: 0.7728 (OUTLIER) cc_final: 0.7253 (tpt) REVERT: A 943 MET cc_start: 0.7758 (mmm) cc_final: 0.7353 (mmp) REVERT: A 945 ARG cc_start: 0.7565 (ptp90) cc_final: 0.7189 (ptp-110) REVERT: A 952 GLU cc_start: 0.8011 (mm-30) cc_final: 0.7755 (mm-30) REVERT: A 964 LEU cc_start: 0.8697 (OUTLIER) cc_final: 0.7969 (mm) REVERT: A 968 ARG cc_start: 0.7572 (ttm110) cc_final: 0.7258 (ttm110) REVERT: A 1891 GLU cc_start: 0.7554 (tm-30) cc_final: 0.7209 (tm-30) REVERT: A 1892 LYS cc_start: 0.8014 (ttmm) cc_final: 0.7763 (ttpt) REVERT: A 1893 ARG cc_start: 0.8048 (mtt180) cc_final: 0.7600 (mtt90) REVERT: A 1901 LEU cc_start: 0.8601 (mt) cc_final: 0.8401 (mm) REVERT: A 1902 GLU cc_start: 0.7646 (tp30) cc_final: 0.7073 (tp30) REVERT: A 1904 ILE cc_start: 0.8193 (mt) cc_final: 0.7813 (mm) REVERT: A 1906 GLN cc_start: 0.8087 (mm110) cc_final: 0.7704 (mm-40) REVERT: A 1921 GLU cc_start: 0.7484 (mp0) cc_final: 0.7256 (mp0) REVERT: A 1924 ASP cc_start: 0.7521 (m-30) cc_final: 0.7208 (m-30) REVERT: A 1957 ARG cc_start: 0.7721 (mtp180) cc_final: 0.7193 (mtm-85) REVERT: A 1967 ASP cc_start: 0.7717 (m-30) cc_final: 0.7459 (t0) REVERT: A 1983 VAL cc_start: 0.8554 (t) cc_final: 0.8111 (p) REVERT: A 1984 GLU cc_start: 0.7047 (tt0) cc_final: 0.6642 (tm-30) REVERT: A 1991 HIS cc_start: 0.6864 (t70) cc_final: 0.6640 (t70) REVERT: A 2007 GLN cc_start: 0.7820 (mt0) cc_final: 0.7495 (mt0) REVERT: A 2009 GLN cc_start: 0.7583 (tt0) cc_final: 0.7256 (tt0) REVERT: A 2013 GLU cc_start: 0.7678 (tp30) cc_final: 0.6866 (tp30) REVERT: A 2014 LEU cc_start: 0.8427 (mt) cc_final: 0.8012 (mp) REVERT: A 2022 HIS cc_start: 0.6850 (t70) cc_final: 0.5454 (t70) REVERT: A 2023 ARG cc_start: 0.7641 (mmm160) cc_final: 0.6950 (mmm160) REVERT: A 2026 CYS cc_start: 0.8116 (m) cc_final: 0.7099 (m) REVERT: A 2032 PHE cc_start: 0.8285 (m-80) cc_final: 0.8054 (m-80) REVERT: A 2036 ARG cc_start: 0.7692 (ttp80) cc_final: 0.7393 (ttp-110) REVERT: A 2040 TYR cc_start: 0.8517 (t80) cc_final: 0.8125 (t80) REVERT: A 2045 LEU cc_start: 0.8582 (mt) cc_final: 0.8193 (mm) REVERT: A 2054 GLN cc_start: 0.7621 (tm-30) cc_final: 0.7270 (tm-30) REVERT: A 2061 ARG cc_start: 0.7264 (mmm-85) cc_final: 0.6803 (mmm-85) REVERT: A 2075 LEU cc_start: 0.8143 (mt) cc_final: 0.7869 (mt) REVERT: A 2079 LEU cc_start: 0.8896 (mt) cc_final: 0.8619 (mm) REVERT: A 2134 VAL cc_start: 0.8351 (t) cc_final: 0.7983 (p) REVERT: A 2144 MET cc_start: 0.7794 (mmt) cc_final: 0.7379 (mmm) REVERT: A 2154 ARG cc_start: 0.7802 (ptm-80) cc_final: 0.7403 (mtm110) REVERT: A 2165 ARG cc_start: 0.6705 (ttm-80) cc_final: 0.6393 (ttm-80) REVERT: A 2169 GLU cc_start: 0.7778 (pt0) cc_final: 0.7457 (mt-10) REVERT: A 2173 GLU cc_start: 0.7361 (mt-10) cc_final: 0.6846 (mt-10) REVERT: A 2179 LYS cc_start: 0.8010 (tppp) cc_final: 0.7300 (tppt) REVERT: A 2185 MET cc_start: 0.7657 (ttm) cc_final: 0.7159 (ttp) REVERT: A 2188 ASP cc_start: 0.7623 (m-30) cc_final: 0.7287 (m-30) REVERT: A 2192 GLU cc_start: 0.8132 (tp30) cc_final: 0.7909 (mm-30) REVERT: B 314 ARG cc_start: 0.7589 (ttp-110) cc_final: 0.7133 (ttp-110) REVERT: B 320 ARG cc_start: 0.7556 (mmt90) cc_final: 0.7290 (tpp-160) REVERT: C 33 LYS cc_start: 0.8528 (mtmm) cc_final: 0.8219 (mtmm) REVERT: C 61 GLN cc_start: 0.8290 (tt0) cc_final: 0.7808 (tt0) REVERT: C 62 LYS cc_start: 0.8550 (mttp) cc_final: 0.8320 (ttmm) REVERT: C 82 GLU cc_start: 0.7468 (pm20) cc_final: 0.7256 (pm20) REVERT: C 106 GLN cc_start: 0.8310 (mt0) cc_final: 0.7936 (mt0) REVERT: C 111 GLU cc_start: 0.7758 (mt-10) cc_final: 0.7345 (mm-30) REVERT: C 115 GLU cc_start: 0.7540 (mm-30) cc_final: 0.7165 (mp0) REVERT: C 149 ASP cc_start: 0.7194 (t0) cc_final: 0.6786 (t0) REVERT: C 165 LYS cc_start: 0.8285 (ttpp) cc_final: 0.7737 (ttpp) REVERT: C 185 LYS cc_start: 0.8554 (mtmt) cc_final: 0.8212 (mtpp) REVERT: C 187 ILE cc_start: 0.8812 (mt) cc_final: 0.8554 (mm) REVERT: C 195 VAL cc_start: 0.8638 (m) cc_final: 0.8394 (m) REVERT: C 218 ARG cc_start: 0.7647 (ttp80) cc_final: 0.7166 (ttp80) REVERT: C 221 ASP cc_start: 0.7455 (m-30) cc_final: 0.7076 (m-30) REVERT: C 245 LYS cc_start: 0.7585 (mmpt) cc_final: 0.6922 (mmtm) REVERT: C 246 LYS cc_start: 0.8009 (mmmt) cc_final: 0.7494 (mmmt) REVERT: C 267 ILE cc_start: 0.8534 (OUTLIER) cc_final: 0.8257 (pt) REVERT: C 279 GLU cc_start: 0.8050 (tp30) cc_final: 0.7615 (mm-30) REVERT: C 291 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7073 (mt-10) REVERT: C 292 MET cc_start: 0.8166 (ptp) cc_final: 0.7870 (ptm) REVERT: C 302 ILE cc_start: 0.8625 (mt) cc_final: 0.8409 (mm) REVERT: C 337 VAL cc_start: 0.8998 (t) cc_final: 0.8634 (m) REVERT: C 366 ILE cc_start: 0.8264 (tt) cc_final: 0.7889 (tp) REVERT: C 369 ASN cc_start: 0.8372 (t0) cc_final: 0.7967 (t0) REVERT: C 374 ASP cc_start: 0.8309 (m-30) cc_final: 0.8055 (m-30) REVERT: D 24 ARG cc_start: 0.9005 (mtt180) cc_final: 0.8474 (mtt-85) REVERT: D 30 ARG cc_start: 0.8030 (ttm170) cc_final: 0.7686 (ttm170) REVERT: D 37 ASN cc_start: 0.8252 (t0) cc_final: 0.8036 (t0) REVERT: D 82 LYS cc_start: 0.8215 (mtmm) cc_final: 0.7767 (mtmm) REVERT: D 130 SER cc_start: 0.8909 (m) cc_final: 0.8383 (p) REVERT: D 134 ARG cc_start: 0.8265 (mmm160) cc_final: 0.8021 (mmm160) REVERT: E 22 LYS cc_start: 0.8473 (mmtp) cc_final: 0.8076 (mmtp) REVERT: E 76 LYS cc_start: 0.8364 (mtmm) cc_final: 0.7727 (mtmm) REVERT: E 100 GLU cc_start: 0.7523 (mt-10) cc_final: 0.6974 (mt-10) REVERT: E 107 LYS cc_start: 0.7758 (pttt) cc_final: 0.7425 (pttm) REVERT: E 110 GLU cc_start: 0.7827 (tp30) cc_final: 0.7250 (tp30) REVERT: E 113 MET cc_start: 0.7626 (tpt) cc_final: 0.7071 (tpp) REVERT: E 118 ARG cc_start: 0.7626 (ttm170) cc_final: 0.7041 (ttm-80) REVERT: E 135 VAL cc_start: 0.8420 (t) cc_final: 0.8155 (p) REVERT: E 161 LEU cc_start: 0.8509 (mt) cc_final: 0.7913 (mm) REVERT: E 168 LYS cc_start: 0.8121 (ttmt) cc_final: 0.7636 (ttmt) REVERT: E 200 VAL cc_start: 0.8224 (t) cc_final: 0.7749 (m) REVERT: E 230 LYS cc_start: 0.8077 (OUTLIER) cc_final: 0.7768 (tttp) REVERT: E 232 LYS cc_start: 0.8181 (tptt) cc_final: 0.7664 (tptt) REVERT: E 233 GLU cc_start: 0.7338 (tt0) cc_final: 0.7039 (tt0) REVERT: E 251 GLN cc_start: 0.8047 (mt0) cc_final: 0.7811 (mt0) REVERT: E 257 LEU cc_start: 0.8661 (mm) cc_final: 0.8355 (mm) REVERT: E 260 MET cc_start: 0.7758 (mmm) cc_final: 0.7451 (mmm) REVERT: E 264 MET cc_start: 0.7005 (mtm) cc_final: 0.6788 (mtm) REVERT: E 270 GLU cc_start: 0.7159 (mt-10) cc_final: 0.6840 (mt-10) REVERT: E 280 ASN cc_start: 0.8249 (m-40) cc_final: 0.7866 (m-40) REVERT: E 281 LYS cc_start: 0.8281 (mttt) cc_final: 0.7971 (mttp) REVERT: E 286 TYR cc_start: 0.8426 (m-10) cc_final: 0.8073 (m-80) REVERT: E 289 GLN cc_start: 0.7980 (OUTLIER) cc_final: 0.7661 (mt0) REVERT: E 295 VAL cc_start: 0.8410 (t) cc_final: 0.8028 (m) REVERT: E 343 ASP cc_start: 0.6399 (t0) cc_final: 0.5808 (t0) REVERT: E 372 LYS cc_start: 0.8530 (mtpt) cc_final: 0.8202 (tttt) REVERT: E 376 LYS cc_start: 0.8608 (tptt) cc_final: 0.8209 (tppp) REVERT: E 388 GLU cc_start: 0.7390 (tp30) cc_final: 0.6822 (tp30) REVERT: E 396 GLU cc_start: 0.7574 (mt-10) cc_final: 0.7055 (mt-10) REVERT: E 420 ASN cc_start: 0.8484 (m-40) cc_final: 0.8142 (m110) REVERT: E 422 LYS cc_start: 0.8196 (mmtp) cc_final: 0.7870 (mmtp) REVERT: E 439 ASP cc_start: 0.7505 (p0) cc_final: 0.7147 (p0) REVERT: F 26 SER cc_start: 0.8032 (m) cc_final: 0.7671 (m) REVERT: F 34 ASP cc_start: 0.8306 (p0) cc_final: 0.8033 (p0) REVERT: F 38 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7658 (mm-30) REVERT: F 41 GLN cc_start: 0.8543 (tp40) cc_final: 0.8090 (tp-100) REVERT: F 46 MET cc_start: 0.7242 (mmm) cc_final: 0.6997 (mmm) REVERT: F 61 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7348 (mm-30) REVERT: F 67 LYS cc_start: 0.8344 (tttp) cc_final: 0.7959 (ttpp) REVERT: F 83 LYS cc_start: 0.8210 (mtmm) cc_final: 0.7653 (mtmm) REVERT: F 107 GLU cc_start: 0.7565 (mt-10) cc_final: 0.6965 (mt-10) REVERT: F 132 LYS cc_start: 0.7627 (ttmm) cc_final: 0.7225 (ttmm) REVERT: F 163 LEU cc_start: 0.7884 (mt) cc_final: 0.7468 (mp) REVERT: F 171 ILE cc_start: 0.8855 (mt) cc_final: 0.8473 (pt) REVERT: F 178 MET cc_start: 0.7669 (tpp) cc_final: 0.7415 (tpp) REVERT: F 183 THR cc_start: 0.8381 (m) cc_final: 0.8053 (p) REVERT: F 233 GLN cc_start: 0.7759 (tt0) cc_final: 0.7357 (tt0) REVERT: F 234 LYS cc_start: 0.7520 (mttt) cc_final: 0.6945 (mttt) REVERT: F 235 ARG cc_start: 0.6974 (mmm-85) cc_final: 0.6629 (mmm-85) REVERT: F 236 LYS cc_start: 0.8282 (mmtp) cc_final: 0.7985 (mmtp) REVERT: F 238 VAL cc_start: 0.8697 (t) cc_final: 0.8344 (m) REVERT: F 264 ASP cc_start: 0.7583 (t0) cc_final: 0.7216 (t70) REVERT: F 268 ILE cc_start: 0.8447 (mt) cc_final: 0.8216 (mm) REVERT: F 271 GLU cc_start: 0.7823 (mp0) cc_final: 0.7462 (mp0) REVERT: F 276 ILE cc_start: 0.8544 (mt) cc_final: 0.8319 (mt) REVERT: F 288 LYS cc_start: 0.8335 (tttt) cc_final: 0.7850 (tttt) REVERT: F 307 GLU cc_start: 0.7563 (mp0) cc_final: 0.7153 (mp0) REVERT: F 317 GLU cc_start: 0.7522 (mt-10) cc_final: 0.7126 (mt-10) REVERT: F 329 ASN cc_start: 0.8096 (p0) cc_final: 0.7475 (p0) REVERT: F 356 ILE cc_start: 0.8322 (mt) cc_final: 0.7924 (tp) REVERT: F 366 ASP cc_start: 0.7324 (m-30) cc_final: 0.6786 (m-30) REVERT: F 377 GLU cc_start: 0.7492 (tp30) cc_final: 0.7216 (tp30) REVERT: F 379 ASP cc_start: 0.7569 (t0) cc_final: 0.7176 (t0) REVERT: F 380 VAL cc_start: 0.8489 (t) cc_final: 0.8109 (p) REVERT: F 404 GLN cc_start: 0.8022 (mt0) cc_final: 0.7796 (mt0) REVERT: F 415 LYS cc_start: 0.8533 (tptt) cc_final: 0.8101 (tptt) REVERT: F 419 THR cc_start: 0.8171 (p) cc_final: 0.7761 (t) REVERT: F 441 GLN cc_start: 0.7832 (mm-40) cc_final: 0.7383 (mm-40) REVERT: F 445 GLU cc_start: 0.7292 (mm-30) cc_final: 0.6739 (mm-30) REVERT: F 447 GLN cc_start: 0.7585 (tp40) cc_final: 0.7248 (tp40) REVERT: G 22 LYS cc_start: 0.8512 (mmtm) cc_final: 0.8224 (mmtm) REVERT: G 46 ARG cc_start: 0.8325 (mtp180) cc_final: 0.7955 (mtp85) REVERT: G 94 CYS cc_start: 0.7762 (t) cc_final: 0.7541 (t) REVERT: G 105 GLU cc_start: 0.7206 (mt-10) cc_final: 0.6591 (mt-10) REVERT: G 110 GLU cc_start: 0.7773 (tp30) cc_final: 0.7268 (tp30) REVERT: G 117 ARG cc_start: 0.8123 (mmm160) cc_final: 0.7723 (mmm160) REVERT: G 125 LYS cc_start: 0.7876 (mtmt) cc_final: 0.7471 (ttmm) REVERT: G 126 GLU cc_start: 0.7212 (mt-10) cc_final: 0.6967 (mt-10) REVERT: G 128 LYS cc_start: 0.8526 (tttt) cc_final: 0.7917 (mmmt) REVERT: G 132 GLU cc_start: 0.7217 (mt-10) cc_final: 0.6968 (mt-10) REVERT: G 134 GLU cc_start: 0.7729 (tt0) cc_final: 0.7469 (tt0) REVERT: G 158 ILE cc_start: 0.8638 (OUTLIER) cc_final: 0.8266 (tp) REVERT: G 171 LYS cc_start: 0.8287 (mtpt) cc_final: 0.7518 (mtpt) REVERT: G 172 LEU cc_start: 0.8274 (mt) cc_final: 0.8063 (mt) REVERT: G 202 ARG cc_start: 0.8101 (ttt90) cc_final: 0.7748 (ttt90) REVERT: G 205 ARG cc_start: 0.7206 (ttt90) cc_final: 0.6911 (mtp85) REVERT: G 218 GLU cc_start: 0.6819 (mm-30) cc_final: 0.6518 (mm-30) REVERT: G 223 LEU cc_start: 0.8240 (tp) cc_final: 0.7681 (tt) REVERT: G 225 LYS cc_start: 0.8220 (mmpt) cc_final: 0.7766 (mmpt) REVERT: G 230 LYS cc_start: 0.8360 (mttp) cc_final: 0.8027 (mttm) REVERT: G 233 GLU cc_start: 0.7250 (tt0) cc_final: 0.6977 (tt0) REVERT: G 234 ILE cc_start: 0.8717 (mt) cc_final: 0.8474 (mm) REVERT: G 242 ASP cc_start: 0.6683 (m-30) cc_final: 0.6139 (m-30) REVERT: G 244 ASP cc_start: 0.7028 (m-30) cc_final: 0.6456 (m-30) REVERT: G 249 ARG cc_start: 0.7225 (ttm-80) cc_final: 0.7017 (ttm170) REVERT: G 254 GLN cc_start: 0.7386 (mm-40) cc_final: 0.7022 (mm-40) REVERT: G 258 SER cc_start: 0.8302 (m) cc_final: 0.7719 (p) REVERT: G 262 GLN cc_start: 0.7497 (mt0) cc_final: 0.7200 (mm-40) REVERT: G 267 LYS cc_start: 0.8007 (tttp) cc_final: 0.7112 (tttp) REVERT: G 281 LYS cc_start: 0.8160 (mtpp) cc_final: 0.7829 (mttp) REVERT: G 282 VAL cc_start: 0.8300 (t) cc_final: 0.8062 (p) REVERT: G 285 LYS cc_start: 0.8008 (ttpp) cc_final: 0.7551 (mtpp) REVERT: G 291 ILE cc_start: 0.8176 (mm) cc_final: 0.7922 (tt) REVERT: G 326 ILE cc_start: 0.8375 (mt) cc_final: 0.8052 (mm) REVERT: G 332 ASN cc_start: 0.8067 (p0) cc_final: 0.7654 (p0) REVERT: G 353 ASP cc_start: 0.7914 (m-30) cc_final: 0.7642 (m-30) REVERT: G 354 LEU cc_start: 0.8689 (tp) cc_final: 0.8349 (tt) REVERT: G 357 ARG cc_start: 0.8240 (mtt90) cc_final: 0.8017 (mtt-85) REVERT: G 369 GLN cc_start: 0.8319 (mp10) cc_final: 0.8066 (mp10) REVERT: G 397 ILE cc_start: 0.8054 (mt) cc_final: 0.7836 (mt) REVERT: G 402 THR cc_start: 0.8226 (t) cc_final: 0.7452 (p) REVERT: G 441 LYS cc_start: 0.8441 (mttt) cc_final: 0.8145 (mtpt) REVERT: G 445 LYS cc_start: 0.8399 (mttm) cc_final: 0.8009 (mttm) REVERT: G 446 ILE cc_start: 0.8384 (mt) cc_final: 0.8097 (mm) REVERT: H 18 ARG cc_start: 0.7864 (mtp85) cc_final: 0.7606 (mtt-85) REVERT: H 22 ILE cc_start: 0.8419 (mt) cc_final: 0.8052 (mm) REVERT: H 61 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7194 (mm-30) REVERT: H 68 ILE cc_start: 0.8610 (mm) cc_final: 0.8260 (mm) REVERT: H 75 ILE cc_start: 0.8559 (mt) cc_final: 0.8331 (mp) REVERT: H 88 MET cc_start: 0.7964 (mmp) cc_final: 0.7747 (mmm) REVERT: H 92 GLN cc_start: 0.8173 (mm-40) cc_final: 0.7910 (mm-40) REVERT: H 103 ILE cc_start: 0.8061 (pt) cc_final: 0.7677 (pt) REVERT: H 107 GLU cc_start: 0.7337 (mt-10) cc_final: 0.6835 (mt-10) REVERT: H 117 GLU cc_start: 0.7415 (tp30) cc_final: 0.7036 (tp30) REVERT: H 133 GLU cc_start: 0.7209 (tt0) cc_final: 0.6768 (tt0) REVERT: H 136 GLU cc_start: 0.7219 (mt-10) cc_final: 0.6992 (mm-30) REVERT: H 167 GLU cc_start: 0.7248 (mt-10) cc_final: 0.6952 (mt-10) REVERT: H 168 MET cc_start: 0.7476 (mtm) cc_final: 0.7244 (ptp) REVERT: H 171 ILE cc_start: 0.8355 (tt) cc_final: 0.7979 (tp) REVERT: H 181 SER cc_start: 0.7902 (t) cc_final: 0.7502 (p) REVERT: H 184 LYS cc_start: 0.8035 (ttpt) cc_final: 0.7792 (ttpt) REVERT: H 186 LYS cc_start: 0.8101 (ttpt) cc_final: 0.7773 (mtpt) REVERT: H 191 ASP cc_start: 0.7631 (m-30) cc_final: 0.7322 (m-30) REVERT: H 195 ILE cc_start: 0.8386 (mt) cc_final: 0.7992 (tt) REVERT: H 201 LYS cc_start: 0.8015 (ptmt) cc_final: 0.7605 (ptmt) REVERT: H 233 GLN cc_start: 0.7615 (OUTLIER) cc_final: 0.7286 (mp-120) REVERT: H 236 LYS cc_start: 0.8287 (ttmt) cc_final: 0.7802 (ttmt) REVERT: H 246 GLU cc_start: 0.7684 (mt-10) cc_final: 0.7402 (mt-10) REVERT: H 262 SER cc_start: 0.8413 (p) cc_final: 0.8000 (t) REVERT: H 267 GLU cc_start: 0.7376 (mt-10) cc_final: 0.7142 (mt-10) REVERT: H 275 GLN cc_start: 0.7365 (mm110) cc_final: 0.6818 (mm110) REVERT: H 303 MET cc_start: 0.7686 (mmp) cc_final: 0.7216 (mmm) REVERT: H 319 ASP cc_start: 0.7475 (p0) cc_final: 0.7269 (p0) REVERT: H 336 ARG cc_start: 0.8306 (mtp180) cc_final: 0.7705 (mtp180) REVERT: H 341 GLN cc_start: 0.8406 (mm-40) cc_final: 0.7880 (mm-40) REVERT: H 352 ASP cc_start: 0.7514 (m-30) cc_final: 0.7138 (t0) REVERT: H 353 ARG cc_start: 0.7392 (ttm110) cc_final: 0.7016 (ttm110) REVERT: H 368 LYS cc_start: 0.8297 (ttmt) cc_final: 0.7997 (mtpp) REVERT: H 371 LEU cc_start: 0.8226 (mt) cc_final: 0.7765 (mm) REVERT: H 384 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7009 (mm-30) REVERT: H 392 ARG cc_start: 0.7573 (mtp180) cc_final: 0.7355 (ttp80) REVERT: H 414 ARG cc_start: 0.7872 (tpp80) cc_final: 0.7608 (tpp80) REVERT: H 415 LYS cc_start: 0.8433 (tptt) cc_final: 0.8137 (tptm) REVERT: H 422 GLN cc_start: 0.8064 (mm-40) cc_final: 0.7785 (mp10) REVERT: H 430 TYR cc_start: 0.8352 (t80) cc_final: 0.8066 (t80) REVERT: H 431 SER cc_start: 0.8289 (p) cc_final: 0.8081 (m) REVERT: H 433 PHE cc_start: 0.7709 (m-80) cc_final: 0.7198 (m-10) REVERT: H 436 GLU cc_start: 0.7081 (tm-30) cc_final: 0.6686 (tm-30) REVERT: H 445 GLU cc_start: 0.7510 (tt0) cc_final: 0.7179 (tm-30) REVERT: I 17 SER cc_start: 0.8396 (m) cc_final: 0.7958 (t) REVERT: I 21 VAL cc_start: 0.8271 (t) cc_final: 0.7917 (m) REVERT: I 43 GLU cc_start: 0.7402 (mp0) cc_final: 0.7027 (mp0) REVERT: I 44 ASN cc_start: 0.7878 (t0) cc_final: 0.7454 (t0) REVERT: I 49 CYS cc_start: 0.8189 (m) cc_final: 0.7808 (m) REVERT: I 81 LEU cc_start: 0.8262 (mt) cc_final: 0.8032 (mm) REVERT: I 108 LYS cc_start: 0.7792 (mtmt) cc_final: 0.7265 (mttp) REVERT: I 110 GLU cc_start: 0.7766 (tp30) cc_final: 0.7213 (tp30) REVERT: I 113 MET cc_start: 0.7351 (tpp) cc_final: 0.7058 (tpp) REVERT: I 114 GLU cc_start: 0.7484 (mt-10) cc_final: 0.7243 (mt-10) REVERT: I 118 ARG cc_start: 0.7745 (tpp80) cc_final: 0.7410 (ttm-80) REVERT: I 124 ILE cc_start: 0.8148 (mt) cc_final: 0.7713 (tp) REVERT: I 134 GLU cc_start: 0.7704 (tt0) cc_final: 0.7412 (tm-30) REVERT: I 135 VAL cc_start: 0.8328 (t) cc_final: 0.6913 (m) REVERT: I 139 THR cc_start: 0.8339 (m) cc_final: 0.7818 (p) REVERT: I 141 CYS cc_start: 0.7960 (m) cc_final: 0.7679 (t) REVERT: I 162 LYS cc_start: 0.8667 (ttmt) cc_final: 0.8299 (ttpp) REVERT: I 175 SER cc_start: 0.8126 (m) cc_final: 0.7900 (p) REVERT: I 179 SER cc_start: 0.8564 (m) cc_final: 0.8010 (p) REVERT: I 183 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7326 (mm-30) REVERT: I 184 ARG cc_start: 0.7551 (mtt180) cc_final: 0.7264 (mtt180) REVERT: I 185 VAL cc_start: 0.8630 (t) cc_final: 0.8318 (p) REVERT: I 194 GLU cc_start: 0.7472 (mt-10) cc_final: 0.7043 (mt-10) REVERT: I 236 GLN cc_start: 0.7410 (tt0) cc_final: 0.7173 (tt0) REVERT: I 244 ASP cc_start: 0.7392 (m-30) cc_final: 0.7098 (m-30) REVERT: I 256 ILE cc_start: 0.8418 (OUTLIER) cc_final: 0.8190 (tp) REVERT: I 260 MET cc_start: 0.7456 (mtp) cc_final: 0.7163 (mtp) REVERT: I 267 LYS cc_start: 0.8306 (ttpp) cc_final: 0.7831 (ttpp) REVERT: I 274 LYS cc_start: 0.8532 (tptt) cc_final: 0.8226 (ttmt) REVERT: I 278 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7260 (mm-30) REVERT: I 281 LYS cc_start: 0.8282 (mttt) cc_final: 0.7834 (mtpt) REVERT: I 285 LYS cc_start: 0.8259 (tttp) cc_final: 0.8007 (ttmm) REVERT: I 295 VAL cc_start: 0.8612 (t) cc_final: 0.8333 (m) REVERT: I 302 ASP cc_start: 0.7738 (t0) cc_final: 0.7408 (t0) REVERT: I 306 MET cc_start: 0.7982 (mmm) cc_final: 0.7329 (mmm) REVERT: I 310 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6734 (mt-10) REVERT: I 314 TYR cc_start: 0.8381 (t80) cc_final: 0.8081 (t80) REVERT: I 323 ILE cc_start: 0.8372 (mt) cc_final: 0.8152 (pt) REVERT: I 327 VAL cc_start: 0.8254 (t) cc_final: 0.7879 (p) REVERT: I 353 ASP cc_start: 0.7504 (m-30) cc_final: 0.7208 (m-30) REVERT: I 359 MET cc_start: 0.7518 (mtm) cc_final: 0.6687 (mtm) REVERT: I 376 LYS cc_start: 0.8348 (OUTLIER) cc_final: 0.7909 (mmmm) REVERT: I 396 GLU cc_start: 0.7626 (mt-10) cc_final: 0.7311 (mt-10) REVERT: I 400 LYS cc_start: 0.8417 (ttmm) cc_final: 0.8164 (ttmm) REVERT: I 419 ILE cc_start: 0.8345 (mt) cc_final: 0.8032 (tt) REVERT: I 432 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7172 (tp30) REVERT: I 435 GLU cc_start: 0.7723 (mm-30) cc_final: 0.7443 (mm-30) REVERT: I 436 LEU cc_start: 0.8313 (mt) cc_final: 0.7901 (mm) REVERT: J 46 MET cc_start: 0.7425 (mmt) cc_final: 0.6752 (mmt) REVERT: J 83 LYS cc_start: 0.7894 (mtmt) cc_final: 0.7678 (mtmm) REVERT: J 92 GLN cc_start: 0.7638 (mm-40) cc_final: 0.7159 (mp10) REVERT: J 108 ILE cc_start: 0.8747 (pt) cc_final: 0.8526 (pt) REVERT: J 115 LYS cc_start: 0.8069 (mtmm) cc_final: 0.7802 (mtmm) REVERT: J 117 GLU cc_start: 0.7284 (tp30) cc_final: 0.7078 (tp30) REVERT: J 136 GLU cc_start: 0.7522 (mt-10) cc_final: 0.7207 (mm-30) REVERT: J 142 VAL cc_start: 0.8660 (t) cc_final: 0.8174 (m) REVERT: J 162 THR cc_start: 0.8459 (m) cc_final: 0.7806 (p) REVERT: J 178 MET cc_start: 0.7699 (tpp) cc_final: 0.7236 (tpp) REVERT: J 201 LYS cc_start: 0.8308 (tptm) cc_final: 0.7803 (tptm) REVERT: J 234 LYS cc_start: 0.8066 (mtpt) cc_final: 0.7753 (mtpt) REVERT: J 236 LYS cc_start: 0.7997 (ttpt) cc_final: 0.7657 (ttpt) REVERT: J 246 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6872 (mt-10) REVERT: J 248 ASP cc_start: 0.7360 (m-30) cc_final: 0.7022 (m-30) REVERT: J 251 ASN cc_start: 0.8046 (m-40) cc_final: 0.7732 (m110) REVERT: J 267 GLU cc_start: 0.7621 (mt-10) cc_final: 0.7128 (mt-10) REVERT: J 269 LYS cc_start: 0.8139 (mmtp) cc_final: 0.7807 (mmtp) REVERT: J 279 LYS cc_start: 0.8567 (tppt) cc_final: 0.8234 (tppp) REVERT: J 282 GLU cc_start: 0.7572 (tt0) cc_final: 0.7183 (tt0) REVERT: J 285 GLU cc_start: 0.7343 (mm-30) cc_final: 0.6680 (mm-30) REVERT: J 286 GLU cc_start: 0.7380 (mt-10) cc_final: 0.6981 (mt-10) REVERT: J 288 LYS cc_start: 0.8803 (mttm) cc_final: 0.8525 (mttp) REVERT: J 299 ASP cc_start: 0.7182 (t0) cc_final: 0.6785 (t0) REVERT: J 314 ARG cc_start: 0.7548 (mmt180) cc_final: 0.6681 (mmt180) REVERT: J 319 ASP cc_start: 0.7667 (p0) cc_final: 0.6781 (p0) REVERT: J 320 MET cc_start: 0.7734 (mmt) cc_final: 0.7368 (mmp) REVERT: J 357 VAL cc_start: 0.8430 (t) cc_final: 0.8112 (m) REVERT: J 365 LYS cc_start: 0.7757 (ttpp) cc_final: 0.7426 (ttpp) REVERT: J 375 CYS cc_start: 0.8001 (m) cc_final: 0.7553 (m) REVERT: J 395 LEU cc_start: 0.8805 (mt) cc_final: 0.8601 (mm) REVERT: J 396 GLU cc_start: 0.7871 (mt-10) cc_final: 0.7413 (mt-10) REVERT: J 417 LYS cc_start: 0.8244 (mmtm) cc_final: 0.7882 (mmtm) REVERT: J 422 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7445 (mm-40) REVERT: J 430 TYR cc_start: 0.8259 (t80) cc_final: 0.7824 (t80) REVERT: J 437 SER cc_start: 0.8109 (t) cc_final: 0.7856 (m) REVERT: J 445 GLU cc_start: 0.7392 (tm-30) cc_final: 0.6973 (tm-30) REVERT: P 238 MET cc_start: 0.5361 (ttm) cc_final: 0.5068 (ttm) REVERT: P 269 GLU cc_start: 0.7165 (mm-30) cc_final: 0.6852 (mm-30) REVERT: Q 17 ARG cc_start: 0.7995 (ttp-170) cc_final: 0.7285 (ttp80) REVERT: Q 20 ARG cc_start: 0.8211 (mtm-85) cc_final: 0.7613 (mtm-85) REVERT: Q 25 PHE cc_start: 0.7875 (m-80) cc_final: 0.7358 (t80) REVERT: Q 35 ARG cc_start: 0.8211 (mtp180) cc_final: 0.7587 (mtp85) REVERT: Q 42 ARG cc_start: 0.7001 (mtt180) cc_final: 0.6349 (mtt180) REVERT: Q 63 LEU cc_start: 0.8510 (mt) cc_final: 0.8108 (mt) REVERT: Q 64 GLU cc_start: 0.7718 (tm-30) cc_final: 0.7068 (tm-30) REVERT: Q 81 ARG cc_start: 0.8078 (tpt170) cc_final: 0.7197 (tpt170) REVERT: R 59 MET cc_start: 0.8693 (tpp) cc_final: 0.8398 (tpp) REVERT: R 67 ASN cc_start: 0.8005 (m110) cc_final: 0.7406 (m110) REVERT: R 83 TYR cc_start: 0.6927 (m-10) cc_final: 0.6653 (m-10) REVERT: R 91 SER cc_start: 0.8941 (p) cc_final: 0.8483 (t) REVERT: R 95 GLN cc_start: 0.8459 (tt0) cc_final: 0.8179 (tt0) REVERT: R 96 THR cc_start: 0.8498 (m) cc_final: 0.7720 (p) REVERT: R 109 HIS cc_start: 0.8050 (m-70) cc_final: 0.7530 (m-70) REVERT: R 113 GLU cc_start: 0.8466 (mm-30) cc_final: 0.8168 (tp30) REVERT: R 120 LYS cc_start: 0.8673 (tttp) cc_final: 0.8193 (tttp) REVERT: S 23 LEU cc_start: 0.8481 (mt) cc_final: 0.8207 (mt) REVERT: S 63 LEU cc_start: 0.8924 (tp) cc_final: 0.8375 (tt) REVERT: S 68 ASN cc_start: 0.8549 (m-40) cc_final: 0.8024 (m-40) REVERT: S 71 ARG cc_start: 0.7774 (ttm-80) cc_final: 0.7459 (ptm-80) REVERT: S 73 ASN cc_start: 0.8175 (m-40) cc_final: 0.7834 (t0) REVERT: S 77 ARG cc_start: 0.7555 (mtm-85) cc_final: 0.7251 (mtm180) REVERT: S 81 ARG cc_start: 0.8610 (tpt170) cc_final: 0.8302 (tpp-160) REVERT: S 82 HIS cc_start: 0.8076 (m170) cc_final: 0.7496 (m90) REVERT: S 84 GLN cc_start: 0.8520 (tp40) cc_final: 0.8211 (tp-100) REVERT: S 94 ASN cc_start: 0.8713 (t0) cc_final: 0.8070 (t0) REVERT: T 40 TYR cc_start: 0.8143 (m-80) cc_final: 0.7743 (m-80) REVERT: T 85 LYS cc_start: 0.8812 (mttm) cc_final: 0.8578 (mttm) REVERT: T 101 LEU cc_start: 0.8349 (mm) cc_final: 0.8102 (mm) REVERT: T 113 GLU cc_start: 0.7982 (mm-30) cc_final: 0.7464 (mm-30) REVERT: T 120 LYS cc_start: 0.8433 (tttp) cc_final: 0.8072 (mtpp) REVERT: U 90 MET cc_start: 0.8062 (mmm) cc_final: 0.7740 (mmm) REVERT: U 99 TYR cc_start: 0.8482 (t80) cc_final: 0.7711 (t80) REVERT: U 121 PRO cc_start: 0.8997 (Cg_exo) cc_final: 0.7908 (Cg_endo) REVERT: U 122 LYS cc_start: 0.9012 (ptpt) cc_final: 0.8521 (ptpt) REVERT: U 125 GLN cc_start: 0.8548 (mt0) cc_final: 0.8043 (mp10) REVERT: U 128 ARG cc_start: 0.8432 (mtm180) cc_final: 0.8222 (mtp85) REVERT: V 31 LYS cc_start: 0.8868 (tttt) cc_final: 0.8574 (tttm) REVERT: V 37 LEU cc_start: 0.8695 (mt) cc_final: 0.8319 (mm) REVERT: V 66 ILE cc_start: 0.9055 (mt) cc_final: 0.8692 (mm) REVERT: V 67 ARG cc_start: 0.8306 (ttm-80) cc_final: 0.7693 (ttp-110) REVERT: V 70 VAL cc_start: 0.8588 (t) cc_final: 0.8325 (m) REVERT: V 73 THR cc_start: 0.8826 (m) cc_final: 0.8539 (p) REVERT: W 48 LEU cc_start: 0.8240 (mt) cc_final: 0.7868 (mt) REVERT: W 49 ARG cc_start: 0.8148 (ttp80) cc_final: 0.7656 (ttp-170) REVERT: W 52 ARG cc_start: 0.8274 (mtm-85) cc_final: 0.7862 (mtm-85) REVERT: W 53 ARG cc_start: 0.7829 (ttp-110) cc_final: 0.7460 (ttp-110) REVERT: W 54 TYR cc_start: 0.7968 (m-80) cc_final: 0.7562 (m-80) REVERT: W 56 LYS cc_start: 0.8821 (mttp) cc_final: 0.8463 (tttp) REVERT: W 65 LEU cc_start: 0.8229 (tp) cc_final: 0.7949 (tp) REVERT: W 78 PHE cc_start: 0.8344 (m-80) cc_final: 0.7622 (m-10) REVERT: W 85 GLN cc_start: 0.7482 (mt0) cc_final: 0.7113 (mt0) REVERT: W 90 MET cc_start: 0.7946 (mmm) cc_final: 0.7385 (mmm) REVERT: W 93 GLN cc_start: 0.8277 (tt0) cc_final: 0.7325 (tt0) REVERT: W 97 GLU cc_start: 0.7821 (mt-10) cc_final: 0.7504 (mt-10) REVERT: W 116 ARG cc_start: 0.7551 (ttp-110) cc_final: 0.7317 (ttp-110) REVERT: W 120 MET cc_start: 0.7415 (mtt) cc_final: 0.7188 (mmm) REVERT: W 122 LYS cc_start: 0.8763 (ptpt) cc_final: 0.8341 (mtmm) REVERT: W 124 ILE cc_start: 0.8798 (mt) cc_final: 0.8504 (tp) REVERT: W 128 ARG cc_start: 0.8203 (mtp180) cc_final: 0.7762 (mtp85) REVERT: W 131 ARG cc_start: 0.8618 (mtt180) cc_final: 0.8212 (ttm-80) REVERT: X 25 ASN cc_start: 0.8903 (m110) cc_final: 0.8359 (m-40) REVERT: X 30 THR cc_start: 0.7978 (OUTLIER) cc_final: 0.7602 (t) REVERT: X 31 LYS cc_start: 0.8376 (ttpt) cc_final: 0.7965 (ttpt) REVERT: X 55 ARG cc_start: 0.8555 (mtt90) cc_final: 0.8238 (mtt90) REVERT: X 58 LEU cc_start: 0.8768 (tp) cc_final: 0.8303 (tp) REVERT: X 62 LEU cc_start: 0.8802 (mt) cc_final: 0.8511 (mt) REVERT: X 67 ARG cc_start: 0.8130 (ttm110) cc_final: 0.7583 (ttm110) REVERT: X 75 HIS cc_start: 0.8104 (t70) cc_final: 0.7645 (t70) REVERT: X 92 ARG cc_start: 0.8061 (ttp80) cc_final: 0.7468 (ttp80) outliers start: 119 outliers final: 90 residues processed: 1711 average time/residue: 0.2700 time to fit residues: 720.1710 Evaluate side-chains 1761 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1658 time to evaluate : 1.199 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 674 VAL Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 751 ILE Chi-restraints excluded: chain A residue 795 HIS Chi-restraints excluded: chain A residue 801 ARG Chi-restraints excluded: chain A residue 823 GLU Chi-restraints excluded: chain A residue 837 LEU Chi-restraints excluded: chain A residue 868 LEU Chi-restraints excluded: chain A residue 873 MET Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 2064 ILE Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain B residue 181 GLU Chi-restraints excluded: chain C residue 19 HIS Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 201 VAL Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 265 GLU Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain E residue 15 ILE Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 127 THR Chi-restraints excluded: chain E residue 129 GLU Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 289 GLN Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 346 SER Chi-restraints excluded: chain E residue 377 ILE Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 402 THR Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 435 GLU Chi-restraints excluded: chain E residue 441 LYS Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 360 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 129 GLU Chi-restraints excluded: chain G residue 158 ILE Chi-restraints excluded: chain G residue 259 MET Chi-restraints excluded: chain G residue 372 LYS Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain G residue 394 LEU Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain H residue 97 ASP Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 233 GLN Chi-restraints excluded: chain H residue 237 GLU Chi-restraints excluded: chain H residue 334 ARG Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 214 ASP Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 263 LEU Chi-restraints excluded: chain I residue 265 LYS Chi-restraints excluded: chain I residue 354 LEU Chi-restraints excluded: chain I residue 376 LYS Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain I residue 430 VAL Chi-restraints excluded: chain I residue 432 GLU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 62 MET Chi-restraints excluded: chain J residue 202 ILE Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 348 ILE Chi-restraints excluded: chain J residue 351 LEU Chi-restraints excluded: chain J residue 424 ASP Chi-restraints excluded: chain P residue 297 MET Chi-restraints excluded: chain Q residue 30 VAL Chi-restraints excluded: chain Q residue 77 ARG Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain R residue 82 HIS Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain T residue 36 SER Chi-restraints excluded: chain T residue 54 ILE Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain T residue 82 HIS Chi-restraints excluded: chain T residue 108 LYS Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 59 GLU Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 23 ARG Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 74 GLU Chi-restraints excluded: chain X residue 90 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 320 optimal weight: 2.9990 chunk 188 optimal weight: 0.6980 chunk 319 optimal weight: 3.9990 chunk 480 optimal weight: 10.0000 chunk 59 optimal weight: 4.9990 chunk 252 optimal weight: 2.9990 chunk 393 optimal weight: 50.0000 chunk 2 optimal weight: 0.8980 chunk 377 optimal weight: 0.9980 chunk 289 optimal weight: 0.5980 chunk 423 optimal weight: 3.9990 overall best weight: 1.2382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 670 HIS ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 779 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2007 GLN ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 348 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 408 GLN ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 233 GLN P 264 HIS Q 31 HIS ** Q 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 63 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3539 r_free = 0.3539 target = 0.118047 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3192 r_free = 0.3192 target = 0.096433 restraints weight = 81185.928| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 51)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.099631 restraints weight = 36403.238| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3275 r_free = 0.3275 target = 0.101672 restraints weight = 20440.235| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.103000 restraints weight = 13550.874| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 48)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.103856 restraints weight = 10200.990| |-----------------------------------------------------------------------------| r_work (final): 0.3289 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7484 moved from start: 0.3521 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 44653 Z= 0.194 Angle : 0.643 15.291 61368 Z= 0.337 Chirality : 0.045 0.319 6975 Planarity : 0.004 0.072 6958 Dihedral : 21.135 175.944 8137 Min Nonbonded Distance : 1.848 Molprobity Statistics. All-atom Clashscore : 9.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 2.69 % Allowed : 20.93 % Favored : 76.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.42 (0.12), residues: 4739 helix: 1.82 (0.11), residues: 2377 sheet: 0.10 (0.19), residues: 708 loop : 0.16 (0.15), residues: 1654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG I 64 TYR 0.046 0.002 TYR H 430 PHE 0.045 0.002 PHE C 79 TRP 0.072 0.002 TRP C 360 HIS 0.009 0.001 HIS P 264 Details of bonding type rmsd/Z covalent geometry : bond 0.00389 / 0.19 (44645) covalent geometry : angle 0.64288 / 0.34 (61359) hydrogen bonds : bond 0.04230 / 2.76 ( 2173) hydrogen bonds : angle 3.86189 / 2.82 ( 5985) metal coordination : bond 0.01683 / 0.73 ( 8) metal coordination : angle 2.30040 / 1.19 ( 9) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9478 Ramachandran restraints generated. 4739 Oldfield, 0 Emsley, 4739 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1793 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 1682 time to evaluate : 1.149 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 615 ARG cc_start: 0.6831 (mpp80) cc_final: 0.6513 (mpp-170) REVERT: A 627 ASP cc_start: 0.8095 (t70) cc_final: 0.7631 (t70) REVERT: A 634 GLU cc_start: 0.7779 (tm-30) cc_final: 0.6770 (pp20) REVERT: A 635 LYS cc_start: 0.8175 (pttm) cc_final: 0.7489 (ptpp) REVERT: A 640 ILE cc_start: 0.8567 (mt) cc_final: 0.8245 (mp) REVERT: A 663 GLU cc_start: 0.6945 (mp0) cc_final: 0.6654 (mp0) REVERT: A 673 ILE cc_start: 0.8475 (mt) cc_final: 0.8004 (tt) REVERT: A 683 GLU cc_start: 0.8702 (tt0) cc_final: 0.7835 (tm-30) REVERT: A 696 LEU cc_start: 0.8226 (tp) cc_final: 0.7877 (tp) REVERT: A 706 LYS cc_start: 0.8398 (tttp) cc_final: 0.8116 (tttp) REVERT: A 714 LYS cc_start: 0.8339 (mmmt) cc_final: 0.8057 (mmmt) REVERT: A 719 HIS cc_start: 0.6420 (m-70) cc_final: 0.6139 (m-70) REVERT: A 722 ILE cc_start: 0.7659 (mp) cc_final: 0.7288 (tp) REVERT: A 725 TYR cc_start: 0.8023 (m-80) cc_final: 0.7755 (m-80) REVERT: A 726 LYS cc_start: 0.8248 (tptt) cc_final: 0.7797 (tppt) REVERT: A 746 ASP cc_start: 0.7154 (t0) cc_final: 0.6910 (t0) REVERT: A 747 GLU cc_start: 0.7716 (mm-30) cc_final: 0.7159 (mm-30) REVERT: A 749 GLN cc_start: 0.8039 (pm20) cc_final: 0.7657 (pm20) REVERT: A 750 ASN cc_start: 0.8555 (m-40) cc_final: 0.8160 (m-40) REVERT: A 751 ILE cc_start: 0.8949 (mm) cc_final: 0.8551 (tt) REVERT: A 752 LYS cc_start: 0.9127 (ttpp) cc_final: 0.8815 (ptmm) REVERT: A 755 LYS cc_start: 0.8986 (mtpt) cc_final: 0.8420 (mtmm) REVERT: A 772 LEU cc_start: 0.8635 (mt) cc_final: 0.8249 (mm) REVERT: A 780 ASN cc_start: 0.7698 (m-40) cc_final: 0.7459 (m-40) REVERT: A 782 LEU cc_start: 0.8613 (mt) cc_final: 0.8243 (mt) REVERT: A 786 TRP cc_start: 0.8573 (t60) cc_final: 0.8067 (t60) REVERT: A 789 MET cc_start: 0.6875 (mmp) cc_final: 0.6287 (mmt) REVERT: A 823 GLU cc_start: 0.7661 (OUTLIER) cc_final: 0.6594 (tm-30) REVERT: A 834 ARG cc_start: 0.8232 (mmp80) cc_final: 0.7423 (tpp80) REVERT: A 836 PHE cc_start: 0.7649 (m-80) cc_final: 0.7238 (m-80) REVERT: A 838 LEU cc_start: 0.8161 (tp) cc_final: 0.7756 (tt) REVERT: A 873 MET cc_start: 0.7751 (OUTLIER) cc_final: 0.7271 (tpt) REVERT: A 943 MET cc_start: 0.7781 (mmm) cc_final: 0.7372 (mmp) REVERT: A 945 ARG cc_start: 0.7597 (ptp90) cc_final: 0.7228 (ptp-110) REVERT: A 952 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7762 (mm-30) REVERT: A 959 GLU cc_start: 0.7825 (tt0) cc_final: 0.7380 (tt0) REVERT: A 964 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.7989 (mm) REVERT: A 968 ARG cc_start: 0.7594 (ttm110) cc_final: 0.7230 (ttm110) REVERT: A 1890 GLU cc_start: 0.7637 (mm-30) cc_final: 0.7417 (tp30) REVERT: A 1891 GLU cc_start: 0.7570 (tm-30) cc_final: 0.7242 (tm-30) REVERT: A 1892 LYS cc_start: 0.8044 (ttmm) cc_final: 0.7709 (ttpp) REVERT: A 1893 ARG cc_start: 0.8084 (mtt180) cc_final: 0.7625 (mtt90) REVERT: A 1901 LEU cc_start: 0.8616 (mt) cc_final: 0.8411 (mm) REVERT: A 1902 GLU cc_start: 0.7667 (tp30) cc_final: 0.7069 (tp30) REVERT: A 1904 ILE cc_start: 0.8210 (mt) cc_final: 0.7833 (mm) REVERT: A 1906 GLN cc_start: 0.8103 (mm110) cc_final: 0.7745 (mm-40) REVERT: A 1921 GLU cc_start: 0.7552 (mp0) cc_final: 0.7317 (mp0) REVERT: A 1924 ASP cc_start: 0.7555 (m-30) cc_final: 0.7243 (m-30) REVERT: A 1967 ASP cc_start: 0.7713 (m-30) cc_final: 0.7459 (t0) REVERT: A 1983 VAL cc_start: 0.8567 (t) cc_final: 0.8115 (p) REVERT: A 1984 GLU cc_start: 0.7033 (tt0) cc_final: 0.6607 (tm-30) REVERT: A 2007 GLN cc_start: 0.7815 (mt0) cc_final: 0.7524 (mt0) REVERT: A 2013 GLU cc_start: 0.7694 (tp30) cc_final: 0.7408 (tm-30) REVERT: A 2014 LEU cc_start: 0.8429 (mt) cc_final: 0.7167 (mt) REVERT: A 2022 HIS cc_start: 0.6900 (t70) cc_final: 0.5512 (t70) REVERT: A 2023 ARG cc_start: 0.7641 (mmm160) cc_final: 0.7065 (mmm160) REVERT: A 2026 CYS cc_start: 0.8169 (m) cc_final: 0.7146 (m) REVERT: A 2032 PHE cc_start: 0.8268 (m-80) cc_final: 0.8038 (m-80) REVERT: A 2036 ARG cc_start: 0.7731 (ttp80) cc_final: 0.7413 (ttp-110) REVERT: A 2045 LEU cc_start: 0.8597 (mt) cc_final: 0.8176 (mm) REVERT: A 2054 GLN cc_start: 0.7661 (tm-30) cc_final: 0.7342 (tm-30) REVERT: A 2061 ARG cc_start: 0.7292 (mmm-85) cc_final: 0.6822 (mmm-85) REVERT: A 2075 LEU cc_start: 0.8161 (mt) cc_final: 0.7809 (mm) REVERT: A 2079 LEU cc_start: 0.8919 (mt) cc_final: 0.8639 (mm) REVERT: A 2134 VAL cc_start: 0.8327 (t) cc_final: 0.7989 (p) REVERT: A 2144 MET cc_start: 0.7747 (mmt) cc_final: 0.7317 (mmm) REVERT: A 2173 GLU cc_start: 0.7485 (mt-10) cc_final: 0.6993 (mt-10) REVERT: A 2179 LYS cc_start: 0.8006 (tppp) cc_final: 0.7349 (tppp) REVERT: A 2185 MET cc_start: 0.7673 (ttm) cc_final: 0.7312 (ptm) REVERT: A 2188 ASP cc_start: 0.7600 (m-30) cc_final: 0.7254 (m-30) REVERT: A 2192 GLU cc_start: 0.8106 (tp30) cc_final: 0.7893 (mm-30) REVERT: A 2196 PHE cc_start: 0.7090 (m-80) cc_final: 0.6523 (m-80) REVERT: B 314 ARG cc_start: 0.7585 (ttp-110) cc_final: 0.7111 (ttp-110) REVERT: B 320 ARG cc_start: 0.7545 (mmt90) cc_final: 0.7287 (tpp-160) REVERT: C 17 TYR cc_start: 0.7584 (OUTLIER) cc_final: 0.7162 (t80) REVERT: C 61 GLN cc_start: 0.8271 (tt0) cc_final: 0.7782 (tt0) REVERT: C 62 LYS cc_start: 0.8610 (mttp) cc_final: 0.8278 (ttmm) REVERT: C 106 GLN cc_start: 0.8373 (mt0) cc_final: 0.8009 (mt0) REVERT: C 111 GLU cc_start: 0.7747 (mt-10) cc_final: 0.7351 (mm-30) REVERT: C 115 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7238 (mp0) REVERT: C 149 ASP cc_start: 0.7176 (t0) cc_final: 0.6772 (t0) REVERT: C 165 LYS cc_start: 0.8245 (ttpp) cc_final: 0.7756 (ttpp) REVERT: C 185 LYS cc_start: 0.8569 (mtmt) cc_final: 0.8227 (mtpp) REVERT: C 187 ILE cc_start: 0.8839 (mt) cc_final: 0.8349 (mm) REVERT: C 195 VAL cc_start: 0.8599 (m) cc_final: 0.8350 (m) REVERT: C 198 GLU cc_start: 0.7684 (mp0) cc_final: 0.7274 (pm20) REVERT: C 218 ARG cc_start: 0.7684 (ttp80) cc_final: 0.7187 (ttp80) REVERT: C 221 ASP cc_start: 0.7513 (m-30) cc_final: 0.7147 (m-30) REVERT: C 245 LYS cc_start: 0.7581 (mmpt) cc_final: 0.6854 (mmtm) REVERT: C 246 LYS cc_start: 0.8020 (mmmt) cc_final: 0.7493 (mmmt) REVERT: C 267 ILE cc_start: 0.8509 (OUTLIER) cc_final: 0.8185 (pt) REVERT: C 279 GLU cc_start: 0.8093 (tp30) cc_final: 0.7658 (mm-30) REVERT: C 292 MET cc_start: 0.8191 (ptp) cc_final: 0.6974 (ptp) REVERT: C 296 GLU cc_start: 0.7614 (tt0) cc_final: 0.7195 (tm-30) REVERT: C 302 ILE cc_start: 0.8626 (mt) cc_final: 0.8424 (mm) REVERT: C 337 VAL cc_start: 0.9011 (t) cc_final: 0.8662 (m) REVERT: C 366 ILE cc_start: 0.8297 (tt) cc_final: 0.7918 (tp) REVERT: C 369 ASN cc_start: 0.8413 (t0) cc_final: 0.8039 (t0) REVERT: C 374 ASP cc_start: 0.8342 (m-30) cc_final: 0.8076 (m-30) REVERT: D 24 ARG cc_start: 0.9020 (mtt180) cc_final: 0.8648 (mtt-85) REVERT: D 30 ARG cc_start: 0.8032 (ttm170) cc_final: 0.7708 (ttm170) REVERT: D 82 LYS cc_start: 0.8249 (mtmm) cc_final: 0.7785 (mtmm) REVERT: D 130 SER cc_start: 0.8915 (m) cc_final: 0.8399 (p) REVERT: D 134 ARG cc_start: 0.8247 (mmm160) cc_final: 0.8008 (mmm160) REVERT: E 22 LYS cc_start: 0.8468 (mmtp) cc_final: 0.8085 (mmtp) REVERT: E 100 GLU cc_start: 0.7557 (mt-10) cc_final: 0.7016 (mt-10) REVERT: E 107 LYS cc_start: 0.7847 (pttt) cc_final: 0.7378 (pttt) REVERT: E 110 GLU cc_start: 0.7871 (tp30) cc_final: 0.7367 (tp30) REVERT: E 113 MET cc_start: 0.7647 (tpt) cc_final: 0.7107 (tpp) REVERT: E 118 ARG cc_start: 0.7645 (ttm170) cc_final: 0.7065 (ttm-80) REVERT: E 131 TYR cc_start: 0.7395 (m-80) cc_final: 0.7152 (m-10) REVERT: E 135 VAL cc_start: 0.8469 (t) cc_final: 0.8236 (p) REVERT: E 168 LYS cc_start: 0.8113 (ttmt) cc_final: 0.7654 (ttmt) REVERT: E 200 VAL cc_start: 0.8270 (t) cc_final: 0.7837 (m) REVERT: E 230 LYS cc_start: 0.8114 (OUTLIER) cc_final: 0.7792 (tttp) REVERT: E 232 LYS cc_start: 0.8209 (tptt) cc_final: 0.7650 (tptt) REVERT: E 233 GLU cc_start: 0.7335 (tt0) cc_final: 0.7057 (tt0) REVERT: E 251 GLN cc_start: 0.8090 (mt0) cc_final: 0.7845 (mt0) REVERT: E 257 LEU cc_start: 0.8642 (mm) cc_final: 0.8339 (mm) REVERT: E 260 MET cc_start: 0.7766 (mmm) cc_final: 0.7467 (mmm) REVERT: E 264 MET cc_start: 0.6893 (mtm) cc_final: 0.6657 (mtm) REVERT: E 270 GLU cc_start: 0.7169 (mt-10) cc_final: 0.6470 (mt-10) REVERT: E 280 ASN cc_start: 0.8260 (m-40) cc_final: 0.7884 (m-40) REVERT: E 281 LYS cc_start: 0.8282 (mttt) cc_final: 0.7963 (mttp) REVERT: E 286 TYR cc_start: 0.8426 (m-10) cc_final: 0.8105 (m-80) REVERT: E 295 VAL cc_start: 0.8384 (t) cc_final: 0.8021 (m) REVERT: E 343 ASP cc_start: 0.6459 (t0) cc_final: 0.5870 (t0) REVERT: E 372 LYS cc_start: 0.8542 (mtpt) cc_final: 0.8199 (tttt) REVERT: E 376 LYS cc_start: 0.8621 (tptt) cc_final: 0.8224 (tppp) REVERT: E 388 GLU cc_start: 0.7400 (tp30) cc_final: 0.6838 (tp30) REVERT: E 396 GLU cc_start: 0.7575 (mt-10) cc_final: 0.6987 (mt-10) REVERT: E 420 ASN cc_start: 0.8480 (m-40) cc_final: 0.8135 (m110) REVERT: E 422 LYS cc_start: 0.8216 (mmtp) cc_final: 0.7896 (mmtp) REVERT: E 439 ASP cc_start: 0.7486 (p0) cc_final: 0.7147 (p0) REVERT: F 26 SER cc_start: 0.8044 (m) cc_final: 0.7707 (m) REVERT: F 38 GLU cc_start: 0.8037 (mm-30) cc_final: 0.7737 (mm-30) REVERT: F 41 GLN cc_start: 0.8569 (tp40) cc_final: 0.8102 (tp-100) REVERT: F 46 MET cc_start: 0.7261 (mmm) cc_final: 0.7017 (mmm) REVERT: F 61 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7338 (mm-30) REVERT: F 67 LYS cc_start: 0.8359 (tttp) cc_final: 0.7986 (ttpp) REVERT: F 83 LYS cc_start: 0.8215 (mtmm) cc_final: 0.7670 (mtmm) REVERT: F 98 THR cc_start: 0.8329 (m) cc_final: 0.8073 (t) REVERT: F 107 GLU cc_start: 0.7553 (mt-10) cc_final: 0.6965 (mt-10) REVERT: F 132 LYS cc_start: 0.7676 (ttmm) cc_final: 0.7275 (ttmm) REVERT: F 163 LEU cc_start: 0.7914 (mt) cc_final: 0.7492 (mp) REVERT: F 171 ILE cc_start: 0.8853 (mt) cc_final: 0.8498 (pt) REVERT: F 178 MET cc_start: 0.7725 (tpp) cc_final: 0.7445 (tpp) REVERT: F 183 THR cc_start: 0.8406 (m) cc_final: 0.8076 (p) REVERT: F 233 GLN cc_start: 0.7751 (tt0) cc_final: 0.7330 (tt0) REVERT: F 234 LYS cc_start: 0.7528 (mttt) cc_final: 0.6915 (mttt) REVERT: F 235 ARG cc_start: 0.6974 (mmm-85) cc_final: 0.6636 (mmm-85) REVERT: F 236 LYS cc_start: 0.8296 (mmtp) cc_final: 0.7961 (mmtp) REVERT: F 238 VAL cc_start: 0.8688 (t) cc_final: 0.8345 (m) REVERT: F 264 ASP cc_start: 0.7604 (t0) cc_final: 0.7239 (t70) REVERT: F 268 ILE cc_start: 0.8452 (mt) cc_final: 0.8235 (mm) REVERT: F 271 GLU cc_start: 0.7878 (mp0) cc_final: 0.7488 (mp0) REVERT: F 288 LYS cc_start: 0.8333 (tttt) cc_final: 0.7858 (tttt) REVERT: F 307 GLU cc_start: 0.7561 (mp0) cc_final: 0.7136 (mp0) REVERT: F 317 GLU cc_start: 0.7542 (mt-10) cc_final: 0.7171 (mt-10) REVERT: F 329 ASN cc_start: 0.8113 (p0) cc_final: 0.7590 (p0) REVERT: F 334 ARG cc_start: 0.7100 (ttp80) cc_final: 0.6643 (ttt90) REVERT: F 356 ILE cc_start: 0.8320 (mt) cc_final: 0.7904 (tp) REVERT: F 366 ASP cc_start: 0.7390 (m-30) cc_final: 0.6840 (m-30) REVERT: F 377 GLU cc_start: 0.7506 (tp30) cc_final: 0.7207 (tp30) REVERT: F 379 ASP cc_start: 0.7573 (t0) cc_final: 0.7186 (t0) REVERT: F 380 VAL cc_start: 0.8505 (t) cc_final: 0.8137 (p) REVERT: F 415 LYS cc_start: 0.8534 (tptt) cc_final: 0.8092 (tptt) REVERT: F 419 THR cc_start: 0.8204 (p) cc_final: 0.7797 (t) REVERT: F 441 GLN cc_start: 0.7747 (mm-40) cc_final: 0.7305 (mm-40) REVERT: F 445 GLU cc_start: 0.7337 (mm-30) cc_final: 0.6758 (mm-30) REVERT: F 447 GLN cc_start: 0.7695 (OUTLIER) cc_final: 0.7346 (tp40) REVERT: G 22 LYS cc_start: 0.8529 (mmtm) cc_final: 0.8250 (mmtm) REVERT: G 47 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6863 (mt-10) REVERT: G 94 CYS cc_start: 0.7737 (t) cc_final: 0.7534 (t) REVERT: G 105 GLU cc_start: 0.7264 (mt-10) cc_final: 0.6664 (mt-10) REVERT: G 110 GLU cc_start: 0.7815 (tp30) cc_final: 0.7210 (tp30) REVERT: G 123 ARG cc_start: 0.7587 (ttm170) cc_final: 0.6870 (ttm-80) REVERT: G 125 LYS cc_start: 0.7920 (mtmt) cc_final: 0.7511 (ttmm) REVERT: G 126 GLU cc_start: 0.7250 (mt-10) cc_final: 0.6997 (mt-10) REVERT: G 128 LYS cc_start: 0.8527 (tttt) cc_final: 0.7917 (mmmt) REVERT: G 132 GLU cc_start: 0.7239 (mt-10) cc_final: 0.7004 (mt-10) REVERT: G 134 GLU cc_start: 0.7740 (tt0) cc_final: 0.7124 (tt0) REVERT: G 162 LYS cc_start: 0.8040 (ttmt) cc_final: 0.7659 (tmmt) REVERT: G 171 LYS cc_start: 0.8343 (mtpt) cc_final: 0.7611 (mtpt) REVERT: G 172 LEU cc_start: 0.8319 (mt) cc_final: 0.8074 (mt) REVERT: G 205 ARG cc_start: 0.7292 (ttt90) cc_final: 0.6837 (mtp85) REVERT: G 215 LEU cc_start: 0.7714 (tp) cc_final: 0.7387 (tp) REVERT: G 218 GLU cc_start: 0.6834 (mm-30) cc_final: 0.6544 (mm-30) REVERT: G 223 LEU cc_start: 0.8252 (tp) cc_final: 0.7591 (tt) REVERT: G 225 LYS cc_start: 0.8243 (mmpt) cc_final: 0.7763 (mmpt) REVERT: G 230 LYS cc_start: 0.8273 (mttp) cc_final: 0.7944 (mttm) REVERT: G 233 GLU cc_start: 0.7272 (tt0) cc_final: 0.6990 (tt0) REVERT: G 234 ILE cc_start: 0.8691 (mt) cc_final: 0.8445 (mm) REVERT: G 242 ASP cc_start: 0.6737 (m-30) cc_final: 0.6182 (m-30) REVERT: G 244 ASP cc_start: 0.7036 (m-30) cc_final: 0.6658 (m-30) REVERT: G 249 ARG cc_start: 0.7258 (ttm-80) cc_final: 0.7052 (ttm170) REVERT: G 254 GLN cc_start: 0.7407 (mm-40) cc_final: 0.7036 (mm-40) REVERT: G 258 SER cc_start: 0.8276 (m) cc_final: 0.7695 (p) REVERT: G 262 GLN cc_start: 0.7513 (mt0) cc_final: 0.7222 (mm-40) REVERT: G 267 LYS cc_start: 0.8017 (tttp) cc_final: 0.7102 (tttp) REVERT: G 281 LYS cc_start: 0.8160 (mtpp) cc_final: 0.7847 (mttp) REVERT: G 282 VAL cc_start: 0.8309 (t) cc_final: 0.8097 (p) REVERT: G 285 LYS cc_start: 0.8012 (ttpp) cc_final: 0.7457 (ttpp) REVERT: G 291 ILE cc_start: 0.8186 (mm) cc_final: 0.7939 (tt) REVERT: G 326 ILE cc_start: 0.8382 (mt) cc_final: 0.8078 (mm) REVERT: G 332 ASN cc_start: 0.8086 (p0) cc_final: 0.7616 (p0) REVERT: G 353 ASP cc_start: 0.7916 (m-30) cc_final: 0.7658 (m-30) REVERT: G 354 LEU cc_start: 0.8688 (tp) cc_final: 0.8382 (tt) REVERT: G 369 GLN cc_start: 0.8328 (mp10) cc_final: 0.8078 (mp10) REVERT: G 397 ILE cc_start: 0.8044 (mt) cc_final: 0.7830 (mt) REVERT: G 402 THR cc_start: 0.8308 (t) cc_final: 0.7568 (p) REVERT: G 419 ILE cc_start: 0.8483 (mm) cc_final: 0.8239 (tp) REVERT: G 432 GLU cc_start: 0.7383 (tt0) cc_final: 0.6930 (tt0) REVERT: G 441 LYS cc_start: 0.8461 (mttt) cc_final: 0.8181 (mtpt) REVERT: G 445 LYS cc_start: 0.8422 (mttm) cc_final: 0.8011 (mttm) REVERT: G 446 ILE cc_start: 0.8408 (mt) cc_final: 0.8117 (mm) REVERT: H 22 ILE cc_start: 0.8376 (mt) cc_final: 0.8018 (mm) REVERT: H 68 ILE cc_start: 0.8644 (mm) cc_final: 0.8303 (mm) REVERT: H 88 MET cc_start: 0.7985 (mmp) cc_final: 0.7758 (mmm) REVERT: H 92 GLN cc_start: 0.8173 (mm-40) cc_final: 0.7874 (mm-40) REVERT: H 107 GLU cc_start: 0.7365 (mt-10) cc_final: 0.6901 (mt-10) REVERT: H 133 GLU cc_start: 0.7222 (tt0) cc_final: 0.6778 (tt0) REVERT: H 136 GLU cc_start: 0.7204 (mt-10) cc_final: 0.6978 (mm-30) REVERT: H 167 GLU cc_start: 0.7437 (mt-10) cc_final: 0.7121 (mt-10) REVERT: H 171 ILE cc_start: 0.8356 (tt) cc_final: 0.8015 (tp) REVERT: H 181 SER cc_start: 0.7903 (t) cc_final: 0.7517 (p) REVERT: H 184 LYS cc_start: 0.8066 (ttpt) cc_final: 0.7809 (ttpt) REVERT: H 186 LYS cc_start: 0.8062 (ttpt) cc_final: 0.7792 (mtpt) REVERT: H 191 ASP cc_start: 0.7645 (m-30) cc_final: 0.7317 (m-30) REVERT: H 195 ILE cc_start: 0.8392 (mt) cc_final: 0.8036 (tt) REVERT: H 201 LYS cc_start: 0.8011 (ptmt) cc_final: 0.7593 (ptmt) REVERT: H 211 ARG cc_start: 0.7783 (ttt180) cc_final: 0.7080 (tpp80) REVERT: H 233 GLN cc_start: 0.7714 (mt0) cc_final: 0.7230 (mp-120) REVERT: H 234 LYS cc_start: 0.8189 (mtmm) cc_final: 0.7836 (mtmt) REVERT: H 236 LYS cc_start: 0.8262 (ttmt) cc_final: 0.7781 (ttmt) REVERT: H 262 SER cc_start: 0.8391 (p) cc_final: 0.7997 (t) REVERT: H 275 GLN cc_start: 0.7397 (mm110) cc_final: 0.6840 (mm110) REVERT: H 303 MET cc_start: 0.7730 (mmp) cc_final: 0.7219 (mmm) REVERT: H 336 ARG cc_start: 0.8327 (mtp180) cc_final: 0.7673 (mtp180) REVERT: H 341 GLN cc_start: 0.8423 (mm-40) cc_final: 0.7854 (mm-40) REVERT: H 352 ASP cc_start: 0.7543 (m-30) cc_final: 0.7185 (t0) REVERT: H 353 ARG cc_start: 0.7415 (ttm110) cc_final: 0.7007 (ttm110) REVERT: H 368 LYS cc_start: 0.8316 (ttmt) cc_final: 0.8012 (mtpp) REVERT: H 371 LEU cc_start: 0.8221 (mt) cc_final: 0.7785 (mm) REVERT: H 384 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7042 (mm-30) REVERT: H 392 ARG cc_start: 0.7517 (mtp180) cc_final: 0.7315 (ttp80) REVERT: H 414 ARG cc_start: 0.7920 (tpp80) cc_final: 0.7662 (tpp80) REVERT: H 415 LYS cc_start: 0.8490 (tptt) cc_final: 0.8167 (tptm) REVERT: H 422 GLN cc_start: 0.8101 (mm-40) cc_final: 0.7834 (mp10) REVERT: H 430 TYR cc_start: 0.8239 (t80) cc_final: 0.7976 (t80) REVERT: H 433 PHE cc_start: 0.7646 (m-80) cc_final: 0.7324 (m-10) REVERT: H 436 GLU cc_start: 0.6987 (tm-30) cc_final: 0.6663 (tm-30) REVERT: H 445 GLU cc_start: 0.7532 (tt0) cc_final: 0.7186 (tt0) REVERT: H 447 GLN cc_start: 0.7288 (tt0) cc_final: 0.7079 (tt0) REVERT: I 17 SER cc_start: 0.8414 (m) cc_final: 0.7996 (t) REVERT: I 21 VAL cc_start: 0.8279 (t) cc_final: 0.7935 (m) REVERT: I 43 GLU cc_start: 0.7450 (mp0) cc_final: 0.7061 (mp0) REVERT: I 44 ASN cc_start: 0.7887 (t0) cc_final: 0.7289 (t0) REVERT: I 49 CYS cc_start: 0.8214 (m) cc_final: 0.7862 (m) REVERT: I 81 LEU cc_start: 0.8289 (mt) cc_final: 0.8053 (mm) REVERT: I 108 LYS cc_start: 0.7790 (mtmt) cc_final: 0.7213 (mttp) REVERT: I 110 GLU cc_start: 0.7776 (tp30) cc_final: 0.7220 (tp30) REVERT: I 113 MET cc_start: 0.7383 (tpp) cc_final: 0.7061 (tpp) REVERT: I 114 GLU cc_start: 0.7455 (mt-10) cc_final: 0.7167 (mt-10) REVERT: I 116 PHE cc_start: 0.8364 (m-80) cc_final: 0.8152 (m-80) REVERT: I 118 ARG cc_start: 0.7800 (tpp80) cc_final: 0.7433 (ttm-80) REVERT: I 124 ILE cc_start: 0.8152 (mt) cc_final: 0.7716 (tp) REVERT: I 134 GLU cc_start: 0.7703 (tt0) cc_final: 0.7390 (tm-30) REVERT: I 135 VAL cc_start: 0.8350 (t) cc_final: 0.6935 (m) REVERT: I 139 THR cc_start: 0.8358 (m) cc_final: 0.7781 (p) REVERT: I 141 CYS cc_start: 0.7942 (m) cc_final: 0.7641 (t) REVERT: I 162 LYS cc_start: 0.8713 (ttmt) cc_final: 0.8346 (ttpp) REVERT: I 179 SER cc_start: 0.8607 (m) cc_final: 0.8069 (p) REVERT: I 183 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7376 (mm-30) REVERT: I 184 ARG cc_start: 0.7551 (mtt180) cc_final: 0.7270 (mtt180) REVERT: I 185 VAL cc_start: 0.8646 (t) cc_final: 0.8349 (p) REVERT: I 194 GLU cc_start: 0.7497 (mt-10) cc_final: 0.7099 (mt-10) REVERT: I 236 GLN cc_start: 0.7417 (tt0) cc_final: 0.7154 (tt0) REVERT: I 244 ASP cc_start: 0.7438 (m-30) cc_final: 0.7168 (m-30) REVERT: I 256 ILE cc_start: 0.8416 (OUTLIER) cc_final: 0.7466 (tp) REVERT: I 260 MET cc_start: 0.7564 (mtp) cc_final: 0.7272 (mtp) REVERT: I 267 LYS cc_start: 0.8294 (ttpp) cc_final: 0.7821 (ttpp) REVERT: I 274 LYS cc_start: 0.8572 (tptt) cc_final: 0.8251 (ttmt) REVERT: I 278 GLU cc_start: 0.7866 (mm-30) cc_final: 0.7303 (mm-30) REVERT: I 281 LYS cc_start: 0.8295 (mttt) cc_final: 0.7867 (mtpt) REVERT: I 285 LYS cc_start: 0.8283 (tttp) cc_final: 0.7921 (ttmm) REVERT: I 295 VAL cc_start: 0.8611 (t) cc_final: 0.8307 (m) REVERT: I 302 ASP cc_start: 0.7879 (t0) cc_final: 0.7509 (t0) REVERT: I 306 MET cc_start: 0.8014 (mmm) cc_final: 0.7364 (mmm) REVERT: I 310 GLU cc_start: 0.7225 (mt-10) cc_final: 0.6737 (mt-10) REVERT: I 314 TYR cc_start: 0.8413 (t80) cc_final: 0.8109 (t80) REVERT: I 323 ILE cc_start: 0.8368 (mt) cc_final: 0.8116 (pt) REVERT: I 327 VAL cc_start: 0.8250 (t) cc_final: 0.7836 (p) REVERT: I 353 ASP cc_start: 0.7540 (m-30) cc_final: 0.7233 (m-30) REVERT: I 359 MET cc_start: 0.7476 (mtm) cc_final: 0.6813 (mtm) REVERT: I 376 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.7905 (mmmm) REVERT: I 400 LYS cc_start: 0.8418 (ttmm) cc_final: 0.8198 (ttmm) REVERT: I 419 ILE cc_start: 0.8337 (mt) cc_final: 0.8021 (tt) REVERT: I 435 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7458 (mm-30) REVERT: I 436 LEU cc_start: 0.8304 (mt) cc_final: 0.7920 (mm) REVERT: J 38 GLU cc_start: 0.8028 (tp30) cc_final: 0.7759 (tp30) REVERT: J 92 GLN cc_start: 0.7605 (mm-40) cc_final: 0.7193 (mp10) REVERT: J 108 ILE cc_start: 0.8706 (pt) cc_final: 0.8466 (pt) REVERT: J 115 LYS cc_start: 0.8085 (mtmm) cc_final: 0.7825 (mtmm) REVERT: J 117 GLU cc_start: 0.7335 (tp30) cc_final: 0.7092 (tp30) REVERT: J 136 GLU cc_start: 0.7544 (mt-10) cc_final: 0.7243 (mm-30) REVERT: J 142 VAL cc_start: 0.8649 (t) cc_final: 0.8170 (m) REVERT: J 162 THR cc_start: 0.8473 (m) cc_final: 0.7816 (p) REVERT: J 178 MET cc_start: 0.7746 (tpp) cc_final: 0.7310 (tpp) REVERT: J 201 LYS cc_start: 0.8327 (tptm) cc_final: 0.7816 (tptm) REVERT: J 234 LYS cc_start: 0.8076 (mtpt) cc_final: 0.7771 (mtpt) REVERT: J 246 GLU cc_start: 0.7288 (mt-10) cc_final: 0.6924 (mt-10) REVERT: J 248 ASP cc_start: 0.7380 (m-30) cc_final: 0.7043 (m-30) REVERT: J 267 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7230 (mt-10) REVERT: J 269 LYS cc_start: 0.8182 (mmtp) cc_final: 0.7849 (mmtp) REVERT: J 279 LYS cc_start: 0.8557 (tppt) cc_final: 0.8272 (tppp) REVERT: J 282 GLU cc_start: 0.7577 (tt0) cc_final: 0.7185 (tt0) REVERT: J 285 GLU cc_start: 0.7341 (mm-30) cc_final: 0.6713 (mm-30) REVERT: J 286 GLU cc_start: 0.7380 (mt-10) cc_final: 0.6977 (mt-10) REVERT: J 288 LYS cc_start: 0.8794 (mttm) cc_final: 0.8525 (mttp) REVERT: J 299 ASP cc_start: 0.7171 (t0) cc_final: 0.6730 (t0) REVERT: J 314 ARG cc_start: 0.7569 (mmt180) cc_final: 0.6698 (mmt180) REVERT: J 319 ASP cc_start: 0.7674 (p0) cc_final: 0.7412 (p0) REVERT: J 320 MET cc_start: 0.7697 (mmt) cc_final: 0.7365 (mmm) REVERT: J 357 VAL cc_start: 0.8446 (t) cc_final: 0.8155 (m) REVERT: J 365 LYS cc_start: 0.7821 (ttpp) cc_final: 0.7489 (ttpp) REVERT: J 375 CYS cc_start: 0.7994 (m) cc_final: 0.7538 (m) REVERT: J 396 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7354 (mt-10) REVERT: J 417 LYS cc_start: 0.8251 (mmtm) cc_final: 0.7899 (mmtm) REVERT: J 422 GLN cc_start: 0.8024 (mm-40) cc_final: 0.7461 (mm-40) REVERT: J 430 TYR cc_start: 0.8284 (t80) cc_final: 0.7837 (t80) REVERT: J 437 SER cc_start: 0.8116 (t) cc_final: 0.7847 (m) REVERT: J 445 GLU cc_start: 0.7384 (tm-30) cc_final: 0.6974 (tm-30) REVERT: P 269 GLU cc_start: 0.7152 (mm-30) cc_final: 0.6867 (mm-30) REVERT: Q 17 ARG cc_start: 0.8011 (ttp-170) cc_final: 0.7296 (ttp80) REVERT: Q 20 ARG cc_start: 0.8226 (mtm-85) cc_final: 0.7662 (mtm-85) REVERT: Q 25 PHE cc_start: 0.7872 (m-80) cc_final: 0.7392 (t80) REVERT: Q 32 ARG cc_start: 0.7272 (ttp80) cc_final: 0.6940 (ttp80) REVERT: Q 35 ARG cc_start: 0.8233 (mtp180) cc_final: 0.7611 (mtp85) REVERT: Q 42 ARG cc_start: 0.7065 (mtt180) cc_final: 0.6372 (mtt180) REVERT: Q 63 LEU cc_start: 0.8523 (mt) cc_final: 0.8128 (mt) REVERT: Q 64 GLU cc_start: 0.7730 (tm-30) cc_final: 0.7074 (tm-30) REVERT: Q 81 ARG cc_start: 0.8095 (tpt170) cc_final: 0.7182 (tpt170) REVERT: R 62 MET cc_start: 0.8242 (mmm) cc_final: 0.7967 (mmm) REVERT: R 67 ASN cc_start: 0.8035 (m110) cc_final: 0.7408 (m110) REVERT: R 83 TYR cc_start: 0.6954 (m-10) cc_final: 0.6667 (m-10) REVERT: R 91 SER cc_start: 0.8958 (p) cc_final: 0.8517 (t) REVERT: R 95 GLN cc_start: 0.8467 (tt0) cc_final: 0.8192 (tt0) REVERT: R 96 THR cc_start: 0.8527 (m) cc_final: 0.7828 (p) REVERT: R 109 HIS cc_start: 0.8069 (m-70) cc_final: 0.7543 (m-70) REVERT: R 113 GLU cc_start: 0.8466 (mm-30) cc_final: 0.8170 (tp30) REVERT: R 120 LYS cc_start: 0.8674 (tttp) cc_final: 0.8222 (tttp) REVERT: S 23 LEU cc_start: 0.8480 (mt) cc_final: 0.8185 (mt) REVERT: S 63 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8443 (tt) REVERT: S 68 ASN cc_start: 0.8547 (m-40) cc_final: 0.7728 (m-40) REVERT: S 71 ARG cc_start: 0.7801 (ttm-80) cc_final: 0.7468 (ptm-80) REVERT: S 72 ASP cc_start: 0.8182 (m-30) cc_final: 0.7901 (m-30) REVERT: S 73 ASN cc_start: 0.8162 (m-40) cc_final: 0.7831 (t0) REVERT: S 77 ARG cc_start: 0.7562 (mtm-85) cc_final: 0.7269 (mtm180) REVERT: S 82 HIS cc_start: 0.8095 (m170) cc_final: 0.7457 (m90) REVERT: S 84 GLN cc_start: 0.8523 (tp40) cc_final: 0.8203 (tp-100) REVERT: S 94 ASN cc_start: 0.8775 (t0) cc_final: 0.8074 (t0) REVERT: T 40 TYR cc_start: 0.8153 (m-80) cc_final: 0.7781 (m-80) REVERT: T 85 LYS cc_start: 0.8825 (mttm) cc_final: 0.8601 (mttm) REVERT: T 101 LEU cc_start: 0.8356 (mm) cc_final: 0.8110 (mm) REVERT: T 113 GLU cc_start: 0.8001 (mm-30) cc_final: 0.7501 (mm-30) REVERT: T 120 LYS cc_start: 0.8471 (tttp) cc_final: 0.8115 (mtpp) REVERT: U 90 MET cc_start: 0.8074 (mmm) cc_final: 0.7775 (mmm) REVERT: U 99 TYR cc_start: 0.8495 (t80) cc_final: 0.7692 (t80) REVERT: U 121 PRO cc_start: 0.9003 (Cg_exo) cc_final: 0.7931 (Cg_endo) REVERT: U 122 LYS cc_start: 0.9021 (ptpt) cc_final: 0.8520 (ptpt) REVERT: U 125 GLN cc_start: 0.8566 (mt0) cc_final: 0.7995 (mp10) REVERT: U 128 ARG cc_start: 0.8444 (mtm180) cc_final: 0.8237 (mtp85) REVERT: V 31 LYS cc_start: 0.8873 (tttt) cc_final: 0.8575 (tttm) REVERT: V 36 ARG cc_start: 0.8334 (mtp85) cc_final: 0.8066 (mpp80) REVERT: V 37 LEU cc_start: 0.8707 (mt) cc_final: 0.8327 (mm) REVERT: V 67 ARG cc_start: 0.8324 (ttm-80) cc_final: 0.7729 (ttp-110) REVERT: V 73 THR cc_start: 0.8826 (m) cc_final: 0.8555 (p) REVERT: W 49 ARG cc_start: 0.8163 (ttp80) cc_final: 0.7741 (ttp-170) REVERT: W 53 ARG cc_start: 0.7850 (ttp-110) cc_final: 0.7465 (ttp-110) REVERT: W 54 TYR cc_start: 0.7953 (m-80) cc_final: 0.7618 (m-80) REVERT: W 55 GLN cc_start: 0.8614 (mt0) cc_final: 0.8327 (tt0) REVERT: W 65 LEU cc_start: 0.8264 (tp) cc_final: 0.7972 (tp) REVERT: W 78 PHE cc_start: 0.8387 (m-80) cc_final: 0.7300 (m-10) REVERT: W 85 GLN cc_start: 0.7519 (mt0) cc_final: 0.7153 (mt0) REVERT: W 90 MET cc_start: 0.7959 (mmm) cc_final: 0.7418 (mmm) REVERT: W 93 GLN cc_start: 0.8286 (tt0) cc_final: 0.7392 (tt0) REVERT: W 97 GLU cc_start: 0.7847 (mt-10) cc_final: 0.7521 (mt-10) REVERT: W 120 MET cc_start: 0.7464 (mtt) cc_final: 0.7207 (mmm) REVERT: W 122 LYS cc_start: 0.8768 (ptpt) cc_final: 0.8335 (mtmm) REVERT: W 124 ILE cc_start: 0.8831 (mt) cc_final: 0.8545 (tp) REVERT: W 128 ARG cc_start: 0.8216 (mtp180) cc_final: 0.7793 (mtp85) REVERT: W 131 ARG cc_start: 0.8631 (mtt180) cc_final: 0.8212 (ttm-80) REVERT: X 25 ASN cc_start: 0.8884 (m110) cc_final: 0.8321 (m-40) REVERT: X 30 THR cc_start: 0.8016 (OUTLIER) cc_final: 0.7662 (t) REVERT: X 31 LYS cc_start: 0.8424 (ttpt) cc_final: 0.7985 (ttpt) REVERT: X 40 ARG cc_start: 0.8352 (tpp80) cc_final: 0.7930 (ttm-80) REVERT: X 55 ARG cc_start: 0.8566 (mtt90) cc_final: 0.8237 (mtt90) REVERT: X 58 LEU cc_start: 0.8771 (tp) cc_final: 0.8316 (tp) REVERT: X 62 LEU cc_start: 0.8831 (mt) cc_final: 0.8496 (mt) REVERT: X 67 ARG cc_start: 0.8112 (ttm110) cc_final: 0.7470 (ttm110) REVERT: X 75 HIS cc_start: 0.8160 (t70) cc_final: 0.7728 (t70) REVERT: X 92 ARG cc_start: 0.8062 (ttp80) cc_final: 0.7484 (ttp80) REVERT: X 98 TYR cc_start: 0.8330 (m-10) cc_final: 0.8035 (m-10) outliers start: 111 outliers final: 94 residues processed: 1712 average time/residue: 0.2422 time to fit residues: 648.9121 Evaluate side-chains 1757 residues out of total 4129 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 1652 time to evaluate : 1.133 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 674 VAL Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 795 HIS Chi-restraints excluded: chain A residue 823 GLU Chi-restraints excluded: chain A residue 837 LEU Chi-restraints excluded: chain A residue 868 LEU Chi-restraints excluded: chain A residue 873 MET Chi-restraints excluded: chain A residue 964 LEU Chi-restraints excluded: chain A residue 2064 ILE Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain B residue 181 GLU Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 17 TYR Chi-restraints excluded: chain C residue 19 HIS Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 196 MET Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 265 GLU Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 339 CYS Chi-restraints excluded: chain E residue 15 ILE Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 127 THR Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 294 LEU Chi-restraints excluded: chain E residue 346 SER Chi-restraints excluded: chain E residue 377 ILE Chi-restraints excluded: chain E residue 400 LYS Chi-restraints excluded: chain E residue 402 THR Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 435 GLU Chi-restraints excluded: chain E residue 441 LYS Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 237 GLU Chi-restraints excluded: chain F residue 290 GLU Chi-restraints excluded: chain F residue 360 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 383 SER Chi-restraints excluded: chain F residue 443 MET Chi-restraints excluded: chain F residue 447 GLN Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 270 GLU Chi-restraints excluded: chain G residue 372 LYS Chi-restraints excluded: chain G residue 385 ASN Chi-restraints excluded: chain G residue 394 LEU Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain H residue 97 ASP Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 237 GLU Chi-restraints excluded: chain H residue 334 ARG Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 373 ILE Chi-restraints excluded: chain H residue 426 ILE Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 129 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 214 ASP Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 263 LEU Chi-restraints excluded: chain I residue 265 LYS Chi-restraints excluded: chain I residue 354 LEU Chi-restraints excluded: chain I residue 376 LYS Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain I residue 430 VAL Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 62 MET Chi-restraints excluded: chain J residue 238 VAL Chi-restraints excluded: chain J residue 351 LEU Chi-restraints excluded: chain J residue 385 ASP Chi-restraints excluded: chain J residue 424 ASP Chi-restraints excluded: chain P residue 297 MET Chi-restraints excluded: chain Q residue 30 VAL Chi-restraints excluded: chain Q residue 77 ARG Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain R residue 82 HIS Chi-restraints excluded: chain S residue 51 LEU Chi-restraints excluded: chain S residue 63 LEU Chi-restraints excluded: chain T residue 36 SER Chi-restraints excluded: chain T residue 54 ILE Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain T residue 82 HIS Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 108 LYS Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain U residue 109 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 76 GLN Chi-restraints excluded: chain X residue 23 ARG Chi-restraints excluded: chain X residue 30 THR Chi-restraints excluded: chain X residue 74 GLU Chi-restraints excluded: chain X residue 90 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 162 optimal weight: 2.9990 chunk 454 optimal weight: 0.9990 chunk 275 optimal weight: 0.8980 chunk 450 optimal weight: 0.9980 chunk 286 optimal weight: 2.9990 chunk 239 optimal weight: 3.9990 chunk 79 optimal weight: 4.9990 chunk 401 optimal weight: 8.9990 chunk 193 optimal weight: 7.9990 chunk 413 optimal weight: 4.9990 chunk 151 optimal weight: 6.9990 overall best weight: 1.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 779 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 790 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2007 GLN ** C 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 348 HIS ** G 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 289 GLN G 373 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 251 ASN ** I 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 408 GLN J 44 GLN J 233 GLN Q 31 HIS ** Q 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 63 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.116357 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3164 r_free = 0.3164 target = 0.094795 restraints weight = 81860.339| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3215 r_free = 0.3215 target = 0.097959 restraints weight = 36774.938| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3247 r_free = 0.3247 target = 0.100019 restraints weight = 20700.525| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3268 r_free = 0.3268 target = 0.101349 restraints weight = 13697.470| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3282 r_free = 0.3282 target = 0.102213 restraints weight = 10300.138| |-----------------------------------------------------------------------------| r_work (final): 0.3276 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7506 moved from start: 0.3696 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 44653 Z= 0.253 Angle : 0.681 16.962 61368 Z= 0.358 Chirality : 0.047 0.332 6975 Planarity : 0.005 0.074 6958 Dihedral : 21.197 175.714 8137 Min Nonbonded Distance : 1.819 Molprobity Statistics. All-atom Clashscore : 10.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 2.69 % Allowed : 21.89 % Favored : 75.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.21 (0.12), residues: 4739 helix: 1.69 (0.11), residues: 2378 sheet: -0.05 (0.19), residues: 707 loop : -0.01 (0.15), residues: 1654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG I 64 TYR 0.042 0.002 TYR H 430 PHE 0.051 0.002 PHE C 79 TRP 0.069 0.002 TRP C 360 HIS 0.010 0.001 HIS I 229 Details of bonding type rmsd/Z covalent geometry : bond 0.00496 / 0.25 (44645) covalent geometry : angle 0.68027 / 0.36 (61359) hydrogen bonds : bond 0.04600 / 3.02 ( 2173) hydrogen bonds : angle 4.02068 / 2.93 ( 5985) metal coordination : bond 0.02188 / 0.98 ( 8) metal coordination : angle 2.76321 / 1.40 ( 9) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12142.79 seconds wall clock time: 207 minutes 47.48 seconds (12467.48 seconds total)