Starting phenix.real_space_refine on Tue Sep 15 20:13:55 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9nfv_49374/09_2026/9nfv_49374.cif Found real_map, /net/cci-nas-00/data/ceres_data/9nfv_49374/09_2026/9nfv_49374.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/9nfv_49374/09_2026/9nfv_49374.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9nfv_49374/09_2026/9nfv_49374.map" model { file = "/net/cci-nas-00/data/ceres_data/9nfv_49374/09_2026/9nfv_49374.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9nfv_49374/09_2026/9nfv_49374.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 270 5.49 5 Mg 5 5.21 5 S 178 5.16 5 C 26389 2.51 5 N 7706 2.21 5 O 8683 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.04s 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: 43233 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: 740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 740 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 2, 'TRANS': 87} Chain: "V" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "W" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 795 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "X" Number of atoms: 646 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 646 Classifications: {'peptide': 81} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 79} Chain: "Y" Number of atoms: 2569 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 2569 Classifications: {'DNA': 126} Link IDs: {'rna3p': 125} Chain: "Z" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 2597 Classifications: {'DNA': 126} Link IDs: {'rna3p': 125} 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 74.157 116.093 63.813 1.00122.91 S ATOM 11040 SG CYS D 131 70.754 117.557 62.989 1.00118.90 S ATOM 11180 SG CYS D 149 74.033 119.538 62.078 1.00135.09 S ATOM 10943 SG CYS D 117 71.532 108.484 55.928 1.00115.67 S ATOM 10961 SG CYS D 120 71.777 106.194 52.905 1.00118.61 S ATOM 11078 SG CYS D 136 74.008 105.587 55.820 1.00114.90 S ATOM 11109 SG CYS D 140 74.579 108.694 53.708 1.00125.25 S Time building chain proxies: 9.46, per 1000 atoms: 0.22 Number of scatterers: 43233 At special positions: 0 Unit cell: (166.05, 185.525, 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 270 15.00 Mg 5 11.99 O 8683 8.00 N 7706 7.00 C 26389 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: 3.96 Conformation dependent library (CDL) restraints added in 1.5 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 136 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 140 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 117 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 120 " Number of angles added : 9 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8938 Finding SS restraints... Secondary structure from input PDB file: 208 helices and 43 sheets defined 53.2% alpha, 10.6% beta 126 base pairs and 221 stacking pairs defined. Time for finding SS restraints: 5.35 Creating SS restraints... Processing helix chain 'A' and resid 223 through 252 removed outlier: 3.955A pdb=" N LYS A 227 " --> pdb=" O GLU A 223 " (cutoff:3.500A) Processing helix chain 'A' and resid 619 through 635 Processing helix chain 'A' and resid 648 through 663 Processing helix chain 'A' and resid 675 through 690 removed outlier: 4.485A pdb=" N LEU A 680 " --> pdb=" O THR A 676 " (cutoff:3.500A) removed outlier: 4.637A 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: 3.500A pdb=" N PHE A 735 " --> pdb=" O ASP A 731 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG A 737 " --> pdb=" O GLN A 733 " (cutoff:3.500A) removed outlier: 4.061A 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 763 Processing helix chain 'A' and resid 781 through 793 removed outlier: 3.862A pdb=" N LEU A 785 " --> pdb=" O SER A 781 " (cutoff:3.500A) Processing helix chain 'A' and resid 799 through 807 removed outlier: 3.533A pdb=" N PHE A 803 " --> pdb=" O SER A 799 " (cutoff:3.500A) Processing helix chain 'A' and resid 807 through 816 Processing helix chain 'A' and resid 822 through 834 Processing helix chain 'A' and resid 841 through 846 Processing helix chain 'A' and resid 862 through 876 Processing helix chain 'A' and resid 889 through 903 Processing helix chain 'A' and resid 904 through 907 Processing helix chain 'A' and resid 928 through 932 Processing helix chain 'A' and resid 936 through 940 Processing helix chain 'A' and resid 942 through 947 removed outlier: 3.857A pdb=" N ARG A 945 " --> pdb=" O ASP A 942 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 952 removed outlier: 3.556A pdb=" N GLU A 952 " --> pdb=" O ILE A 949 " (cutoff:3.500A) Processing helix chain 'A' and resid 956 through 962 Processing helix chain 'A' and resid 962 through 968 removed outlier: 3.946A pdb=" N ARG A 966 " --> pdb=" O THR A 962 " (cutoff:3.500A) Processing helix chain 'A' and resid 970 through 980 Processing helix chain 'A' and resid 1886 through 1911 Processing helix chain 'A' and resid 1919 through 1927 Processing helix chain 'A' and resid 1945 through 1950 Processing helix chain 'A' and resid 1952 through 1958 Processing helix chain 'A' and resid 1961 through 1969 Processing helix chain 'A' and resid 1969 through 1977 Processing helix chain 'A' and resid 1998 through 2015 Processing helix chain 'A' and resid 2016 through 2020 removed outlier: 3.565A pdb=" N ARG A2019 " --> pdb=" O PRO A2016 " (cutoff:3.500A) Proline residue: A2020 - end of helix No H-bonds generated for 'chain 'A' and resid 2016 through 2020' Processing helix chain 'A' and resid 2021 through 2030 Processing helix chain 'A' and resid 2035 through 2041 removed outlier: 4.269A pdb=" N GLN A2039 " --> pdb=" O LEU A2035 " (cutoff:3.500A) Processing helix chain 'A' and resid 2042 through 2059 Processing helix chain 'A' and resid 2068 through 2083 Processing helix chain 'A' and resid 2094 through 2108 removed outlier: 3.982A pdb=" N GLN A2099 " --> pdb=" O VAL A2095 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA A2100 " --> pdb=" O GLU A2096 " (cutoff:3.500A) Processing helix chain 'A' and resid 2141 through 2154 removed outlier: 3.705A pdb=" N ASP A2145 " --> pdb=" O ASN A2141 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N CYS A2152 " --> pdb=" O ALA A2148 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2191 removed outlier: 3.780A pdb=" N ASN A2175 " --> pdb=" O THR A2171 " (cutoff:3.500A) Processing helix chain 'A' and resid 2197 through 2203 removed outlier: 3.893A pdb=" N PHE A2201 " --> pdb=" O THR A2197 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 202 removed outlier: 3.655A pdb=" N GLU B 181 " --> pdb=" O LYS B 177 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU B 182 " --> pdb=" O ILE B 178 " (cutoff:3.500A) Processing helix chain 'B' and resid 270 through 278 removed outlier: 3.543A pdb=" N PHE B 274 " --> pdb=" O ASP B 270 " (cutoff:3.500A) Processing helix chain 'B' and resid 312 through 331 Processing helix chain 'C' and resid 43 through 47 Processing helix chain 'C' and resid 67 through 80 removed outlier: 3.737A pdb=" N GLN C 71 " --> pdb=" O ASN C 67 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 89 No H-bonds generated for 'chain 'C' and resid 87 through 89' Processing helix chain 'C' and resid 102 through 116 Processing helix chain 'C' and resid 127 through 139 Processing helix chain 'C' and resid 176 through 192 Processing helix chain 'C' and resid 198 through 210 Processing helix chain 'C' and resid 215 through 225 Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 272 through 283 removed outlier: 3.594A pdb=" N VAL C 277 " --> pdb=" O GLU C 273 " (cutoff:3.500A) Proline residue: C 278 - end of helix removed outlier: 4.595A pdb=" N LEU C 281 " --> pdb=" O VAL C 277 " (cutoff:3.500A) removed outlier: 4.153A 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: 3.767A 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: 3.567A pdb=" N MET C 375 " --> pdb=" O ASP C 371 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 394 removed outlier: 4.183A pdb=" N GLU C 384 " --> pdb=" O GLU C 380 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N HIS C 387 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N SER C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLU C 391 " --> pdb=" O HIS C 387 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 35 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: 3.719A 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: 3.722A pdb=" N TYR E 102 " --> pdb=" O SER E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 119 removed outlier: 3.557A 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: 3.557A 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: 3.807A 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: 3.556A pdb=" N LYS E 400 " --> pdb=" O GLU E 396 " (cutoff:3.500A) Processing helix chain 'E' and resid 402 through 409 Processing helix chain 'E' and resid 409 through 420 Processing helix chain 'E' and resid 426 through 437 Processing helix chain 'E' and resid 439 through 450 Processing helix chain 'F' and resid 49 through 66 Processing helix chain 'F' and resid 82 through 95 Processing helix chain 'F' and resid 106 through 109 Processing helix chain 'F' and resid 114 through 125 Processing helix chain 'F' and resid 175 through 186 Processing helix chain 'F' and resid 244 through 253 removed outlier: 4.103A pdb=" N ARG F 253 " --> pdb=" O VAL F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 255 through 263 removed outlier: 3.508A pdb=" N ALA F 259 " --> pdb=" O GLN F 255 " (cutoff:3.500A) removed outlier: 4.316A 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: 3.673A 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: 3.866A 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: 3.695A 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: 4.158A 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: 3.654A pdb=" N HIS G 316 " --> pdb=" O PHE G 312 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N ARG G 317 " --> pdb=" O THR G 313 " (cutoff:3.500A) Processing helix chain 'G' and resid 351 through 356 Processing helix chain 'G' and resid 367 through 382 Processing helix chain 'G' and resid 387 through 400 Processing helix chain 'G' and resid 402 through 409 removed outlier: 3.578A 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: 3.915A pdb=" N ASP H 214 " --> pdb=" O ARG H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 244 through 253 removed outlier: 4.267A pdb=" N ARG H 253 " --> pdb=" O VAL H 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 257 No H-bonds generated for 'chain 'H' and resid 255 through 257' Processing helix chain 'H' and resid 258 through 263 Processing helix chain 'H' and resid 269 through 286 Processing helix chain 'H' and resid 301 through 304 Processing helix chain 'H' and resid 305 through 316 removed outlier: 3.760A 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: 3.773A 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: 3.819A 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: 3.975A 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: 3.879A pdb=" N LEU I 263 " --> pdb=" O MET I 259 " (cutoff:3.500A) removed outlier: 3.587A 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: 3.578A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) removed outlier: 3.755A 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 400 Processing helix chain 'I' and resid 402 through 409 removed outlier: 3.547A pdb=" N SER I 406 " --> pdb=" O THR I 402 " (cutoff:3.500A) 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: 3.560A 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: 3.692A 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: 4.076A pdb=" N THR J 407 " --> pdb=" O ILE J 403 " (cutoff:3.500A) removed outlier: 3.569A 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 266 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: 4.299A 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 46 through 57 Processing helix chain 'U' and resid 63 through 79 removed outlier: 4.031A pdb=" N ASP U 77 " --> pdb=" O GLU U 73 " (cutoff:3.500A) removed outlier: 4.254A 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: 3.511A pdb=" N ILE U 124 " --> pdb=" O MET U 120 " (cutoff:3.500A) Processing helix chain 'V' and resid 24 through 29 removed outlier: 3.927A 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: 3.695A 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: 4.074A pdb=" N ASP W 77 " --> pdb=" O GLU W 73 " (cutoff:3.500A) removed outlier: 4.140A 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: 3.829A 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: 3.600A 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: 6.381A pdb=" N LEU A 696 " --> pdb=" O ILE A 722 " (cutoff:3.500A) removed outlier: 8.512A pdb=" N SER A 724 " --> pdb=" O LEU A 696 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N LEU A 671 " --> pdb=" O ILE A 744 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARG A 741 " --> pdb=" O ARG A 769 " (cutoff:3.500A) removed outlier: 7.586A pdb=" N LEU A 771 " --> pdb=" O ARG A 741 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N LEU A 743 " --> pdb=" O LEU A 771 " (cutoff:3.500A) removed outlier: 7.317A pdb=" N LEU A 773 " --> pdb=" O LEU A 743 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N LEU A 745 " --> pdb=" O LEU A 773 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLY A 639 " --> pdb=" O ARG A 770 " (cutoff:3.500A) removed outlier: 4.151A 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: 6.389A pdb=" N VAL A2133 " --> pdb=" O TYR A2164 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N LEU A2166 " --> pdb=" O VAL A2133 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N PHE A2135 " --> pdb=" O LEU A2166 " (cutoff:3.500A) removed outlier: 8.643A pdb=" N SER A2168 " --> pdb=" O PHE A2135 " (cutoff:3.500A) removed outlier: 6.137A pdb=" N LEU A2063 " --> pdb=" O VAL A2134 " (cutoff:3.500A) removed outlier: 7.551A pdb=" N VAL A2062 " --> pdb=" O PHE A2114 " (cutoff:3.500A) removed outlier: 7.858A pdb=" N LEU A2116 " --> pdb=" O VAL A2062 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N ILE A2064 " --> pdb=" O LEU A2116 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N LEU A2087 " --> pdb=" O ILE A2115 " (cutoff:3.500A) removed outlier: 8.430A pdb=" N SER A2117 " --> pdb=" O LEU A2087 " (cutoff:3.500A) removed outlier: 8.071A 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: 6.091A pdb=" N PHE A 916 " --> pdb=" O GLU A1984 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 922 through 924 removed outlier: 6.229A pdb=" N PHE A 923 " --> pdb=" O HIS A1991 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'B' and resid 211 through 219 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 261 through 268 current: chain 'F' and resid 158 through 164 removed outlier: 4.352A pdb=" N GLY F 159 " --> pdb=" O LEU F 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 169 through 174 current: chain 'F' and resid 202 through 207 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 202 through 207 current: chain 'G' and resid 152 through 163 removed outlier: 3.795A 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: 5.338A pdb=" N VAL G 221 " --> pdb=" O GLN G 203 " (cutoff:3.500A) removed outlier: 5.898A 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: 4.457A pdb=" N ASN C 8 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N THR C 91 " --> pdb=" O ALA C 121 " (cutoff:3.500A) removed outlier: 8.488A pdb=" N LEU C 123 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE C 93 " --> pdb=" O LEU C 123 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N VAL C 125 " --> pdb=" O ILE C 93 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N ILE C 95 " --> pdb=" O VAL C 125 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 40 through 41 Processing sheet with id=AA9, first strand: chain 'C' and resid 60 through 61 Processing sheet with id=AB1, first strand: chain 'C' and resid 171 through 173 removed outlier: 6.504A pdb=" N ILE C 146 " --> pdb=" O VAL C 318 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N THR C 320 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N VAL C 148 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ILE C 317 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 248 through 249 removed outlier: 3.537A pdb=" N PHE C 248 " --> pdb=" O VAL C 237 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 126 through 127 Processing sheet with id=AB4, first strand: chain 'E' and resid 93 through 96 removed outlier: 6.615A pdb=" N LEU E 299 " --> pdb=" O ILE E 328 " (cutoff:3.500A) removed outlier: 8.200A pdb=" N ALA E 330 " --> pdb=" O LEU E 299 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N VAL E 301 " --> pdb=" O ALA E 330 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N VAL E 66 " --> pdb=" O PHE E 329 " (cutoff:3.500A) removed outlier: 7.836A pdb=" N SER E 331 " --> pdb=" O VAL E 66 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU E 68 " --> pdb=" O SER E 331 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N ALA E 65 " --> pdb=" O MET E 359 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N ILE E 361 " --> pdb=" O ALA E 65 " (cutoff:3.500A) removed outlier: 6.260A 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: 6.194A pdb=" N GLY E 160 " --> pdb=" O THR E 136 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LEU E 138 " --> pdb=" O ILE E 158 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ILE E 158 " --> pdb=" O LEU E 138 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N HIS E 156 " --> pdb=" O PRO E 140 " (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: 5.571A pdb=" N VAL E 221 " --> pdb=" O GLN E 203 " (cutoff:3.500A) removed outlier: 5.861A 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: 6.475A pdb=" N THR F 101 " --> pdb=" O PHE F 297 " (cutoff:3.500A) removed outlier: 7.316A pdb=" N ASP F 299 " --> pdb=" O THR F 101 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N ILE F 103 " --> pdb=" O ASP F 299 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N LEU F 296 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 7.947A pdb=" N ALA F 327 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N ILE F 298 " --> pdb=" O ALA F 327 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLY F 77 " --> pdb=" O THR F 328 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ALA F 72 " --> pdb=" O LEU F 355 " (cutoff:3.500A) removed outlier: 8.050A pdb=" N VAL F 357 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N LEU F 74 " --> pdb=" O VAL F 357 " (cutoff:3.500A) removed outlier: 7.423A pdb=" N THR F 359 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 7.156A 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: 6.385A pdb=" N CYS G 94 " --> pdb=" O PHE G 300 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N ASP G 302 " --> pdb=" O CYS G 94 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N MET G 96 " --> pdb=" O ASP G 302 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA G 330 " --> pdb=" O VAL G 301 " (cutoff:3.500A) removed outlier: 6.439A 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: 6.385A pdb=" N LEU G 68 " --> pdb=" O SER G 331 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N ALA G 65 " --> pdb=" O MET G 359 " (cutoff:3.500A) removed outlier: 8.017A pdb=" N ILE G 361 " --> pdb=" O ALA G 65 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N LEU G 67 " --> pdb=" O ILE G 361 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 336 through 337 Processing sheet with id=AC4, first strand: chain 'H' and resid 42 through 43 Processing sheet with id=AC5, first strand: chain 'H' and resid 100 through 104 removed outlier: 6.369A 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: 6.877A pdb=" N ILE H 103 " --> pdb=" O ASP H 299 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY H 77 " --> pdb=" O THR H 328 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N ALA H 72 " --> pdb=" O LEU H 355 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N VAL H 357 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N LEU H 74 " --> pdb=" O VAL H 357 " (cutoff:3.500A) removed outlier: 7.418A pdb=" N THR H 359 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 7.045A 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: 6.724A pdb=" N THR H 162 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE H 145 " --> pdb=" O LYS H 160 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N LYS H 160 " --> pdb=" O ILE H 145 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N ILE H 147 " --> pdb=" O VAL H 158 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N VAL H 158 " --> pdb=" O ILE H 147 " (cutoff:3.500A) removed outlier: 3.909A 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: 6.367A pdb=" N VAL I 66 " --> pdb=" O PHE I 329 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N SER I 331 " --> pdb=" O VAL I 66 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU I 68 " --> pdb=" O SER I 331 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N ALA I 65 " --> pdb=" O MET I 359 " (cutoff:3.500A) removed outlier: 7.946A pdb=" N ILE I 361 " --> pdb=" O ALA I 65 " (cutoff:3.500A) removed outlier: 6.260A 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: 6.083A pdb=" N GLY I 160 " --> pdb=" O THR I 136 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LEU I 138 " --> pdb=" O ILE I 158 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N ILE I 158 " --> pdb=" O LEU I 138 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N HIS I 156 " --> pdb=" O PRO I 140 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 166 through 172 current: chain 'I' and resid 200 through 206 removed outlier: 5.336A pdb=" N VAL I 221 " --> pdb=" O GLN I 203 " (cutoff:3.500A) removed outlier: 5.818A 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: 6.380A pdb=" N THR J 101 " --> pdb=" O PHE J 297 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N ASP J 299 " --> pdb=" O THR J 101 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N ILE J 103 " --> pdb=" O ASP J 299 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N LEU J 296 " --> pdb=" O ILE J 325 " (cutoff:3.500A) removed outlier: 8.077A pdb=" N ALA J 327 " --> pdb=" O LEU J 296 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N ILE J 298 " --> pdb=" O ALA J 327 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N ALA J 72 " --> pdb=" O LEU J 355 " (cutoff:3.500A) removed outlier: 8.183A pdb=" N VAL J 357 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N LEU J 74 " --> pdb=" O VAL J 357 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N THR J 359 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N ALA J 76 " --> pdb=" O THR J 359 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 127 through 148 removed outlier: 6.659A pdb=" N THR J 162 " --> pdb=" O VAL J 143 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ILE J 145 " --> pdb=" O LYS J 160 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N LYS J 160 " --> pdb=" O ILE J 145 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N ILE J 147 " --> pdb=" O VAL J 158 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N VAL J 158 " --> pdb=" O ILE J 147 " (cutoff:3.500A) removed outlier: 4.389A 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: 7.087A 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: 6.872A 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: 7.330A 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: 6.888A 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: 7.104A 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: 6.883A 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 1840 hydrogen bonds defined for protein. 5322 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 327 hydrogen bonds 654 hydrogen bond angles 0 basepair planarities 126 basepair parallelities 221 stacking parallelities Total time for adding SS restraints: 12.97 Time building geometry restraints manager: 5.11 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 11894 1.33 - 1.45: 7959 1.45 - 1.57: 23788 1.57 - 1.69: 530 1.69 - 1.81: 295 Bond restraints: 44466 Sorted by residual: bond pdb=" C3' DC Y 22 " pdb=" C2' DC Y 22 " ideal model delta sigma weight residual 1.516 1.554 -0.038 8.00e-03 1.56e+04 2.28e+01 bond pdb=" C3' DT Y -72 " pdb=" C2' DT Y -72 " ideal model delta sigma weight residual 1.516 1.553 -0.037 8.00e-03 1.56e+04 2.16e+01 bond pdb=" C3' DT Z 69 " pdb=" C2' DT Z 69 " ideal model delta sigma weight residual 1.516 1.551 -0.035 8.00e-03 1.56e+04 1.91e+01 bond pdb=" C3' DT Y -59 " pdb=" O3' DT Y -59 " ideal model delta sigma weight residual 1.435 1.386 0.049 1.30e-02 5.92e+03 1.42e+01 bond pdb=" C3' DC Z 61 " pdb=" C2' DC Z 61 " ideal model delta sigma weight residual 1.516 1.546 -0.030 8.00e-03 1.56e+04 1.42e+01 ... (remaining 44461 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.12: 59958 2.12 - 4.23: 1035 4.23 - 6.35: 96 6.35 - 8.46: 11 8.46 - 10.58: 12 Bond angle restraints: 61112 Sorted by residual: angle pdb=" O4' DC Z 70 " pdb=" C1' DC Z 70 " pdb=" N1 DC Z 70 " ideal model delta sigma weight residual 108.00 112.70 -4.70 7.00e-01 2.04e+00 4.51e+01 angle pdb=" O5' DG Y 27 " pdb=" C5' DG Y 27 " pdb=" C4' DG Y 27 " ideal model delta sigma weight residual 109.40 114.46 -5.06 8.00e-01 1.56e+00 4.00e+01 angle pdb=" O5' DG Z -18 " pdb=" C5' DG Z -18 " pdb=" C4' DG Z -18 " ideal model delta sigma weight residual 109.40 114.27 -4.87 8.00e-01 1.56e+00 3.70e+01 angle pdb=" O5' DG Z -22 " pdb=" C5' DG Z -22 " pdb=" C4' DG Z -22 " ideal model delta sigma weight residual 109.40 113.90 -4.50 8.00e-01 1.56e+00 3.16e+01 angle pdb=" O5' DA Y -69 " pdb=" C5' DA Y -69 " pdb=" C4' DA Y -69 " ideal model delta sigma weight residual 109.40 113.86 -4.46 8.00e-01 1.56e+00 3.11e+01 ... (remaining 61107 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.93: 25003 34.93 - 69.87: 1478 69.87 - 104.80: 68 104.80 - 139.74: 3 139.74 - 174.67: 6 Dihedral angle restraints: 26558 sinusoidal: 12724 harmonic: 13834 Sorted by residual: dihedral pdb=" O1B ADP J 501 " pdb=" O3A ADP J 501 " pdb=" PB ADP J 501 " pdb=" PA ADP J 501 " ideal model delta sinusoidal sigma weight residual -60.00 100.22 -160.22 1 2.00e+01 2.50e-03 4.66e+01 dihedral pdb=" C5' ADP E 501 " pdb=" O5' ADP E 501 " pdb=" PA ADP E 501 " pdb=" O2A ADP E 501 " ideal model delta sinusoidal sigma weight residual 300.00 157.77 142.24 1 2.00e+01 2.50e-03 4.30e+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 300.00 168.22 131.78 1 2.00e+01 2.50e-03 4.00e+01 ... (remaining 26555 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.081: 6327 0.081 - 0.162: 592 0.162 - 0.244: 25 0.244 - 0.325: 3 0.325 - 0.406: 6 Chirality restraints: 6953 Sorted by residual: chirality pdb=" P DC Z 70 " pdb=" OP1 DC Z 70 " pdb=" OP2 DC Z 70 " pdb=" O5' DC Z 70 " both_signs ideal model delta sigma weight residual True 2.34 -2.74 -0.41 2.00e-01 2.50e+01 4.12e+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 4.07e+00 chirality pdb=" P DC Z -40 " pdb=" OP1 DC Z -40 " pdb=" OP2 DC Z -40 " pdb=" O5' DC Z -40 " both_signs ideal model delta sigma weight residual True 2.34 -2.73 -0.39 2.00e-01 2.50e+01 3.86e+00 ... (remaining 6950 not shown) Planarity restraints: 6933 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DC Z 61 " 0.053 2.00e-02 2.50e+03 3.79e-02 3.24e+01 pdb=" N1 DC Z 61 " -0.093 2.00e-02 2.50e+03 pdb=" C2 DC Z 61 " 0.034 2.00e-02 2.50e+03 pdb=" O2 DC Z 61 " -0.015 2.00e-02 2.50e+03 pdb=" N3 DC Z 61 " 0.000 2.00e-02 2.50e+03 pdb=" C4 DC Z 61 " 0.007 2.00e-02 2.50e+03 pdb=" N4 DC Z 61 " 0.005 2.00e-02 2.50e+03 pdb=" C5 DC Z 61 " 0.008 2.00e-02 2.50e+03 pdb=" C6 DC Z 61 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 712 " -0.031 2.00e-02 2.50e+03 2.90e-02 2.11e+01 pdb=" CG TRP A 712 " 0.077 2.00e-02 2.50e+03 pdb=" CD1 TRP A 712 " -0.037 2.00e-02 2.50e+03 pdb=" CD2 TRP A 712 " -0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP A 712 " 0.006 2.00e-02 2.50e+03 pdb=" CE2 TRP A 712 " -0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A 712 " -0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 712 " -0.006 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 712 " -0.007 2.00e-02 2.50e+03 pdb=" CH2 TRP A 712 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DC Y 21 " -0.035 2.00e-02 2.50e+03 2.87e-02 1.85e+01 pdb=" N1 DC Y 21 " 0.072 2.00e-02 2.50e+03 pdb=" C2 DC Y 21 " -0.029 2.00e-02 2.50e+03 pdb=" O2 DC Y 21 " 0.009 2.00e-02 2.50e+03 pdb=" N3 DC Y 21 " 0.002 2.00e-02 2.50e+03 pdb=" C4 DC Y 21 " -0.005 2.00e-02 2.50e+03 pdb=" N4 DC Y 21 " -0.002 2.00e-02 2.50e+03 pdb=" C5 DC Y 21 " -0.006 2.00e-02 2.50e+03 pdb=" C6 DC Y 21 " -0.006 2.00e-02 2.50e+03 ... (remaining 6930 not shown) Histogram of nonbonded interaction distances: 1.88 - 2.48: 104 2.48 - 3.09: 29419 3.09 - 3.69: 67668 3.69 - 4.30: 102510 4.30 - 4.90: 163229 Nonbonded interactions: 362930 Sorted by model distance: nonbonded pdb=" O1B ATP A3301 " pdb="MG MG A3302 " model vdw 1.881 2.170 nonbonded pdb=" O1B ATP C 401 " pdb="MG MG C 402 " model vdw 1.904 2.170 nonbonded pdb=" O1B ADP J 501 " pdb="MG MG J 502 " model vdw 1.993 2.170 nonbonded pdb=" O2B ADP H 501 " pdb="MG MG H 502 " model vdw 2.082 2.170 nonbonded pdb=" O2B ADP F 501 " pdb="MG MG F 502 " model vdw 2.144 2.170 ... (remaining 362925 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' selection = (chain 'W' and resid 45 through 134) } 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: 0.010 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.700 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: 0.030 Extract box with map and model: 0.790 Check model and map are aligned: 0.140 Set scattering table: 0.100 Process input model: 52.080 Find NCS groups from input model: 0.940 Set up NCS constraints: 0.150 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 59.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7422 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 0.049 44474 Z= 0.307 Angle : 0.639 10.579 61121 Z= 0.445 Chirality : 0.047 0.406 6953 Planarity : 0.007 0.113 6933 Dihedral : 18.721 174.672 17620 Min Nonbonded Distance : 1.881 Molprobity Statistics. All-atom Clashscore : 4.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.80 % Favored : 98.20 % Rotamer: Outliers : 0.00 % Allowed : 0.05 % Favored : 99.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.62 (0.12), residues: 4725 helix: 1.70 (0.10), residues: 2375 sheet: 0.74 (0.19), residues: 693 loop : 0.45 (0.15), residues: 1657 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.030 0.002 ARG I 123 TYR 0.020 0.002 TYR C 99 PHE 0.016 0.001 PHE A 907 TRP 0.077 0.002 TRP A 712 HIS 0.006 0.001 HIS P 264 Details of bonding type rmsd/Z covalent geometry : bond 0.00380 / 0.31 (44466) covalent geometry : angle 0.63808 / 0.44 (61112) hydrogen bonds : bond 0.13480 / 9.17 ( 2167) hydrogen bonds : angle 4.81964 / 3.52 ( 5976) metal coordination : bond 0.01392 / 0.61 ( 8) metal coordination : angle 2.05034 / 0.97 ( 9) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1855 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1855 time to evaluate : 1.600 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 229 LEU cc_start: 0.8037 (mt) cc_final: 0.7628 (mt) REVERT: A 610 ILE cc_start: 0.8403 (pt) cc_final: 0.8169 (mt) REVERT: A 621 TYR cc_start: 0.7238 (p90) cc_final: 0.6686 (p90) REVERT: A 622 GLN cc_start: 0.8484 (mt0) cc_final: 0.8186 (mm110) REVERT: A 632 MET cc_start: 0.8346 (mmm) cc_final: 0.7860 (mmm) REVERT: A 636 LYS cc_start: 0.8542 (mttt) cc_final: 0.8267 (mttt) REVERT: A 644 GLU cc_start: 0.6757 (mm-30) cc_final: 0.6504 (mm-30) REVERT: A 649 LYS cc_start: 0.8250 (mtmm) cc_final: 0.8001 (mttt) REVERT: A 653 THR cc_start: 0.8362 (m) cc_final: 0.7815 (p) REVERT: A 663 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7367 (mp0) REVERT: A 682 TRP cc_start: 0.8227 (t-100) cc_final: 0.7905 (m100) REVERT: A 689 TRP cc_start: 0.8028 (m100) cc_final: 0.7701 (m100) REVERT: A 696 LEU cc_start: 0.8234 (tp) cc_final: 0.7940 (tp) REVERT: A 698 TYR cc_start: 0.7952 (t80) cc_final: 0.7613 (t80) REVERT: A 732 HIS cc_start: 0.7982 (p90) cc_final: 0.7361 (p90) REVERT: A 733 GLN cc_start: 0.8503 (mm-40) cc_final: 0.8200 (mm-40) REVERT: A 746 ASP cc_start: 0.7462 (t0) cc_final: 0.7163 (t0) REVERT: A 754 PHE cc_start: 0.7616 (p90) cc_final: 0.6301 (p90) REVERT: A 759 TRP cc_start: 0.8456 (t60) cc_final: 0.7706 (t60) REVERT: A 760 GLN cc_start: 0.8288 (mt0) cc_final: 0.7726 (mm-40) REVERT: A 765 PHE cc_start: 0.8408 (m-80) cc_final: 0.8045 (m-80) REVERT: A 770 ARG cc_start: 0.7729 (mtt180) cc_final: 0.7404 (mtt180) REVERT: A 771 LEU cc_start: 0.8084 (tp) cc_final: 0.7862 (tp) REVERT: A 780 ASN cc_start: 0.7380 (m-40) cc_final: 0.6691 (m-40) REVERT: A 786 TRP cc_start: 0.7737 (t60) cc_final: 0.7521 (t60) REVERT: A 789 MET cc_start: 0.7726 (mmt) cc_final: 0.7107 (mmt) REVERT: A 805 GLU cc_start: 0.8316 (tp30) cc_final: 0.7923 (tm-30) REVERT: A 809 ASN cc_start: 0.8806 (m-40) cc_final: 0.8545 (m-40) REVERT: A 811 LEU cc_start: 0.8622 (mt) cc_final: 0.8259 (pp) REVERT: A 821 TYR cc_start: 0.8023 (t80) cc_final: 0.7392 (t80) REVERT: A 823 GLU cc_start: 0.7876 (tt0) cc_final: 0.7559 (tt0) REVERT: A 836 PHE cc_start: 0.8139 (m-80) cc_final: 0.7810 (m-80) REVERT: A 842 LYS cc_start: 0.8787 (mtmm) cc_final: 0.8379 (mtpt) REVERT: A 846 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7733 (tp30) REVERT: A 860 ARG cc_start: 0.6668 (ptp-110) cc_final: 0.6376 (ptp90) REVERT: A 863 LYS cc_start: 0.8288 (tptp) cc_final: 0.7861 (tptp) REVERT: A 864 ARG cc_start: 0.8553 (ttt180) cc_final: 0.7967 (ttp80) REVERT: A 866 ARG cc_start: 0.7932 (mtt180) cc_final: 0.7595 (mtt-85) REVERT: A 871 ASP cc_start: 0.7428 (t0) cc_final: 0.7130 (t0) REVERT: A 872 PHE cc_start: 0.8452 (m-80) cc_final: 0.8111 (m-10) REVERT: A 893 ILE cc_start: 0.8293 (mm) cc_final: 0.8092 (mm) REVERT: A 898 ARG cc_start: 0.8414 (mtp180) cc_final: 0.7868 (mtp85) REVERT: A 899 LYS cc_start: 0.8694 (mtmt) cc_final: 0.8079 (mtmm) REVERT: A 902 ASN cc_start: 0.7973 (m-40) cc_final: 0.7324 (m-40) REVERT: A 933 THR cc_start: 0.8667 (m) cc_final: 0.8174 (p) REVERT: A 939 GLN cc_start: 0.7986 (mm-40) cc_final: 0.7754 (mm-40) REVERT: A 952 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7376 (mm-30) REVERT: A 966 ARG cc_start: 0.7582 (mtp85) cc_final: 0.7357 (mtp85) REVERT: A 1890 GLU cc_start: 0.7120 (mm-30) cc_final: 0.6846 (tp30) REVERT: A 1902 GLU cc_start: 0.7731 (tp30) cc_final: 0.6682 (tp30) REVERT: A 1904 ILE cc_start: 0.7691 (mt) cc_final: 0.7486 (tt) REVERT: A 1906 GLN cc_start: 0.7648 (mm110) cc_final: 0.7414 (mm-40) REVERT: A 1921 GLU cc_start: 0.7563 (mp0) cc_final: 0.7329 (mp0) REVERT: A 1924 ASP cc_start: 0.7670 (m-30) cc_final: 0.7405 (m-30) REVERT: A 1934 SER cc_start: 0.8513 (m) cc_final: 0.8222 (p) REVERT: A 1952 THR cc_start: 0.8023 (p) cc_final: 0.7668 (t) REVERT: A 1974 GLU cc_start: 0.7713 (mm-30) cc_final: 0.7334 (mm-30) REVERT: A 2010 LEU cc_start: 0.8227 (tp) cc_final: 0.7899 (tp) REVERT: A 2014 LEU cc_start: 0.7888 (mt) cc_final: 0.7435 (mm) REVERT: A 2015 TRP cc_start: 0.8122 (m100) cc_final: 0.7843 (m100) REVERT: A 2019 ARG cc_start: 0.7492 (mtt180) cc_final: 0.7209 (mmt180) REVERT: A 2022 HIS cc_start: 0.6348 (t70) cc_final: 0.5853 (t70) REVERT: A 2028 MET cc_start: 0.7767 (mtt) cc_final: 0.7513 (mtm) REVERT: A 2034 ASP cc_start: 0.7749 (m-30) cc_final: 0.7511 (t0) REVERT: A 2041 ASP cc_start: 0.7393 (m-30) cc_final: 0.6850 (m-30) REVERT: A 2053 ARG cc_start: 0.8286 (ttm110) cc_final: 0.8022 (ttm-80) REVERT: A 2072 LEU cc_start: 0.8455 (mt) cc_final: 0.8116 (mt) REVERT: A 2073 ASP cc_start: 0.8218 (m-30) cc_final: 0.7989 (m-30) REVERT: A 2076 GLU cc_start: 0.7600 (mt-10) cc_final: 0.7094 (mt-10) REVERT: A 2089 LEU cc_start: 0.8514 (tt) cc_final: 0.7677 (pt) REVERT: A 2104 ARG cc_start: 0.8408 (ttp80) cc_final: 0.8198 (ttp80) REVERT: A 2105 PHE cc_start: 0.8930 (t80) cc_final: 0.8604 (t80) REVERT: A 2109 LYS cc_start: 0.8459 (mmtp) cc_final: 0.8226 (mmtp) REVERT: A 2114 PHE cc_start: 0.7953 (t80) cc_final: 0.7309 (t80) REVERT: A 2127 LEU cc_start: 0.8028 (mt) cc_final: 0.7795 (mm) REVERT: A 2135 PHE cc_start: 0.8209 (m-80) cc_final: 0.7986 (m-10) REVERT: A 2140 TRP cc_start: 0.8418 (m100) cc_final: 0.7770 (m100) REVERT: A 2143 THR cc_start: 0.8328 (m) cc_final: 0.8105 (m) REVERT: A 2144 MET cc_start: 0.7490 (mmt) cc_final: 0.7238 (mmt) REVERT: A 2154 ARG cc_start: 0.7617 (ptm-80) cc_final: 0.7385 (ptp90) REVERT: A 2161 VAL cc_start: 0.8655 (t) cc_final: 0.8407 (m) REVERT: A 2167 ILE cc_start: 0.8734 (mm) cc_final: 0.8490 (mm) REVERT: A 2177 LEU cc_start: 0.8608 (tp) cc_final: 0.8391 (tt) REVERT: A 2178 LYS cc_start: 0.8038 (ttmt) cc_final: 0.7106 (tppp) REVERT: A 2179 LYS cc_start: 0.8260 (tppp) cc_final: 0.7927 (tppp) REVERT: A 2182 GLN cc_start: 0.8151 (mt0) cc_final: 0.7871 (mt0) REVERT: B 187 LEU cc_start: 0.7388 (tp) cc_final: 0.7136 (tp) REVERT: B 190 TYR cc_start: 0.7518 (t80) cc_final: 0.7298 (t80) REVERT: C 12 ASN cc_start: 0.7328 (m-40) cc_final: 0.7054 (m-40) REVERT: C 21 ASN cc_start: 0.7407 (m-40) cc_final: 0.6707 (m-40) REVERT: C 41 THR cc_start: 0.8153 (m) cc_final: 0.7700 (m) REVERT: C 49 LYS cc_start: 0.8510 (mttt) cc_final: 0.8099 (ptpp) REVERT: C 56 TYR cc_start: 0.7804 (m-80) cc_final: 0.6933 (m-80) REVERT: C 61 GLN cc_start: 0.7813 (tt0) cc_final: 0.7311 (tt0) REVERT: C 64 TYR cc_start: 0.7117 (m-80) cc_final: 0.6644 (m-10) REVERT: C 65 LEU cc_start: 0.8364 (tt) cc_final: 0.7836 (tt) REVERT: C 71 GLN cc_start: 0.7969 (tp40) cc_final: 0.7483 (tp40) REVERT: C 75 TRP cc_start: 0.8284 (m-10) cc_final: 0.7844 (m-10) REVERT: C 92 ASN cc_start: 0.7864 (m-40) cc_final: 0.7573 (m-40) REVERT: C 105 ILE cc_start: 0.8048 (mt) cc_final: 0.7534 (tp) REVERT: C 111 GLU cc_start: 0.8237 (mt-10) cc_final: 0.7647 (mm-30) REVERT: C 115 GLU cc_start: 0.7949 (mt-10) cc_final: 0.6978 (mp0) REVERT: C 117 TYR cc_start: 0.8090 (m-80) cc_final: 0.7717 (m-80) REVERT: C 142 GLU cc_start: 0.7358 (mm-30) cc_final: 0.7026 (mp0) REVERT: C 146 ILE cc_start: 0.8845 (tt) cc_final: 0.8605 (tp) REVERT: C 149 ASP cc_start: 0.7620 (t0) cc_final: 0.7154 (t0) REVERT: C 184 LEU cc_start: 0.8428 (tp) cc_final: 0.8058 (tt) REVERT: C 204 GLN cc_start: 0.8340 (tp40) cc_final: 0.8008 (mm-40) REVERT: C 208 ASP cc_start: 0.7474 (m-30) cc_final: 0.7162 (m-30) REVERT: C 222 ILE cc_start: 0.8599 (mm) cc_final: 0.7950 (tp) REVERT: C 225 LEU cc_start: 0.8115 (mt) cc_final: 0.7719 (mt) REVERT: C 226 LYS cc_start: 0.7986 (mptt) cc_final: 0.7443 (mmmm) REVERT: C 253 GLU cc_start: 0.7872 (tt0) cc_final: 0.7652 (tm-30) REVERT: C 255 MET cc_start: 0.6463 (ttm) cc_final: 0.6080 (ttm) REVERT: C 281 LEU cc_start: 0.9026 (mt) cc_final: 0.8738 (mm) REVERT: C 290 GLN cc_start: 0.8297 (mm-40) cc_final: 0.8016 (mm-40) REVERT: C 291 GLU cc_start: 0.7593 (mt-10) cc_final: 0.7179 (mm-30) REVERT: C 302 ILE cc_start: 0.8882 (mt) cc_final: 0.8542 (tt) REVERT: C 315 LYS cc_start: 0.8265 (mtpp) cc_final: 0.8052 (tttm) REVERT: C 331 ASP cc_start: 0.7551 (m-30) cc_final: 0.7333 (m-30) REVERT: C 338 ARG cc_start: 0.8284 (tpm170) cc_final: 0.7490 (tpm170) REVERT: C 361 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7851 (mm-30) REVERT: C 373 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7357 (pm20) REVERT: C 377 VAL cc_start: 0.7834 (t) cc_final: 0.7567 (p) REVERT: D 40 PHE cc_start: 0.8201 (t80) cc_final: 0.7750 (t80) REVERT: D 87 LEU cc_start: 0.9186 (mt) cc_final: 0.8967 (mt) REVERT: D 101 TYR cc_start: 0.8064 (t80) cc_final: 0.7771 (t80) REVERT: D 143 THR cc_start: 0.8200 (m) cc_final: 0.7984 (p) REVERT: D 145 GLN cc_start: 0.8135 (mt0) cc_final: 0.7730 (mt0) REVERT: E 15 ILE cc_start: 0.8690 (mm) cc_final: 0.8422 (mt) REVERT: E 17 SER cc_start: 0.7876 (m) cc_final: 0.7250 (t) REVERT: E 54 GLU cc_start: 0.7451 (mt-10) cc_final: 0.7109 (mt-10) REVERT: E 60 LYS cc_start: 0.8154 (mtpp) cc_final: 0.7518 (ttmm) REVERT: E 61 MET cc_start: 0.7482 (mmm) cc_final: 0.6916 (mmm) REVERT: E 113 MET cc_start: 0.7676 (tpt) cc_final: 0.7421 (tpp) REVERT: E 127 THR cc_start: 0.8283 (m) cc_final: 0.7878 (p) REVERT: E 128 LYS cc_start: 0.7709 (mmtt) cc_final: 0.7365 (mmtt) REVERT: E 134 GLU cc_start: 0.7539 (tt0) cc_final: 0.7161 (tt0) REVERT: E 158 ILE cc_start: 0.8625 (mt) cc_final: 0.8218 (tp) REVERT: E 168 LYS cc_start: 0.7961 (ttmt) cc_final: 0.7409 (ttmt) REVERT: E 171 LYS cc_start: 0.7601 (tptt) cc_final: 0.7308 (tptm) REVERT: E 176 ILE cc_start: 0.7990 (mt) cc_final: 0.7662 (mt) REVERT: E 179 SER cc_start: 0.8031 (m) cc_final: 0.7205 (p) REVERT: E 181 GLN cc_start: 0.7813 (mt0) cc_final: 0.7246 (mt0) REVERT: E 186 GLU cc_start: 0.6967 (mt-10) cc_final: 0.6640 (mt-10) REVERT: E 192 TYR cc_start: 0.7805 (t80) cc_final: 0.7352 (t80) REVERT: E 194 GLU cc_start: 0.7004 (tt0) cc_final: 0.6629 (tt0) REVERT: E 200 VAL cc_start: 0.8395 (t) cc_final: 0.7823 (p) REVERT: E 202 ARG cc_start: 0.7669 (ttt-90) cc_final: 0.7096 (ttt90) REVERT: E 205 ARG cc_start: 0.7384 (tpt-90) cc_final: 0.6995 (ttm-80) REVERT: E 209 TYR cc_start: 0.7877 (m-80) cc_final: 0.7624 (m-80) REVERT: E 215 LEU cc_start: 0.7157 (mt) cc_final: 0.6918 (tp) REVERT: E 219 GLU cc_start: 0.7465 (pt0) cc_final: 0.7249 (pt0) REVERT: E 230 LYS cc_start: 0.8069 (mttt) cc_final: 0.7502 (mttm) REVERT: E 244 ASP cc_start: 0.7588 (m-30) cc_final: 0.7269 (m-30) REVERT: E 260 MET cc_start: 0.7910 (mmm) cc_final: 0.7521 (mmm) REVERT: E 264 MET cc_start: 0.7514 (mtm) cc_final: 0.7090 (mtm) REVERT: E 265 LYS cc_start: 0.7521 (mtmm) cc_final: 0.7032 (mtmm) REVERT: E 276 ARG cc_start: 0.8165 (mtt90) cc_final: 0.7419 (mtt90) REVERT: E 280 ASN cc_start: 0.8431 (m-40) cc_final: 0.8065 (m110) REVERT: E 281 LYS cc_start: 0.7977 (mttt) cc_final: 0.7755 (mttt) REVERT: E 284 ASN cc_start: 0.7756 (m-40) cc_final: 0.6866 (m-40) REVERT: E 285 LYS cc_start: 0.8247 (ttmm) cc_final: 0.7861 (ttmm) REVERT: E 286 TYR cc_start: 0.8066 (m-10) cc_final: 0.7780 (m-10) REVERT: E 288 ASP cc_start: 0.7549 (m-30) cc_final: 0.7329 (m-30) REVERT: E 306 MET cc_start: 0.8332 (mmp) cc_final: 0.7998 (mmm) REVERT: E 331 SER cc_start: 0.8771 (t) cc_final: 0.8338 (p) REVERT: E 333 ARG cc_start: 0.8130 (mmt-90) cc_final: 0.7923 (mmt-90) REVERT: E 339 ARG cc_start: 0.7386 (mtp85) cc_final: 0.7159 (mmm-85) REVERT: E 357 ARG cc_start: 0.7989 (mtt90) cc_final: 0.7721 (mtt180) REVERT: E 359 MET cc_start: 0.7527 (mtm) cc_final: 0.7285 (mtp) REVERT: E 364 MET cc_start: 0.7515 (mtm) cc_final: 0.7243 (mmm) REVERT: E 371 MET cc_start: 0.8106 (mtt) cc_final: 0.7708 (mtp) REVERT: E 388 GLU cc_start: 0.7576 (tp30) cc_final: 0.6748 (tp30) REVERT: E 392 ASN cc_start: 0.8253 (m-40) cc_final: 0.7918 (m110) REVERT: E 414 ASN cc_start: 0.8131 (t0) cc_final: 0.7901 (t0) REVERT: E 427 LYS cc_start: 0.8127 (ttpp) cc_final: 0.7782 (tttm) REVERT: E 430 VAL cc_start: 0.8183 (t) cc_final: 0.7935 (p) REVERT: E 431 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7610 (mt-10) REVERT: E 441 LYS cc_start: 0.8003 (mttt) cc_final: 0.7742 (mttt) REVERT: F 18 ARG cc_start: 0.7663 (mmm-85) cc_final: 0.7260 (mmm-85) REVERT: F 38 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7447 (mm-30) REVERT: F 88 MET cc_start: 0.7532 (mmp) cc_final: 0.7106 (mmm) REVERT: F 117 GLU cc_start: 0.7342 (tp30) cc_final: 0.6966 (tp30) REVERT: F 120 THR cc_start: 0.8107 (m) cc_final: 0.7814 (p) REVERT: F 139 GLU cc_start: 0.7027 (tt0) cc_final: 0.6747 (tt0) REVERT: F 144 GLU cc_start: 0.6988 (tt0) cc_final: 0.6666 (tm-30) REVERT: F 145 ILE cc_start: 0.8519 (tt) cc_final: 0.7864 (tt) REVERT: F 147 ILE cc_start: 0.8448 (mt) cc_final: 0.7909 (tp) REVERT: F 160 LYS cc_start: 0.7891 (ttpt) cc_final: 0.7173 (ttpt) REVERT: F 161 LEU cc_start: 0.8237 (tp) cc_final: 0.7852 (tt) REVERT: F 163 LEU cc_start: 0.8224 (mt) cc_final: 0.7485 (mt) REVERT: F 167 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7487 (mp0) REVERT: F 171 ILE cc_start: 0.8163 (mt) cc_final: 0.7832 (pt) REVERT: F 172 TYR cc_start: 0.8560 (m-80) cc_final: 0.7948 (m-80) REVERT: F 178 MET cc_start: 0.8241 (tpp) cc_final: 0.7924 (tpp) REVERT: F 184 LYS cc_start: 0.7974 (mmtm) cc_final: 0.7460 (mmtm) REVERT: F 186 LYS cc_start: 0.8115 (mtpp) cc_final: 0.7878 (mtpp) REVERT: F 191 ASP cc_start: 0.7259 (m-30) cc_final: 0.6910 (m-30) REVERT: F 202 ILE cc_start: 0.8838 (mt) cc_final: 0.8512 (mm) REVERT: F 232 LEU cc_start: 0.8699 (mt) cc_final: 0.8487 (mt) REVERT: F 264 ASP cc_start: 0.7588 (t0) cc_final: 0.7312 (t0) REVERT: F 271 GLU cc_start: 0.7442 (mp0) cc_final: 0.7146 (mp0) REVERT: F 280 VAL cc_start: 0.8445 (t) cc_final: 0.8240 (m) REVERT: F 282 GLU cc_start: 0.7500 (mt-10) cc_final: 0.6730 (mt-10) REVERT: F 285 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7203 (mt-10) REVERT: F 286 GLU cc_start: 0.7387 (mt-10) cc_final: 0.7034 (mt-10) REVERT: F 302 HIS cc_start: 0.8095 (p90) cc_final: 0.7892 (p-80) REVERT: F 311 PHE cc_start: 0.8539 (t80) cc_final: 0.8292 (t80) REVERT: F 335 ILE cc_start: 0.8572 (mt) cc_final: 0.8366 (mt) REVERT: F 362 TYR cc_start: 0.8177 (m-80) cc_final: 0.7721 (m-80) REVERT: F 368 LYS cc_start: 0.8346 (ttmt) cc_final: 0.7960 (ttmm) REVERT: F 371 LEU cc_start: 0.8005 (mt) cc_final: 0.7796 (mm) REVERT: F 380 VAL cc_start: 0.8453 (t) cc_final: 0.8202 (p) REVERT: F 392 ARG cc_start: 0.7448 (ttp-110) cc_final: 0.7243 (ttp80) REVERT: F 404 GLN cc_start: 0.8109 (mt0) cc_final: 0.7771 (mt0) REVERT: F 419 THR cc_start: 0.8386 (p) cc_final: 0.7857 (t) REVERT: F 422 GLN cc_start: 0.7412 (mm-40) cc_final: 0.7143 (mm110) REVERT: F 426 ILE cc_start: 0.7996 (mt) cc_final: 0.7791 (mm) REVERT: F 427 LYS cc_start: 0.7882 (mmtt) cc_final: 0.7574 (mmtt) REVERT: F 430 TYR cc_start: 0.8369 (t80) cc_final: 0.8120 (t80) REVERT: G 13 GLN cc_start: 0.6995 (tm-30) cc_final: 0.6769 (tm-30) REVERT: G 21 VAL cc_start: 0.8634 (t) cc_final: 0.8371 (m) REVERT: G 22 LYS cc_start: 0.8397 (mmtm) cc_final: 0.7983 (mmtm) REVERT: G 37 SER cc_start: 0.8700 (m) cc_final: 0.7869 (t) REVERT: G 61 MET cc_start: 0.8425 (mmt) cc_final: 0.7629 (mmm) REVERT: G 66 VAL cc_start: 0.8498 (t) cc_final: 0.8222 (m) REVERT: G 79 LEU cc_start: 0.7957 (mt) cc_final: 0.7748 (mm) REVERT: G 86 GLU cc_start: 0.7848 (mm-30) cc_final: 0.7232 (mm-30) REVERT: G 90 LYS cc_start: 0.8215 (tttt) cc_final: 0.7924 (tttt) REVERT: G 102 TYR cc_start: 0.7737 (m-80) cc_final: 0.7269 (m-80) REVERT: G 118 ARG cc_start: 0.7518 (mtt180) cc_final: 0.7309 (tpp80) REVERT: G 123 ARG cc_start: 0.7485 (ttm170) cc_final: 0.7226 (ttm-80) REVERT: G 126 GLU cc_start: 0.7127 (mt-10) cc_final: 0.6142 (mt-10) REVERT: G 128 LYS cc_start: 0.8296 (tttt) cc_final: 0.7987 (ttmt) REVERT: G 129 GLU cc_start: 0.7308 (tt0) cc_final: 0.7000 (tt0) REVERT: G 142 GLU cc_start: 0.6996 (mt-10) cc_final: 0.6631 (mt-10) REVERT: G 153 THR cc_start: 0.8034 (t) cc_final: 0.7801 (p) REVERT: G 155 SER cc_start: 0.7839 (p) cc_final: 0.7394 (t) REVERT: G 157 VAL cc_start: 0.7904 (t) cc_final: 0.7567 (m) REVERT: G 158 ILE cc_start: 0.7877 (mt) cc_final: 0.7582 (mm) REVERT: G 159 ILE cc_start: 0.8101 (mt) cc_final: 0.7836 (mm) REVERT: G 161 LEU cc_start: 0.8009 (mt) cc_final: 0.7707 (mm) REVERT: G 165 LYS cc_start: 0.8083 (pttp) cc_final: 0.7468 (pttp) REVERT: G 170 LEU cc_start: 0.8287 (mt) cc_final: 0.7875 (mm) REVERT: G 173 ASP cc_start: 0.8299 (t70) cc_final: 0.7948 (t70) REVERT: G 176 ILE cc_start: 0.8611 (mt) cc_final: 0.8399 (mm) REVERT: G 182 LYS cc_start: 0.8282 (mtpp) cc_final: 0.7807 (mtpp) REVERT: G 183 GLU cc_start: 0.7710 (mm-30) cc_final: 0.7403 (mm-30) REVERT: G 207 ASP cc_start: 0.7625 (p0) cc_final: 0.7413 (p0) REVERT: G 221 VAL cc_start: 0.8080 (m) cc_final: 0.7762 (t) REVERT: G 232 LYS cc_start: 0.8294 (mttt) cc_final: 0.7728 (mttp) REVERT: G 235 ILE cc_start: 0.8452 (mt) cc_final: 0.8219 (mp) REVERT: G 237 ASP cc_start: 0.7349 (m-30) cc_final: 0.6868 (m-30) REVERT: G 242 ASP cc_start: 0.6980 (m-30) cc_final: 0.6375 (m-30) REVERT: G 247 ASN cc_start: 0.7981 (m-40) cc_final: 0.7729 (m-40) REVERT: G 249 ARG cc_start: 0.7105 (ttt-90) cc_final: 0.6743 (ttt-90) REVERT: G 257 LEU cc_start: 0.8535 (mt) cc_final: 0.8313 (mm) REVERT: G 259 MET cc_start: 0.7295 (mmt) cc_final: 0.7093 (mmt) REVERT: G 266 PRO cc_start: 0.8349 (Cg_endo) cc_final: 0.7964 (Cg_exo) REVERT: G 268 LYS cc_start: 0.8237 (mttt) cc_final: 0.8010 (mtmm) REVERT: G 278 GLU cc_start: 0.7438 (mt-10) cc_final: 0.7226 (mt-10) REVERT: G 279 ILE cc_start: 0.8395 (mm) cc_final: 0.8009 (mt) REVERT: G 281 LYS cc_start: 0.8321 (mtpp) cc_final: 0.7939 (mtpp) REVERT: G 284 ASN cc_start: 0.7947 (m-40) cc_final: 0.7017 (t0) REVERT: G 285 LYS cc_start: 0.8290 (ttpp) cc_final: 0.8033 (ttpp) REVERT: G 286 TYR cc_start: 0.8630 (m-10) cc_final: 0.8144 (m-80) REVERT: G 288 ASP cc_start: 0.7127 (m-30) cc_final: 0.6895 (m-30) REVERT: G 293 GLU cc_start: 0.7316 (tt0) cc_final: 0.6974 (tt0) REVERT: G 302 ASP cc_start: 0.7748 (t0) cc_final: 0.7316 (t0) REVERT: G 303 GLU cc_start: 0.7146 (mm-30) cc_final: 0.6886 (mm-30) REVERT: G 323 ILE cc_start: 0.8510 (mt) cc_final: 0.8262 (mt) REVERT: G 339 ARG cc_start: 0.7711 (mtp85) cc_final: 0.7366 (mtp-110) REVERT: G 346 SER cc_start: 0.8276 (m) cc_final: 0.7729 (p) REVERT: G 356 ASP cc_start: 0.7160 (t0) cc_final: 0.6643 (t0) REVERT: G 370 GLU cc_start: 0.8072 (mt-10) cc_final: 0.7338 (mt-10) REVERT: G 372 LYS cc_start: 0.8758 (ttmt) cc_final: 0.8445 (mtpt) REVERT: G 373 GLN cc_start: 0.8437 (mt0) cc_final: 0.8207 (mt0) REVERT: G 378 ARG cc_start: 0.8398 (mmm160) cc_final: 0.8174 (mmm-85) REVERT: G 382 GLU cc_start: 0.7702 (mt-10) cc_final: 0.7420 (mt-10) REVERT: G 388 GLU cc_start: 0.7317 (tp30) cc_final: 0.5862 (tp30) REVERT: G 389 GLU cc_start: 0.7570 (pt0) cc_final: 0.7318 (pt0) REVERT: G 391 LEU cc_start: 0.8532 (tp) cc_final: 0.8262 (tp) REVERT: G 392 ASN cc_start: 0.8317 (m-40) cc_final: 0.6325 (m-40) REVERT: G 402 THR cc_start: 0.8023 (p) cc_final: 0.7804 (p) REVERT: G 407 VAL cc_start: 0.8244 (m) cc_final: 0.7900 (p) REVERT: G 414 ASN cc_start: 0.8081 (t0) cc_final: 0.7645 (t0) REVERT: G 418 LYS cc_start: 0.8524 (mtpt) cc_final: 0.8120 (ttmm) REVERT: G 424 SER cc_start: 0.8230 (t) cc_final: 0.7945 (t) REVERT: G 431 GLU cc_start: 0.7698 (mt-10) cc_final: 0.7418 (mt-10) REVERT: G 432 GLU cc_start: 0.7431 (tt0) cc_final: 0.7089 (tt0) REVERT: G 435 GLU cc_start: 0.7797 (mt-10) cc_final: 0.7506 (mt-10) REVERT: G 441 LYS cc_start: 0.8368 (mttt) cc_final: 0.8085 (mttt) REVERT: H 18 ARG cc_start: 0.7527 (mtp85) cc_final: 0.7161 (mtp85) REVERT: H 60 LEU cc_start: 0.8274 (tp) cc_final: 0.8045 (tp) REVERT: H 67 LYS cc_start: 0.8226 (mttt) cc_final: 0.7831 (mttt) REVERT: H 111 LEU cc_start: 0.8741 (mp) cc_final: 0.8457 (mt) REVERT: H 125 ARG cc_start: 0.7428 (mtm-85) cc_final: 0.7119 (mtm180) REVERT: H 133 GLU cc_start: 0.7309 (tt0) cc_final: 0.6984 (tt0) REVERT: H 144 GLU cc_start: 0.6646 (mm-30) cc_final: 0.5963 (mm-30) REVERT: H 160 LYS cc_start: 0.7969 (mttt) cc_final: 0.7374 (mttt) REVERT: H 163 LEU cc_start: 0.8463 (mt) cc_final: 0.7983 (mp) REVERT: H 164 LYS cc_start: 0.8041 (pttt) cc_final: 0.7731 (pttt) REVERT: H 167 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7667 (mt-10) REVERT: H 168 MET cc_start: 0.7105 (ttm) cc_final: 0.6597 (ttm) REVERT: H 169 GLU cc_start: 0.7085 (tt0) cc_final: 0.6386 (tt0) REVERT: H 170 THR cc_start: 0.7671 (t) cc_final: 0.7352 (p) REVERT: H 171 ILE cc_start: 0.8309 (tt) cc_final: 0.8006 (tp) REVERT: H 178 MET cc_start: 0.8213 (tpp) cc_final: 0.7387 (tpp) REVERT: H 182 LEU cc_start: 0.8700 (mt) cc_final: 0.8235 (mt) REVERT: H 186 LYS cc_start: 0.8285 (ttpt) cc_final: 0.8049 (ttpt) REVERT: H 197 LYS cc_start: 0.8292 (mtpt) cc_final: 0.8068 (mmmm) REVERT: H 202 ILE cc_start: 0.7965 (mt) cc_final: 0.7486 (pt) REVERT: H 204 LYS cc_start: 0.8171 (mtpt) cc_final: 0.7712 (mtpt) REVERT: H 205 LEU cc_start: 0.8119 (mt) cc_final: 0.7603 (mt) REVERT: H 221 GLN cc_start: 0.7485 (mt0) cc_final: 0.7255 (mt0) REVERT: H 236 LYS cc_start: 0.8129 (ttmt) cc_final: 0.7721 (ptmm) REVERT: H 238 VAL cc_start: 0.8255 (t) cc_final: 0.7978 (p) REVERT: H 255 GLN cc_start: 0.7870 (mm110) cc_final: 0.7592 (mm110) REVERT: H 279 LYS cc_start: 0.8321 (tppt) cc_final: 0.8042 (mmmm) REVERT: H 288 LYS cc_start: 0.8155 (mtmt) cc_final: 0.7773 (mtpp) REVERT: H 303 MET cc_start: 0.7864 (mmp) cc_final: 0.7648 (mmp) REVERT: H 332 ILE cc_start: 0.8724 (mt) cc_final: 0.8132 (tt) REVERT: H 341 GLN cc_start: 0.7865 (mm-40) cc_final: 0.7387 (mm110) REVERT: H 348 ILE cc_start: 0.8442 (tp) cc_final: 0.7723 (mt) REVERT: H 349 ASP cc_start: 0.7517 (p0) cc_final: 0.7093 (p0) REVERT: H 352 ASP cc_start: 0.7560 (m-30) cc_final: 0.7279 (m-30) REVERT: H 358 SER cc_start: 0.8880 (m) cc_final: 0.8397 (p) REVERT: H 366 ASP cc_start: 0.7351 (m-30) cc_final: 0.7061 (m-30) REVERT: H 368 LYS cc_start: 0.8548 (ttmt) cc_final: 0.8211 (ttpt) REVERT: H 376 GLU cc_start: 0.7479 (tp30) cc_final: 0.7093 (tp30) REVERT: H 404 GLN cc_start: 0.8021 (mt0) cc_final: 0.7687 (mt0) REVERT: H 415 LYS cc_start: 0.8786 (tptt) cc_final: 0.8445 (tppp) REVERT: H 417 LYS cc_start: 0.8640 (mtmt) cc_final: 0.8213 (mtmt) REVERT: H 422 GLN cc_start: 0.8147 (mm-40) cc_final: 0.7582 (mp10) REVERT: H 427 LYS cc_start: 0.8113 (mmtp) cc_final: 0.7908 (mmtt) REVERT: I 19 SER cc_start: 0.8479 (m) cc_final: 0.8240 (m) REVERT: I 34 GLN cc_start: 0.7436 (tm-30) cc_final: 0.7021 (tm-30) REVERT: I 43 GLU cc_start: 0.7818 (mp0) cc_final: 0.6903 (mp0) REVERT: I 44 ASN cc_start: 0.7798 (t0) cc_final: 0.7437 (t0) REVERT: I 47 GLU cc_start: 0.7564 (mt-10) cc_final: 0.7273 (mt-10) REVERT: I 61 MET cc_start: 0.7887 (mmm) cc_final: 0.7491 (mmm) REVERT: I 86 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7950 (tp30) REVERT: I 90 LYS cc_start: 0.8045 (pttt) cc_final: 0.7636 (pttt) REVERT: I 105 GLU cc_start: 0.7548 (mt-10) cc_final: 0.7052 (mt-10) REVERT: I 106 ILE cc_start: 0.8885 (pt) cc_final: 0.8619 (pt) REVERT: I 107 LYS cc_start: 0.7892 (pttt) cc_final: 0.7530 (pttm) REVERT: I 110 GLU cc_start: 0.7943 (tp30) cc_final: 0.7727 (tp30) REVERT: I 116 PHE cc_start: 0.8456 (m-80) cc_final: 0.8227 (m-80) REVERT: I 117 ARG cc_start: 0.7786 (mmm160) cc_final: 0.7279 (mtp180) REVERT: I 124 ILE cc_start: 0.8484 (mt) cc_final: 0.8020 (tp) REVERT: I 125 LYS cc_start: 0.8179 (ttpp) cc_final: 0.7816 (ttpp) REVERT: I 128 LYS cc_start: 0.8184 (mmmt) cc_final: 0.7823 (mmmm) REVERT: I 132 GLU cc_start: 0.7221 (tt0) cc_final: 0.6864 (tt0) REVERT: I 138 LEU cc_start: 0.8231 (tp) cc_final: 0.8004 (tt) REVERT: I 139 THR cc_start: 0.8380 (m) cc_final: 0.7705 (p) REVERT: I 161 LEU cc_start: 0.8680 (mt) cc_final: 0.8329 (mm) REVERT: I 162 LYS cc_start: 0.8431 (ttmt) cc_final: 0.8230 (ttmt) REVERT: I 165 LYS cc_start: 0.8293 (mttm) cc_final: 0.7905 (ttmm) REVERT: I 171 LYS cc_start: 0.8378 (ttmt) cc_final: 0.7925 (tttp) REVERT: I 178 GLU cc_start: 0.7681 (mt-10) cc_final: 0.7417 (mt-10) REVERT: I 179 SER cc_start: 0.8384 (m) cc_final: 0.7989 (t) REVERT: I 181 GLN cc_start: 0.7957 (mt0) cc_final: 0.7591 (mt0) REVERT: I 184 ARG cc_start: 0.7580 (mtt180) cc_final: 0.7171 (mtt180) REVERT: I 186 GLU cc_start: 0.7262 (mm-30) cc_final: 0.6678 (mm-30) REVERT: I 191 ILE cc_start: 0.8388 (pt) cc_final: 0.8178 (pt) REVERT: I 203 GLN cc_start: 0.7849 (pt0) cc_final: 0.7582 (pt0) REVERT: I 207 ASP cc_start: 0.7813 (p0) cc_final: 0.7559 (p0) REVERT: I 216 GLU cc_start: 0.7347 (tt0) cc_final: 0.7065 (tt0) REVERT: I 219 GLU cc_start: 0.7360 (tp30) cc_final: 0.6797 (tp30) REVERT: I 227 ASP cc_start: 0.7265 (t0) cc_final: 0.6938 (t0) REVERT: I 230 LYS cc_start: 0.8031 (mttp) cc_final: 0.7173 (mttp) REVERT: I 231 LYS cc_start: 0.8368 (mttt) cc_final: 0.7962 (mtpp) REVERT: I 236 GLN cc_start: 0.7782 (tt0) cc_final: 0.7563 (tt0) REVERT: I 240 LEU cc_start: 0.8089 (mt) cc_final: 0.7513 (mm) REVERT: I 244 ASP cc_start: 0.7108 (m-30) cc_final: 0.6266 (m-30) REVERT: I 249 ARG cc_start: 0.7032 (mtp85) cc_final: 0.6386 (mtp85) REVERT: I 256 ILE cc_start: 0.8346 (tp) cc_final: 0.8145 (tp) REVERT: I 260 MET cc_start: 0.7458 (mtp) cc_final: 0.7220 (mtp) REVERT: I 264 MET cc_start: 0.6977 (mtp) cc_final: 0.6759 (mtp) REVERT: I 268 LYS cc_start: 0.8185 (mtmt) cc_final: 0.7848 (mtmm) REVERT: I 271 ILE cc_start: 0.8131 (mt) cc_final: 0.7865 (mm) REVERT: I 274 LYS cc_start: 0.8401 (tptt) cc_final: 0.7991 (tptt) REVERT: I 285 LYS cc_start: 0.8237 (tttp) cc_final: 0.7972 (tttp) REVERT: I 303 GLU cc_start: 0.7299 (mm-30) cc_final: 0.7087 (mm-30) REVERT: I 333 ARG cc_start: 0.8125 (mmt-90) cc_final: 0.7831 (mmt90) REVERT: I 335 ASN cc_start: 0.8148 (t0) cc_final: 0.7724 (t0) REVERT: I 353 ASP cc_start: 0.7295 (m-30) cc_final: 0.7085 (m-30) REVERT: I 359 MET cc_start: 0.7873 (mtm) cc_final: 0.7310 (mtm) REVERT: I 362 ARG cc_start: 0.8137 (ttp80) cc_final: 0.7624 (ttp80) REVERT: I 372 LYS cc_start: 0.8650 (mtpt) cc_final: 0.8336 (mtpt) REVERT: I 392 ASN cc_start: 0.8565 (m-40) cc_final: 0.8243 (m110) REVERT: I 404 ARG cc_start: 0.7753 (mtt90) cc_final: 0.7455 (ttm110) REVERT: I 415 LEU cc_start: 0.7728 (mt) cc_final: 0.7483 (mm) REVERT: I 416 LEU cc_start: 0.7912 (mt) cc_final: 0.7606 (mt) REVERT: I 427 LYS cc_start: 0.8734 (tttt) cc_final: 0.7683 (tttp) REVERT: I 428 GLU cc_start: 0.7982 (pt0) cc_final: 0.7742 (pt0) REVERT: I 432 GLU cc_start: 0.7477 (tt0) cc_final: 0.7115 (tt0) REVERT: I 435 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7475 (mm-30) REVERT: I 441 LYS cc_start: 0.8135 (mttm) cc_final: 0.7917 (mttm) REVERT: J 17 THR cc_start: 0.8304 (m) cc_final: 0.7913 (t) REVERT: J 20 GLU cc_start: 0.7572 (mt-10) cc_final: 0.7331 (mt-10) REVERT: J 38 GLU cc_start: 0.7536 (mm-30) cc_final: 0.7318 (mm-30) REVERT: J 61 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7564 (tp30) REVERT: J 62 MET cc_start: 0.7740 (ttt) cc_final: 0.7418 (ttm) REVERT: J 67 LYS cc_start: 0.7723 (mttp) cc_final: 0.7310 (ttmm) REVERT: J 98 THR cc_start: 0.8234 (m) cc_final: 0.7956 (t) REVERT: J 120 THR cc_start: 0.8083 (m) cc_final: 0.7782 (p) REVERT: J 129 VAL cc_start: 0.8406 (t) cc_final: 0.8028 (m) REVERT: J 134 GLU cc_start: 0.7097 (mt-10) cc_final: 0.6806 (mt-10) REVERT: J 139 GLU cc_start: 0.6759 (tt0) cc_final: 0.6338 (tt0) REVERT: J 146 GLN cc_start: 0.6134 (tt0) cc_final: 0.5912 (tt0) REVERT: J 160 LYS cc_start: 0.7461 (mmtm) cc_final: 0.7113 (mmtm) REVERT: J 171 ILE cc_start: 0.7880 (tt) cc_final: 0.7409 (tp) REVERT: J 180 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7447 (mt-10) REVERT: J 181 SER cc_start: 0.8469 (t) cc_final: 0.8163 (t) REVERT: J 183 THR cc_start: 0.7929 (m) cc_final: 0.7607 (p) REVERT: J 194 THR cc_start: 0.7643 (t) cc_final: 0.7314 (p) REVERT: J 231 GLU cc_start: 0.6840 (mm-30) cc_final: 0.6169 (mm-30) REVERT: J 234 LYS cc_start: 0.8052 (mtpt) cc_final: 0.7520 (mtpp) REVERT: J 270 SER cc_start: 0.8127 (p) cc_final: 0.7908 (t) REVERT: J 274 GLU cc_start: 0.7370 (mm-30) cc_final: 0.6969 (mm-30) REVERT: J 290 GLU cc_start: 0.7017 (tt0) cc_final: 0.6806 (tt0) REVERT: J 299 ASP cc_start: 0.7287 (t0) cc_final: 0.6394 (t0) REVERT: J 300 GLU cc_start: 0.7415 (mp0) cc_final: 0.6407 (mp0) REVERT: J 326 MET cc_start: 0.8320 (mtm) cc_final: 0.8092 (mtm) REVERT: J 352 ASP cc_start: 0.7517 (m-30) cc_final: 0.7053 (m-30) REVERT: J 358 SER cc_start: 0.8887 (m) cc_final: 0.8543 (p) REVERT: J 365 LYS cc_start: 0.7489 (ttpp) cc_final: 0.7156 (ttpp) REVERT: J 366 ASP cc_start: 0.7704 (m-30) cc_final: 0.7191 (m-30) REVERT: J 368 LYS cc_start: 0.8132 (ttmt) cc_final: 0.7385 (ttmm) REVERT: J 376 GLU cc_start: 0.7461 (tt0) cc_final: 0.7207 (tt0) REVERT: J 382 MET cc_start: 0.7726 (mtt) cc_final: 0.7424 (mtm) REVERT: J 395 LEU cc_start: 0.8699 (mt) cc_final: 0.8490 (mp) REVERT: J 414 ARG cc_start: 0.7495 (mtp-110) cc_final: 0.7219 (mtp-110) REVERT: J 415 LYS cc_start: 0.8485 (tptt) cc_final: 0.8111 (mmmt) REVERT: J 417 LYS cc_start: 0.8361 (mmtm) cc_final: 0.8093 (mmtm) REVERT: J 435 ASP cc_start: 0.7264 (p0) cc_final: 0.7018 (p0) REVERT: J 447 GLN cc_start: 0.7372 (pt0) cc_final: 0.7051 (pt0) REVERT: Q 23 LEU cc_start: 0.7676 (mt) cc_final: 0.7283 (mt) REVERT: Q 29 ARG cc_start: 0.7640 (ttm170) cc_final: 0.7095 (ttp-170) REVERT: Q 32 ARG cc_start: 0.7397 (ttp80) cc_final: 0.7138 (ttp80) REVERT: Q 50 TYR cc_start: 0.8019 (t80) cc_final: 0.7531 (t80) REVERT: Q 55 LEU cc_start: 0.8664 (mt) cc_final: 0.8401 (mt) REVERT: Q 59 THR cc_start: 0.8900 (m) cc_final: 0.8680 (m) REVERT: Q 63 LEU cc_start: 0.8710 (mt) cc_final: 0.8433 (mt) REVERT: Q 79 ILE cc_start: 0.7950 (pt) cc_final: 0.7143 (pt) REVERT: Q 81 ARG cc_start: 0.7874 (tpt170) cc_final: 0.6959 (tpt170) REVERT: Q 82 HIS cc_start: 0.8238 (m170) cc_final: 0.7986 (m90) REVERT: Q 83 LEU cc_start: 0.8524 (mt) cc_final: 0.8291 (mt) REVERT: Q 84 GLN cc_start: 0.8704 (tp40) cc_final: 0.8383 (tp40) REVERT: Q 93 LEU cc_start: 0.8646 (mt) cc_final: 0.8405 (mt) REVERT: Q 96 LEU cc_start: 0.8820 (tp) cc_final: 0.8528 (tp) REVERT: Q 97 LEU cc_start: 0.8501 (mt) cc_final: 0.8207 (mt) REVERT: R 42 TYR cc_start: 0.7802 (t80) cc_final: 0.7366 (t80) REVERT: R 49 HIS cc_start: 0.8674 (m90) cc_final: 0.8435 (m170) REVERT: R 62 MET cc_start: 0.8275 (mmm) cc_final: 0.7698 (mmm) REVERT: R 65 PHE cc_start: 0.8542 (t80) cc_final: 0.8160 (t80) REVERT: R 82 HIS cc_start: 0.8028 (t-90) cc_final: 0.7533 (t-90) REVERT: R 85 LYS cc_start: 0.8725 (mttp) cc_final: 0.8493 (mttp) REVERT: R 108 LYS cc_start: 0.8138 (ptpt) cc_final: 0.7799 (ptpt) REVERT: R 109 HIS cc_start: 0.8059 (m-70) cc_final: 0.7461 (m-70) REVERT: R 113 GLU cc_start: 0.8406 (mm-30) cc_final: 0.8069 (mm-30) REVERT: R 120 LYS cc_start: 0.8836 (tttp) cc_final: 0.8285 (tttp) REVERT: S 30 VAL cc_start: 0.8809 (t) cc_final: 0.8473 (m) REVERT: S 34 LEU cc_start: 0.8769 (mt) cc_final: 0.8387 (mt) REVERT: S 35 ARG cc_start: 0.8112 (mtm110) cc_final: 0.7714 (mtm110) REVERT: S 50 TYR cc_start: 0.7978 (t80) cc_final: 0.6789 (t80) REVERT: S 51 LEU cc_start: 0.8563 (tp) cc_final: 0.8022 (tp) REVERT: S 54 VAL cc_start: 0.9135 (t) cc_final: 0.8864 (m) REVERT: S 55 LEU cc_start: 0.9093 (mt) cc_final: 0.8737 (mt) REVERT: S 56 GLU cc_start: 0.8449 (tt0) cc_final: 0.8238 (tt0) REVERT: S 59 THR cc_start: 0.8837 (m) cc_final: 0.8459 (p) REVERT: S 68 ASN cc_start: 0.8553 (m-40) cc_final: 0.8195 (m-40) REVERT: S 83 LEU cc_start: 0.8771 (mt) cc_final: 0.8525 (mt) REVERT: S 85 LEU cc_start: 0.8615 (mt) cc_final: 0.8358 (mp) REVERT: S 87 VAL cc_start: 0.8949 (t) cc_final: 0.8744 (p) REVERT: S 93 LEU cc_start: 0.8384 (mt) cc_final: 0.8104 (mp) REVERT: S 115 LEU cc_start: 0.8738 (mt) cc_final: 0.8467 (mm) REVERT: T 43 LYS cc_start: 0.8878 (mttt) cc_final: 0.8589 (mttt) REVERT: T 46 LYS cc_start: 0.8787 (mmtm) cc_final: 0.8404 (mmtm) REVERT: T 62 MET cc_start: 0.8505 (mmm) cc_final: 0.8142 (mmm) REVERT: T 63 ASN cc_start: 0.8482 (t0) cc_final: 0.8222 (t0) REVERT: T 64 SER cc_start: 0.9012 (t) cc_final: 0.8742 (p) REVERT: T 65 PHE cc_start: 0.8630 (t80) cc_final: 0.8254 (t80) REVERT: T 66 VAL cc_start: 0.8907 (t) cc_final: 0.8608 (p) REVERT: T 79 ARG cc_start: 0.7802 (mtm110) cc_final: 0.7403 (mtm110) REVERT: T 95 GLN cc_start: 0.8773 (tt0) cc_final: 0.7700 (tt0) REVERT: T 96 THR cc_start: 0.8759 (m) cc_final: 0.8458 (p) REVERT: T 108 LYS cc_start: 0.8556 (mtmm) cc_final: 0.8056 (mtmm) REVERT: T 109 HIS cc_start: 0.8432 (m-70) cc_final: 0.8208 (m170) REVERT: T 111 VAL cc_start: 0.8569 (t) cc_final: 0.8208 (p) REVERT: T 115 THR cc_start: 0.8663 (t) cc_final: 0.8429 (t) REVERT: T 120 LYS cc_start: 0.8801 (tttp) cc_final: 0.8483 (mtpp) REVERT: U 80 THR cc_start: 0.8287 (m) cc_final: 0.8075 (m) REVERT: U 90 MET cc_start: 0.7698 (mmm) cc_final: 0.7256 (mmm) REVERT: U 122 LYS cc_start: 0.8579 (ptpt) cc_final: 0.8162 (ptpt) REVERT: U 125 GLN cc_start: 0.8331 (mt0) cc_final: 0.7886 (mt0) REVERT: U 126 LEU cc_start: 0.8615 (tp) cc_final: 0.8332 (tp) REVERT: U 129 ARG cc_start: 0.7947 (tpt90) cc_final: 0.7291 (tpt90) REVERT: V 59 LYS cc_start: 0.8896 (tttm) cc_final: 0.8627 (tttm) REVERT: V 64 ASN cc_start: 0.8558 (m-40) cc_final: 0.8254 (m-40) REVERT: V 71 THR cc_start: 0.8558 (m) cc_final: 0.8066 (p) REVERT: W 42 ARG cc_start: 0.7644 (mtm110) cc_final: 0.6890 (mtm110) REVERT: W 53 ARG cc_start: 0.8393 (ttp-110) cc_final: 0.8031 (ttp-170) REVERT: W 62 ILE cc_start: 0.8626 (mt) cc_final: 0.8384 (mm) REVERT: W 63 ARG cc_start: 0.7504 (mmm-85) cc_final: 0.6578 (mmm-85) REVERT: W 65 LEU cc_start: 0.8781 (tp) cc_final: 0.8544 (tp) REVERT: W 67 PHE cc_start: 0.8502 (t80) cc_final: 0.8253 (t80) REVERT: W 72 ARG cc_start: 0.8151 (mtm180) cc_final: 0.7680 (mtm180) REVERT: W 83 ARG cc_start: 0.7047 (mtp180) cc_final: 0.6505 (mtp180) REVERT: W 90 MET cc_start: 0.7483 (mmm) cc_final: 0.7129 (mmm) REVERT: W 101 VAL cc_start: 0.8951 (t) cc_final: 0.8736 (p) REVERT: W 108 ASN cc_start: 0.8641 (t0) cc_final: 0.8203 (t0) REVERT: W 126 LEU cc_start: 0.8682 (tp) cc_final: 0.8284 (tp) REVERT: X 26 ILE cc_start: 0.8674 (tp) cc_final: 0.8382 (tp) REVERT: X 35 ARG cc_start: 0.8203 (mtp85) cc_final: 0.7298 (mtp85) REVERT: X 55 ARG cc_start: 0.8169 (mtt180) cc_final: 0.7731 (mtp85) REVERT: X 58 LEU cc_start: 0.8628 (tp) cc_final: 0.8195 (tp) REVERT: X 67 ARG cc_start: 0.8458 (ttm110) cc_final: 0.8012 (ttm110) REVERT: X 71 THR cc_start: 0.9032 (m) cc_final: 0.8825 (p) REVERT: X 72 TYR cc_start: 0.8009 (m-80) cc_final: 0.7795 (m-80) REVERT: X 75 HIS cc_start: 0.7890 (t70) cc_final: 0.7120 (t70) REVERT: X 84 MET cc_start: 0.7731 (tpt) cc_final: 0.6892 (tpt) REVERT: X 88 TYR cc_start: 0.8228 (m-10) cc_final: 0.7260 (m-80) outliers start: 0 outliers final: 0 residues processed: 1855 average time/residue: 0.3024 time to fit residues: 877.6919 Evaluate side-chains 1627 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1627 time to evaluate : 1.666 ------------------------------------------------------------------------------- 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: 3.9990 chunk 197 optimal weight: 0.7980 chunk 388 optimal weight: 0.6980 chunk 455 optimal weight: 1.9990 chunk 215 optimal weight: 0.6980 chunk 20 optimal weight: 0.0970 chunk 132 optimal weight: 0.7980 chunk 261 optimal weight: 3.9990 chunk 248 optimal weight: 2.9990 chunk 207 optimal weight: 0.5980 chunk 470 optimal weight: 10.0000 overall best weight: 0.5778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A2162 HIS A2175 ASN ** C 194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 335 ASN E 348 HIS E 420 ASN G 115 ASN G 380 GLN G 408 GLN ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN H 251 ASN ** I 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 115 ASN I 241 HIS I 380 GLN I 393 HIS I 420 ASN Q 24 GLN R 47 GLN R 84 ASN X 64 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3590 r_free = 0.3590 target = 0.122186 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3227 r_free = 0.3227 target = 0.099550 restraints weight = 79620.699| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3277 r_free = 0.3277 target = 0.102773 restraints weight = 35693.969| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 54)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.104839 restraints weight = 20037.551| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3330 r_free = 0.3330 target = 0.106222 restraints weight = 13228.066| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 46)----------------| | r_work = 0.3344 r_free = 0.3344 target = 0.107161 restraints weight = 9884.656| |-----------------------------------------------------------------------------| r_work (final): 0.3405 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7401 moved from start: 0.1617 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 44474 Z= 0.143 Angle : 0.602 9.294 61121 Z= 0.320 Chirality : 0.044 0.293 6953 Planarity : 0.004 0.070 6933 Dihedral : 20.991 175.500 8098 Min Nonbonded Distance : 1.878 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 1.70 % Allowed : 9.31 % Favored : 88.99 % 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: 1.81 (0.12), residues: 4725 helix: 1.97 (0.11), residues: 2401 sheet: 0.67 (0.19), residues: 684 loop : 0.41 (0.15), residues: 1640 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG G 117 TYR 0.050 0.002 TYR S 57 PHE 0.022 0.001 PHE V 61 TRP 0.028 0.002 TRP A 712 HIS 0.007 0.001 HIS A 795 Details of bonding type rmsd/Z covalent geometry : bond 0.00282 / 0.14 (44466) covalent geometry : angle 0.60094 / 0.32 (61112) hydrogen bonds : bond 0.04541 / 3.08 ( 2167) hydrogen bonds : angle 4.04514 / 2.97 ( 5976) metal coordination : bond 0.01624 / 0.66 ( 8) metal coordination : angle 2.30973 / 1.21 ( 9) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1724 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 1654 time to evaluate : 1.570 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 227 LYS cc_start: 0.7664 (mttt) cc_final: 0.7324 (mttt) REVERT: A 229 LEU cc_start: 0.8082 (mt) cc_final: 0.7601 (mp) REVERT: A 608 THR cc_start: 0.8420 (t) cc_final: 0.8153 (p) REVERT: A 622 GLN cc_start: 0.8338 (mt0) cc_final: 0.7973 (mm-40) REVERT: A 632 MET cc_start: 0.7932 (mmm) cc_final: 0.7534 (mmm) REVERT: A 636 LYS cc_start: 0.8419 (mttt) cc_final: 0.8176 (mttt) REVERT: A 641 LEU cc_start: 0.8128 (tp) cc_final: 0.7880 (tt) REVERT: A 649 LYS cc_start: 0.7998 (mtmm) cc_final: 0.7783 (mttt) REVERT: A 653 THR cc_start: 0.8166 (m) cc_final: 0.7811 (p) REVERT: A 677 SER cc_start: 0.8722 (p) cc_final: 0.8517 (p) REVERT: A 680 LEU cc_start: 0.8492 (tp) cc_final: 0.8265 (tt) REVERT: A 696 LEU cc_start: 0.8399 (tp) cc_final: 0.8124 (tp) REVERT: A 704 GLU cc_start: 0.7741 (tp30) cc_final: 0.7378 (tp30) REVERT: A 732 HIS cc_start: 0.7756 (p90) cc_final: 0.6999 (p90) REVERT: A 733 GLN cc_start: 0.8371 (mm-40) cc_final: 0.8129 (mm-40) REVERT: A 738 LYS cc_start: 0.7315 (tptt) cc_final: 0.7085 (tptt) REVERT: A 747 GLU cc_start: 0.7403 (mp0) cc_final: 0.7175 (mp0) REVERT: A 754 PHE cc_start: 0.7614 (p90) cc_final: 0.6397 (p90) REVERT: A 759 TRP cc_start: 0.8475 (t60) cc_final: 0.7898 (t60) REVERT: A 760 GLN cc_start: 0.8072 (mt0) cc_final: 0.7522 (mm-40) REVERT: A 764 ASN cc_start: 0.8538 (m-40) cc_final: 0.8323 (m-40) REVERT: A 765 PHE cc_start: 0.8219 (m-80) cc_final: 0.7872 (m-80) REVERT: A 770 ARG cc_start: 0.7611 (mtt180) cc_final: 0.7205 (mtm180) REVERT: A 789 MET cc_start: 0.7367 (mmp) cc_final: 0.6956 (mmt) REVERT: A 811 LEU cc_start: 0.8362 (mt) cc_final: 0.8048 (mt) REVERT: A 823 GLU cc_start: 0.7448 (tt0) cc_final: 0.6947 (tt0) REVERT: A 825 LEU cc_start: 0.9068 (tp) cc_final: 0.8794 (tt) REVERT: A 831 LYS cc_start: 0.8017 (mtmt) cc_final: 0.7748 (mtmt) REVERT: A 836 PHE cc_start: 0.7880 (m-80) cc_final: 0.7570 (m-80) REVERT: A 842 LYS cc_start: 0.8667 (mtmm) cc_final: 0.8326 (mtpt) REVERT: A 863 LYS cc_start: 0.8220 (tptp) cc_final: 0.7460 (tptp) REVERT: A 866 ARG cc_start: 0.7748 (mtt180) cc_final: 0.7486 (mtm-85) REVERT: A 872 PHE cc_start: 0.8198 (m-80) cc_final: 0.7813 (m-10) REVERT: A 893 ILE cc_start: 0.8252 (mm) cc_final: 0.8011 (mm) REVERT: A 898 ARG cc_start: 0.8218 (mtp180) cc_final: 0.7629 (mtp85) REVERT: A 899 LYS cc_start: 0.8628 (mtmt) cc_final: 0.8058 (mtmt) REVERT: A 902 ASN cc_start: 0.7614 (m-40) cc_final: 0.7030 (m-40) REVERT: A 924 SER cc_start: 0.8059 (t) cc_final: 0.7640 (p) REVERT: A 933 THR cc_start: 0.8499 (m) cc_final: 0.8267 (t) REVERT: A 952 GLU cc_start: 0.7766 (mm-30) cc_final: 0.7432 (mm-30) REVERT: A 971 ARG cc_start: 0.8132 (mtp85) cc_final: 0.7200 (mtt90) REVERT: A 1884 PHE cc_start: 0.6662 (m-80) cc_final: 0.6124 (m-10) REVERT: A 1902 GLU cc_start: 0.7498 (tp30) cc_final: 0.7184 (tp30) REVERT: A 1907 LEU cc_start: 0.8206 (mt) cc_final: 0.7928 (mm) REVERT: A 1924 ASP cc_start: 0.7688 (m-30) cc_final: 0.7447 (m-30) REVERT: A 1952 THR cc_start: 0.8006 (p) cc_final: 0.7757 (t) REVERT: A 1964 GLN cc_start: 0.8450 (mt0) cc_final: 0.7774 (mt0) REVERT: A 1974 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7289 (mm-30) REVERT: A 2001 PRO cc_start: 0.8580 (Cg_exo) cc_final: 0.8315 (Cg_endo) REVERT: A 2010 LEU cc_start: 0.8267 (tp) cc_final: 0.7984 (tp) REVERT: A 2014 LEU cc_start: 0.8034 (mt) cc_final: 0.7550 (mm) REVERT: A 2015 TRP cc_start: 0.8183 (m100) cc_final: 0.7973 (m100) REVERT: A 2022 HIS cc_start: 0.6438 (t70) cc_final: 0.5975 (t70) REVERT: A 2046 GLN cc_start: 0.7802 (mt0) cc_final: 0.7595 (mt0) REVERT: A 2053 ARG cc_start: 0.8032 (ttm170) cc_final: 0.7797 (ttm-80) REVERT: A 2058 GLU cc_start: 0.7631 (mt-10) cc_final: 0.7234 (mt-10) REVERT: A 2066 THR cc_start: 0.8455 (t) cc_final: 0.8179 (p) REVERT: A 2072 LEU cc_start: 0.8543 (mt) cc_final: 0.7797 (mt) REVERT: A 2076 GLU cc_start: 0.7462 (mt-10) cc_final: 0.6514 (mm-30) REVERT: A 2089 LEU cc_start: 0.8277 (tt) cc_final: 0.7772 (pp) REVERT: A 2104 ARG cc_start: 0.8117 (ttp80) cc_final: 0.7834 (ttp80) REVERT: A 2105 PHE cc_start: 0.8678 (t80) cc_final: 0.8416 (t80) REVERT: A 2114 PHE cc_start: 0.7612 (t80) cc_final: 0.7212 (t80) REVERT: A 2127 LEU cc_start: 0.8022 (mt) cc_final: 0.7739 (mm) REVERT: A 2131 ASP cc_start: 0.7897 (p0) cc_final: 0.7574 (p0) REVERT: A 2136 TYR cc_start: 0.7893 (t80) cc_final: 0.7593 (t80) REVERT: A 2139 ASP cc_start: 0.6882 (t0) cc_final: 0.6289 (t0) REVERT: A 2174 GLU cc_start: 0.7286 (mt-10) cc_final: 0.6940 (mt-10) REVERT: A 2177 LEU cc_start: 0.8629 (tp) cc_final: 0.8280 (tp) REVERT: A 2178 LYS cc_start: 0.8137 (ttmt) cc_final: 0.7490 (mtpp) REVERT: A 2179 LYS cc_start: 0.8352 (tppp) cc_final: 0.7935 (tppp) REVERT: A 2182 GLN cc_start: 0.8093 (mt0) cc_final: 0.7855 (mt0) REVERT: B 187 LEU cc_start: 0.7447 (tp) cc_final: 0.5446 (tp) REVERT: B 190 TYR cc_start: 0.7773 (t80) cc_final: 0.7472 (t80) REVERT: C 12 ASN cc_start: 0.7146 (m-40) cc_final: 0.6710 (m-40) REVERT: C 49 LYS cc_start: 0.8186 (mttt) cc_final: 0.7919 (ptpp) REVERT: C 56 TYR cc_start: 0.7598 (m-80) cc_final: 0.7097 (m-80) REVERT: C 71 GLN cc_start: 0.7809 (tp40) cc_final: 0.6999 (tp40) REVERT: C 75 TRP cc_start: 0.8529 (m-10) cc_final: 0.7784 (m-10) REVERT: C 105 ILE cc_start: 0.8049 (mt) cc_final: 0.7747 (mm) REVERT: C 107 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7758 (mm-30) REVERT: C 115 GLU cc_start: 0.7383 (mt-10) cc_final: 0.7112 (mp0) REVERT: C 142 GLU cc_start: 0.6928 (mm-30) cc_final: 0.6708 (mp0) REVERT: C 156 HIS cc_start: 0.8535 (m90) cc_final: 0.7846 (m-70) REVERT: C 173 ILE cc_start: 0.8191 (mt) cc_final: 0.7927 (mp) REVERT: C 184 LEU cc_start: 0.8485 (tp) cc_final: 0.8087 (tt) REVERT: C 187 ILE cc_start: 0.8836 (mt) cc_final: 0.8539 (mm) REVERT: C 190 TYR cc_start: 0.8081 (t80) cc_final: 0.7651 (t80) REVERT: C 204 GLN cc_start: 0.8375 (tp40) cc_final: 0.7957 (mm-40) REVERT: C 208 ASP cc_start: 0.7329 (m-30) cc_final: 0.7063 (m-30) REVERT: C 221 ASP cc_start: 0.7905 (m-30) cc_final: 0.7281 (t0) REVERT: C 225 LEU cc_start: 0.7975 (mt) cc_final: 0.7752 (mt) REVERT: C 279 GLU cc_start: 0.7291 (tp30) cc_final: 0.6849 (tp30) REVERT: C 296 GLU cc_start: 0.7173 (mm-30) cc_final: 0.6498 (tp30) REVERT: C 302 ILE cc_start: 0.8761 (mt) cc_final: 0.8298 (tt) REVERT: C 303 GLN cc_start: 0.7958 (mt0) cc_final: 0.7689 (mt0) REVERT: C 309 MET cc_start: 0.7502 (mtt) cc_final: 0.6435 (mpp) REVERT: C 313 PHE cc_start: 0.7882 (m-80) cc_final: 0.7662 (m-10) REVERT: C 338 ARG cc_start: 0.8241 (tpm170) cc_final: 0.7792 (tpm170) REVERT: C 358 TYR cc_start: 0.7778 (t80) cc_final: 0.7453 (t80) REVERT: C 361 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7620 (mm-30) REVERT: D 84 PHE cc_start: 0.7865 (t80) cc_final: 0.7594 (t80) REVERT: D 101 TYR cc_start: 0.8383 (t80) cc_final: 0.8089 (t80) REVERT: D 145 GLN cc_start: 0.8001 (mt0) cc_final: 0.7662 (mt0) REVERT: D 148 ARG cc_start: 0.8597 (mtt180) cc_final: 0.8059 (mtt180) REVERT: E 13 GLN cc_start: 0.6847 (tp40) cc_final: 0.6447 (tp40) REVERT: E 15 ILE cc_start: 0.8599 (mm) cc_final: 0.8285 (mt) REVERT: E 17 SER cc_start: 0.7955 (m) cc_final: 0.7454 (t) REVERT: E 54 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7288 (mm-30) REVERT: E 60 LYS cc_start: 0.8056 (mtpp) cc_final: 0.7526 (ttmm) REVERT: E 61 MET cc_start: 0.7399 (mmm) cc_final: 0.6916 (mmm) REVERT: E 93 PHE cc_start: 0.8077 (t80) cc_final: 0.7858 (t80) REVERT: E 113 MET cc_start: 0.7660 (tpt) cc_final: 0.7411 (tpp) REVERT: E 118 ARG cc_start: 0.7606 (mtm-85) cc_final: 0.7285 (mtm-85) REVERT: E 127 THR cc_start: 0.8327 (m) cc_final: 0.7925 (p) REVERT: E 134 GLU cc_start: 0.7441 (tt0) cc_final: 0.6978 (tt0) REVERT: E 158 ILE cc_start: 0.8727 (mt) cc_final: 0.8395 (tp) REVERT: E 168 LYS cc_start: 0.8032 (ttmt) cc_final: 0.7529 (ttmt) REVERT: E 176 ILE cc_start: 0.8089 (mt) cc_final: 0.7750 (mt) REVERT: E 179 SER cc_start: 0.8155 (m) cc_final: 0.7297 (p) REVERT: E 181 GLN cc_start: 0.7692 (mt0) cc_final: 0.7339 (mt0) REVERT: E 186 GLU cc_start: 0.6994 (mt-10) cc_final: 0.6732 (mt-10) REVERT: E 192 TYR cc_start: 0.7861 (t80) cc_final: 0.7531 (t80) REVERT: E 200 VAL cc_start: 0.8388 (t) cc_final: 0.7886 (p) REVERT: E 202 ARG cc_start: 0.7729 (ttt-90) cc_final: 0.7138 (ttt90) REVERT: E 219 GLU cc_start: 0.7408 (pt0) cc_final: 0.7164 (pt0) REVERT: E 230 LYS cc_start: 0.8194 (mttt) cc_final: 0.7621 (mttm) REVERT: E 244 ASP cc_start: 0.7665 (m-30) cc_final: 0.7189 (m-30) REVERT: E 260 MET cc_start: 0.7703 (mmm) cc_final: 0.7411 (mmm) REVERT: E 265 LYS cc_start: 0.7575 (mtmm) cc_final: 0.7183 (mtmm) REVERT: E 281 LYS cc_start: 0.7912 (mttt) cc_final: 0.7698 (mttt) REVERT: E 284 ASN cc_start: 0.7598 (m-40) cc_final: 0.6690 (m-40) REVERT: E 285 LYS cc_start: 0.8192 (ttmm) cc_final: 0.7803 (ttmm) REVERT: E 286 TYR cc_start: 0.8088 (m-10) cc_final: 0.7773 (m-10) REVERT: E 288 ASP cc_start: 0.7595 (m-30) cc_final: 0.7353 (m-30) REVERT: E 331 SER cc_start: 0.8713 (t) cc_final: 0.8314 (p) REVERT: E 359 MET cc_start: 0.7489 (mtm) cc_final: 0.7247 (mtp) REVERT: E 362 ARG cc_start: 0.7735 (ttt-90) cc_final: 0.7478 (tmm-80) REVERT: E 371 MET cc_start: 0.8139 (mtt) cc_final: 0.7837 (mtp) REVERT: E 388 GLU cc_start: 0.7587 (tp30) cc_final: 0.6818 (tp30) REVERT: E 392 ASN cc_start: 0.8314 (m-40) cc_final: 0.7999 (m110) REVERT: E 427 LYS cc_start: 0.7976 (ttpp) cc_final: 0.7626 (tttm) REVERT: E 431 GLU cc_start: 0.7653 (mt-10) cc_final: 0.7099 (mm-30) REVERT: E 441 LYS cc_start: 0.8194 (mttt) cc_final: 0.7950 (mttt) REVERT: F 38 GLU cc_start: 0.7575 (mm-30) cc_final: 0.7350 (mm-30) REVERT: F 46 MET cc_start: 0.7307 (mmt) cc_final: 0.7053 (mmt) REVERT: F 88 MET cc_start: 0.7566 (mmp) cc_final: 0.7056 (mmm) REVERT: F 117 GLU cc_start: 0.7377 (tp30) cc_final: 0.6799 (tp30) REVERT: F 120 THR cc_start: 0.7999 (m) cc_final: 0.7705 (p) REVERT: F 126 SER cc_start: 0.8582 (m) cc_final: 0.7787 (p) REVERT: F 133 GLU cc_start: 0.7064 (pt0) cc_final: 0.6474 (pt0) REVERT: F 139 GLU cc_start: 0.7064 (tt0) cc_final: 0.6736 (tt0) REVERT: F 147 ILE cc_start: 0.8244 (mt) cc_final: 0.7904 (mm) REVERT: F 160 LYS cc_start: 0.7827 (ttpt) cc_final: 0.7245 (ttpt) REVERT: F 167 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7480 (mp0) REVERT: F 168 MET cc_start: 0.7510 (mtp) cc_final: 0.7149 (mtp) REVERT: F 171 ILE cc_start: 0.8166 (mt) cc_final: 0.7636 (pt) REVERT: F 172 TYR cc_start: 0.8418 (m-80) cc_final: 0.8105 (m-80) REVERT: F 184 LYS cc_start: 0.8042 (mmtm) cc_final: 0.7526 (mmtm) REVERT: F 188 GLN cc_start: 0.7783 (mt0) cc_final: 0.7476 (mt0) REVERT: F 191 ASP cc_start: 0.7399 (m-30) cc_final: 0.7057 (m-30) REVERT: F 192 VAL cc_start: 0.8100 (t) cc_final: 0.7656 (p) REVERT: F 195 ILE cc_start: 0.8396 (mt) cc_final: 0.8122 (mm) REVERT: F 232 LEU cc_start: 0.8736 (mt) cc_final: 0.8488 (mt) REVERT: F 248 ASP cc_start: 0.7289 (m-30) cc_final: 0.6947 (m-30) REVERT: F 264 ASP cc_start: 0.7594 (t0) cc_final: 0.7326 (t0) REVERT: F 269 LYS cc_start: 0.8257 (mmtp) cc_final: 0.7813 (mtpp) REVERT: F 280 VAL cc_start: 0.8470 (t) cc_final: 0.8269 (m) REVERT: F 282 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7122 (mt-10) REVERT: F 285 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7230 (mt-10) REVERT: F 292 ILE cc_start: 0.8683 (mt) cc_final: 0.8402 (mt) REVERT: F 323 VAL cc_start: 0.8466 (t) cc_final: 0.8041 (p) REVERT: F 328 THR cc_start: 0.8378 (t) cc_final: 0.8029 (m) REVERT: F 368 LYS cc_start: 0.8330 (ttmt) cc_final: 0.8007 (ttmm) REVERT: F 371 LEU cc_start: 0.8035 (mt) cc_final: 0.7275 (mm) REVERT: F 375 CYS cc_start: 0.8251 (m) cc_final: 0.7815 (m) REVERT: F 378 GLU cc_start: 0.7401 (mm-30) cc_final: 0.7043 (tp30) REVERT: F 404 GLN cc_start: 0.8191 (mt0) cc_final: 0.7847 (mt0) REVERT: F 419 THR cc_start: 0.8354 (p) cc_final: 0.7805 (t) REVERT: F 422 GLN cc_start: 0.7115 (mm-40) cc_final: 0.6867 (mm110) REVERT: F 427 LYS cc_start: 0.7897 (mmtt) cc_final: 0.7537 (mmtt) REVERT: G 13 GLN cc_start: 0.6879 (tm-30) cc_final: 0.6661 (tm-30) REVERT: G 21 VAL cc_start: 0.8635 (t) cc_final: 0.8279 (m) REVERT: G 22 LYS cc_start: 0.8409 (mmtm) cc_final: 0.8009 (mmtt) REVERT: G 37 SER cc_start: 0.8694 (m) cc_final: 0.7874 (t) REVERT: G 54 GLU cc_start: 0.7268 (mm-30) cc_final: 0.7054 (mm-30) REVERT: G 60 LYS cc_start: 0.8314 (ptmt) cc_final: 0.7789 (ptpp) REVERT: G 66 VAL cc_start: 0.8647 (t) cc_final: 0.8335 (m) REVERT: G 81 LEU cc_start: 0.8078 (mt) cc_final: 0.7803 (mm) REVERT: G 86 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7533 (mm-30) REVERT: G 90 LYS cc_start: 0.8204 (tttt) cc_final: 0.7878 (tttt) REVERT: G 96 MET cc_start: 0.7278 (ttt) cc_final: 0.7017 (ttp) REVERT: G 105 GLU cc_start: 0.6993 (mt-10) cc_final: 0.6724 (mt-10) REVERT: G 122 LEU cc_start: 0.8385 (tt) cc_final: 0.8176 (tp) REVERT: G 123 ARG cc_start: 0.7692 (ttm170) cc_final: 0.7440 (ttm-80) REVERT: G 126 GLU cc_start: 0.7373 (mt-10) cc_final: 0.6492 (mt-10) REVERT: G 128 LYS cc_start: 0.8267 (tttt) cc_final: 0.8051 (ttmt) REVERT: G 132 GLU cc_start: 0.6924 (mt-10) cc_final: 0.6713 (mt-10) REVERT: G 138 LEU cc_start: 0.8507 (tp) cc_final: 0.8216 (mp) REVERT: G 142 GLU cc_start: 0.7011 (mt-10) cc_final: 0.6207 (mt-10) REVERT: G 152 LYS cc_start: 0.7494 (mttm) cc_final: 0.6396 (mtmt) REVERT: G 155 SER cc_start: 0.7940 (p) cc_final: 0.7407 (t) REVERT: G 159 ILE cc_start: 0.7964 (mt) cc_final: 0.7754 (mm) REVERT: G 161 LEU cc_start: 0.7883 (mt) cc_final: 0.7553 (mp) REVERT: G 162 LYS cc_start: 0.8105 (ttmt) cc_final: 0.7538 (ttpp) REVERT: G 165 LYS cc_start: 0.7960 (pttp) cc_final: 0.7413 (pttp) REVERT: G 168 LYS cc_start: 0.7422 (tptm) cc_final: 0.7195 (tptt) REVERT: G 170 LEU cc_start: 0.8100 (mt) cc_final: 0.7891 (mm) REVERT: G 173 ASP cc_start: 0.8223 (t70) cc_final: 0.7888 (t70) REVERT: G 182 LYS cc_start: 0.8398 (mtpp) cc_final: 0.7890 (mtpp) REVERT: G 183 GLU cc_start: 0.7796 (mm-30) cc_final: 0.7438 (mm-30) REVERT: G 201 LYS cc_start: 0.7842 (mmtm) cc_final: 0.7542 (mmtm) REVERT: G 207 ASP cc_start: 0.7631 (p0) cc_final: 0.7293 (p0) REVERT: G 221 VAL cc_start: 0.8203 (m) cc_final: 0.7643 (p) REVERT: G 230 LYS cc_start: 0.7502 (mmmt) cc_final: 0.7101 (mttp) REVERT: G 237 ASP cc_start: 0.7547 (m-30) cc_final: 0.7235 (m-30) REVERT: G 242 ASP cc_start: 0.7099 (m-30) cc_final: 0.6654 (m-30) REVERT: G 247 ASN cc_start: 0.8220 (m-40) cc_final: 0.7964 (m110) REVERT: G 249 ARG cc_start: 0.7134 (ttt-90) cc_final: 0.6663 (ttt-90) REVERT: G 259 MET cc_start: 0.7343 (mmt) cc_final: 0.7122 (mmt) REVERT: G 264 MET cc_start: 0.7424 (mmm) cc_final: 0.7073 (mmm) REVERT: G 265 LYS cc_start: 0.8691 (ttpt) cc_final: 0.8304 (ttpp) REVERT: G 266 PRO cc_start: 0.8388 (Cg_endo) cc_final: 0.7884 (Cg_exo) REVERT: G 268 LYS cc_start: 0.8342 (mttt) cc_final: 0.8110 (mtmm) REVERT: G 279 ILE cc_start: 0.8287 (mm) cc_final: 0.8027 (mt) REVERT: G 281 LYS cc_start: 0.8268 (mtpp) cc_final: 0.7822 (ttmm) REVERT: G 284 ASN cc_start: 0.7949 (m-40) cc_final: 0.7359 (m-40) REVERT: G 285 LYS cc_start: 0.8275 (ttpp) cc_final: 0.8055 (ttpp) REVERT: G 286 TYR cc_start: 0.8594 (m-10) cc_final: 0.8070 (m-80) REVERT: G 288 ASP cc_start: 0.7174 (m-30) cc_final: 0.6848 (m-30) REVERT: G 293 GLU cc_start: 0.7299 (tt0) cc_final: 0.6958 (tt0) REVERT: G 302 ASP cc_start: 0.7811 (t0) cc_final: 0.7500 (t0) REVERT: G 303 GLU cc_start: 0.7276 (mm-30) cc_final: 0.7032 (mm-30) REVERT: G 323 ILE cc_start: 0.8489 (mt) cc_final: 0.8273 (mt) REVERT: G 346 SER cc_start: 0.8049 (m) cc_final: 0.7637 (p) REVERT: G 356 ASP cc_start: 0.7307 (t0) cc_final: 0.6703 (t0) REVERT: G 370 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7714 (mt-10) REVERT: G 382 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7382 (mt-10) REVERT: G 389 GLU cc_start: 0.7508 (pt0) cc_final: 0.7290 (pt0) REVERT: G 392 ASN cc_start: 0.8334 (m-40) cc_final: 0.7927 (m110) REVERT: G 407 VAL cc_start: 0.8201 (m) cc_final: 0.7924 (p) REVERT: G 420 ASN cc_start: 0.7734 (t0) cc_final: 0.7480 (t0) REVERT: G 422 LYS cc_start: 0.7524 (mttp) cc_final: 0.7321 (mttp) REVERT: G 431 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7261 (mt-10) REVERT: G 432 GLU cc_start: 0.7362 (tt0) cc_final: 0.6953 (tt0) REVERT: G 435 GLU cc_start: 0.7732 (mt-10) cc_final: 0.7450 (mt-10) REVERT: G 439 ASP cc_start: 0.8045 (p0) cc_final: 0.7835 (p0) REVERT: G 441 LYS cc_start: 0.8312 (mttt) cc_final: 0.7799 (mtpp) REVERT: G 455 MET cc_start: 0.4081 (mmm) cc_final: 0.3836 (mmm) REVERT: H 18 ARG cc_start: 0.7529 (mtp85) cc_final: 0.7229 (mtp85) REVERT: H 38 GLU cc_start: 0.7732 (mm-30) cc_final: 0.7243 (mm-30) REVERT: H 67 LYS cc_start: 0.8314 (mttt) cc_final: 0.7930 (mttt) REVERT: H 92 GLN cc_start: 0.8352 (mm-40) cc_final: 0.8049 (mm110) REVERT: H 111 LEU cc_start: 0.8780 (mp) cc_final: 0.8578 (mt) REVERT: H 133 GLU cc_start: 0.7288 (tt0) cc_final: 0.6852 (tt0) REVERT: H 144 GLU cc_start: 0.6767 (mm-30) cc_final: 0.6097 (mm-30) REVERT: H 160 LYS cc_start: 0.8049 (mttt) cc_final: 0.7470 (mttt) REVERT: H 164 LYS cc_start: 0.8078 (pttt) cc_final: 0.7821 (pttt) REVERT: H 168 MET cc_start: 0.7216 (ttm) cc_final: 0.6755 (ttm) REVERT: H 169 GLU cc_start: 0.7432 (tt0) cc_final: 0.6450 (tt0) REVERT: H 171 ILE cc_start: 0.8192 (tt) cc_final: 0.7931 (tp) REVERT: H 172 TYR cc_start: 0.8356 (m-10) cc_final: 0.8116 (m-10) REVERT: H 178 MET cc_start: 0.8197 (tpp) cc_final: 0.7388 (tpp) REVERT: H 182 LEU cc_start: 0.8818 (mt) cc_final: 0.8253 (mt) REVERT: H 186 LYS cc_start: 0.8336 (ttpt) cc_final: 0.7962 (ttpt) REVERT: H 202 ILE cc_start: 0.7927 (mt) cc_final: 0.7483 (pt) REVERT: H 204 LYS cc_start: 0.8250 (mtpt) cc_final: 0.7970 (mtpt) REVERT: H 205 LEU cc_start: 0.8265 (mt) cc_final: 0.8017 (mt) REVERT: H 221 GLN cc_start: 0.7415 (mt0) cc_final: 0.7185 (mt0) REVERT: H 232 LEU cc_start: 0.7717 (OUTLIER) cc_final: 0.7309 (tp) REVERT: H 234 LYS cc_start: 0.8317 (mttm) cc_final: 0.7952 (mttp) REVERT: H 235 ARG cc_start: 0.7368 (mtt180) cc_final: 0.6381 (mtt180) REVERT: H 236 LYS cc_start: 0.8272 (ttmt) cc_final: 0.7811 (ptmm) REVERT: H 238 VAL cc_start: 0.8196 (t) cc_final: 0.7957 (p) REVERT: H 255 GLN cc_start: 0.7890 (mm110) cc_final: 0.7604 (mm110) REVERT: H 267 GLU cc_start: 0.6677 (mt-10) cc_final: 0.6168 (mt-10) REVERT: H 271 GLU cc_start: 0.7687 (mp0) cc_final: 0.7451 (mp0) REVERT: H 279 LYS cc_start: 0.8338 (tppt) cc_final: 0.8039 (mmmm) REVERT: H 282 GLU cc_start: 0.7816 (tt0) cc_final: 0.7591 (tt0) REVERT: H 288 LYS cc_start: 0.8156 (mtmt) cc_final: 0.7689 (mtmm) REVERT: H 303 MET cc_start: 0.7823 (mmp) cc_final: 0.7422 (mmm) REVERT: H 332 ILE cc_start: 0.8604 (mt) cc_final: 0.8182 (tt) REVERT: H 340 TYR cc_start: 0.7935 (m-80) cc_final: 0.7697 (m-10) REVERT: H 348 ILE cc_start: 0.8009 (tp) cc_final: 0.7251 (mp) REVERT: H 349 ASP cc_start: 0.7400 (p0) cc_final: 0.6978 (p0) REVERT: H 352 ASP cc_start: 0.7569 (m-30) cc_final: 0.7259 (m-30) REVERT: H 358 SER cc_start: 0.8842 (m) cc_final: 0.8337 (p) REVERT: H 366 ASP cc_start: 0.7455 (m-30) cc_final: 0.7069 (m-30) REVERT: H 368 LYS cc_start: 0.8560 (ttmt) cc_final: 0.8235 (ttpt) REVERT: H 396 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6951 (mp0) REVERT: H 404 GLN cc_start: 0.8122 (mt0) cc_final: 0.7805 (mt0) REVERT: H 415 LYS cc_start: 0.8735 (tptt) cc_final: 0.8416 (tppp) REVERT: H 417 LYS cc_start: 0.8645 (mtmt) cc_final: 0.8252 (mtmt) REVERT: H 422 GLN cc_start: 0.8017 (mm-40) cc_final: 0.7435 (mm-40) REVERT: H 441 GLN cc_start: 0.7550 (mt0) cc_final: 0.7229 (mt0) REVERT: H 443 MET cc_start: 0.7786 (ttm) cc_final: 0.7432 (ttt) REVERT: H 447 GLN cc_start: 0.6793 (tt0) cc_final: 0.6592 (tt0) REVERT: I 19 SER cc_start: 0.8694 (m) cc_final: 0.8396 (m) REVERT: I 34 GLN cc_start: 0.7537 (tm-30) cc_final: 0.7221 (tm-30) REVERT: I 43 GLU cc_start: 0.7720 (mp0) cc_final: 0.6735 (mp0) REVERT: I 44 ASN cc_start: 0.7900 (t0) cc_final: 0.7522 (t0) REVERT: I 47 GLU cc_start: 0.7422 (mt-10) cc_final: 0.7110 (mt-10) REVERT: I 61 MET cc_start: 0.7783 (mmm) cc_final: 0.7449 (mmm) REVERT: I 86 GLU cc_start: 0.8008 (mm-30) cc_final: 0.7805 (tp30) REVERT: I 89 SER cc_start: 0.7820 (m) cc_final: 0.7522 (p) REVERT: I 90 LYS cc_start: 0.8032 (pttt) cc_final: 0.7743 (pttt) REVERT: I 106 ILE cc_start: 0.8862 (pt) cc_final: 0.8501 (pt) REVERT: I 110 GLU cc_start: 0.7863 (tp30) cc_final: 0.7274 (tp30) REVERT: I 118 ARG cc_start: 0.7526 (mtt180) cc_final: 0.7288 (mtt180) REVERT: I 124 ILE cc_start: 0.8689 (mt) cc_final: 0.8324 (tp) REVERT: I 125 LYS cc_start: 0.8199 (ttpp) cc_final: 0.7923 (ttpt) REVERT: I 128 LYS cc_start: 0.8094 (mmmt) cc_final: 0.7836 (mmmm) REVERT: I 132 GLU cc_start: 0.7132 (tt0) cc_final: 0.6899 (tt0) REVERT: I 138 LEU cc_start: 0.8285 (tp) cc_final: 0.8028 (tt) REVERT: I 139 THR cc_start: 0.8454 (m) cc_final: 0.7840 (p) REVERT: I 161 LEU cc_start: 0.8537 (mt) cc_final: 0.8241 (mm) REVERT: I 165 LYS cc_start: 0.8477 (mttm) cc_final: 0.8194 (ttmm) REVERT: I 171 LYS cc_start: 0.8610 (ttmt) cc_final: 0.8235 (tttp) REVERT: I 179 SER cc_start: 0.8283 (m) cc_final: 0.7862 (t) REVERT: I 184 ARG cc_start: 0.7421 (mtt180) cc_final: 0.7062 (mtt180) REVERT: I 201 LYS cc_start: 0.8210 (ttmt) cc_final: 0.7460 (ttmt) REVERT: I 207 ASP cc_start: 0.7783 (p0) cc_final: 0.7554 (p0) REVERT: I 216 GLU cc_start: 0.7345 (tt0) cc_final: 0.7006 (tt0) REVERT: I 219 GLU cc_start: 0.7388 (tp30) cc_final: 0.6858 (tp30) REVERT: I 230 LYS cc_start: 0.8082 (mttp) cc_final: 0.7357 (mttp) REVERT: I 231 LYS cc_start: 0.8233 (mttt) cc_final: 0.7927 (mtpp) REVERT: I 249 ARG cc_start: 0.6813 (mtp85) cc_final: 0.6591 (mtp85) REVERT: I 256 ILE cc_start: 0.8375 (tp) cc_final: 0.7882 (mp) REVERT: I 260 MET cc_start: 0.7269 (mtp) cc_final: 0.6804 (mtp) REVERT: I 274 LYS cc_start: 0.8348 (tptt) cc_final: 0.7875 (tptt) REVERT: I 285 LYS cc_start: 0.8127 (tttp) cc_final: 0.7924 (tttp) REVERT: I 286 TYR cc_start: 0.8140 (m-10) cc_final: 0.7835 (m-80) REVERT: I 305 HIS cc_start: 0.8500 (p90) cc_final: 0.8299 (p-80) REVERT: I 314 TYR cc_start: 0.8641 (t80) cc_final: 0.8407 (t80) REVERT: I 339 ARG cc_start: 0.7850 (mmm-85) cc_final: 0.7568 (mmm-85) REVERT: I 353 ASP cc_start: 0.7270 (m-30) cc_final: 0.6550 (m-30) REVERT: I 362 ARG cc_start: 0.8119 (ttp80) cc_final: 0.7762 (ttp80) REVERT: I 372 LYS cc_start: 0.8688 (mtpt) cc_final: 0.8415 (mtpt) REVERT: I 392 ASN cc_start: 0.8693 (m-40) cc_final: 0.8391 (m110) REVERT: I 415 LEU cc_start: 0.7921 (mt) cc_final: 0.7610 (mm) REVERT: I 427 LYS cc_start: 0.8476 (tttt) cc_final: 0.8036 (tttt) REVERT: I 432 GLU cc_start: 0.7510 (tt0) cc_final: 0.7141 (tt0) REVERT: I 435 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7376 (mm-30) REVERT: I 441 LYS cc_start: 0.8209 (mttm) cc_final: 0.7917 (mttm) REVERT: J 17 THR cc_start: 0.8348 (m) cc_final: 0.7836 (t) REVERT: J 20 GLU cc_start: 0.7531 (mt-10) cc_final: 0.7318 (mt-10) REVERT: J 22 ILE cc_start: 0.8397 (mt) cc_final: 0.7935 (mt) REVERT: J 61 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7569 (tp30) REVERT: J 62 MET cc_start: 0.7661 (ttt) cc_final: 0.7399 (ttp) REVERT: J 67 LYS cc_start: 0.7988 (mttp) cc_final: 0.7782 (mttp) REVERT: J 83 LYS cc_start: 0.8220 (mtmm) cc_final: 0.7804 (mtmm) REVERT: J 98 THR cc_start: 0.8153 (m) cc_final: 0.7912 (t) REVERT: J 115 LYS cc_start: 0.8005 (mtmt) cc_final: 0.7714 (mtmm) REVERT: J 120 THR cc_start: 0.8136 (m) cc_final: 0.7912 (p) REVERT: J 129 VAL cc_start: 0.8542 (t) cc_final: 0.8114 (m) REVERT: J 139 GLU cc_start: 0.6639 (tt0) cc_final: 0.6405 (tt0) REVERT: J 160 LYS cc_start: 0.7631 (mmtm) cc_final: 0.7245 (mmtm) REVERT: J 171 ILE cc_start: 0.7893 (tt) cc_final: 0.7467 (tp) REVERT: J 180 GLU cc_start: 0.7721 (mt-10) cc_final: 0.7358 (mt-10) REVERT: J 183 THR cc_start: 0.7948 (m) cc_final: 0.7677 (p) REVERT: J 184 LYS cc_start: 0.7882 (mttp) cc_final: 0.7598 (mttp) REVERT: J 194 THR cc_start: 0.7723 (t) cc_final: 0.7387 (p) REVERT: J 231 GLU cc_start: 0.6824 (mm-30) cc_final: 0.6280 (mm-30) REVERT: J 234 LYS cc_start: 0.8118 (mtpt) cc_final: 0.7647 (mtpp) REVERT: J 270 SER cc_start: 0.8068 (p) cc_final: 0.7790 (t) REVERT: J 274 GLU cc_start: 0.7220 (mm-30) cc_final: 0.6842 (mm-30) REVERT: J 299 ASP cc_start: 0.7293 (t0) cc_final: 0.6428 (t0) REVERT: J 300 GLU cc_start: 0.7398 (mp0) cc_final: 0.6459 (mp0) REVERT: J 305 ASP cc_start: 0.7739 (p0) cc_final: 0.7499 (p0) REVERT: J 317 GLU cc_start: 0.7387 (mt-10) cc_final: 0.7160 (mt-10) REVERT: J 326 MET cc_start: 0.8286 (mtm) cc_final: 0.8026 (mtm) REVERT: J 348 ILE cc_start: 0.8101 (tp) cc_final: 0.7811 (mm) REVERT: J 358 SER cc_start: 0.8898 (m) cc_final: 0.8478 (p) REVERT: J 362 TYR cc_start: 0.8155 (m-80) cc_final: 0.7860 (m-80) REVERT: J 365 LYS cc_start: 0.7555 (ttpp) cc_final: 0.7216 (ttpp) REVERT: J 366 ASP cc_start: 0.7662 (m-30) cc_final: 0.7090 (m-30) REVERT: J 376 GLU cc_start: 0.7462 (tt0) cc_final: 0.7217 (tt0) REVERT: J 384 GLU cc_start: 0.6995 (mm-30) cc_final: 0.6653 (mm-30) REVERT: J 395 LEU cc_start: 0.8762 (mt) cc_final: 0.8516 (mp) REVERT: J 414 ARG cc_start: 0.7509 (mtp-110) cc_final: 0.7218 (mtp-110) REVERT: J 417 LYS cc_start: 0.8311 (mmtm) cc_final: 0.7985 (mmtm) REVERT: J 447 GLN cc_start: 0.7126 (pt0) cc_final: 0.6864 (pt0) REVERT: Q 23 LEU cc_start: 0.7597 (mt) cc_final: 0.7212 (mt) REVERT: Q 24 GLN cc_start: 0.8457 (mm110) cc_final: 0.8190 (mm110) REVERT: Q 29 ARG cc_start: 0.7769 (ttm170) cc_final: 0.6893 (ttm170) REVERT: Q 32 ARG cc_start: 0.7615 (ttp80) cc_final: 0.7228 (ttp80) REVERT: Q 33 LEU cc_start: 0.8736 (mt) cc_final: 0.8451 (mt) REVERT: Q 50 TYR cc_start: 0.8050 (t80) cc_final: 0.7614 (t80) REVERT: Q 55 LEU cc_start: 0.8646 (mt) cc_final: 0.8393 (mt) REVERT: Q 63 LEU cc_start: 0.8678 (mt) cc_final: 0.8429 (mt) REVERT: Q 79 ILE cc_start: 0.7599 (pt) cc_final: 0.6575 (pt) REVERT: Q 81 ARG cc_start: 0.7841 (tpt170) cc_final: 0.6958 (tpt170) REVERT: Q 82 HIS cc_start: 0.8011 (m170) cc_final: 0.7672 (m90) REVERT: Q 83 LEU cc_start: 0.8611 (mt) cc_final: 0.8399 (mt) REVERT: Q 84 GLN cc_start: 0.8539 (tp40) cc_final: 0.8184 (tp40) REVERT: Q 93 LEU cc_start: 0.8513 (mt) cc_final: 0.8290 (mt) REVERT: Q 96 LEU cc_start: 0.8726 (tp) cc_final: 0.8419 (tp) REVERT: Q 97 LEU cc_start: 0.8555 (mt) cc_final: 0.8259 (mt) REVERT: Q 101 THR cc_start: 0.8794 (m) cc_final: 0.8257 (p) REVERT: R 42 TYR cc_start: 0.7494 (t80) cc_final: 0.7198 (t80) REVERT: R 49 HIS cc_start: 0.8526 (m90) cc_final: 0.8220 (m170) REVERT: R 62 MET cc_start: 0.8004 (mmm) cc_final: 0.7570 (mmm) REVERT: R 65 PHE cc_start: 0.8519 (t80) cc_final: 0.8135 (t80) REVERT: R 85 LYS cc_start: 0.8766 (mttp) cc_final: 0.8530 (mttp) REVERT: R 108 LYS cc_start: 0.8031 (ptpt) cc_final: 0.7691 (ptpt) REVERT: R 109 HIS cc_start: 0.7813 (m-70) cc_final: 0.7335 (m-70) REVERT: R 113 GLU cc_start: 0.8291 (mm-30) cc_final: 0.8043 (mm-30) REVERT: R 120 LYS cc_start: 0.8788 (tttp) cc_final: 0.8448 (tttp) REVERT: S 34 LEU cc_start: 0.8817 (mt) cc_final: 0.8443 (mt) REVERT: S 50 TYR cc_start: 0.7824 (t80) cc_final: 0.6723 (t80) REVERT: S 51 LEU cc_start: 0.8574 (tp) cc_final: 0.8119 (tp) REVERT: S 54 VAL cc_start: 0.9045 (t) cc_final: 0.8807 (m) REVERT: S 55 LEU cc_start: 0.9117 (mt) cc_final: 0.8777 (mt) REVERT: S 59 THR cc_start: 0.8758 (m) cc_final: 0.8491 (p) REVERT: S 63 LEU cc_start: 0.9031 (mm) cc_final: 0.8794 (mm) REVERT: S 68 ASN cc_start: 0.8473 (m-40) cc_final: 0.8194 (m-40) REVERT: S 83 LEU cc_start: 0.8771 (mt) cc_final: 0.8555 (mt) REVERT: S 85 LEU cc_start: 0.8616 (mt) cc_final: 0.8333 (mp) REVERT: S 115 LEU cc_start: 0.8782 (mt) cc_final: 0.8522 (mm) REVERT: T 43 LYS cc_start: 0.8887 (mttt) cc_final: 0.8602 (mttt) REVERT: T 59 MET cc_start: 0.8047 (tpp) cc_final: 0.7833 (tpp) REVERT: T 62 MET cc_start: 0.8315 (mmm) cc_final: 0.8059 (mmm) REVERT: T 63 ASN cc_start: 0.8426 (t0) cc_final: 0.8176 (t0) REVERT: T 64 SER cc_start: 0.8960 (t) cc_final: 0.8608 (p) REVERT: T 65 PHE cc_start: 0.8555 (t80) cc_final: 0.8191 (t80) REVERT: T 66 VAL cc_start: 0.8926 (t) cc_final: 0.8659 (p) REVERT: T 79 ARG cc_start: 0.7717 (mtm110) cc_final: 0.7284 (mtm110) REVERT: T 95 GLN cc_start: 0.8763 (tt0) cc_final: 0.7708 (tt0) REVERT: T 96 THR cc_start: 0.8842 (m) cc_final: 0.8617 (p) REVERT: T 108 LYS cc_start: 0.8355 (mtmm) cc_final: 0.7869 (mtmm) REVERT: T 111 VAL cc_start: 0.8542 (t) cc_final: 0.8127 (p) REVERT: T 120 LYS cc_start: 0.8819 (tttp) cc_final: 0.8472 (mtpp) REVERT: U 90 MET cc_start: 0.7887 (mmm) cc_final: 0.7293 (mmm) REVERT: U 106 ASP cc_start: 0.8277 (m-30) cc_final: 0.7724 (m-30) REVERT: U 122 LYS cc_start: 0.8553 (ptpt) cc_final: 0.8118 (ptpt) REVERT: U 125 GLN cc_start: 0.8316 (mt0) cc_final: 0.7861 (mt0) REVERT: U 126 LEU cc_start: 0.8627 (tp) cc_final: 0.8304 (tp) REVERT: U 129 ARG cc_start: 0.7980 (tpt90) cc_final: 0.7322 (tpt90) REVERT: V 40 ARG cc_start: 0.8321 (tpp80) cc_final: 0.8117 (ttp80) REVERT: V 59 LYS cc_start: 0.8903 (tttm) cc_final: 0.8546 (tttm) REVERT: V 64 ASN cc_start: 0.8569 (m-40) cc_final: 0.8266 (m-40) REVERT: W 42 ARG cc_start: 0.7821 (mtm110) cc_final: 0.7054 (mtm110) REVERT: W 53 ARG cc_start: 0.8221 (ttp-110) cc_final: 0.7899 (ttp-170) REVERT: W 62 ILE cc_start: 0.8736 (mt) cc_final: 0.8489 (mm) REVERT: W 63 ARG cc_start: 0.7467 (mmm-85) cc_final: 0.6632 (mmm-85) REVERT: W 68 GLN cc_start: 0.8435 (tt0) cc_final: 0.8095 (tt0) REVERT: W 72 ARG cc_start: 0.8103 (mtm180) cc_final: 0.7609 (mtm180) REVERT: W 90 MET cc_start: 0.7346 (mmm) cc_final: 0.7014 (mmm) REVERT: W 101 VAL cc_start: 0.9001 (t) cc_final: 0.8748 (p) REVERT: W 108 ASN cc_start: 0.8534 (t0) cc_final: 0.8102 (t0) REVERT: W 116 ARG cc_start: 0.7184 (OUTLIER) cc_final: 0.6333 (ttm110) REVERT: W 126 LEU cc_start: 0.8746 (tp) cc_final: 0.8420 (tp) REVERT: X 26 ILE cc_start: 0.8643 (tp) cc_final: 0.8436 (tp) REVERT: X 58 LEU cc_start: 0.8491 (tp) cc_final: 0.7978 (tp) REVERT: X 62 LEU cc_start: 0.8526 (mt) cc_final: 0.8101 (mt) REVERT: X 67 ARG cc_start: 0.8461 (ttm110) cc_final: 0.7998 (ttm110) REVERT: X 71 THR cc_start: 0.9075 (m) cc_final: 0.8871 (p) REVERT: X 72 TYR cc_start: 0.8314 (m-80) cc_final: 0.8071 (m-80) REVERT: X 75 HIS cc_start: 0.8081 (t70) cc_final: 0.7637 (t-90) REVERT: X 84 MET cc_start: 0.7837 (tpt) cc_final: 0.7112 (tpt) REVERT: X 88 TYR cc_start: 0.8253 (m-10) cc_final: 0.7243 (m-80) outliers start: 70 outliers final: 44 residues processed: 1672 average time/residue: 0.3019 time to fit residues: 795.4736 Evaluate side-chains 1614 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 1568 time to evaluate : 1.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 656 LEU Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 1888 SER Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 199 THR Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 251 GLN Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 165 THR Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 307 GLU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 53 VAL Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 169 GLN Chi-restraints excluded: chain I residue 235 ILE Chi-restraints excluded: chain I residue 345 THR Chi-restraints excluded: chain I residue 433 ILE Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 419 THR Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain S residue 79 ILE Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 112 ILE Chi-restraints excluded: chain W residue 100 LEU Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain W residue 122 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 487 optimal weight: 8.9990 chunk 215 optimal weight: 1.9990 chunk 424 optimal weight: 0.9980 chunk 103 optimal weight: 5.9990 chunk 120 optimal weight: 1.9990 chunk 97 optimal weight: 4.9990 chunk 64 optimal weight: 0.9990 chunk 123 optimal weight: 1.9990 chunk 357 optimal weight: 1.9990 chunk 295 optimal weight: 4.9990 chunk 93 optimal weight: 2.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 716 ASN A 795 HIS C 29 GLN C 194 HIS E 241 HIS E 280 ASN E 305 HIS E 316 HIS E 335 ASN E 420 ASN F 146 GLN G 115 ASN G 289 GLN G 373 GLN G 385 ASN G 408 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 429 HIS ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 233 GLN H 251 ASN I 42 GLN I 373 GLN I 414 ASN J 226 GLN Q 24 GLN X 64 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.118676 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.096195 restraints weight = 79007.296| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3219 r_free = 0.3219 target = 0.099321 restraints weight = 35594.778| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3251 r_free = 0.3251 target = 0.101335 restraints weight = 20095.264| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.3272 r_free = 0.3272 target = 0.102693 restraints weight = 13348.535| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.103575 restraints weight = 10025.935| |-----------------------------------------------------------------------------| r_work (final): 0.3372 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7458 moved from start: 0.2280 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 44474 Z= 0.236 Angle : 0.631 9.118 61121 Z= 0.338 Chirality : 0.045 0.288 6953 Planarity : 0.005 0.061 6933 Dihedral : 21.061 178.830 8098 Min Nonbonded Distance : 1.764 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.84 % Favored : 98.16 % Rotamer: Outliers : 2.60 % Allowed : 12.22 % Favored : 85.18 % 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: 1.72 (0.12), residues: 4725 helix: 1.93 (0.10), residues: 2398 sheet: 0.59 (0.19), residues: 685 loop : 0.31 (0.15), residues: 1642 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.021 0.001 ARG A2154 TYR 0.035 0.002 TYR C 152 PHE 0.025 0.002 PHE V 61 TRP 0.028 0.002 TRP A 786 HIS 0.016 0.001 HIS A 659 Details of bonding type rmsd/Z covalent geometry : bond 0.00459 / 0.24 (44466) covalent geometry : angle 0.62963 / 0.34 (61112) hydrogen bonds : bond 0.04699 / 3.20 ( 2167) hydrogen bonds : angle 4.06921 / 3.00 ( 5976) metal coordination : bond 0.02467 / 1.05 ( 8) metal coordination : angle 3.11484 / 1.46 ( 9) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1731 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1624 time to evaluate : 1.554 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 622 GLN cc_start: 0.8342 (mt0) cc_final: 0.7621 (mm-40) REVERT: A 632 MET cc_start: 0.7975 (mmm) cc_final: 0.7568 (mmm) REVERT: A 635 LYS cc_start: 0.8752 (tppt) cc_final: 0.7969 (tppt) REVERT: A 653 THR cc_start: 0.8182 (m) cc_final: 0.7800 (p) REVERT: A 660 LEU cc_start: 0.8690 (mt) cc_final: 0.8465 (mm) REVERT: A 696 LEU cc_start: 0.8556 (tp) cc_final: 0.8326 (tp) REVERT: A 698 TYR cc_start: 0.8001 (t80) cc_final: 0.7628 (t80) REVERT: A 729 LEU cc_start: 0.8513 (tp) cc_final: 0.8016 (tt) REVERT: A 738 LYS cc_start: 0.7501 (tptp) cc_final: 0.7292 (tptt) REVERT: A 752 LYS cc_start: 0.8319 (pttp) cc_final: 0.7904 (pttp) REVERT: A 754 PHE cc_start: 0.7367 (p90) cc_final: 0.6238 (p90) REVERT: A 759 TRP cc_start: 0.8567 (t60) cc_final: 0.7982 (t60) REVERT: A 760 GLN cc_start: 0.8158 (mt0) cc_final: 0.7612 (mm-40) REVERT: A 764 ASN cc_start: 0.8513 (m-40) cc_final: 0.8274 (m-40) REVERT: A 770 ARG cc_start: 0.7734 (mtt180) cc_final: 0.7438 (mtt180) REVERT: A 789 MET cc_start: 0.7433 (mmp) cc_final: 0.6877 (mmp) REVERT: A 806 TRP cc_start: 0.7292 (m-10) cc_final: 0.6781 (m-10) REVERT: A 811 LEU cc_start: 0.8447 (mt) cc_final: 0.8110 (mt) REVERT: A 825 LEU cc_start: 0.9110 (tp) cc_final: 0.8837 (tt) REVERT: A 836 PHE cc_start: 0.7899 (m-80) cc_final: 0.7382 (m-10) REVERT: A 842 LYS cc_start: 0.8637 (mtmm) cc_final: 0.8367 (mtpt) REVERT: A 863 LYS cc_start: 0.8333 (tptp) cc_final: 0.7790 (tptp) REVERT: A 866 ARG cc_start: 0.7792 (mtt180) cc_final: 0.7549 (mtt-85) REVERT: A 868 LEU cc_start: 0.8027 (mp) cc_final: 0.7794 (mm) REVERT: A 872 PHE cc_start: 0.8284 (m-80) cc_final: 0.8051 (m-10) REVERT: A 893 ILE cc_start: 0.8276 (mm) cc_final: 0.8049 (mm) REVERT: A 898 ARG cc_start: 0.8287 (mtp180) cc_final: 0.7682 (mtp85) REVERT: A 899 LYS cc_start: 0.8708 (mtmt) cc_final: 0.8099 (mtmt) REVERT: A 902 ASN cc_start: 0.7613 (m-40) cc_final: 0.7058 (m-40) REVERT: A 924 SER cc_start: 0.8017 (t) cc_final: 0.7711 (p) REVERT: A 933 THR cc_start: 0.8553 (m) cc_final: 0.8289 (t) REVERT: A 945 ARG cc_start: 0.7435 (ptp90) cc_final: 0.7220 (mtm-85) REVERT: A 952 GLU cc_start: 0.7880 (mm-30) cc_final: 0.7500 (mm-30) REVERT: A 966 ARG cc_start: 0.7430 (mtp85) cc_final: 0.7193 (mtp85) REVERT: A 1902 GLU cc_start: 0.7492 (tp30) cc_final: 0.7201 (tp30) REVERT: A 1907 LEU cc_start: 0.8265 (mt) cc_final: 0.7883 (mt) REVERT: A 1921 GLU cc_start: 0.7663 (mp0) cc_final: 0.7296 (mp0) REVERT: A 1964 GLN cc_start: 0.8479 (mt0) cc_final: 0.7740 (mt0) REVERT: A 1974 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7350 (mm-30) REVERT: A 1975 ARG cc_start: 0.7826 (mtt90) cc_final: 0.7616 (mtt90) REVERT: A 2001 PRO cc_start: 0.8605 (Cg_exo) cc_final: 0.8302 (Cg_endo) REVERT: A 2014 LEU cc_start: 0.8091 (mt) cc_final: 0.7667 (mm) REVERT: A 2022 HIS cc_start: 0.6872 (t70) cc_final: 0.6380 (t70) REVERT: A 2034 ASP cc_start: 0.7066 (t0) cc_final: 0.6798 (t70) REVERT: A 2036 ARG cc_start: 0.8432 (ttp80) cc_final: 0.7938 (ptt90) REVERT: A 2066 THR cc_start: 0.8510 (t) cc_final: 0.8193 (p) REVERT: A 2072 LEU cc_start: 0.8569 (mt) cc_final: 0.8051 (mt) REVERT: A 2089 LEU cc_start: 0.8408 (tt) cc_final: 0.7985 (pp) REVERT: A 2105 PHE cc_start: 0.8769 (t80) cc_final: 0.8394 (t80) REVERT: A 2127 LEU cc_start: 0.8224 (mt) cc_final: 0.7942 (mm) REVERT: A 2131 ASP cc_start: 0.7898 (p0) cc_final: 0.7594 (p0) REVERT: A 2139 ASP cc_start: 0.6877 (t0) cc_final: 0.6433 (t0) REVERT: A 2150 ASP cc_start: 0.7168 (m-30) cc_final: 0.6844 (m-30) REVERT: A 2154 ARG cc_start: 0.7435 (ptp90) cc_final: 0.7037 (ptp90) REVERT: A 2178 LYS cc_start: 0.8208 (ttmt) cc_final: 0.7458 (mtpp) REVERT: A 2179 LYS cc_start: 0.8447 (tppp) cc_final: 0.8039 (tppp) REVERT: A 2181 ASN cc_start: 0.8344 (m110) cc_final: 0.7876 (p0) REVERT: A 2182 GLN cc_start: 0.8084 (mt0) cc_final: 0.7875 (mt0) REVERT: B 190 TYR cc_start: 0.7942 (t80) cc_final: 0.7603 (t80) REVERT: C 6 LEU cc_start: 0.8236 (tp) cc_final: 0.8025 (tp) REVERT: C 12 ASN cc_start: 0.7121 (m-40) cc_final: 0.6814 (m-40) REVERT: C 56 TYR cc_start: 0.7683 (m-80) cc_final: 0.7186 (m-80) REVERT: C 61 GLN cc_start: 0.7934 (tt0) cc_final: 0.7655 (pt0) REVERT: C 71 GLN cc_start: 0.7806 (tp40) cc_final: 0.6950 (tp40) REVERT: C 75 TRP cc_start: 0.8513 (m-10) cc_final: 0.7773 (m-10) REVERT: C 105 ILE cc_start: 0.8072 (mt) cc_final: 0.7777 (tp) REVERT: C 115 GLU cc_start: 0.7492 (mt-10) cc_final: 0.7228 (mp0) REVERT: C 134 ARG cc_start: 0.7641 (tpt-90) cc_final: 0.7261 (tpt-90) REVERT: C 149 ASP cc_start: 0.7081 (t0) cc_final: 0.6697 (t0) REVERT: C 162 ARG cc_start: 0.6995 (tpp-160) cc_final: 0.6781 (tpp80) REVERT: C 184 LEU cc_start: 0.8526 (tp) cc_final: 0.8088 (tt) REVERT: C 186 GLU cc_start: 0.7854 (pp20) cc_final: 0.7519 (pp20) REVERT: C 187 ILE cc_start: 0.8907 (mt) cc_final: 0.8577 (mm) REVERT: C 190 TYR cc_start: 0.8089 (t80) cc_final: 0.7642 (t80) REVERT: C 204 GLN cc_start: 0.8450 (tp40) cc_final: 0.7981 (mm-40) REVERT: C 208 ASP cc_start: 0.7315 (m-30) cc_final: 0.7078 (m-30) REVERT: C 221 ASP cc_start: 0.7943 (m-30) cc_final: 0.7325 (t0) REVERT: C 225 LEU cc_start: 0.8070 (mt) cc_final: 0.7721 (mt) REVERT: C 279 GLU cc_start: 0.7244 (tp30) cc_final: 0.6723 (tp30) REVERT: C 281 LEU cc_start: 0.8850 (mt) cc_final: 0.8616 (mm) REVERT: C 287 ILE cc_start: 0.9096 (pt) cc_final: 0.8508 (mm) REVERT: C 290 GLN cc_start: 0.8050 (mm-40) cc_final: 0.7161 (mm-40) REVERT: C 296 GLU cc_start: 0.7337 (mm-30) cc_final: 0.6725 (tp30) REVERT: C 302 ILE cc_start: 0.8786 (mt) cc_final: 0.7729 (tt) REVERT: C 303 GLN cc_start: 0.8022 (mt0) cc_final: 0.7731 (mt0) REVERT: C 331 ASP cc_start: 0.7248 (m-30) cc_final: 0.6932 (t0) REVERT: C 332 ARG cc_start: 0.7874 (tpt-90) cc_final: 0.7322 (tpp80) REVERT: C 336 GLU cc_start: 0.7864 (mm-30) cc_final: 0.7541 (mm-30) REVERT: C 358 TYR cc_start: 0.7698 (t80) cc_final: 0.7279 (t80) REVERT: C 361 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7396 (mm-30) REVERT: C 368 GLU cc_start: 0.7640 (tp30) cc_final: 0.7221 (tp30) REVERT: D 145 GLN cc_start: 0.8166 (mt0) cc_final: 0.7804 (mt0) REVERT: D 148 ARG cc_start: 0.8706 (mtt180) cc_final: 0.7951 (mmt180) REVERT: E 13 GLN cc_start: 0.6724 (tp40) cc_final: 0.6402 (tp40) REVERT: E 15 ILE cc_start: 0.8571 (mm) cc_final: 0.8301 (mt) REVERT: E 17 SER cc_start: 0.7975 (m) cc_final: 0.7460 (t) REVERT: E 34 GLN cc_start: 0.7847 (tm-30) cc_final: 0.7638 (tp40) REVERT: E 54 GLU cc_start: 0.7589 (mt-10) cc_final: 0.7328 (mm-30) REVERT: E 60 LYS cc_start: 0.8113 (mtpp) cc_final: 0.7631 (ttmm) REVERT: E 61 MET cc_start: 0.7365 (mmm) cc_final: 0.6558 (mmm) REVERT: E 64 ARG cc_start: 0.7887 (mmt90) cc_final: 0.7053 (mmt180) REVERT: E 93 PHE cc_start: 0.8131 (t80) cc_final: 0.7849 (t80) REVERT: E 113 MET cc_start: 0.7656 (tpt) cc_final: 0.7400 (tpp) REVERT: E 118 ARG cc_start: 0.7582 (mtm-85) cc_final: 0.7227 (mtm-85) REVERT: E 127 THR cc_start: 0.8334 (m) cc_final: 0.7952 (p) REVERT: E 158 ILE cc_start: 0.8699 (mt) cc_final: 0.8319 (tp) REVERT: E 168 LYS cc_start: 0.8073 (ttmt) cc_final: 0.7530 (ttmt) REVERT: E 171 LYS cc_start: 0.7715 (tptt) cc_final: 0.7412 (tptt) REVERT: E 178 GLU cc_start: 0.7156 (tm-30) cc_final: 0.6506 (tm-30) REVERT: E 179 SER cc_start: 0.8135 (m) cc_final: 0.7422 (p) REVERT: E 181 GLN cc_start: 0.7815 (mt0) cc_final: 0.7299 (mt0) REVERT: E 200 VAL cc_start: 0.8439 (t) cc_final: 0.7772 (p) REVERT: E 201 LYS cc_start: 0.8041 (tptm) cc_final: 0.7773 (tptm) REVERT: E 202 ARG cc_start: 0.7698 (ttt-90) cc_final: 0.7247 (ttt90) REVERT: E 219 GLU cc_start: 0.7413 (pt0) cc_final: 0.7127 (pt0) REVERT: E 230 LYS cc_start: 0.8225 (mttt) cc_final: 0.7622 (mttm) REVERT: E 244 ASP cc_start: 0.7611 (m-30) cc_final: 0.7221 (m-30) REVERT: E 260 MET cc_start: 0.7687 (mmm) cc_final: 0.7302 (mmm) REVERT: E 265 LYS cc_start: 0.7783 (mtmm) cc_final: 0.7373 (mtmm) REVERT: E 281 LYS cc_start: 0.7976 (mttt) cc_final: 0.7524 (ttmm) REVERT: E 284 ASN cc_start: 0.7699 (m-40) cc_final: 0.6844 (m-40) REVERT: E 285 LYS cc_start: 0.8136 (ttmm) cc_final: 0.7747 (ttmm) REVERT: E 286 TYR cc_start: 0.8131 (m-10) cc_final: 0.7883 (m-10) REVERT: E 288 ASP cc_start: 0.7624 (m-30) cc_final: 0.7346 (m-30) REVERT: E 293 GLU cc_start: 0.6482 (OUTLIER) cc_final: 0.6078 (mp0) REVERT: E 331 SER cc_start: 0.8750 (t) cc_final: 0.8189 (p) REVERT: E 371 MET cc_start: 0.8212 (mtt) cc_final: 0.7934 (mtp) REVERT: E 388 GLU cc_start: 0.7576 (tp30) cc_final: 0.6754 (tp30) REVERT: E 392 ASN cc_start: 0.8350 (m-40) cc_final: 0.7976 (m110) REVERT: E 411 THR cc_start: 0.8445 (OUTLIER) cc_final: 0.8232 (m) REVERT: E 426 GLU cc_start: 0.7086 (mm-30) cc_final: 0.6645 (mm-30) REVERT: E 427 LYS cc_start: 0.7947 (ttpp) cc_final: 0.7463 (tttm) REVERT: E 430 VAL cc_start: 0.8252 (t) cc_final: 0.8047 (p) REVERT: E 431 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7208 (mm-30) REVERT: E 441 LYS cc_start: 0.8202 (mttt) cc_final: 0.7915 (mttt) REVERT: F 38 GLU cc_start: 0.7687 (mm-30) cc_final: 0.7470 (mm-30) REVERT: F 120 THR cc_start: 0.8083 (m) cc_final: 0.7743 (p) REVERT: F 126 SER cc_start: 0.8632 (m) cc_final: 0.7756 (p) REVERT: F 139 GLU cc_start: 0.7082 (tt0) cc_final: 0.6800 (tt0) REVERT: F 146 GLN cc_start: 0.8007 (tt0) cc_final: 0.7677 (tt0) REVERT: F 147 ILE cc_start: 0.8241 (mt) cc_final: 0.7978 (mm) REVERT: F 160 LYS cc_start: 0.7774 (ttpt) cc_final: 0.7283 (ttpt) REVERT: F 163 LEU cc_start: 0.8130 (mt) cc_final: 0.7638 (mt) REVERT: F 167 GLU cc_start: 0.7853 (mt-10) cc_final: 0.7499 (mt-10) REVERT: F 191 ASP cc_start: 0.7569 (m-30) cc_final: 0.7236 (m-30) REVERT: F 192 VAL cc_start: 0.8179 (t) cc_final: 0.7737 (m) REVERT: F 202 ILE cc_start: 0.8792 (mt) cc_final: 0.8529 (mm) REVERT: F 211 ARG cc_start: 0.7233 (mtm180) cc_final: 0.6992 (mtm180) REVERT: F 248 ASP cc_start: 0.7325 (m-30) cc_final: 0.7010 (m-30) REVERT: F 258 LEU cc_start: 0.8078 (mt) cc_final: 0.7858 (mt) REVERT: F 264 ASP cc_start: 0.7609 (t0) cc_final: 0.7280 (t0) REVERT: F 269 LYS cc_start: 0.8222 (mmtp) cc_final: 0.7792 (mtpp) REVERT: F 282 GLU cc_start: 0.7687 (mt-10) cc_final: 0.7185 (mt-10) REVERT: F 285 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7317 (mt-10) REVERT: F 292 ILE cc_start: 0.8628 (OUTLIER) cc_final: 0.8346 (mt) REVERT: F 323 VAL cc_start: 0.8579 (t) cc_final: 0.8181 (p) REVERT: F 328 THR cc_start: 0.8314 (t) cc_final: 0.8028 (m) REVERT: F 368 LYS cc_start: 0.8357 (ttmt) cc_final: 0.8007 (ttmm) REVERT: F 375 CYS cc_start: 0.8262 (m) cc_final: 0.7995 (m) REVERT: F 380 VAL cc_start: 0.8538 (p) cc_final: 0.8324 (m) REVERT: F 404 GLN cc_start: 0.8189 (mt0) cc_final: 0.7810 (mt0) REVERT: F 419 THR cc_start: 0.8362 (p) cc_final: 0.7852 (t) REVERT: F 422 GLN cc_start: 0.7282 (mm-40) cc_final: 0.7037 (mm110) REVERT: F 427 LYS cc_start: 0.7922 (mmtt) cc_final: 0.7557 (mmtt) REVERT: G 13 GLN cc_start: 0.6910 (tm-30) cc_final: 0.6650 (tm-30) REVERT: G 22 LYS cc_start: 0.8406 (mmtm) cc_final: 0.8026 (mmtt) REVERT: G 37 SER cc_start: 0.8721 (m) cc_final: 0.7906 (t) REVERT: G 44 ASN cc_start: 0.8067 (t0) cc_final: 0.7814 (t0) REVERT: G 60 LYS cc_start: 0.8307 (ptmt) cc_final: 0.7723 (ptpp) REVERT: G 61 MET cc_start: 0.8133 (mmm) cc_final: 0.7856 (mmp) REVERT: G 66 VAL cc_start: 0.8704 (t) cc_final: 0.8397 (m) REVERT: G 86 GLU cc_start: 0.7889 (mm-30) cc_final: 0.7604 (mm-30) REVERT: G 90 LYS cc_start: 0.8212 (tttt) cc_final: 0.7942 (tttt) REVERT: G 96 MET cc_start: 0.7289 (ttt) cc_final: 0.7033 (ttp) REVERT: G 102 TYR cc_start: 0.7729 (m-80) cc_final: 0.7380 (m-80) REVERT: G 105 GLU cc_start: 0.7107 (mt-10) cc_final: 0.6575 (mt-10) REVERT: G 126 GLU cc_start: 0.7543 (mt-10) cc_final: 0.6478 (mt-10) REVERT: G 132 GLU cc_start: 0.7047 (mt-10) cc_final: 0.6811 (mt-10) REVERT: G 138 LEU cc_start: 0.8476 (tp) cc_final: 0.8202 (mp) REVERT: G 142 GLU cc_start: 0.7055 (mt-10) cc_final: 0.6217 (mt-10) REVERT: G 152 LYS cc_start: 0.7636 (mttm) cc_final: 0.6449 (mtmt) REVERT: G 155 SER cc_start: 0.7896 (p) cc_final: 0.7453 (t) REVERT: G 159 ILE cc_start: 0.8050 (mt) cc_final: 0.7820 (mm) REVERT: G 161 LEU cc_start: 0.7979 (mt) cc_final: 0.7600 (mp) REVERT: G 162 LYS cc_start: 0.8088 (ttmt) cc_final: 0.7577 (ttpp) REVERT: G 165 LYS cc_start: 0.8089 (pttp) cc_final: 0.7504 (pttp) REVERT: G 173 ASP cc_start: 0.8159 (t70) cc_final: 0.7839 (t70) REVERT: G 182 LYS cc_start: 0.8493 (mtpp) cc_final: 0.7973 (mtpp) REVERT: G 183 GLU cc_start: 0.7882 (mm-30) cc_final: 0.7517 (mm-30) REVERT: G 201 LYS cc_start: 0.7822 (mmtm) cc_final: 0.7447 (mmtm) REVERT: G 207 ASP cc_start: 0.7759 (p0) cc_final: 0.7344 (p0) REVERT: G 209 TYR cc_start: 0.7945 (m-80) cc_final: 0.7490 (m-10) REVERT: G 221 VAL cc_start: 0.8152 (m) cc_final: 0.7600 (p) REVERT: G 225 LYS cc_start: 0.8297 (mmpt) cc_final: 0.8088 (mmpt) REVERT: G 230 LYS cc_start: 0.7598 (mmmt) cc_final: 0.7232 (mttm) REVERT: G 242 ASP cc_start: 0.7110 (m-30) cc_final: 0.6640 (m-30) REVERT: G 247 ASN cc_start: 0.8411 (m-40) cc_final: 0.8118 (m110) REVERT: G 249 ARG cc_start: 0.7284 (ttt-90) cc_final: 0.6849 (ttt-90) REVERT: G 266 PRO cc_start: 0.8397 (Cg_endo) cc_final: 0.8017 (Cg_exo) REVERT: G 268 LYS cc_start: 0.8382 (mttt) cc_final: 0.8030 (mttp) REVERT: G 279 ILE cc_start: 0.8253 (mm) cc_final: 0.8018 (mt) REVERT: G 281 LYS cc_start: 0.8294 (mtpp) cc_final: 0.7977 (ttmm) REVERT: G 284 ASN cc_start: 0.7978 (m-40) cc_final: 0.7594 (t0) REVERT: G 286 TYR cc_start: 0.8554 (m-10) cc_final: 0.8113 (m-80) REVERT: G 293 GLU cc_start: 0.7320 (tt0) cc_final: 0.6898 (tt0) REVERT: G 302 ASP cc_start: 0.7879 (t0) cc_final: 0.7564 (t0) REVERT: G 303 GLU cc_start: 0.7288 (mm-30) cc_final: 0.7008 (mm-30) REVERT: G 323 ILE cc_start: 0.8439 (mt) cc_final: 0.8204 (mt) REVERT: G 346 SER cc_start: 0.8107 (m) cc_final: 0.7665 (p) REVERT: G 356 ASP cc_start: 0.7450 (t0) cc_final: 0.6863 (t0) REVERT: G 370 GLU cc_start: 0.8059 (mt-10) cc_final: 0.7664 (mt-10) REVERT: G 382 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7493 (mt-10) REVERT: G 392 ASN cc_start: 0.8366 (m-40) cc_final: 0.7945 (m110) REVERT: G 420 ASN cc_start: 0.7798 (t0) cc_final: 0.7575 (t0) REVERT: G 431 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7289 (mt-10) REVERT: G 432 GLU cc_start: 0.7474 (tt0) cc_final: 0.7074 (tt0) REVERT: G 435 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7516 (mt-10) REVERT: G 436 LEU cc_start: 0.8119 (mt) cc_final: 0.7864 (mt) REVERT: G 441 LYS cc_start: 0.8351 (mttt) cc_final: 0.7981 (mtpp) REVERT: G 446 ILE cc_start: 0.8247 (mt) cc_final: 0.8032 (mm) REVERT: H 18 ARG cc_start: 0.7624 (mtp85) cc_final: 0.7352 (mmm-85) REVERT: H 40 ARG cc_start: 0.7803 (mtt90) cc_final: 0.7506 (mtt-85) REVERT: H 67 LYS cc_start: 0.8369 (mttt) cc_final: 0.7925 (mttt) REVERT: H 107 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7434 (mt-10) REVERT: H 125 ARG cc_start: 0.7478 (mtm-85) cc_final: 0.7165 (mmm-85) REVERT: H 133 GLU cc_start: 0.7242 (tt0) cc_final: 0.6953 (tt0) REVERT: H 142 VAL cc_start: 0.8650 (t) cc_final: 0.8226 (m) REVERT: H 144 GLU cc_start: 0.6865 (mm-30) cc_final: 0.6398 (mm-30) REVERT: H 160 LYS cc_start: 0.8151 (mttt) cc_final: 0.7490 (mttt) REVERT: H 164 LYS cc_start: 0.8070 (pttt) cc_final: 0.7799 (pttt) REVERT: H 167 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7676 (mt-10) REVERT: H 168 MET cc_start: 0.7289 (ttm) cc_final: 0.6788 (ttm) REVERT: H 169 GLU cc_start: 0.7535 (tt0) cc_final: 0.6499 (tt0) REVERT: H 171 ILE cc_start: 0.8222 (tt) cc_final: 0.8006 (tp) REVERT: H 178 MET cc_start: 0.8166 (tpp) cc_final: 0.7351 (tpp) REVERT: H 182 LEU cc_start: 0.8798 (mt) cc_final: 0.8244 (mt) REVERT: H 186 LYS cc_start: 0.8507 (ttpt) cc_final: 0.8140 (mtpt) REVERT: H 202 ILE cc_start: 0.8005 (mt) cc_final: 0.7490 (pt) REVERT: H 204 LYS cc_start: 0.8334 (mtpt) cc_final: 0.8034 (mtpt) REVERT: H 221 GLN cc_start: 0.7520 (mt0) cc_final: 0.7289 (mt0) REVERT: H 232 LEU cc_start: 0.7923 (OUTLIER) cc_final: 0.7459 (tp) REVERT: H 236 LYS cc_start: 0.8355 (ttmt) cc_final: 0.7946 (ptmt) REVERT: H 238 VAL cc_start: 0.8222 (t) cc_final: 0.7934 (p) REVERT: H 255 GLN cc_start: 0.7915 (mm110) cc_final: 0.7459 (mt0) REVERT: H 267 GLU cc_start: 0.6930 (mt-10) cc_final: 0.6728 (mt-10) REVERT: H 271 GLU cc_start: 0.7698 (mp0) cc_final: 0.7384 (mp0) REVERT: H 279 LYS cc_start: 0.8349 (tppt) cc_final: 0.8031 (mmmm) REVERT: H 282 GLU cc_start: 0.7846 (tt0) cc_final: 0.7607 (tt0) REVERT: H 288 LYS cc_start: 0.8221 (mtmt) cc_final: 0.7761 (mtpp) REVERT: H 332 ILE cc_start: 0.8663 (mt) cc_final: 0.8343 (tt) REVERT: H 348 ILE cc_start: 0.8277 (tp) cc_final: 0.7551 (mp) REVERT: H 349 ASP cc_start: 0.7446 (p0) cc_final: 0.7079 (p0) REVERT: H 352 ASP cc_start: 0.7601 (m-30) cc_final: 0.7144 (m-30) REVERT: H 358 SER cc_start: 0.8773 (m) cc_final: 0.8329 (p) REVERT: H 365 LYS cc_start: 0.8267 (mtpt) cc_final: 0.8042 (mtpt) REVERT: H 366 ASP cc_start: 0.7388 (m-30) cc_final: 0.7071 (m-30) REVERT: H 368 LYS cc_start: 0.8676 (ttmt) cc_final: 0.8399 (ttpt) REVERT: H 381 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7515 (mp0) REVERT: H 396 GLU cc_start: 0.7250 (mt-10) cc_final: 0.7041 (mp0) REVERT: H 404 GLN cc_start: 0.8158 (mt0) cc_final: 0.7852 (mt0) REVERT: H 415 LYS cc_start: 0.8791 (tptt) cc_final: 0.8468 (tppp) REVERT: H 417 LYS cc_start: 0.8659 (mtmt) cc_final: 0.8313 (mtmt) REVERT: H 441 GLN cc_start: 0.7584 (mt0) cc_final: 0.7379 (pt0) REVERT: H 443 MET cc_start: 0.7868 (ttm) cc_final: 0.7593 (ttt) REVERT: H 447 GLN cc_start: 0.6906 (tt0) cc_final: 0.6690 (tt0) REVERT: I 19 SER cc_start: 0.8791 (m) cc_final: 0.8072 (p) REVERT: I 34 GLN cc_start: 0.7708 (tm-30) cc_final: 0.7210 (tm-30) REVERT: I 43 GLU cc_start: 0.7804 (mp0) cc_final: 0.6940 (mp0) REVERT: I 44 ASN cc_start: 0.8008 (t0) cc_final: 0.7660 (t0) REVERT: I 47 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7197 (mt-10) REVERT: I 90 LYS cc_start: 0.8045 (pttt) cc_final: 0.7779 (pttt) REVERT: I 106 ILE cc_start: 0.8931 (pt) cc_final: 0.8546 (pt) REVERT: I 107 LYS cc_start: 0.7807 (pttm) cc_final: 0.7582 (pttp) REVERT: I 110 GLU cc_start: 0.7944 (tp30) cc_final: 0.7409 (tp30) REVERT: I 124 ILE cc_start: 0.8701 (mt) cc_final: 0.8319 (tp) REVERT: I 125 LYS cc_start: 0.8189 (ttpp) cc_final: 0.7905 (ttpt) REVERT: I 128 LYS cc_start: 0.8043 (mmmt) cc_final: 0.7828 (mmmm) REVERT: I 132 GLU cc_start: 0.7179 (tt0) cc_final: 0.6841 (tt0) REVERT: I 137 GLU cc_start: 0.7212 (tt0) cc_final: 0.6880 (tt0) REVERT: I 138 LEU cc_start: 0.8365 (tp) cc_final: 0.8129 (tt) REVERT: I 139 THR cc_start: 0.8501 (m) cc_final: 0.7929 (p) REVERT: I 161 LEU cc_start: 0.8567 (mt) cc_final: 0.8286 (mm) REVERT: I 162 LYS cc_start: 0.8531 (ttmt) cc_final: 0.8298 (ttmt) REVERT: I 165 LYS cc_start: 0.8569 (mttm) cc_final: 0.8363 (tppt) REVERT: I 171 LYS cc_start: 0.8639 (ttmt) cc_final: 0.8213 (ttmt) REVERT: I 179 SER cc_start: 0.8319 (m) cc_final: 0.7908 (t) REVERT: I 184 ARG cc_start: 0.7383 (mtt180) cc_final: 0.7034 (mtt180) REVERT: I 186 GLU cc_start: 0.7197 (mm-30) cc_final: 0.6981 (mm-30) REVERT: I 201 LYS cc_start: 0.8242 (ttmt) cc_final: 0.7450 (ttmt) REVERT: I 216 GLU cc_start: 0.7367 (tt0) cc_final: 0.7048 (tt0) REVERT: I 219 GLU cc_start: 0.7438 (tp30) cc_final: 0.6992 (tp30) REVERT: I 227 ASP cc_start: 0.7289 (t0) cc_final: 0.7041 (t0) REVERT: I 230 LYS cc_start: 0.8142 (mttp) cc_final: 0.7418 (mttp) REVERT: I 249 ARG cc_start: 0.6978 (mtp85) cc_final: 0.6621 (mtp85) REVERT: I 256 ILE cc_start: 0.8393 (tp) cc_final: 0.8162 (tp) REVERT: I 260 MET cc_start: 0.7326 (mtp) cc_final: 0.7081 (mtp) REVERT: I 268 LYS cc_start: 0.8293 (mtmt) cc_final: 0.7938 (mtmm) REVERT: I 274 LYS cc_start: 0.8417 (tptt) cc_final: 0.7954 (tptt) REVERT: I 305 HIS cc_start: 0.8583 (p90) cc_final: 0.8343 (p-80) REVERT: I 353 ASP cc_start: 0.7476 (m-30) cc_final: 0.6990 (m-30) REVERT: I 362 ARG cc_start: 0.8185 (ttp80) cc_final: 0.7911 (ttp80) REVERT: I 404 ARG cc_start: 0.7939 (ttm110) cc_final: 0.7643 (ttm110) REVERT: I 415 LEU cc_start: 0.7960 (mt) cc_final: 0.7645 (mm) REVERT: I 427 LYS cc_start: 0.8600 (tttt) cc_final: 0.8227 (tttt) REVERT: I 432 GLU cc_start: 0.7484 (tt0) cc_final: 0.7173 (tt0) REVERT: I 434 SER cc_start: 0.8438 (m) cc_final: 0.8013 (p) REVERT: I 435 GLU cc_start: 0.7636 (mm-30) cc_final: 0.7384 (mm-30) REVERT: I 441 LYS cc_start: 0.8257 (mttm) cc_final: 0.7945 (mttm) REVERT: J 20 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7343 (mt-10) REVERT: J 22 ILE cc_start: 0.8405 (mt) cc_final: 0.7642 (mm) REVERT: J 38 GLU cc_start: 0.7829 (mm-30) cc_final: 0.7275 (mm-30) REVERT: J 62 MET cc_start: 0.7703 (ttt) cc_final: 0.7456 (ttp) REVERT: J 67 LYS cc_start: 0.8061 (mttp) cc_final: 0.7846 (mttp) REVERT: J 83 LYS cc_start: 0.8338 (mtmm) cc_final: 0.8054 (mtmm) REVERT: J 98 THR cc_start: 0.8166 (m) cc_final: 0.7910 (t) REVERT: J 115 LYS cc_start: 0.7986 (mtmt) cc_final: 0.7690 (mtmt) REVERT: J 117 GLU cc_start: 0.7582 (tp30) cc_final: 0.7296 (tp30) REVERT: J 120 THR cc_start: 0.8090 (m) cc_final: 0.7849 (p) REVERT: J 129 VAL cc_start: 0.8628 (t) cc_final: 0.8201 (m) REVERT: J 133 GLU cc_start: 0.7372 (pt0) cc_final: 0.7118 (pt0) REVERT: J 139 GLU cc_start: 0.6702 (tt0) cc_final: 0.6412 (tt0) REVERT: J 169 GLU cc_start: 0.7370 (OUTLIER) cc_final: 0.7086 (tm-30) REVERT: J 171 ILE cc_start: 0.7973 (tt) cc_final: 0.7601 (tp) REVERT: J 180 GLU cc_start: 0.7797 (mt-10) cc_final: 0.7408 (mt-10) REVERT: J 183 THR cc_start: 0.8075 (m) cc_final: 0.7847 (p) REVERT: J 184 LYS cc_start: 0.8047 (mttp) cc_final: 0.7798 (mttp) REVERT: J 194 THR cc_start: 0.7784 (t) cc_final: 0.7421 (p) REVERT: J 234 LYS cc_start: 0.8112 (mtpt) cc_final: 0.7631 (mtpp) REVERT: J 267 GLU cc_start: 0.7414 (mt-10) cc_final: 0.7033 (mt-10) REVERT: J 269 LYS cc_start: 0.8232 (mmtp) cc_final: 0.7620 (mmtp) REVERT: J 270 SER cc_start: 0.8207 (p) cc_final: 0.7943 (t) REVERT: J 274 GLU cc_start: 0.7248 (mm-30) cc_final: 0.6866 (mm-30) REVERT: J 299 ASP cc_start: 0.7416 (t0) cc_final: 0.6552 (t0) REVERT: J 300 GLU cc_start: 0.7466 (mp0) cc_final: 0.6577 (mp0) REVERT: J 305 ASP cc_start: 0.7762 (p0) cc_final: 0.7333 (p0) REVERT: J 326 MET cc_start: 0.8295 (mtm) cc_final: 0.7947 (mtm) REVERT: J 358 SER cc_start: 0.8866 (m) cc_final: 0.8447 (p) REVERT: J 362 TYR cc_start: 0.8247 (m-80) cc_final: 0.7888 (m-80) REVERT: J 365 LYS cc_start: 0.7568 (ttpp) cc_final: 0.7235 (ttpp) REVERT: J 366 ASP cc_start: 0.7689 (m-30) cc_final: 0.7067 (m-30) REVERT: J 376 GLU cc_start: 0.7512 (tt0) cc_final: 0.7236 (tt0) REVERT: J 395 LEU cc_start: 0.8824 (mt) cc_final: 0.8551 (mp) REVERT: J 414 ARG cc_start: 0.7557 (mtp-110) cc_final: 0.7230 (mtp-110) REVERT: J 415 LYS cc_start: 0.8582 (tptt) cc_final: 0.8269 (mmmt) REVERT: J 417 LYS cc_start: 0.8344 (mmtm) cc_final: 0.8020 (mmtm) REVERT: J 430 TYR cc_start: 0.8086 (t80) cc_final: 0.7763 (t80) REVERT: J 447 GLN cc_start: 0.7190 (pt0) cc_final: 0.6956 (pt0) REVERT: Q 23 LEU cc_start: 0.7620 (mt) cc_final: 0.7270 (mt) REVERT: Q 29 ARG cc_start: 0.7915 (ttm170) cc_final: 0.6820 (ttm170) REVERT: Q 32 ARG cc_start: 0.7714 (ttp80) cc_final: 0.7266 (ttp80) REVERT: Q 33 LEU cc_start: 0.8738 (mt) cc_final: 0.8359 (mt) REVERT: Q 50 TYR cc_start: 0.8058 (t80) cc_final: 0.7697 (t80) REVERT: Q 51 LEU cc_start: 0.8618 (tp) cc_final: 0.8011 (tp) REVERT: Q 55 LEU cc_start: 0.8661 (mt) cc_final: 0.8344 (mt) REVERT: Q 63 LEU cc_start: 0.8708 (mt) cc_final: 0.8496 (mt) REVERT: Q 79 ILE cc_start: 0.7850 (pt) cc_final: 0.6855 (pt) REVERT: Q 81 ARG cc_start: 0.7901 (tpt170) cc_final: 0.7131 (tpt170) REVERT: Q 82 HIS cc_start: 0.8101 (m170) cc_final: 0.7769 (m90) REVERT: Q 84 GLN cc_start: 0.8569 (tp40) cc_final: 0.8243 (tp40) REVERT: Q 93 LEU cc_start: 0.8516 (mt) cc_final: 0.8291 (mt) REVERT: Q 96 LEU cc_start: 0.8847 (tp) cc_final: 0.8542 (tp) REVERT: Q 97 LEU cc_start: 0.8649 (mt) cc_final: 0.8368 (mt) REVERT: Q 101 THR cc_start: 0.8878 (m) cc_final: 0.8345 (p) REVERT: R 42 TYR cc_start: 0.7576 (t80) cc_final: 0.7238 (t80) REVERT: R 49 HIS cc_start: 0.8482 (m90) cc_final: 0.8201 (m170) REVERT: R 62 MET cc_start: 0.8052 (mmm) cc_final: 0.7633 (mmm) REVERT: R 65 PHE cc_start: 0.8459 (t80) cc_final: 0.8059 (t80) REVERT: R 85 LYS cc_start: 0.8832 (mttp) cc_final: 0.8520 (mttp) REVERT: R 108 LYS cc_start: 0.8189 (ptpt) cc_final: 0.7871 (ptpt) REVERT: R 109 HIS cc_start: 0.7841 (m-70) cc_final: 0.7458 (m-70) REVERT: R 113 GLU cc_start: 0.8303 (mm-30) cc_final: 0.8031 (mm-30) REVERT: R 120 LYS cc_start: 0.8912 (tttp) cc_final: 0.8305 (tttp) REVERT: S 15 LYS cc_start: 0.8289 (mtmm) cc_final: 0.8079 (mtmm) REVERT: S 34 LEU cc_start: 0.8836 (mt) cc_final: 0.8469 (mt) REVERT: S 50 TYR cc_start: 0.7844 (t80) cc_final: 0.6839 (t80) REVERT: S 54 VAL cc_start: 0.9108 (t) cc_final: 0.8895 (m) REVERT: S 55 LEU cc_start: 0.9123 (mt) cc_final: 0.8832 (mt) REVERT: S 56 GLU cc_start: 0.8470 (tt0) cc_final: 0.8086 (tt0) REVERT: S 57 TYR cc_start: 0.8287 (t80) cc_final: 0.7974 (t80) REVERT: S 59 THR cc_start: 0.8729 (m) cc_final: 0.8453 (p) REVERT: S 63 LEU cc_start: 0.9019 (mm) cc_final: 0.8803 (mm) REVERT: S 68 ASN cc_start: 0.8572 (m-40) cc_final: 0.8269 (m-40) REVERT: S 81 ARG cc_start: 0.8473 (tpt170) cc_final: 0.7238 (tpt170) REVERT: S 83 LEU cc_start: 0.8842 (mt) cc_final: 0.8474 (tt) REVERT: S 85 LEU cc_start: 0.8622 (mt) cc_final: 0.8318 (mp) REVERT: S 95 LYS cc_start: 0.8761 (ttmt) cc_final: 0.8409 (ttmt) REVERT: S 115 LEU cc_start: 0.8761 (mt) cc_final: 0.8542 (mm) REVERT: T 42 TYR cc_start: 0.7656 (t80) cc_final: 0.7231 (t80) REVERT: T 43 LYS cc_start: 0.8917 (mttt) cc_final: 0.8634 (mttt) REVERT: T 62 MET cc_start: 0.8315 (mmm) cc_final: 0.8097 (mmm) REVERT: T 63 ASN cc_start: 0.8546 (t0) cc_final: 0.8311 (t0) REVERT: T 64 SER cc_start: 0.9003 (t) cc_final: 0.8628 (p) REVERT: T 65 PHE cc_start: 0.8612 (t80) cc_final: 0.8284 (t80) REVERT: T 66 VAL cc_start: 0.8924 (t) cc_final: 0.8646 (p) REVERT: T 79 ARG cc_start: 0.7765 (mtm110) cc_final: 0.7422 (mtm110) REVERT: T 95 GLN cc_start: 0.8760 (tt0) cc_final: 0.7935 (tt0) REVERT: T 96 THR cc_start: 0.8988 (m) cc_final: 0.8751 (p) REVERT: T 108 LYS cc_start: 0.8464 (mtmm) cc_final: 0.8091 (mtmm) REVERT: T 120 LYS cc_start: 0.8867 (tttp) cc_final: 0.8514 (mtpp) REVERT: U 90 MET cc_start: 0.7863 (mmm) cc_final: 0.7280 (mmm) REVERT: U 92 LEU cc_start: 0.8606 (mt) cc_final: 0.8335 (mt) REVERT: U 106 ASP cc_start: 0.8352 (m-30) cc_final: 0.7783 (m-30) REVERT: U 120 MET cc_start: 0.6976 (mtp) cc_final: 0.6756 (mtp) REVERT: U 126 LEU cc_start: 0.8656 (tp) cc_final: 0.8361 (tp) REVERT: U 129 ARG cc_start: 0.8057 (tpt90) cc_final: 0.7457 (tpt90) REVERT: V 59 LYS cc_start: 0.8914 (tttm) cc_final: 0.8585 (tttm) REVERT: V 64 ASN cc_start: 0.8591 (m-40) cc_final: 0.8326 (m-40) REVERT: V 84 MET cc_start: 0.7813 (mmm) cc_final: 0.7280 (tpp) REVERT: V 90 LEU cc_start: 0.8362 (mt) cc_final: 0.8142 (mm) REVERT: W 42 ARG cc_start: 0.7879 (mtm110) cc_final: 0.7182 (mtm110) REVERT: W 53 ARG cc_start: 0.8242 (ttp-110) cc_final: 0.7933 (ttp-170) REVERT: W 62 ILE cc_start: 0.8755 (mt) cc_final: 0.8550 (mm) REVERT: W 63 ARG cc_start: 0.7493 (mmm-85) cc_final: 0.6639 (mmm-85) REVERT: W 68 GLN cc_start: 0.8511 (tt0) cc_final: 0.8217 (tt0) REVERT: W 72 ARG cc_start: 0.8203 (mtm180) cc_final: 0.7691 (mtm180) REVERT: W 90 MET cc_start: 0.7339 (mmm) cc_final: 0.6837 (mmm) REVERT: W 108 ASN cc_start: 0.8564 (t0) cc_final: 0.8246 (t0) REVERT: W 116 ARG cc_start: 0.7203 (OUTLIER) cc_final: 0.6296 (ttm110) REVERT: X 26 ILE cc_start: 0.8721 (tp) cc_final: 0.8497 (tp) REVERT: X 58 LEU cc_start: 0.8539 (tp) cc_final: 0.7989 (tp) REVERT: X 61 PHE cc_start: 0.8619 (t80) cc_final: 0.8250 (t80) REVERT: X 62 LEU cc_start: 0.8574 (mt) cc_final: 0.8111 (mt) REVERT: X 67 ARG cc_start: 0.8489 (ttm110) cc_final: 0.7996 (ttm110) REVERT: X 72 TYR cc_start: 0.8471 (m-80) cc_final: 0.8165 (m-80) REVERT: X 75 HIS cc_start: 0.8203 (t70) cc_final: 0.7879 (t-90) REVERT: X 84 MET cc_start: 0.7920 (tpt) cc_final: 0.7307 (tpt) REVERT: X 88 TYR cc_start: 0.8323 (m-10) cc_final: 0.7488 (m-80) outliers start: 107 outliers final: 65 residues processed: 1651 average time/residue: 0.2959 time to fit residues: 771.5081 Evaluate side-chains 1659 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 1588 time to evaluate : 1.539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 654 ILE Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 795 HIS Chi-restraints excluded: chain A residue 860 ARG Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain C residue 145 CYS Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 199 THR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 335 SER Chi-restraints excluded: chain C residue 371 ASP Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 111 ARG Chi-restraints excluded: chain D residue 144 HIS Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 313 THR Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 165 THR Chi-restraints excluded: chain F residue 177 LYS Chi-restraints excluded: chain F residue 197 LYS Chi-restraints excluded: chain F residue 292 ILE Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 396 GLU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 269 THR Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 424 SER Chi-restraints excluded: chain H residue 88 MET Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 413 CYS Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 53 VAL Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 289 GLN Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 345 THR Chi-restraints excluded: chain I residue 416 LEU Chi-restraints excluded: chain I residue 422 LYS Chi-restraints excluded: chain I residue 433 ILE Chi-restraints excluded: chain J residue 169 GLU Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 419 THR Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 34 LEU Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 79 ILE Chi-restraints excluded: chain T residue 61 ILE Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain W residue 122 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 282 optimal weight: 3.9990 chunk 171 optimal weight: 0.9990 chunk 332 optimal weight: 0.8980 chunk 135 optimal weight: 2.9990 chunk 203 optimal weight: 1.9990 chunk 473 optimal weight: 9.9990 chunk 213 optimal weight: 0.9980 chunk 340 optimal weight: 0.9990 chunk 158 optimal weight: 2.9990 chunk 489 optimal weight: 10.0000 chunk 173 optimal weight: 0.5980 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 716 ASN A 795 HIS A2147 GLN C 29 GLN C 156 HIS C 310 GLN E 262 GLN E 335 ASN E 420 ASN G 115 ASN G 369 GLN G 408 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 121 GLN H 251 ASN I 85 GLN ** I 393 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 408 GLN J 226 GLN ** J 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 63 ASN S 73 ASN S 94 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3585 r_free = 0.3585 target = 0.121679 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3224 r_free = 0.3224 target = 0.099110 restraints weight = 78076.774| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3276 r_free = 0.3276 target = 0.102395 restraints weight = 33953.228| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.104501 restraints weight = 18724.081| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.3330 r_free = 0.3330 target = 0.105904 restraints weight = 12234.091| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3344 r_free = 0.3344 target = 0.106813 restraints weight = 9095.847| |-----------------------------------------------------------------------------| r_work (final): 0.3382 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7439 moved from start: 0.2590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 44474 Z= 0.159 Angle : 0.583 7.872 61121 Z= 0.310 Chirality : 0.044 0.292 6953 Planarity : 0.004 0.057 6933 Dihedral : 21.073 179.385 8098 Min Nonbonded Distance : 1.823 Molprobity Statistics. All-atom Clashscore : 8.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 2.58 % Allowed : 14.72 % Favored : 82.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.75 (0.12), residues: 4725 helix: 2.00 (0.11), residues: 2405 sheet: 0.54 (0.19), residues: 693 loop : 0.27 (0.15), residues: 1627 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.000 ARG B 185 TYR 0.025 0.002 TYR A 821 PHE 0.029 0.001 PHE V 61 TRP 0.050 0.002 TRP A 786 HIS 0.008 0.001 HIS G 429 Details of bonding type rmsd/Z covalent geometry : bond 0.00311 / 0.16 (44466) covalent geometry : angle 0.58238 / 0.31 (61112) hydrogen bonds : bond 0.04082 / 2.78 ( 2167) hydrogen bonds : angle 3.88811 / 2.87 ( 5976) metal coordination : bond 0.01520 / 0.62 ( 8) metal coordination : angle 2.67677 / 1.28 ( 9) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1722 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 1616 time to evaluate : 1.493 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 622 GLN cc_start: 0.8359 (mt0) cc_final: 0.8118 (mt0) REVERT: A 632 MET cc_start: 0.7957 (mmm) cc_final: 0.7461 (mmm) REVERT: A 635 LYS cc_start: 0.8742 (tppt) cc_final: 0.7913 (tppt) REVERT: A 653 THR cc_start: 0.8234 (m) cc_final: 0.7854 (p) REVERT: A 660 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8475 (mm) REVERT: A 696 LEU cc_start: 0.8565 (tp) cc_final: 0.8301 (tp) REVERT: A 698 TYR cc_start: 0.7720 (t80) cc_final: 0.7454 (t80) REVERT: A 729 LEU cc_start: 0.8505 (tp) cc_final: 0.8030 (tt) REVERT: A 733 GLN cc_start: 0.8465 (mm-40) cc_final: 0.8203 (mm-40) REVERT: A 738 LYS cc_start: 0.7484 (tptp) cc_final: 0.7271 (tptt) REVERT: A 751 ILE cc_start: 0.8668 (mm) cc_final: 0.8420 (pt) REVERT: A 752 LYS cc_start: 0.8278 (pttp) cc_final: 0.7892 (pttp) REVERT: A 754 PHE cc_start: 0.7362 (p90) cc_final: 0.6236 (p90) REVERT: A 759 TRP cc_start: 0.8547 (t60) cc_final: 0.8026 (t60) REVERT: A 760 GLN cc_start: 0.8048 (mt0) cc_final: 0.7527 (mm-40) REVERT: A 770 ARG cc_start: 0.7721 (mtt180) cc_final: 0.7248 (mtm180) REVERT: A 789 MET cc_start: 0.7415 (mmp) cc_final: 0.6835 (mmt) REVERT: A 806 TRP cc_start: 0.7310 (m-10) cc_final: 0.6910 (m-10) REVERT: A 811 LEU cc_start: 0.8395 (mt) cc_final: 0.7536 (mt) REVERT: A 825 LEU cc_start: 0.9123 (tp) cc_final: 0.8839 (tt) REVERT: A 836 PHE cc_start: 0.7901 (m-80) cc_final: 0.7233 (m-10) REVERT: A 842 LYS cc_start: 0.8694 (mtmm) cc_final: 0.8330 (mtpt) REVERT: A 863 LYS cc_start: 0.8314 (tptp) cc_final: 0.8045 (tptp) REVERT: A 866 ARG cc_start: 0.7784 (mtt180) cc_final: 0.7478 (mtm-85) REVERT: A 868 LEU cc_start: 0.8008 (mp) cc_final: 0.7765 (mm) REVERT: A 872 PHE cc_start: 0.8261 (m-80) cc_final: 0.8051 (m-10) REVERT: A 893 ILE cc_start: 0.8249 (mm) cc_final: 0.8038 (mm) REVERT: A 898 ARG cc_start: 0.8282 (mtp180) cc_final: 0.7685 (mtp85) REVERT: A 899 LYS cc_start: 0.8666 (mtmt) cc_final: 0.8054 (mtmt) REVERT: A 902 ASN cc_start: 0.7603 (m-40) cc_final: 0.6897 (m110) REVERT: A 924 SER cc_start: 0.8021 (t) cc_final: 0.7728 (p) REVERT: A 943 MET cc_start: 0.7157 (tpp) cc_final: 0.6849 (mmp) REVERT: A 952 GLU cc_start: 0.7903 (mm-30) cc_final: 0.7515 (mm-30) REVERT: A 966 ARG cc_start: 0.7443 (mtp85) cc_final: 0.7221 (mtp85) REVERT: A 971 ARG cc_start: 0.8189 (mtp85) cc_final: 0.7003 (mtt90) REVERT: A 973 VAL cc_start: 0.8646 (t) cc_final: 0.8312 (m) REVERT: A 976 GLU cc_start: 0.7332 (tm-30) cc_final: 0.7063 (tm-30) REVERT: A 1902 GLU cc_start: 0.7475 (tp30) cc_final: 0.6995 (tp30) REVERT: A 1921 GLU cc_start: 0.7632 (mp0) cc_final: 0.7309 (mp0) REVERT: A 1964 GLN cc_start: 0.8469 (mt0) cc_final: 0.7683 (mt0) REVERT: A 1974 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7362 (mm-30) REVERT: A 1984 GLU cc_start: 0.7478 (tp30) cc_final: 0.7034 (tp30) REVERT: A 2001 PRO cc_start: 0.8594 (Cg_exo) cc_final: 0.8301 (Cg_endo) REVERT: A 2010 LEU cc_start: 0.8474 (tp) cc_final: 0.8220 (mt) REVERT: A 2014 LEU cc_start: 0.8099 (mt) cc_final: 0.7664 (mm) REVERT: A 2022 HIS cc_start: 0.6846 (t70) cc_final: 0.6248 (t70) REVERT: A 2034 ASP cc_start: 0.7103 (t0) cc_final: 0.6828 (t70) REVERT: A 2036 ARG cc_start: 0.8404 (ttp80) cc_final: 0.7913 (ptt90) REVERT: A 2053 ARG cc_start: 0.7906 (ttm-80) cc_final: 0.7517 (ttm-80) REVERT: A 2066 THR cc_start: 0.8466 (t) cc_final: 0.8112 (p) REVERT: A 2068 MET cc_start: 0.7111 (mtt) cc_final: 0.6660 (mtm) REVERT: A 2072 LEU cc_start: 0.8487 (mt) cc_final: 0.7958 (mt) REVERT: A 2089 LEU cc_start: 0.8351 (tt) cc_final: 0.7685 (pp) REVERT: A 2116 LEU cc_start: 0.7746 (tp) cc_final: 0.6688 (tp) REVERT: A 2127 LEU cc_start: 0.8197 (mt) cc_final: 0.7874 (mm) REVERT: A 2131 ASP cc_start: 0.7855 (p0) cc_final: 0.7559 (p0) REVERT: A 2136 TYR cc_start: 0.7878 (t80) cc_final: 0.7639 (t80) REVERT: A 2139 ASP cc_start: 0.6718 (t0) cc_final: 0.6342 (t0) REVERT: A 2147 GLN cc_start: 0.7795 (tp40) cc_final: 0.7355 (tp40) REVERT: A 2149 GLN cc_start: 0.8329 (mt0) cc_final: 0.7999 (pt0) REVERT: A 2154 ARG cc_start: 0.7391 (ptp90) cc_final: 0.6884 (ptp90) REVERT: A 2178 LYS cc_start: 0.8168 (ttmt) cc_final: 0.7324 (mtpp) REVERT: A 2179 LYS cc_start: 0.8450 (tppp) cc_final: 0.8006 (tppp) REVERT: A 2181 ASN cc_start: 0.8318 (m110) cc_final: 0.7846 (p0) REVERT: A 2182 GLN cc_start: 0.8047 (mt0) cc_final: 0.7812 (mt0) REVERT: B 190 TYR cc_start: 0.7876 (t80) cc_final: 0.7561 (t80) REVERT: C 6 LEU cc_start: 0.8250 (tp) cc_final: 0.8038 (tp) REVERT: C 7 ASP cc_start: 0.8087 (m-30) cc_final: 0.7869 (m-30) REVERT: C 12 ASN cc_start: 0.7036 (m-40) cc_final: 0.6682 (m-40) REVERT: C 56 TYR cc_start: 0.7606 (m-80) cc_final: 0.7127 (m-80) REVERT: C 71 GLN cc_start: 0.7824 (tp40) cc_final: 0.6988 (tp40) REVERT: C 75 TRP cc_start: 0.8478 (m-10) cc_final: 0.7759 (m-10) REVERT: C 105 ILE cc_start: 0.8119 (mt) cc_final: 0.7816 (tp) REVERT: C 115 GLU cc_start: 0.7484 (mt-10) cc_final: 0.7188 (mp0) REVERT: C 134 ARG cc_start: 0.7632 (tpt-90) cc_final: 0.7155 (tpt-90) REVERT: C 156 HIS cc_start: 0.8406 (m90) cc_final: 0.8073 (m-70) REVERT: C 167 LYS cc_start: 0.8367 (mttt) cc_final: 0.7966 (mppt) REVERT: C 178 LYS cc_start: 0.8348 (ttpp) cc_final: 0.8135 (ttpp) REVERT: C 184 LEU cc_start: 0.8524 (tp) cc_final: 0.8071 (tt) REVERT: C 187 ILE cc_start: 0.8931 (mt) cc_final: 0.8558 (mm) REVERT: C 190 TYR cc_start: 0.8122 (t80) cc_final: 0.7658 (t80) REVERT: C 204 GLN cc_start: 0.8355 (tp40) cc_final: 0.7758 (mm-40) REVERT: C 208 ASP cc_start: 0.7286 (m-30) cc_final: 0.6939 (m-30) REVERT: C 221 ASP cc_start: 0.7849 (m-30) cc_final: 0.7273 (t0) REVERT: C 225 LEU cc_start: 0.8086 (mt) cc_final: 0.7817 (mt) REVERT: C 279 GLU cc_start: 0.7246 (tp30) cc_final: 0.6710 (tp30) REVERT: C 280 ILE cc_start: 0.8583 (mm) cc_final: 0.8323 (mp) REVERT: C 281 LEU cc_start: 0.8848 (mt) cc_final: 0.8573 (mm) REVERT: C 296 GLU cc_start: 0.7360 (mm-30) cc_final: 0.6721 (tp30) REVERT: C 302 ILE cc_start: 0.8423 (mt) cc_final: 0.8145 (tt) REVERT: C 303 GLN cc_start: 0.8071 (mt0) cc_final: 0.7809 (mt0) REVERT: C 332 ARG cc_start: 0.7896 (tpt-90) cc_final: 0.7268 (tpp80) REVERT: C 336 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7514 (mm-30) REVERT: C 358 TYR cc_start: 0.7698 (t80) cc_final: 0.7231 (t80) REVERT: C 361 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7415 (mm-30) REVERT: C 368 GLU cc_start: 0.7676 (tp30) cc_final: 0.7270 (tp30) REVERT: D 145 GLN cc_start: 0.8104 (mt0) cc_final: 0.7771 (mt0) REVERT: D 148 ARG cc_start: 0.8684 (mtt180) cc_final: 0.7970 (mmt180) REVERT: E 13 GLN cc_start: 0.6741 (tp40) cc_final: 0.6490 (tp40) REVERT: E 15 ILE cc_start: 0.8542 (mm) cc_final: 0.8299 (mt) REVERT: E 17 SER cc_start: 0.7981 (m) cc_final: 0.7457 (t) REVERT: E 54 GLU cc_start: 0.7627 (mt-10) cc_final: 0.7327 (mm-30) REVERT: E 59 LYS cc_start: 0.8541 (mtmt) cc_final: 0.8297 (mtmt) REVERT: E 60 LYS cc_start: 0.8144 (mtpp) cc_final: 0.7642 (ttmm) REVERT: E 61 MET cc_start: 0.7347 (mmm) cc_final: 0.7006 (mmm) REVERT: E 113 MET cc_start: 0.7637 (tpt) cc_final: 0.7378 (tpp) REVERT: E 127 THR cc_start: 0.8279 (m) cc_final: 0.7894 (p) REVERT: E 158 ILE cc_start: 0.8714 (mt) cc_final: 0.8317 (tp) REVERT: E 168 LYS cc_start: 0.8089 (ttmt) cc_final: 0.7531 (ttmt) REVERT: E 171 LYS cc_start: 0.7735 (tptt) cc_final: 0.7426 (tptt) REVERT: E 178 GLU cc_start: 0.7070 (tm-30) cc_final: 0.6839 (tm-30) REVERT: E 179 SER cc_start: 0.8089 (m) cc_final: 0.7545 (p) REVERT: E 186 GLU cc_start: 0.6371 (mp0) cc_final: 0.6153 (mp0) REVERT: E 200 VAL cc_start: 0.8372 (t) cc_final: 0.7735 (p) REVERT: E 201 LYS cc_start: 0.8013 (tptm) cc_final: 0.7780 (tptm) REVERT: E 202 ARG cc_start: 0.7645 (ttt-90) cc_final: 0.7264 (ttt90) REVERT: E 212 GLU cc_start: 0.7636 (tt0) cc_final: 0.7016 (tm-30) REVERT: E 219 GLU cc_start: 0.7436 (pt0) cc_final: 0.7176 (pt0) REVERT: E 230 LYS cc_start: 0.8222 (mttt) cc_final: 0.7645 (mttm) REVERT: E 244 ASP cc_start: 0.7569 (m-30) cc_final: 0.7141 (m-30) REVERT: E 260 MET cc_start: 0.7567 (mmm) cc_final: 0.7199 (mmm) REVERT: E 265 LYS cc_start: 0.7764 (mtmm) cc_final: 0.7354 (mtmm) REVERT: E 281 LYS cc_start: 0.7888 (mttt) cc_final: 0.7500 (ttmm) REVERT: E 284 ASN cc_start: 0.7672 (m-40) cc_final: 0.6762 (t0) REVERT: E 285 LYS cc_start: 0.8100 (ttmm) cc_final: 0.7749 (ttmm) REVERT: E 286 TYR cc_start: 0.8121 (m-10) cc_final: 0.7863 (m-10) REVERT: E 288 ASP cc_start: 0.7613 (m-30) cc_final: 0.7393 (m-30) REVERT: E 331 SER cc_start: 0.8716 (t) cc_final: 0.8230 (p) REVERT: E 371 MET cc_start: 0.8224 (mtt) cc_final: 0.7930 (mtp) REVERT: E 388 GLU cc_start: 0.7557 (tp30) cc_final: 0.6709 (tp30) REVERT: E 392 ASN cc_start: 0.8281 (m-40) cc_final: 0.7924 (m110) REVERT: E 427 LYS cc_start: 0.7900 (ttpp) cc_final: 0.7498 (tttp) REVERT: E 441 LYS cc_start: 0.8217 (mttt) cc_final: 0.7947 (mttt) REVERT: E 455 MET cc_start: -0.0788 (OUTLIER) cc_final: -0.1000 (mmm) REVERT: F 38 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7372 (mm-30) REVERT: F 88 MET cc_start: 0.7659 (mmp) cc_final: 0.7369 (mmp) REVERT: F 117 GLU cc_start: 0.7442 (tp30) cc_final: 0.6727 (tp30) REVERT: F 120 THR cc_start: 0.8058 (m) cc_final: 0.7669 (p) REVERT: F 123 PHE cc_start: 0.8111 (m-10) cc_final: 0.7745 (m-80) REVERT: F 126 SER cc_start: 0.8652 (m) cc_final: 0.7750 (p) REVERT: F 133 GLU cc_start: 0.6931 (pt0) cc_final: 0.6538 (pt0) REVERT: F 139 GLU cc_start: 0.7038 (tt0) cc_final: 0.6716 (tt0) REVERT: F 146 GLN cc_start: 0.8020 (tt0) cc_final: 0.7732 (tt0) REVERT: F 147 ILE cc_start: 0.8224 (mt) cc_final: 0.7965 (mm) REVERT: F 160 LYS cc_start: 0.7796 (ttpt) cc_final: 0.7316 (ttpt) REVERT: F 163 LEU cc_start: 0.8160 (mt) cc_final: 0.7704 (mt) REVERT: F 167 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7386 (mp0) REVERT: F 191 ASP cc_start: 0.7644 (m-30) cc_final: 0.7294 (m-30) REVERT: F 192 VAL cc_start: 0.8184 (t) cc_final: 0.7729 (m) REVERT: F 202 ILE cc_start: 0.8784 (mt) cc_final: 0.8553 (mm) REVERT: F 233 GLN cc_start: 0.8611 (tt0) cc_final: 0.8396 (tt0) REVERT: F 248 ASP cc_start: 0.7340 (m-30) cc_final: 0.6998 (m-30) REVERT: F 264 ASP cc_start: 0.7603 (t0) cc_final: 0.7282 (t0) REVERT: F 269 LYS cc_start: 0.8156 (mmtp) cc_final: 0.7779 (mtpp) REVERT: F 282 GLU cc_start: 0.7704 (mt-10) cc_final: 0.7259 (mt-10) REVERT: F 285 GLU cc_start: 0.7603 (mt-10) cc_final: 0.7284 (mt-10) REVERT: F 292 ILE cc_start: 0.8645 (OUTLIER) cc_final: 0.8344 (mt) REVERT: F 323 VAL cc_start: 0.8504 (t) cc_final: 0.8116 (p) REVERT: F 328 THR cc_start: 0.8266 (t) cc_final: 0.7935 (m) REVERT: F 368 LYS cc_start: 0.8362 (ttmt) cc_final: 0.8040 (ttmm) REVERT: F 378 GLU cc_start: 0.7343 (mm-30) cc_final: 0.7025 (tp30) REVERT: F 404 GLN cc_start: 0.8122 (mt0) cc_final: 0.7823 (mt0) REVERT: F 419 THR cc_start: 0.8357 (p) cc_final: 0.7848 (t) REVERT: F 422 GLN cc_start: 0.7263 (mm-40) cc_final: 0.6930 (mm110) REVERT: F 427 LYS cc_start: 0.7860 (mmtt) cc_final: 0.7501 (mmtt) REVERT: G 13 GLN cc_start: 0.6915 (tm-30) cc_final: 0.6661 (tm-30) REVERT: G 22 LYS cc_start: 0.8409 (mmtm) cc_final: 0.8023 (mmtt) REVERT: G 37 SER cc_start: 0.8743 (m) cc_final: 0.7916 (t) REVERT: G 60 LYS cc_start: 0.8337 (ptmt) cc_final: 0.7836 (ptpp) REVERT: G 66 VAL cc_start: 0.8691 (t) cc_final: 0.8371 (m) REVERT: G 90 LYS cc_start: 0.8218 (tttt) cc_final: 0.7944 (tttt) REVERT: G 96 MET cc_start: 0.7219 (ttt) cc_final: 0.7004 (ttp) REVERT: G 102 TYR cc_start: 0.7692 (m-80) cc_final: 0.7373 (m-80) REVERT: G 105 GLU cc_start: 0.7137 (mt-10) cc_final: 0.6571 (mt-10) REVERT: G 113 MET cc_start: 0.7792 (tpp) cc_final: 0.7543 (tpp) REVERT: G 126 GLU cc_start: 0.7291 (mt-10) cc_final: 0.6716 (mt-10) REVERT: G 132 GLU cc_start: 0.7014 (mt-10) cc_final: 0.6721 (mt-10) REVERT: G 138 LEU cc_start: 0.8480 (tp) cc_final: 0.8174 (mp) REVERT: G 142 GLU cc_start: 0.7158 (mt-10) cc_final: 0.6260 (mt-10) REVERT: G 152 LYS cc_start: 0.7656 (mttm) cc_final: 0.6488 (mtmt) REVERT: G 155 SER cc_start: 0.7879 (p) cc_final: 0.7452 (t) REVERT: G 159 ILE cc_start: 0.8031 (mt) cc_final: 0.7823 (mm) REVERT: G 161 LEU cc_start: 0.7945 (mt) cc_final: 0.7615 (mp) REVERT: G 162 LYS cc_start: 0.8144 (ttmt) cc_final: 0.7645 (ttpp) REVERT: G 165 LYS cc_start: 0.8008 (pttp) cc_final: 0.7528 (pptt) REVERT: G 170 LEU cc_start: 0.8383 (mt) cc_final: 0.8119 (mm) REVERT: G 173 ASP cc_start: 0.8193 (t70) cc_final: 0.7876 (t70) REVERT: G 182 LYS cc_start: 0.8479 (mtpp) cc_final: 0.7947 (mtpp) REVERT: G 183 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7451 (mm-30) REVERT: G 201 LYS cc_start: 0.7782 (mmtm) cc_final: 0.7392 (mmtm) REVERT: G 207 ASP cc_start: 0.7725 (p0) cc_final: 0.7302 (p0) REVERT: G 209 TYR cc_start: 0.7919 (m-80) cc_final: 0.7380 (m-80) REVERT: G 221 VAL cc_start: 0.8172 (m) cc_final: 0.7579 (p) REVERT: G 225 LYS cc_start: 0.8299 (mmpt) cc_final: 0.8047 (mmpt) REVERT: G 227 ASP cc_start: 0.7181 (t0) cc_final: 0.6846 (t0) REVERT: G 230 LYS cc_start: 0.7599 (mmmt) cc_final: 0.7209 (mttm) REVERT: G 242 ASP cc_start: 0.7103 (m-30) cc_final: 0.6600 (m-30) REVERT: G 247 ASN cc_start: 0.8311 (m-40) cc_final: 0.8023 (m110) REVERT: G 264 MET cc_start: 0.7676 (mmm) cc_final: 0.7452 (mmm) REVERT: G 268 LYS cc_start: 0.8323 (mttt) cc_final: 0.8021 (mttp) REVERT: G 279 ILE cc_start: 0.8222 (mm) cc_final: 0.7966 (mt) REVERT: G 281 LYS cc_start: 0.8283 (mtpp) cc_final: 0.7869 (ttmm) REVERT: G 286 TYR cc_start: 0.8584 (m-10) cc_final: 0.8138 (m-80) REVERT: G 293 GLU cc_start: 0.7293 (tt0) cc_final: 0.6919 (tt0) REVERT: G 302 ASP cc_start: 0.7895 (t0) cc_final: 0.7544 (t0) REVERT: G 303 GLU cc_start: 0.7264 (mm-30) cc_final: 0.6937 (mm-30) REVERT: G 323 ILE cc_start: 0.8445 (mt) cc_final: 0.8228 (mt) REVERT: G 346 SER cc_start: 0.8090 (m) cc_final: 0.7480 (p) REVERT: G 356 ASP cc_start: 0.7486 (t0) cc_final: 0.6949 (t0) REVERT: G 370 GLU cc_start: 0.8072 (mt-10) cc_final: 0.7645 (mt-10) REVERT: G 382 GLU cc_start: 0.7716 (mt-10) cc_final: 0.7470 (mt-10) REVERT: G 392 ASN cc_start: 0.8392 (m-40) cc_final: 0.7921 (m110) REVERT: G 420 ASN cc_start: 0.7820 (t0) cc_final: 0.7449 (t0) REVERT: G 431 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7290 (mt-10) REVERT: G 432 GLU cc_start: 0.7441 (tt0) cc_final: 0.7108 (tt0) REVERT: G 435 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7483 (mt-10) REVERT: G 441 LYS cc_start: 0.8365 (mttt) cc_final: 0.7933 (mtpp) REVERT: G 446 ILE cc_start: 0.8243 (mt) cc_final: 0.8013 (mm) REVERT: H 18 ARG cc_start: 0.7607 (mtp85) cc_final: 0.7350 (mmm-85) REVERT: H 67 LYS cc_start: 0.8356 (mttt) cc_final: 0.7893 (mttt) REVERT: H 92 GLN cc_start: 0.8326 (mm-40) cc_final: 0.7965 (mm-40) REVERT: H 107 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7316 (mt-10) REVERT: H 124 ARG cc_start: 0.8256 (mtp85) cc_final: 0.7943 (mtp85) REVERT: H 125 ARG cc_start: 0.7486 (mtm-85) cc_final: 0.7171 (mmm-85) REVERT: H 133 GLU cc_start: 0.7219 (tt0) cc_final: 0.6932 (tt0) REVERT: H 142 VAL cc_start: 0.8599 (t) cc_final: 0.8175 (m) REVERT: H 160 LYS cc_start: 0.8194 (mttt) cc_final: 0.7511 (mttt) REVERT: H 164 LYS cc_start: 0.8036 (pttt) cc_final: 0.7818 (pttt) REVERT: H 167 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7691 (mt-10) REVERT: H 168 MET cc_start: 0.7254 (ttm) cc_final: 0.6747 (ttm) REVERT: H 169 GLU cc_start: 0.7569 (tt0) cc_final: 0.7064 (tt0) REVERT: H 178 MET cc_start: 0.8172 (tpp) cc_final: 0.7286 (tpp) REVERT: H 182 LEU cc_start: 0.8816 (mt) cc_final: 0.8257 (mt) REVERT: H 186 LYS cc_start: 0.8525 (ttpt) cc_final: 0.8147 (mtpt) REVERT: H 202 ILE cc_start: 0.7952 (mt) cc_final: 0.7521 (pt) REVERT: H 204 LYS cc_start: 0.8292 (mtpt) cc_final: 0.8005 (mtpt) REVERT: H 221 GLN cc_start: 0.7505 (mt0) cc_final: 0.7238 (mt0) REVERT: H 232 LEU cc_start: 0.8011 (OUTLIER) cc_final: 0.7622 (tp) REVERT: H 236 LYS cc_start: 0.8288 (ttmt) cc_final: 0.7915 (ptmt) REVERT: H 238 VAL cc_start: 0.8242 (t) cc_final: 0.7978 (p) REVERT: H 255 GLN cc_start: 0.7943 (mm110) cc_final: 0.7568 (mm110) REVERT: H 267 GLU cc_start: 0.6968 (mt-10) cc_final: 0.6492 (mt-10) REVERT: H 271 GLU cc_start: 0.7697 (mp0) cc_final: 0.7414 (mp0) REVERT: H 279 LYS cc_start: 0.8347 (tppt) cc_final: 0.7776 (mmmm) REVERT: H 288 LYS cc_start: 0.8207 (mtmt) cc_final: 0.7758 (mtpp) REVERT: H 332 ILE cc_start: 0.8653 (mt) cc_final: 0.8192 (tt) REVERT: H 348 ILE cc_start: 0.8180 (tp) cc_final: 0.7464 (mp) REVERT: H 349 ASP cc_start: 0.7390 (p0) cc_final: 0.7067 (p0) REVERT: H 352 ASP cc_start: 0.7587 (m-30) cc_final: 0.7145 (m-30) REVERT: H 358 SER cc_start: 0.8767 (m) cc_final: 0.8334 (p) REVERT: H 365 LYS cc_start: 0.8281 (mtpt) cc_final: 0.8037 (mtpt) REVERT: H 366 ASP cc_start: 0.7431 (m-30) cc_final: 0.7098 (m-30) REVERT: H 368 LYS cc_start: 0.8680 (ttmt) cc_final: 0.8376 (ttpt) REVERT: H 381 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7361 (mp0) REVERT: H 396 GLU cc_start: 0.7259 (mt-10) cc_final: 0.7037 (mp0) REVERT: H 404 GLN cc_start: 0.8151 (mt0) cc_final: 0.7847 (mt0) REVERT: H 415 LYS cc_start: 0.8794 (tptt) cc_final: 0.8458 (tppp) REVERT: H 417 LYS cc_start: 0.8651 (mtmt) cc_final: 0.8291 (mtmt) REVERT: H 447 GLN cc_start: 0.6909 (tt0) cc_final: 0.6707 (tt0) REVERT: I 19 SER cc_start: 0.8715 (m) cc_final: 0.8037 (p) REVERT: I 34 GLN cc_start: 0.7775 (tm-30) cc_final: 0.7211 (tm-30) REVERT: I 42 GLN cc_start: 0.8233 (mm110) cc_final: 0.7999 (mm-40) REVERT: I 43 GLU cc_start: 0.7763 (mp0) cc_final: 0.6834 (mp0) REVERT: I 44 ASN cc_start: 0.8028 (t0) cc_final: 0.7631 (t0) REVERT: I 47 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7106 (mt-10) REVERT: I 59 LYS cc_start: 0.8549 (mttp) cc_final: 0.8302 (mttp) REVERT: I 86 GLU cc_start: 0.8162 (tp30) cc_final: 0.7959 (tp30) REVERT: I 87 LEU cc_start: 0.8350 (mt) cc_final: 0.8114 (mm) REVERT: I 90 LYS cc_start: 0.8067 (pttt) cc_final: 0.7731 (pttt) REVERT: I 107 LYS cc_start: 0.7734 (pttm) cc_final: 0.7490 (pttp) REVERT: I 110 GLU cc_start: 0.7931 (tp30) cc_final: 0.7232 (tp30) REVERT: I 124 ILE cc_start: 0.8702 (mt) cc_final: 0.8359 (tp) REVERT: I 125 LYS cc_start: 0.8164 (ttpp) cc_final: 0.7939 (ttpt) REVERT: I 128 LYS cc_start: 0.8082 (mmmt) cc_final: 0.7784 (mmmm) REVERT: I 132 GLU cc_start: 0.7187 (tt0) cc_final: 0.6873 (tt0) REVERT: I 137 GLU cc_start: 0.7324 (tt0) cc_final: 0.6954 (tt0) REVERT: I 138 LEU cc_start: 0.8377 (tp) cc_final: 0.8093 (tt) REVERT: I 161 LEU cc_start: 0.8481 (mt) cc_final: 0.8246 (mm) REVERT: I 171 LYS cc_start: 0.8667 (ttmt) cc_final: 0.8152 (ttmm) REVERT: I 179 SER cc_start: 0.8326 (m) cc_final: 0.7870 (t) REVERT: I 184 ARG cc_start: 0.7410 (mtt180) cc_final: 0.7056 (mtt180) REVERT: I 201 LYS cc_start: 0.8181 (ttmt) cc_final: 0.7431 (ttmt) REVERT: I 216 GLU cc_start: 0.7379 (tt0) cc_final: 0.7017 (tt0) REVERT: I 219 GLU cc_start: 0.7466 (tp30) cc_final: 0.6984 (tp30) REVERT: I 223 LEU cc_start: 0.8699 (tp) cc_final: 0.8483 (tp) REVERT: I 227 ASP cc_start: 0.7314 (t0) cc_final: 0.7072 (t0) REVERT: I 230 LYS cc_start: 0.8129 (mttp) cc_final: 0.7466 (mttp) REVERT: I 249 ARG cc_start: 0.6980 (mtp85) cc_final: 0.6779 (mtp85) REVERT: I 256 ILE cc_start: 0.8436 (tp) cc_final: 0.8189 (tp) REVERT: I 260 MET cc_start: 0.7441 (mtp) cc_final: 0.7119 (mtp) REVERT: I 268 LYS cc_start: 0.8247 (mtmt) cc_final: 0.7876 (mtmm) REVERT: I 274 LYS cc_start: 0.8356 (tptt) cc_final: 0.7923 (tptt) REVERT: I 305 HIS cc_start: 0.8543 (p90) cc_final: 0.8316 (p-80) REVERT: I 310 GLU cc_start: 0.7848 (mt-10) cc_final: 0.7624 (mt-10) REVERT: I 353 ASP cc_start: 0.7227 (m-30) cc_final: 0.6896 (m-30) REVERT: I 362 ARG cc_start: 0.8210 (ttp80) cc_final: 0.7930 (ttp80) REVERT: I 415 LEU cc_start: 0.7954 (mt) cc_final: 0.7655 (mm) REVERT: I 427 LYS cc_start: 0.8529 (tttt) cc_final: 0.8258 (tttt) REVERT: I 428 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7386 (pp20) REVERT: I 432 GLU cc_start: 0.7464 (tt0) cc_final: 0.7158 (tt0) REVERT: I 434 SER cc_start: 0.8519 (m) cc_final: 0.8064 (p) REVERT: I 435 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7380 (mm-30) REVERT: I 441 LYS cc_start: 0.8241 (mttm) cc_final: 0.7783 (mttm) REVERT: J 20 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7356 (mt-10) REVERT: J 22 ILE cc_start: 0.8386 (mt) cc_final: 0.7587 (mm) REVERT: J 38 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7330 (mm-30) REVERT: J 62 MET cc_start: 0.7629 (ttt) cc_final: 0.7405 (ttp) REVERT: J 83 LYS cc_start: 0.8258 (mtmm) cc_final: 0.7973 (mtmm) REVERT: J 98 THR cc_start: 0.8155 (m) cc_final: 0.7909 (t) REVERT: J 115 LYS cc_start: 0.7974 (mtmt) cc_final: 0.7609 (mtmt) REVERT: J 117 GLU cc_start: 0.7594 (tp30) cc_final: 0.6973 (tp30) REVERT: J 120 THR cc_start: 0.8059 (m) cc_final: 0.7779 (p) REVERT: J 129 VAL cc_start: 0.8577 (t) cc_final: 0.8158 (m) REVERT: J 133 GLU cc_start: 0.7327 (pt0) cc_final: 0.7045 (pt0) REVERT: J 139 GLU cc_start: 0.6742 (tt0) cc_final: 0.6407 (tt0) REVERT: J 171 ILE cc_start: 0.7979 (tt) cc_final: 0.7578 (tp) REVERT: J 180 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7351 (mt-10) REVERT: J 184 LYS cc_start: 0.8028 (mttp) cc_final: 0.7762 (mttp) REVERT: J 194 THR cc_start: 0.7777 (t) cc_final: 0.7440 (p) REVERT: J 234 LYS cc_start: 0.8175 (mtpt) cc_final: 0.7709 (mtpp) REVERT: J 269 LYS cc_start: 0.8201 (mmtp) cc_final: 0.7618 (mmtp) REVERT: J 270 SER cc_start: 0.8133 (p) cc_final: 0.7770 (t) REVERT: J 274 GLU cc_start: 0.7253 (mm-30) cc_final: 0.6821 (mm-30) REVERT: J 299 ASP cc_start: 0.7397 (t0) cc_final: 0.6506 (t0) REVERT: J 300 GLU cc_start: 0.7417 (mp0) cc_final: 0.6547 (mp0) REVERT: J 305 ASP cc_start: 0.7746 (p0) cc_final: 0.7311 (p0) REVERT: J 326 MET cc_start: 0.8276 (mtm) cc_final: 0.7994 (mtt) REVERT: J 348 ILE cc_start: 0.8188 (tp) cc_final: 0.7978 (mm) REVERT: J 352 ASP cc_start: 0.7649 (m-30) cc_final: 0.7209 (t0) REVERT: J 358 SER cc_start: 0.8883 (m) cc_final: 0.8446 (p) REVERT: J 362 TYR cc_start: 0.8252 (m-80) cc_final: 0.7801 (m-80) REVERT: J 365 LYS cc_start: 0.7564 (ttpp) cc_final: 0.7214 (ttpp) REVERT: J 366 ASP cc_start: 0.7678 (m-30) cc_final: 0.7051 (m-30) REVERT: J 376 GLU cc_start: 0.7507 (tt0) cc_final: 0.7235 (tt0) REVERT: J 389 VAL cc_start: 0.8259 (t) cc_final: 0.7960 (p) REVERT: J 395 LEU cc_start: 0.8844 (mt) cc_final: 0.8558 (mp) REVERT: J 414 ARG cc_start: 0.7590 (mtp-110) cc_final: 0.7254 (mtp-110) REVERT: J 415 LYS cc_start: 0.8615 (tptt) cc_final: 0.8249 (mmmt) REVERT: J 417 LYS cc_start: 0.8323 (mmtm) cc_final: 0.8019 (mmtm) REVERT: J 430 TYR cc_start: 0.8054 (t80) cc_final: 0.7793 (t80) REVERT: J 447 GLN cc_start: 0.7187 (pt0) cc_final: 0.6921 (pt0) REVERT: Q 23 LEU cc_start: 0.7627 (mt) cc_final: 0.7279 (mt) REVERT: Q 29 ARG cc_start: 0.7866 (ttm170) cc_final: 0.6921 (ttm170) REVERT: Q 32 ARG cc_start: 0.7758 (ttp80) cc_final: 0.7327 (ttp80) REVERT: Q 42 ARG cc_start: 0.7517 (mtp-110) cc_final: 0.6723 (mtp-110) REVERT: Q 50 TYR cc_start: 0.8005 (t80) cc_final: 0.7681 (t80) REVERT: Q 51 LEU cc_start: 0.8619 (tp) cc_final: 0.8011 (tp) REVERT: Q 55 LEU cc_start: 0.8635 (mt) cc_final: 0.8342 (mt) REVERT: Q 79 ILE cc_start: 0.7842 (pt) cc_final: 0.6697 (pt) REVERT: Q 81 ARG cc_start: 0.7905 (tpt170) cc_final: 0.7133 (tpt170) REVERT: Q 82 HIS cc_start: 0.8115 (m170) cc_final: 0.7769 (m90) REVERT: Q 84 GLN cc_start: 0.8502 (tp40) cc_final: 0.8283 (tp40) REVERT: Q 93 LEU cc_start: 0.8487 (mt) cc_final: 0.8249 (mt) REVERT: Q 96 LEU cc_start: 0.8781 (tp) cc_final: 0.8481 (tp) REVERT: Q 97 LEU cc_start: 0.8610 (mt) cc_final: 0.8331 (mt) REVERT: Q 101 THR cc_start: 0.8850 (m) cc_final: 0.8356 (p) REVERT: Q 102 ILE cc_start: 0.7831 (OUTLIER) cc_final: 0.7597 (mp) REVERT: R 42 TYR cc_start: 0.7606 (t80) cc_final: 0.7251 (t80) REVERT: R 62 MET cc_start: 0.8067 (mmm) cc_final: 0.7805 (mmm) REVERT: R 65 PHE cc_start: 0.8429 (t80) cc_final: 0.8059 (t80) REVERT: R 85 LYS cc_start: 0.8834 (mttp) cc_final: 0.8513 (mttp) REVERT: R 108 LYS cc_start: 0.8193 (ptpt) cc_final: 0.7861 (ptpt) REVERT: R 109 HIS cc_start: 0.7875 (m-70) cc_final: 0.7526 (m-70) REVERT: R 113 GLU cc_start: 0.8274 (mm-30) cc_final: 0.7995 (mm-30) REVERT: R 120 LYS cc_start: 0.8896 (tttp) cc_final: 0.8235 (tttp) REVERT: S 15 LYS cc_start: 0.8308 (mtmm) cc_final: 0.8094 (mtmm) REVERT: S 29 ARG cc_start: 0.8320 (ttp-170) cc_final: 0.8032 (ttt180) REVERT: S 34 LEU cc_start: 0.8842 (mt) cc_final: 0.8476 (mt) REVERT: S 50 TYR cc_start: 0.7859 (t80) cc_final: 0.6798 (t80) REVERT: S 54 VAL cc_start: 0.9072 (t) cc_final: 0.8794 (p) REVERT: S 55 LEU cc_start: 0.9110 (mt) cc_final: 0.8820 (mt) REVERT: S 56 GLU cc_start: 0.8513 (tt0) cc_final: 0.8117 (tt0) REVERT: S 57 TYR cc_start: 0.8281 (t80) cc_final: 0.7963 (t80) REVERT: S 59 THR cc_start: 0.8741 (m) cc_final: 0.8442 (p) REVERT: S 63 LEU cc_start: 0.8946 (mm) cc_final: 0.8732 (mm) REVERT: S 68 ASN cc_start: 0.8557 (m-40) cc_final: 0.8248 (m-40) REVERT: S 81 ARG cc_start: 0.8429 (tpt170) cc_final: 0.7296 (tpt170) REVERT: S 83 LEU cc_start: 0.8840 (mt) cc_final: 0.8483 (tt) REVERT: S 85 LEU cc_start: 0.8601 (mt) cc_final: 0.8294 (mt) REVERT: S 89 ASN cc_start: 0.8463 (m-40) cc_final: 0.8238 (m-40) REVERT: S 95 LYS cc_start: 0.8768 (ttmt) cc_final: 0.8385 (ttmt) REVERT: S 115 LEU cc_start: 0.8764 (mt) cc_final: 0.8549 (mm) REVERT: T 43 LYS cc_start: 0.8914 (mttt) cc_final: 0.8602 (mttt) REVERT: T 61 ILE cc_start: 0.8888 (OUTLIER) cc_final: 0.8477 (mt) REVERT: T 62 MET cc_start: 0.8353 (mmm) cc_final: 0.8047 (mmm) REVERT: T 63 ASN cc_start: 0.8542 (t0) cc_final: 0.8303 (t0) REVERT: T 64 SER cc_start: 0.8982 (t) cc_final: 0.8605 (p) REVERT: T 65 PHE cc_start: 0.8568 (t80) cc_final: 0.8364 (t80) REVERT: T 66 VAL cc_start: 0.8934 (t) cc_final: 0.8692 (p) REVERT: T 79 ARG cc_start: 0.7745 (mtm110) cc_final: 0.7351 (mtm110) REVERT: T 95 GLN cc_start: 0.8775 (tt0) cc_final: 0.7933 (tt0) REVERT: T 96 THR cc_start: 0.8955 (m) cc_final: 0.8729 (p) REVERT: T 101 LEU cc_start: 0.8667 (OUTLIER) cc_final: 0.8297 (mm) REVERT: T 108 LYS cc_start: 0.8483 (mtmm) cc_final: 0.8133 (mtmm) REVERT: T 120 LYS cc_start: 0.8848 (tttp) cc_final: 0.8513 (mtpp) REVERT: U 90 MET cc_start: 0.7867 (mmm) cc_final: 0.7240 (mmm) REVERT: U 92 LEU cc_start: 0.8586 (mt) cc_final: 0.8333 (mt) REVERT: U 106 ASP cc_start: 0.8333 (m-30) cc_final: 0.7761 (m-30) REVERT: U 120 MET cc_start: 0.7000 (mtp) cc_final: 0.6759 (mtp) REVERT: U 126 LEU cc_start: 0.8608 (tp) cc_final: 0.8296 (tp) REVERT: U 129 ARG cc_start: 0.8003 (tpt90) cc_final: 0.7370 (tpt90) REVERT: V 59 LYS cc_start: 0.8881 (tttm) cc_final: 0.8546 (tttm) REVERT: V 64 ASN cc_start: 0.8583 (m-40) cc_final: 0.8289 (m-40) REVERT: V 84 MET cc_start: 0.7858 (mmm) cc_final: 0.7150 (tpp) REVERT: W 42 ARG cc_start: 0.7915 (mtm110) cc_final: 0.7168 (mtm110) REVERT: W 52 ARG cc_start: 0.8134 (mtm-85) cc_final: 0.7523 (mtm-85) REVERT: W 53 ARG cc_start: 0.8261 (ttp-110) cc_final: 0.7945 (ttp-170) REVERT: W 62 ILE cc_start: 0.8722 (mt) cc_final: 0.8514 (mm) REVERT: W 63 ARG cc_start: 0.7456 (mmm-85) cc_final: 0.6605 (mmm-85) REVERT: W 68 GLN cc_start: 0.8521 (tt0) cc_final: 0.8228 (tt0) REVERT: W 72 ARG cc_start: 0.8193 (mtm180) cc_final: 0.7681 (mtm180) REVERT: W 90 MET cc_start: 0.7338 (mmm) cc_final: 0.6830 (mmm) REVERT: W 108 ASN cc_start: 0.8519 (t0) cc_final: 0.8222 (t0) REVERT: W 116 ARG cc_start: 0.7230 (OUTLIER) cc_final: 0.6263 (ttm110) REVERT: X 26 ILE cc_start: 0.8660 (tp) cc_final: 0.8451 (tp) REVERT: X 58 LEU cc_start: 0.8537 (tp) cc_final: 0.7991 (tp) REVERT: X 61 PHE cc_start: 0.8650 (t80) cc_final: 0.8267 (t80) REVERT: X 62 LEU cc_start: 0.8610 (mt) cc_final: 0.8119 (mt) REVERT: X 67 ARG cc_start: 0.8448 (ttm110) cc_final: 0.7963 (ttm110) REVERT: X 72 TYR cc_start: 0.8530 (m-80) cc_final: 0.8195 (m-80) REVERT: X 75 HIS cc_start: 0.8204 (t70) cc_final: 0.7997 (t-90) REVERT: X 84 MET cc_start: 0.7934 (tpt) cc_final: 0.7334 (tpt) REVERT: X 88 TYR cc_start: 0.8320 (m-10) cc_final: 0.7604 (m-80) outliers start: 106 outliers final: 72 residues processed: 1650 average time/residue: 0.3062 time to fit residues: 793.4274 Evaluate side-chains 1682 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 1601 time to evaluate : 1.529 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 860 ARG Chi-restraints excluded: chain A residue 1888 SER Chi-restraints excluded: chain A residue 1909 GLU Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2128 THR Chi-restraints excluded: chain C residue 145 CYS Chi-restraints excluded: chain C residue 199 THR Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 371 ASP Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 111 ARG Chi-restraints excluded: chain D residue 144 HIS Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 251 GLN Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 313 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 177 LYS Chi-restraints excluded: chain F residue 188 GLN Chi-restraints excluded: chain F residue 197 LYS Chi-restraints excluded: chain F residue 292 ILE Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 396 GLU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 180 LEU Chi-restraints excluded: chain G residue 257 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain H residue 218 MET Chi-restraints excluded: chain H residue 231 GLU Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 413 CYS Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 235 ILE Chi-restraints excluded: chain I residue 289 GLN Chi-restraints excluded: chain I residue 345 THR Chi-restraints excluded: chain I residue 416 LEU Chi-restraints excluded: chain I residue 422 LYS Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain I residue 433 ILE Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 419 THR Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain P residue 292 LEU Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 102 ILE Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 73 ASN Chi-restraints excluded: chain T residue 61 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain W residue 122 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 230 optimal weight: 0.9990 chunk 324 optimal weight: 0.4980 chunk 16 optimal weight: 0.8980 chunk 373 optimal weight: 2.9990 chunk 151 optimal weight: 0.5980 chunk 217 optimal weight: 0.8980 chunk 179 optimal weight: 0.6980 chunk 458 optimal weight: 0.7980 chunk 93 optimal weight: 0.7980 chunk 390 optimal weight: 2.9990 chunk 321 optimal weight: 0.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 29 GLN C 120 GLN E 335 ASN G 115 ASN G 203 GLN G 316 HIS G 373 GLN G 408 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 ** I 393 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 408 GLN I 420 ASN J 49 GLN J 275 GLN R 63 ASN S 94 ASN ** V 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3583 r_free = 0.3583 target = 0.121587 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3220 r_free = 0.3220 target = 0.099033 restraints weight = 78316.829| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3272 r_free = 0.3272 target = 0.102318 restraints weight = 34230.334| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3305 r_free = 0.3305 target = 0.104422 restraints weight = 18924.966| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.3327 r_free = 0.3327 target = 0.105823 restraints weight = 12375.636| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 46)----------------| | r_work = 0.3341 r_free = 0.3341 target = 0.106735 restraints weight = 9202.973| |-----------------------------------------------------------------------------| r_work (final): 0.3367 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7433 moved from start: 0.2786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 44474 Z= 0.140 Angle : 0.581 8.643 61121 Z= 0.306 Chirality : 0.043 0.292 6953 Planarity : 0.004 0.057 6933 Dihedral : 21.059 179.927 8098 Min Nonbonded Distance : 1.853 Molprobity Statistics. All-atom Clashscore : 8.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.63 % Favored : 98.37 % Rotamer: Outliers : 2.65 % Allowed : 15.89 % Favored : 81.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.76 (0.12), residues: 4725 helix: 2.00 (0.11), residues: 2410 sheet: 0.51 (0.19), residues: 694 loop : 0.30 (0.15), residues: 1621 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A2104 TYR 0.026 0.002 TYR Q 57 PHE 0.031 0.001 PHE V 61 TRP 0.058 0.002 TRP A 786 HIS 0.004 0.001 HIS A2084 Details of bonding type rmsd/Z covalent geometry : bond 0.00277 / 0.14 (44466) covalent geometry : angle 0.58042 / 0.31 (61112) hydrogen bonds : bond 0.03903 / 2.65 ( 2167) hydrogen bonds : angle 3.83290 / 2.83 ( 5976) metal coordination : bond 0.01338 / 0.55 ( 8) metal coordination : angle 2.56082 / 1.23 ( 9) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1722 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 1613 time to evaluate : 1.657 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: A 622 GLN cc_start: 0.8375 (mt0) cc_final: 0.8135 (mt0) REVERT: A 632 MET cc_start: 0.7947 (mmm) cc_final: 0.7613 (mmm) REVERT: A 635 LYS cc_start: 0.8738 (tppt) cc_final: 0.7972 (tppt) REVERT: A 644 GLU cc_start: 0.6689 (mm-30) cc_final: 0.6383 (mm-30) REVERT: A 663 GLU cc_start: 0.7087 (mp0) cc_final: 0.6801 (mp0) REVERT: A 698 TYR cc_start: 0.7763 (t80) cc_final: 0.7477 (t80) REVERT: A 729 LEU cc_start: 0.8486 (tp) cc_final: 0.8008 (tt) REVERT: A 733 GLN cc_start: 0.8469 (mm-40) cc_final: 0.8221 (mm-40) REVERT: A 738 LYS cc_start: 0.7478 (tptp) cc_final: 0.7200 (tptt) REVERT: A 746 ASP cc_start: 0.6862 (t0) cc_final: 0.6631 (t0) REVERT: A 751 ILE cc_start: 0.8644 (mm) cc_final: 0.8407 (pt) REVERT: A 754 PHE cc_start: 0.7288 (p90) cc_final: 0.6184 (p90) REVERT: A 759 TRP cc_start: 0.8540 (t60) cc_final: 0.7860 (t60) REVERT: A 760 GLN cc_start: 0.8067 (mt0) cc_final: 0.7549 (mm-40) REVERT: A 770 ARG cc_start: 0.7694 (mtt180) cc_final: 0.7263 (mtm180) REVERT: A 789 MET cc_start: 0.7398 (mmp) cc_final: 0.6910 (mmt) REVERT: A 811 LEU cc_start: 0.8268 (mt) cc_final: 0.7739 (mt) REVERT: A 825 LEU cc_start: 0.9088 (tp) cc_final: 0.8842 (tt) REVERT: A 836 PHE cc_start: 0.7876 (m-80) cc_final: 0.7247 (m-10) REVERT: A 842 LYS cc_start: 0.8515 (mtmm) cc_final: 0.8281 (mtpt) REVERT: A 863 LYS cc_start: 0.8305 (tptp) cc_final: 0.8052 (tptp) REVERT: A 866 ARG cc_start: 0.7759 (mtt180) cc_final: 0.7469 (mtm-85) REVERT: A 868 LEU cc_start: 0.8045 (mp) cc_final: 0.7785 (mm) REVERT: A 893 ILE cc_start: 0.8241 (mm) cc_final: 0.8010 (mm) REVERT: A 898 ARG cc_start: 0.8272 (mtp180) cc_final: 0.7693 (mtp85) REVERT: A 899 LYS cc_start: 0.8648 (mtmt) cc_final: 0.8027 (mtmt) REVERT: A 902 ASN cc_start: 0.7495 (m-40) cc_final: 0.6943 (m-40) REVERT: A 924 SER cc_start: 0.8010 (t) cc_final: 0.7709 (p) REVERT: A 952 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7546 (mm-30) REVERT: A 966 ARG cc_start: 0.7434 (mtp85) cc_final: 0.7184 (mtp85) REVERT: A 971 ARG cc_start: 0.8159 (mtp85) cc_final: 0.7655 (mtp85) REVERT: A 1884 PHE cc_start: 0.6714 (m-10) cc_final: 0.6487 (m-10) REVERT: A 1902 GLU cc_start: 0.7456 (tp30) cc_final: 0.6922 (tp30) REVERT: A 1921 GLU cc_start: 0.7630 (mp0) cc_final: 0.7321 (mp0) REVERT: A 1964 GLN cc_start: 0.8425 (mt0) cc_final: 0.7653 (mt0) REVERT: A 1973 ILE cc_start: 0.8158 (mt) cc_final: 0.7851 (mt) REVERT: A 1974 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7292 (mm-30) REVERT: A 1984 GLU cc_start: 0.7487 (tp30) cc_final: 0.7051 (tp30) REVERT: A 2001 PRO cc_start: 0.8579 (Cg_exo) cc_final: 0.8297 (Cg_endo) REVERT: A 2010 LEU cc_start: 0.8383 (tp) cc_final: 0.8149 (mt) REVERT: A 2014 LEU cc_start: 0.8099 (mt) cc_final: 0.7632 (mm) REVERT: A 2022 HIS cc_start: 0.6897 (t70) cc_final: 0.6287 (t70) REVERT: A 2034 ASP cc_start: 0.7096 (t0) cc_final: 0.6776 (t70) REVERT: A 2036 ARG cc_start: 0.8386 (ttp80) cc_final: 0.7830 (ptt90) REVERT: A 2052 LEU cc_start: 0.8785 (mt) cc_final: 0.8533 (mm) REVERT: A 2066 THR cc_start: 0.8470 (t) cc_final: 0.8113 (p) REVERT: A 2068 MET cc_start: 0.7131 (mtt) cc_final: 0.6753 (mtt) REVERT: A 2072 LEU cc_start: 0.8462 (mt) cc_final: 0.7907 (mt) REVERT: A 2089 LEU cc_start: 0.8303 (tt) cc_final: 0.7924 (pp) REVERT: A 2127 LEU cc_start: 0.8157 (mt) cc_final: 0.7798 (mm) REVERT: A 2131 ASP cc_start: 0.7893 (p0) cc_final: 0.7572 (p0) REVERT: A 2139 ASP cc_start: 0.6686 (t0) cc_final: 0.6381 (t0) REVERT: A 2149 GLN cc_start: 0.8303 (mt0) cc_final: 0.7956 (pt0) REVERT: A 2154 ARG cc_start: 0.7315 (ptp90) cc_final: 0.6483 (ptp90) REVERT: A 2178 LYS cc_start: 0.8111 (ttmt) cc_final: 0.7287 (mtpp) REVERT: A 2179 LYS cc_start: 0.8406 (tppp) cc_final: 0.8002 (tppp) REVERT: A 2181 ASN cc_start: 0.8269 (m110) cc_final: 0.7867 (p0) REVERT: A 2182 GLN cc_start: 0.8067 (mt0) cc_final: 0.7830 (mt0) REVERT: B 190 TYR cc_start: 0.7834 (t80) cc_final: 0.7545 (t80) REVERT: C 6 LEU cc_start: 0.8250 (tp) cc_final: 0.8045 (tp) REVERT: C 7 ASP cc_start: 0.8046 (m-30) cc_final: 0.7732 (m-30) REVERT: C 12 ASN cc_start: 0.6967 (m-40) cc_final: 0.6634 (m-40) REVERT: C 56 TYR cc_start: 0.7672 (m-80) cc_final: 0.7183 (m-80) REVERT: C 71 GLN cc_start: 0.7836 (tp40) cc_final: 0.6987 (tp40) REVERT: C 75 TRP cc_start: 0.8486 (m-10) cc_final: 0.7740 (m-10) REVERT: C 115 GLU cc_start: 0.7468 (mt-10) cc_final: 0.7138 (mp0) REVERT: C 134 ARG cc_start: 0.7642 (tpt-90) cc_final: 0.7166 (tpt-90) REVERT: C 156 HIS cc_start: 0.8470 (m90) cc_final: 0.8075 (m-70) REVERT: C 167 LYS cc_start: 0.8314 (mttt) cc_final: 0.7917 (mppt) REVERT: C 178 LYS cc_start: 0.8326 (ttpp) cc_final: 0.8111 (ttpp) REVERT: C 184 LEU cc_start: 0.8519 (tp) cc_final: 0.8051 (tt) REVERT: C 187 ILE cc_start: 0.8897 (mt) cc_final: 0.8656 (mm) REVERT: C 190 TYR cc_start: 0.8123 (t80) cc_final: 0.7701 (t80) REVERT: C 204 GLN cc_start: 0.8358 (tp40) cc_final: 0.7774 (mm-40) REVERT: C 208 ASP cc_start: 0.7296 (m-30) cc_final: 0.6748 (m-30) REVERT: C 221 ASP cc_start: 0.7864 (m-30) cc_final: 0.7284 (t0) REVERT: C 225 LEU cc_start: 0.8128 (mt) cc_final: 0.7805 (mt) REVERT: C 279 GLU cc_start: 0.7232 (tp30) cc_final: 0.6699 (tp30) REVERT: C 281 LEU cc_start: 0.8832 (mt) cc_final: 0.8560 (mm) REVERT: C 292 MET cc_start: 0.7275 (OUTLIER) cc_final: 0.6888 (ptm) REVERT: C 296 GLU cc_start: 0.7361 (mm-30) cc_final: 0.6650 (tp30) REVERT: C 302 ILE cc_start: 0.8403 (mt) cc_final: 0.8053 (tt) REVERT: C 303 GLN cc_start: 0.8031 (mt0) cc_final: 0.7828 (mt0) REVERT: C 332 ARG cc_start: 0.7907 (tpt-90) cc_final: 0.7238 (tpp80) REVERT: C 336 GLU cc_start: 0.7874 (mm-30) cc_final: 0.7474 (mm-30) REVERT: C 358 TYR cc_start: 0.7676 (t80) cc_final: 0.7185 (t80) REVERT: C 361 GLU cc_start: 0.7786 (mm-30) cc_final: 0.7420 (mm-30) REVERT: C 368 GLU cc_start: 0.7691 (tp30) cc_final: 0.7274 (tp30) REVERT: D 145 GLN cc_start: 0.8094 (mt0) cc_final: 0.7768 (mt0) REVERT: D 148 ARG cc_start: 0.8694 (mtt180) cc_final: 0.7965 (mmt180) REVERT: E 13 GLN cc_start: 0.6756 (tp40) cc_final: 0.6494 (tp40) REVERT: E 15 ILE cc_start: 0.8522 (mm) cc_final: 0.8309 (mt) REVERT: E 17 SER cc_start: 0.8015 (m) cc_final: 0.7484 (t) REVERT: E 44 ASN cc_start: 0.7242 (t0) cc_final: 0.6829 (t0) REVERT: E 54 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7270 (mm-30) REVERT: E 60 LYS cc_start: 0.8132 (mtpp) cc_final: 0.7648 (ttmm) REVERT: E 61 MET cc_start: 0.7352 (mmm) cc_final: 0.6949 (mmm) REVERT: E 113 MET cc_start: 0.7599 (tpt) cc_final: 0.7359 (tpp) REVERT: E 127 THR cc_start: 0.8246 (m) cc_final: 0.7903 (p) REVERT: E 158 ILE cc_start: 0.8703 (mt) cc_final: 0.8289 (tp) REVERT: E 168 LYS cc_start: 0.8114 (ttmt) cc_final: 0.7512 (ttmt) REVERT: E 171 LYS cc_start: 0.7750 (tptt) cc_final: 0.7461 (tptt) REVERT: E 178 GLU cc_start: 0.6974 (tm-30) cc_final: 0.6639 (tm-30) REVERT: E 179 SER cc_start: 0.8052 (m) cc_final: 0.7712 (p) REVERT: E 201 LYS cc_start: 0.8001 (tptm) cc_final: 0.7771 (tptm) REVERT: E 202 ARG cc_start: 0.7651 (ttt-90) cc_final: 0.7263 (ttt90) REVERT: E 205 ARG cc_start: 0.7480 (mmm160) cc_final: 0.7162 (tpt170) REVERT: E 219 GLU cc_start: 0.7416 (pt0) cc_final: 0.7132 (pt0) REVERT: E 230 LYS cc_start: 0.8207 (mttt) cc_final: 0.7593 (mttm) REVERT: E 244 ASP cc_start: 0.7530 (m-30) cc_final: 0.7135 (m-30) REVERT: E 260 MET cc_start: 0.7568 (mmm) cc_final: 0.7304 (mmm) REVERT: E 265 LYS cc_start: 0.7766 (mtmm) cc_final: 0.7393 (mtmm) REVERT: E 281 LYS cc_start: 0.7968 (mttt) cc_final: 0.7505 (ttmm) REVERT: E 284 ASN cc_start: 0.7709 (m-40) cc_final: 0.6788 (t0) REVERT: E 285 LYS cc_start: 0.8112 (ttmm) cc_final: 0.7742 (ttmm) REVERT: E 286 TYR cc_start: 0.8119 (m-10) cc_final: 0.7860 (m-10) REVERT: E 288 ASP cc_start: 0.7617 (m-30) cc_final: 0.7382 (m-30) REVERT: E 331 SER cc_start: 0.8629 (t) cc_final: 0.8177 (p) REVERT: E 371 MET cc_start: 0.8209 (mtt) cc_final: 0.7932 (mtp) REVERT: E 388 GLU cc_start: 0.7542 (tp30) cc_final: 0.6686 (tp30) REVERT: E 392 ASN cc_start: 0.8259 (m-40) cc_final: 0.7884 (m110) REVERT: E 435 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7247 (mt-10) REVERT: E 439 ASP cc_start: 0.7892 (p0) cc_final: 0.7539 (p0) REVERT: E 441 LYS cc_start: 0.8223 (mttt) cc_final: 0.7840 (mttt) REVERT: F 21 ARG cc_start: 0.8168 (mtm110) cc_final: 0.7867 (mtm-85) REVERT: F 38 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7488 (mm-30) REVERT: F 117 GLU cc_start: 0.7426 (tp30) cc_final: 0.7086 (tp30) REVERT: F 126 SER cc_start: 0.8674 (m) cc_final: 0.7733 (p) REVERT: F 133 GLU cc_start: 0.6675 (pt0) cc_final: 0.6336 (pt0) REVERT: F 139 GLU cc_start: 0.7011 (tt0) cc_final: 0.6696 (tt0) REVERT: F 147 ILE cc_start: 0.8201 (mt) cc_final: 0.7963 (mm) REVERT: F 160 LYS cc_start: 0.7811 (ttpt) cc_final: 0.7345 (ttpt) REVERT: F 163 LEU cc_start: 0.8145 (mt) cc_final: 0.7688 (mt) REVERT: F 167 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7369 (mp0) REVERT: F 191 ASP cc_start: 0.7632 (m-30) cc_final: 0.7271 (m-30) REVERT: F 192 VAL cc_start: 0.8182 (t) cc_final: 0.7716 (m) REVERT: F 202 ILE cc_start: 0.8803 (mt) cc_final: 0.8543 (mm) REVERT: F 248 ASP cc_start: 0.7371 (m-30) cc_final: 0.7018 (m-30) REVERT: F 264 ASP cc_start: 0.7579 (t0) cc_final: 0.7270 (t0) REVERT: F 269 LYS cc_start: 0.8133 (mmtp) cc_final: 0.7733 (mmmm) REVERT: F 282 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7268 (mt-10) REVERT: F 285 GLU cc_start: 0.7571 (mt-10) cc_final: 0.7242 (mt-10) REVERT: F 292 ILE cc_start: 0.8607 (mt) cc_final: 0.8325 (mt) REVERT: F 300 GLU cc_start: 0.7579 (mt-10) cc_final: 0.7268 (mt-10) REVERT: F 323 VAL cc_start: 0.8515 (t) cc_final: 0.8122 (p) REVERT: F 328 THR cc_start: 0.8233 (t) cc_final: 0.7933 (m) REVERT: F 368 LYS cc_start: 0.8373 (ttmt) cc_final: 0.8041 (ttmm) REVERT: F 384 GLU cc_start: 0.7065 (mm-30) cc_final: 0.6744 (mm-30) REVERT: F 404 GLN cc_start: 0.8061 (mt0) cc_final: 0.7739 (mt0) REVERT: F 419 THR cc_start: 0.8373 (p) cc_final: 0.7856 (t) REVERT: F 422 GLN cc_start: 0.7272 (mm-40) cc_final: 0.6930 (mm110) REVERT: F 427 LYS cc_start: 0.7899 (mmtt) cc_final: 0.7551 (mmtt) REVERT: G 13 GLN cc_start: 0.6913 (tm-30) cc_final: 0.6649 (tm-30) REVERT: G 22 LYS cc_start: 0.8432 (mmtm) cc_final: 0.8025 (mmtt) REVERT: G 37 SER cc_start: 0.8739 (m) cc_final: 0.7937 (t) REVERT: G 44 ASN cc_start: 0.8071 (t0) cc_final: 0.7809 (t0) REVERT: G 54 GLU cc_start: 0.7326 (mm-30) cc_final: 0.7075 (mm-30) REVERT: G 60 LYS cc_start: 0.8356 (ptmt) cc_final: 0.7863 (ptpp) REVERT: G 96 MET cc_start: 0.7171 (ttt) cc_final: 0.6967 (ttp) REVERT: G 102 TYR cc_start: 0.7683 (m-80) cc_final: 0.7361 (m-80) REVERT: G 105 GLU cc_start: 0.7134 (mt-10) cc_final: 0.6928 (mt-10) REVERT: G 113 MET cc_start: 0.7705 (tpp) cc_final: 0.7449 (tpp) REVERT: G 126 GLU cc_start: 0.7326 (mt-10) cc_final: 0.6757 (mt-10) REVERT: G 132 GLU cc_start: 0.7029 (mt-10) cc_final: 0.6680 (mt-10) REVERT: G 138 LEU cc_start: 0.8473 (tp) cc_final: 0.8180 (mp) REVERT: G 142 GLU cc_start: 0.7180 (mt-10) cc_final: 0.6282 (mt-10) REVERT: G 152 LYS cc_start: 0.7660 (mttm) cc_final: 0.6492 (mtmt) REVERT: G 155 SER cc_start: 0.7853 (p) cc_final: 0.7454 (t) REVERT: G 161 LEU cc_start: 0.7971 (mt) cc_final: 0.7647 (mp) REVERT: G 162 LYS cc_start: 0.8136 (ttmt) cc_final: 0.7642 (ttpp) REVERT: G 165 LYS cc_start: 0.7995 (pttp) cc_final: 0.7526 (pptt) REVERT: G 173 ASP cc_start: 0.8120 (t70) cc_final: 0.7805 (t70) REVERT: G 182 LYS cc_start: 0.8491 (mtpp) cc_final: 0.7960 (mtpp) REVERT: G 183 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7443 (mm-30) REVERT: G 201 LYS cc_start: 0.7770 (mmtm) cc_final: 0.7377 (mmtm) REVERT: G 207 ASP cc_start: 0.7722 (p0) cc_final: 0.7257 (p0) REVERT: G 209 TYR cc_start: 0.7909 (m-80) cc_final: 0.7417 (m-80) REVERT: G 221 VAL cc_start: 0.8171 (m) cc_final: 0.7555 (p) REVERT: G 225 LYS cc_start: 0.8278 (mmpt) cc_final: 0.8011 (mmpt) REVERT: G 227 ASP cc_start: 0.7254 (t0) cc_final: 0.6858 (t0) REVERT: G 229 HIS cc_start: 0.7822 (t70) cc_final: 0.7598 (t70) REVERT: G 230 LYS cc_start: 0.7646 (mmmt) cc_final: 0.7190 (mttm) REVERT: G 242 ASP cc_start: 0.7119 (m-30) cc_final: 0.6570 (m-30) REVERT: G 247 ASN cc_start: 0.8301 (m-40) cc_final: 0.8013 (m110) REVERT: G 259 MET cc_start: 0.7703 (mmt) cc_final: 0.7485 (mmt) REVERT: G 264 MET cc_start: 0.7682 (mmm) cc_final: 0.7477 (mmm) REVERT: G 279 ILE cc_start: 0.8229 (mm) cc_final: 0.7948 (mt) REVERT: G 281 LYS cc_start: 0.8274 (mtpp) cc_final: 0.7859 (ttmm) REVERT: G 286 TYR cc_start: 0.8602 (m-10) cc_final: 0.8169 (m-80) REVERT: G 302 ASP cc_start: 0.7891 (t0) cc_final: 0.7545 (t0) REVERT: G 303 GLU cc_start: 0.7304 (mm-30) cc_final: 0.6951 (mm-30) REVERT: G 346 SER cc_start: 0.8111 (m) cc_final: 0.7485 (p) REVERT: G 356 ASP cc_start: 0.7534 (t0) cc_final: 0.6966 (t0) REVERT: G 370 GLU cc_start: 0.8072 (mt-10) cc_final: 0.7639 (mt-10) REVERT: G 382 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7480 (mt-10) REVERT: G 392 ASN cc_start: 0.8423 (m-40) cc_final: 0.7956 (m110) REVERT: G 420 ASN cc_start: 0.7825 (t0) cc_final: 0.7550 (t0) REVERT: G 426 GLU cc_start: 0.7381 (mm-30) cc_final: 0.7118 (mm-30) REVERT: G 431 GLU cc_start: 0.7705 (mt-10) cc_final: 0.7150 (mt-10) REVERT: G 432 GLU cc_start: 0.7440 (tt0) cc_final: 0.7096 (tt0) REVERT: G 435 GLU cc_start: 0.7735 (mt-10) cc_final: 0.7481 (mt-10) REVERT: G 441 LYS cc_start: 0.8341 (mttt) cc_final: 0.7917 (mtpp) REVERT: G 446 ILE cc_start: 0.8235 (mt) cc_final: 0.7981 (mm) REVERT: H 22 ILE cc_start: 0.8234 (mt) cc_final: 0.7958 (mm) REVERT: H 38 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7610 (mm-30) REVERT: H 47 VAL cc_start: 0.8286 (t) cc_final: 0.8072 (p) REVERT: H 67 LYS cc_start: 0.8359 (mttt) cc_final: 0.7879 (mttt) REVERT: H 92 GLN cc_start: 0.8386 (mm-40) cc_final: 0.8007 (mm-40) REVERT: H 107 GLU cc_start: 0.7590 (mt-10) cc_final: 0.7315 (mt-10) REVERT: H 125 ARG cc_start: 0.7501 (mtm-85) cc_final: 0.7165 (mmm-85) REVERT: H 133 GLU cc_start: 0.7207 (tt0) cc_final: 0.6827 (tt0) REVERT: H 142 VAL cc_start: 0.8599 (t) cc_final: 0.8171 (m) REVERT: H 160 LYS cc_start: 0.8152 (mttt) cc_final: 0.7494 (mttt) REVERT: H 164 LYS cc_start: 0.8031 (pttt) cc_final: 0.7816 (pttt) REVERT: H 167 GLU cc_start: 0.7920 (mt-10) cc_final: 0.7698 (mt-10) REVERT: H 168 MET cc_start: 0.7257 (ttm) cc_final: 0.6773 (ttm) REVERT: H 169 GLU cc_start: 0.7577 (tt0) cc_final: 0.7058 (tt0) REVERT: H 178 MET cc_start: 0.8194 (tpp) cc_final: 0.7418 (tpp) REVERT: H 182 LEU cc_start: 0.8818 (mt) cc_final: 0.8260 (mt) REVERT: H 186 LYS cc_start: 0.8504 (ttpt) cc_final: 0.8125 (mtpt) REVERT: H 202 ILE cc_start: 0.7970 (mt) cc_final: 0.7521 (pt) REVERT: H 204 LYS cc_start: 0.8336 (mtpt) cc_final: 0.8061 (mtpt) REVERT: H 221 GLN cc_start: 0.7518 (mt0) cc_final: 0.7240 (mt0) REVERT: H 232 LEU cc_start: 0.8053 (OUTLIER) cc_final: 0.7657 (tp) REVERT: H 236 LYS cc_start: 0.8276 (ttmt) cc_final: 0.7961 (ptmt) REVERT: H 238 VAL cc_start: 0.8266 (t) cc_final: 0.7965 (p) REVERT: H 255 GLN cc_start: 0.7939 (mm110) cc_final: 0.7565 (mm110) REVERT: H 267 GLU cc_start: 0.6915 (mt-10) cc_final: 0.6551 (mt-10) REVERT: H 279 LYS cc_start: 0.8318 (tppt) cc_final: 0.7766 (mmmm) REVERT: H 288 LYS cc_start: 0.8212 (mtmt) cc_final: 0.7775 (mtpp) REVERT: H 332 ILE cc_start: 0.8591 (mt) cc_final: 0.8236 (tt) REVERT: H 348 ILE cc_start: 0.8191 (tp) cc_final: 0.7449 (mp) REVERT: H 349 ASP cc_start: 0.7401 (p0) cc_final: 0.7065 (p0) REVERT: H 352 ASP cc_start: 0.7601 (m-30) cc_final: 0.7094 (m-30) REVERT: H 358 SER cc_start: 0.8771 (m) cc_final: 0.8351 (p) REVERT: H 365 LYS cc_start: 0.8259 (mtpt) cc_final: 0.8027 (mtpt) REVERT: H 366 ASP cc_start: 0.7438 (m-30) cc_final: 0.7100 (m-30) REVERT: H 368 LYS cc_start: 0.8693 (ttmt) cc_final: 0.8358 (ttpt) REVERT: H 381 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7493 (mp0) REVERT: H 396 GLU cc_start: 0.7263 (mt-10) cc_final: 0.7042 (mp0) REVERT: H 404 GLN cc_start: 0.8151 (mt0) cc_final: 0.7840 (mt0) REVERT: H 415 LYS cc_start: 0.8803 (tptt) cc_final: 0.8477 (tppp) REVERT: H 417 LYS cc_start: 0.8642 (mtmt) cc_final: 0.8294 (mtmt) REVERT: H 443 MET cc_start: 0.7833 (ttm) cc_final: 0.7569 (ttt) REVERT: H 447 GLN cc_start: 0.6902 (tt0) cc_final: 0.6698 (tt0) REVERT: I 19 SER cc_start: 0.8721 (m) cc_final: 0.7963 (p) REVERT: I 34 GLN cc_start: 0.7819 (tm-30) cc_final: 0.7259 (tm-30) REVERT: I 42 GLN cc_start: 0.8232 (mm110) cc_final: 0.7990 (mm-40) REVERT: I 43 GLU cc_start: 0.7749 (mp0) cc_final: 0.6766 (mp0) REVERT: I 44 ASN cc_start: 0.7988 (t0) cc_final: 0.7581 (t0) REVERT: I 47 GLU cc_start: 0.7430 (mt-10) cc_final: 0.7029 (mt-10) REVERT: I 87 LEU cc_start: 0.8356 (mt) cc_final: 0.8113 (mm) REVERT: I 90 LYS cc_start: 0.8062 (pttt) cc_final: 0.7755 (pttt) REVERT: I 107 LYS cc_start: 0.7672 (pttm) cc_final: 0.7397 (pttp) REVERT: I 110 GLU cc_start: 0.7895 (tp30) cc_final: 0.7228 (tp30) REVERT: I 124 ILE cc_start: 0.8726 (mt) cc_final: 0.8348 (tp) REVERT: I 128 LYS cc_start: 0.7981 (mmmt) cc_final: 0.7720 (mmmm) REVERT: I 132 GLU cc_start: 0.7219 (tt0) cc_final: 0.6883 (tt0) REVERT: I 137 GLU cc_start: 0.7357 (tt0) cc_final: 0.6958 (tt0) REVERT: I 138 LEU cc_start: 0.8391 (tp) cc_final: 0.8101 (tt) REVERT: I 161 LEU cc_start: 0.8473 (mt) cc_final: 0.8245 (mm) REVERT: I 179 SER cc_start: 0.8289 (m) cc_final: 0.7843 (t) REVERT: I 184 ARG cc_start: 0.7397 (mtt180) cc_final: 0.7041 (mtt180) REVERT: I 201 LYS cc_start: 0.8172 (ttmt) cc_final: 0.7414 (ttmt) REVERT: I 216 GLU cc_start: 0.7370 (tt0) cc_final: 0.6989 (tt0) REVERT: I 219 GLU cc_start: 0.7484 (tp30) cc_final: 0.6973 (tp30) REVERT: I 230 LYS cc_start: 0.8125 (mttp) cc_final: 0.7499 (mttp) REVERT: I 256 ILE cc_start: 0.8474 (tp) cc_final: 0.8231 (tp) REVERT: I 260 MET cc_start: 0.7448 (mtp) cc_final: 0.7102 (mtp) REVERT: I 268 LYS cc_start: 0.8243 (mtmt) cc_final: 0.7985 (mtmm) REVERT: I 274 LYS cc_start: 0.8338 (tptt) cc_final: 0.7904 (tptt) REVERT: I 305 HIS cc_start: 0.8365 (p90) cc_final: 0.8129 (p-80) REVERT: I 310 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7568 (mt-10) REVERT: I 353 ASP cc_start: 0.7267 (m-30) cc_final: 0.7005 (m-30) REVERT: I 362 ARG cc_start: 0.8201 (ttp80) cc_final: 0.7927 (ttp80) REVERT: I 370 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7681 (mt-10) REVERT: I 373 GLN cc_start: 0.8556 (mt0) cc_final: 0.8335 (mt0) REVERT: I 404 ARG cc_start: 0.7738 (ttm110) cc_final: 0.7503 (ttm110) REVERT: I 415 LEU cc_start: 0.7992 (mt) cc_final: 0.7674 (mm) REVERT: I 419 ILE cc_start: 0.8736 (mt) cc_final: 0.8506 (mm) REVERT: I 427 LYS cc_start: 0.8532 (tttt) cc_final: 0.7966 (tttt) REVERT: I 428 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7368 (pp20) REVERT: I 431 GLU cc_start: 0.7559 (mt-10) cc_final: 0.7167 (mt-10) REVERT: I 432 GLU cc_start: 0.7468 (tt0) cc_final: 0.7137 (tt0) REVERT: I 434 SER cc_start: 0.8478 (m) cc_final: 0.8005 (p) REVERT: I 435 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7377 (mm-30) REVERT: I 441 LYS cc_start: 0.8225 (mttm) cc_final: 0.7760 (mttm) REVERT: J 22 ILE cc_start: 0.8340 (mt) cc_final: 0.7530 (mm) REVERT: J 38 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7344 (mm-30) REVERT: J 49 GLN cc_start: 0.7601 (OUTLIER) cc_final: 0.7308 (mm-40) REVERT: J 62 MET cc_start: 0.7616 (ttt) cc_final: 0.7411 (ttp) REVERT: J 83 LYS cc_start: 0.8275 (mtmm) cc_final: 0.7427 (mtmm) REVERT: J 98 THR cc_start: 0.8154 (m) cc_final: 0.7902 (t) REVERT: J 115 LYS cc_start: 0.7952 (mtmt) cc_final: 0.7610 (mtmt) REVERT: J 117 GLU cc_start: 0.7560 (tp30) cc_final: 0.7200 (tp30) REVERT: J 120 THR cc_start: 0.8049 (m) cc_final: 0.7812 (p) REVERT: J 129 VAL cc_start: 0.8567 (t) cc_final: 0.8145 (m) REVERT: J 133 GLU cc_start: 0.7362 (pt0) cc_final: 0.7086 (pt0) REVERT: J 139 GLU cc_start: 0.6760 (tt0) cc_final: 0.6398 (tt0) REVERT: J 146 GLN cc_start: 0.6296 (mp10) cc_final: 0.5988 (mp10) REVERT: J 160 LYS cc_start: 0.7507 (mmtm) cc_final: 0.6817 (mmtm) REVERT: J 171 ILE cc_start: 0.8043 (tt) cc_final: 0.7692 (tp) REVERT: J 194 THR cc_start: 0.7788 (t) cc_final: 0.7444 (p) REVERT: J 205 LEU cc_start: 0.8501 (mt) cc_final: 0.8274 (mt) REVERT: J 234 LYS cc_start: 0.8194 (mtpt) cc_final: 0.7732 (mtpp) REVERT: J 268 ILE cc_start: 0.8181 (mm) cc_final: 0.7880 (mm) REVERT: J 269 LYS cc_start: 0.8191 (mmtp) cc_final: 0.7591 (mmtp) REVERT: J 270 SER cc_start: 0.8093 (p) cc_final: 0.7727 (t) REVERT: J 274 GLU cc_start: 0.7261 (mm-30) cc_final: 0.6790 (mm-30) REVERT: J 299 ASP cc_start: 0.7379 (t0) cc_final: 0.6494 (t0) REVERT: J 300 GLU cc_start: 0.7397 (mp0) cc_final: 0.6500 (mp0) REVERT: J 305 ASP cc_start: 0.7746 (p0) cc_final: 0.7280 (p0) REVERT: J 326 MET cc_start: 0.8274 (mtm) cc_final: 0.7896 (mtm) REVERT: J 348 ILE cc_start: 0.8167 (tp) cc_final: 0.7966 (mm) REVERT: J 352 ASP cc_start: 0.7676 (m-30) cc_final: 0.7218 (t0) REVERT: J 358 SER cc_start: 0.8830 (m) cc_final: 0.8454 (p) REVERT: J 362 TYR cc_start: 0.8265 (m-80) cc_final: 0.7765 (m-80) REVERT: J 365 LYS cc_start: 0.7484 (ttpp) cc_final: 0.7164 (ttpp) REVERT: J 366 ASP cc_start: 0.7684 (m-30) cc_final: 0.7094 (m-30) REVERT: J 376 GLU cc_start: 0.7519 (tt0) cc_final: 0.7245 (tt0) REVERT: J 389 VAL cc_start: 0.8263 (t) cc_final: 0.7965 (p) REVERT: J 395 LEU cc_start: 0.8840 (mt) cc_final: 0.8543 (mp) REVERT: J 414 ARG cc_start: 0.7615 (mtp-110) cc_final: 0.7245 (mtp-110) REVERT: J 415 LYS cc_start: 0.8635 (tptt) cc_final: 0.8375 (mmmt) REVERT: J 417 LYS cc_start: 0.8331 (mmtm) cc_final: 0.8039 (mmtm) REVERT: J 430 TYR cc_start: 0.8028 (t80) cc_final: 0.7805 (t80) REVERT: J 447 GLN cc_start: 0.7188 (pt0) cc_final: 0.6928 (pt0) REVERT: Q 23 LEU cc_start: 0.7616 (mt) cc_final: 0.7287 (mt) REVERT: Q 29 ARG cc_start: 0.7868 (ttm170) cc_final: 0.6925 (ttm170) REVERT: Q 32 ARG cc_start: 0.7776 (ttp80) cc_final: 0.7334 (ttp80) REVERT: Q 42 ARG cc_start: 0.7549 (mtp-110) cc_final: 0.6820 (mtp-110) REVERT: Q 50 TYR cc_start: 0.7967 (t80) cc_final: 0.7636 (t80) REVERT: Q 51 LEU cc_start: 0.8597 (tp) cc_final: 0.7996 (tp) REVERT: Q 55 LEU cc_start: 0.8635 (mt) cc_final: 0.8347 (mt) REVERT: Q 79 ILE cc_start: 0.7791 (pt) cc_final: 0.6852 (pt) REVERT: Q 81 ARG cc_start: 0.7934 (tpt170) cc_final: 0.7139 (tpt170) REVERT: Q 82 HIS cc_start: 0.8140 (m170) cc_final: 0.7757 (m90) REVERT: Q 93 LEU cc_start: 0.8491 (mt) cc_final: 0.8235 (mt) REVERT: Q 96 LEU cc_start: 0.8776 (tp) cc_final: 0.8484 (tp) REVERT: Q 97 LEU cc_start: 0.8602 (mt) cc_final: 0.8332 (mt) REVERT: Q 101 THR cc_start: 0.8854 (m) cc_final: 0.8382 (p) REVERT: R 42 TYR cc_start: 0.7632 (t80) cc_final: 0.7300 (t80) REVERT: R 62 MET cc_start: 0.8056 (mmm) cc_final: 0.7829 (mmm) REVERT: R 65 PHE cc_start: 0.8431 (t80) cc_final: 0.8064 (t80) REVERT: R 85 LYS cc_start: 0.8844 (mttp) cc_final: 0.8516 (mttp) REVERT: R 108 LYS cc_start: 0.8198 (ptpt) cc_final: 0.7856 (ptpt) REVERT: R 109 HIS cc_start: 0.7869 (m-70) cc_final: 0.7519 (m-70) REVERT: R 113 GLU cc_start: 0.8255 (mm-30) cc_final: 0.7987 (mm-30) REVERT: R 120 LYS cc_start: 0.8884 (tttp) cc_final: 0.8347 (tttp) REVERT: S 34 LEU cc_start: 0.8841 (mt) cc_final: 0.8478 (mt) REVERT: S 50 TYR cc_start: 0.7850 (t80) cc_final: 0.6886 (t80) REVERT: S 54 VAL cc_start: 0.9074 (t) cc_final: 0.8802 (p) REVERT: S 55 LEU cc_start: 0.9205 (mt) cc_final: 0.8852 (mt) REVERT: S 56 GLU cc_start: 0.8542 (tt0) cc_final: 0.8185 (tt0) REVERT: S 57 TYR cc_start: 0.8288 (t80) cc_final: 0.7986 (t80) REVERT: S 81 ARG cc_start: 0.8386 (tpt170) cc_final: 0.7263 (tpt170) REVERT: S 83 LEU cc_start: 0.8853 (mt) cc_final: 0.8498 (tt) REVERT: S 85 LEU cc_start: 0.8589 (mt) cc_final: 0.8257 (mt) REVERT: S 89 ASN cc_start: 0.8451 (m-40) cc_final: 0.8213 (m-40) REVERT: S 93 LEU cc_start: 0.8305 (OUTLIER) cc_final: 0.7992 (mp) REVERT: S 95 LYS cc_start: 0.8772 (ttmt) cc_final: 0.8426 (ttmt) REVERT: S 115 LEU cc_start: 0.8763 (mt) cc_final: 0.8549 (mm) REVERT: T 43 LYS cc_start: 0.8920 (mttt) cc_final: 0.8616 (mttt) REVERT: T 59 MET cc_start: 0.8135 (tpp) cc_final: 0.7902 (tpp) REVERT: T 61 ILE cc_start: 0.8852 (OUTLIER) cc_final: 0.8447 (mt) REVERT: T 62 MET cc_start: 0.8338 (mmm) cc_final: 0.8036 (mmm) REVERT: T 63 ASN cc_start: 0.8540 (t0) cc_final: 0.8296 (t0) REVERT: T 64 SER cc_start: 0.8987 (t) cc_final: 0.8576 (p) REVERT: T 65 PHE cc_start: 0.8576 (t80) cc_final: 0.8238 (t80) REVERT: T 66 VAL cc_start: 0.8949 (t) cc_final: 0.8670 (p) REVERT: T 79 ARG cc_start: 0.7702 (mtm110) cc_final: 0.7380 (mtm110) REVERT: T 95 GLN cc_start: 0.8778 (tt0) cc_final: 0.8087 (tt0) REVERT: T 96 THR cc_start: 0.8951 (m) cc_final: 0.8731 (p) REVERT: T 101 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.8320 (mm) REVERT: T 108 LYS cc_start: 0.8459 (mtmm) cc_final: 0.7933 (mtmm) REVERT: T 111 VAL cc_start: 0.8547 (t) cc_final: 0.8205 (p) REVERT: T 120 LYS cc_start: 0.8844 (tttp) cc_final: 0.8498 (mtpp) REVERT: U 90 MET cc_start: 0.7900 (mmm) cc_final: 0.7229 (mmm) REVERT: U 92 LEU cc_start: 0.8604 (mt) cc_final: 0.8356 (mt) REVERT: U 106 ASP cc_start: 0.8320 (m-30) cc_final: 0.7758 (m-30) REVERT: U 120 MET cc_start: 0.6950 (mtp) cc_final: 0.6739 (mtp) REVERT: U 126 LEU cc_start: 0.8576 (tp) cc_final: 0.8255 (tp) REVERT: U 129 ARG cc_start: 0.7997 (tpt90) cc_final: 0.7350 (tpt90) REVERT: V 59 LYS cc_start: 0.8882 (tttm) cc_final: 0.8545 (tttm) REVERT: V 64 ASN cc_start: 0.8586 (m-40) cc_final: 0.8250 (m-40) REVERT: V 66 ILE cc_start: 0.8721 (mp) cc_final: 0.8520 (mp) REVERT: V 84 MET cc_start: 0.7836 (mmm) cc_final: 0.7186 (tpp) REVERT: W 42 ARG cc_start: 0.7929 (mtm110) cc_final: 0.7184 (mtm110) REVERT: W 52 ARG cc_start: 0.8126 (mtm-85) cc_final: 0.7499 (mtm-85) REVERT: W 53 ARG cc_start: 0.8273 (ttp-110) cc_final: 0.7946 (ttp-170) REVERT: W 63 ARG cc_start: 0.7435 (mmm-85) cc_final: 0.6590 (mmm-85) REVERT: W 68 GLN cc_start: 0.8524 (tt0) cc_final: 0.8217 (tt0) REVERT: W 72 ARG cc_start: 0.8190 (mtm180) cc_final: 0.7669 (mtm180) REVERT: W 90 MET cc_start: 0.7303 (mmm) cc_final: 0.6795 (mmm) REVERT: W 108 ASN cc_start: 0.8509 (t0) cc_final: 0.8223 (t0) REVERT: W 116 ARG cc_start: 0.7213 (OUTLIER) cc_final: 0.6217 (ttm110) REVERT: X 26 ILE cc_start: 0.8690 (tp) cc_final: 0.8487 (tp) REVERT: X 58 LEU cc_start: 0.8542 (tp) cc_final: 0.7994 (tp) REVERT: X 61 PHE cc_start: 0.8649 (t80) cc_final: 0.8294 (t80) REVERT: X 62 LEU cc_start: 0.8602 (mt) cc_final: 0.8108 (mt) REVERT: X 67 ARG cc_start: 0.8438 (ttm110) cc_final: 0.7903 (ttm110) REVERT: X 72 TYR cc_start: 0.8524 (m-80) cc_final: 0.8196 (m-80) REVERT: X 84 MET cc_start: 0.7931 (tpt) cc_final: 0.7474 (tpt) REVERT: X 88 TYR cc_start: 0.8322 (m-10) cc_final: 0.7751 (m-10) outliers start: 109 outliers final: 75 residues processed: 1642 average time/residue: 0.3075 time to fit residues: 796.5183 Evaluate side-chains 1674 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 83 poor density : 1591 time to evaluate : 1.571 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 849 MET Chi-restraints excluded: chain A residue 925 THR Chi-restraints excluded: chain A residue 1885 TYR Chi-restraints excluded: chain A residue 1888 SER Chi-restraints excluded: chain A residue 1907 LEU Chi-restraints excluded: chain A residue 1909 GLU Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2102 MET Chi-restraints excluded: chain A residue 2128 THR Chi-restraints excluded: chain B residue 191 GLU Chi-restraints excluded: chain C residue 145 CYS Chi-restraints excluded: chain C residue 199 THR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 111 ARG Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 313 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 188 GLN Chi-restraints excluded: chain F residue 197 LYS Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 180 LEU Chi-restraints excluded: chain G residue 257 LEU Chi-restraints excluded: chain G residue 389 GLU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 424 SER Chi-restraints excluded: chain H residue 88 MET Chi-restraints excluded: chain H residue 218 MET Chi-restraints excluded: chain H residue 231 GLU Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 413 CYS Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 235 ILE Chi-restraints excluded: chain I residue 345 THR Chi-restraints excluded: chain I residue 416 LEU Chi-restraints excluded: chain I residue 422 LYS Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain I residue 433 ILE Chi-restraints excluded: chain J residue 49 GLN Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 79 ILE Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain T residue 61 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain W residue 122 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 306 optimal weight: 0.9990 chunk 10 optimal weight: 0.8980 chunk 468 optimal weight: 2.9990 chunk 367 optimal weight: 4.9990 chunk 429 optimal weight: 7.9990 chunk 167 optimal weight: 0.0570 chunk 482 optimal weight: 8.9990 chunk 234 optimal weight: 3.9990 chunk 12 optimal weight: 0.6980 chunk 8 optimal weight: 0.5980 chunk 255 optimal weight: 0.5980 overall best weight: 0.5698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 29 GLN C 61 GLN D 39 ASN E 335 ASN E 348 HIS ** F 146 GLN ** 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 251 ASN ** I 393 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 420 ASN J 49 GLN J 226 GLN J 275 GLN R 63 ASN S 73 ASN ** V 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.119975 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3190 r_free = 0.3190 target = 0.097562 restraints weight = 79289.376| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.100729 restraints weight = 35593.432| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3273 r_free = 0.3273 target = 0.102794 restraints weight = 20012.303| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 46)----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.104160 restraints weight = 13163.462| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.105019 restraints weight = 9833.137| |-----------------------------------------------------------------------------| r_work (final): 0.3363 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7431 moved from start: 0.2940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 44474 Z= 0.131 Angle : 0.577 9.863 61121 Z= 0.304 Chirality : 0.043 0.291 6953 Planarity : 0.004 0.056 6933 Dihedral : 21.024 179.500 8098 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.65 % Favored : 98.35 % Rotamer: Outliers : 2.94 % Allowed : 16.81 % Favored : 80.25 % 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: 1.81 (0.12), residues: 4725 helix: 2.07 (0.11), residues: 2398 sheet: 0.51 (0.20), residues: 690 loop : 0.31 (0.15), residues: 1637 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG A 736 TYR 0.027 0.001 TYR Q 57 PHE 0.031 0.001 PHE V 61 TRP 0.075 0.002 TRP A 786 HIS 0.007 0.001 HIS X 75 Details of bonding type rmsd/Z covalent geometry : bond 0.00263 / 0.13 (44466) covalent geometry : angle 0.57673 / 0.30 (61112) hydrogen bonds : bond 0.03759 / 2.55 ( 2167) hydrogen bonds : angle 3.77409 / 2.78 ( 5976) metal coordination : bond 0.01258 / 0.51 ( 8) metal coordination : angle 2.50810 / 1.22 ( 9) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1721 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 121 poor density : 1600 time to evaluate : 1.595 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: A 622 GLN cc_start: 0.8374 (mt0) cc_final: 0.7760 (mm-40) REVERT: A 632 MET cc_start: 0.7905 (mmm) cc_final: 0.7417 (mmm) REVERT: A 633 TYR cc_start: 0.8124 (t80) cc_final: 0.7853 (t80) REVERT: A 635 LYS cc_start: 0.8767 (tppt) cc_final: 0.7943 (tppt) REVERT: A 663 GLU cc_start: 0.7091 (mp0) cc_final: 0.6730 (mp0) REVERT: A 684 MET cc_start: 0.7255 (tpt) cc_final: 0.6755 (tpt) REVERT: A 698 TYR cc_start: 0.7797 (t80) cc_final: 0.7491 (t80) REVERT: A 729 LEU cc_start: 0.8464 (tp) cc_final: 0.7960 (tt) REVERT: A 733 GLN cc_start: 0.8441 (mm-40) cc_final: 0.8101 (mm-40) REVERT: A 738 LYS cc_start: 0.7583 (tptp) cc_final: 0.7333 (mmtm) REVERT: A 759 TRP cc_start: 0.8548 (t60) cc_final: 0.7854 (t60) REVERT: A 760 GLN cc_start: 0.8064 (mt0) cc_final: 0.7539 (mm-40) REVERT: A 770 ARG cc_start: 0.7669 (mtt180) cc_final: 0.7290 (mtm180) REVERT: A 789 MET cc_start: 0.7287 (mmp) cc_final: 0.6882 (mmt) REVERT: A 811 LEU cc_start: 0.8224 (mt) cc_final: 0.7870 (mt) REVERT: A 825 LEU cc_start: 0.9051 (tp) cc_final: 0.8822 (tt) REVERT: A 836 PHE cc_start: 0.7845 (m-80) cc_final: 0.7238 (m-10) REVERT: A 863 LYS cc_start: 0.8302 (tptp) cc_final: 0.8068 (tptp) REVERT: A 866 ARG cc_start: 0.7718 (mtt180) cc_final: 0.7454 (mtm180) REVERT: A 868 LEU cc_start: 0.8041 (mp) cc_final: 0.7734 (mm) REVERT: A 872 PHE cc_start: 0.8253 (m-10) cc_final: 0.8045 (m-10) REVERT: A 898 ARG cc_start: 0.8254 (mtp180) cc_final: 0.7757 (mtp85) REVERT: A 899 LYS cc_start: 0.8611 (mtmt) cc_final: 0.7996 (mtmt) REVERT: A 902 ASN cc_start: 0.7574 (m-40) cc_final: 0.6952 (m110) REVERT: A 924 SER cc_start: 0.8022 (t) cc_final: 0.7784 (p) REVERT: A 943 MET cc_start: 0.7145 (tpp) cc_final: 0.6906 (mmp) REVERT: A 952 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7540 (mm-30) REVERT: A 966 ARG cc_start: 0.7377 (mtp85) cc_final: 0.7133 (mtp85) REVERT: A 1884 PHE cc_start: 0.6677 (m-10) cc_final: 0.6272 (m-10) REVERT: A 1902 GLU cc_start: 0.7466 (tp30) cc_final: 0.7056 (tp30) REVERT: A 1921 GLU cc_start: 0.7598 (mp0) cc_final: 0.7329 (mp0) REVERT: A 1964 GLN cc_start: 0.8409 (mt0) cc_final: 0.7648 (mt0) REVERT: A 1973 ILE cc_start: 0.8139 (mt) cc_final: 0.7837 (mt) REVERT: A 1974 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7303 (mm-30) REVERT: A 1975 ARG cc_start: 0.7562 (mtt90) cc_final: 0.7312 (mtt-85) REVERT: A 1984 GLU cc_start: 0.7460 (tp30) cc_final: 0.7037 (tp30) REVERT: A 2001 PRO cc_start: 0.8586 (Cg_exo) cc_final: 0.8305 (Cg_endo) REVERT: A 2010 LEU cc_start: 0.8345 (tp) cc_final: 0.8144 (mt) REVERT: A 2014 LEU cc_start: 0.8102 (mt) cc_final: 0.7598 (mm) REVERT: A 2022 HIS cc_start: 0.6897 (t70) cc_final: 0.6235 (t70) REVERT: A 2034 ASP cc_start: 0.7089 (t0) cc_final: 0.6772 (t70) REVERT: A 2036 ARG cc_start: 0.8351 (ttp80) cc_final: 0.7747 (ptt90) REVERT: A 2066 THR cc_start: 0.8458 (t) cc_final: 0.8111 (p) REVERT: A 2068 MET cc_start: 0.7174 (mtt) cc_final: 0.6879 (mtm) REVERT: A 2089 LEU cc_start: 0.8320 (tt) cc_final: 0.7910 (pp) REVERT: A 2102 MET cc_start: 0.7003 (OUTLIER) cc_final: 0.6697 (mmm) REVERT: A 2131 ASP cc_start: 0.7880 (p0) cc_final: 0.7542 (p0) REVERT: A 2139 ASP cc_start: 0.6730 (t0) cc_final: 0.6320 (t0) REVERT: A 2154 ARG cc_start: 0.7342 (ptp90) cc_final: 0.6637 (ptp90) REVERT: A 2178 LYS cc_start: 0.8107 (ttmt) cc_final: 0.6778 (tppp) REVERT: A 2179 LYS cc_start: 0.8436 (tppp) cc_final: 0.8102 (tppp) REVERT: A 2181 ASN cc_start: 0.8270 (m110) cc_final: 0.7880 (p0) REVERT: A 2182 GLN cc_start: 0.8103 (mt0) cc_final: 0.7828 (mt0) REVERT: B 263 ARG cc_start: 0.7564 (mtp85) cc_final: 0.7280 (mtp85) REVERT: C 7 ASP cc_start: 0.8046 (m-30) cc_final: 0.7705 (m-30) REVERT: C 12 ASN cc_start: 0.7250 (m-40) cc_final: 0.6888 (m-40) REVERT: C 56 TYR cc_start: 0.7786 (m-80) cc_final: 0.7238 (m-80) REVERT: C 62 LYS cc_start: 0.8478 (ttmt) cc_final: 0.8069 (ttpp) REVERT: C 71 GLN cc_start: 0.7749 (tp40) cc_final: 0.6948 (tp40) REVERT: C 75 TRP cc_start: 0.8442 (m-10) cc_final: 0.7673 (m-10) REVERT: C 115 GLU cc_start: 0.7454 (mt-10) cc_final: 0.6756 (mp0) REVERT: C 134 ARG cc_start: 0.7650 (tpt-90) cc_final: 0.7288 (tpt-90) REVERT: C 142 GLU cc_start: 0.7047 (mm-30) cc_final: 0.6760 (mm-30) REVERT: C 145 CYS cc_start: 0.7260 (OUTLIER) cc_final: 0.6759 (p) REVERT: C 156 HIS cc_start: 0.8407 (m90) cc_final: 0.8087 (m-70) REVERT: C 167 LYS cc_start: 0.8281 (mttt) cc_final: 0.7895 (mppt) REVERT: C 178 LYS cc_start: 0.8311 (ttpp) cc_final: 0.8094 (ttpp) REVERT: C 184 LEU cc_start: 0.8509 (tp) cc_final: 0.8058 (tt) REVERT: C 187 ILE cc_start: 0.8918 (mt) cc_final: 0.8712 (mm) REVERT: C 190 TYR cc_start: 0.8104 (t80) cc_final: 0.7679 (t80) REVERT: C 204 GLN cc_start: 0.8390 (tp40) cc_final: 0.7779 (mm-40) REVERT: C 208 ASP cc_start: 0.7280 (m-30) cc_final: 0.6818 (m-30) REVERT: C 221 ASP cc_start: 0.7820 (m-30) cc_final: 0.7256 (t0) REVERT: C 225 LEU cc_start: 0.8084 (mt) cc_final: 0.7777 (mt) REVERT: C 279 GLU cc_start: 0.7221 (tp30) cc_final: 0.6641 (tp30) REVERT: C 281 LEU cc_start: 0.8813 (mt) cc_final: 0.8540 (mm) REVERT: C 296 GLU cc_start: 0.7355 (mm-30) cc_final: 0.6705 (tp30) REVERT: C 302 ILE cc_start: 0.8301 (mt) cc_final: 0.7954 (tt) REVERT: C 332 ARG cc_start: 0.7896 (tpt-90) cc_final: 0.7391 (tpp80) REVERT: C 336 GLU cc_start: 0.7847 (mm-30) cc_final: 0.7645 (mm-30) REVERT: C 358 TYR cc_start: 0.7679 (t80) cc_final: 0.7169 (t80) REVERT: C 361 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7389 (mm-30) REVERT: C 368 GLU cc_start: 0.7718 (tp30) cc_final: 0.7364 (tp30) REVERT: D 145 GLN cc_start: 0.8086 (mt0) cc_final: 0.7781 (mt0) REVERT: D 148 ARG cc_start: 0.8694 (mmt180) cc_final: 0.7972 (mmt180) REVERT: E 13 GLN cc_start: 0.6767 (tp40) cc_final: 0.6523 (tp40) REVERT: E 15 ILE cc_start: 0.8537 (mm) cc_final: 0.8325 (mt) REVERT: E 17 SER cc_start: 0.8044 (m) cc_final: 0.7504 (t) REVERT: E 34 GLN cc_start: 0.8014 (tp40) cc_final: 0.7766 (tp40) REVERT: E 54 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7316 (mm-30) REVERT: E 60 LYS cc_start: 0.8091 (mtpp) cc_final: 0.7664 (ttmm) REVERT: E 61 MET cc_start: 0.7355 (mmm) cc_final: 0.6957 (mmm) REVERT: E 85 GLN cc_start: 0.8393 (mm110) cc_final: 0.8182 (mm110) REVERT: E 113 MET cc_start: 0.7580 (tpt) cc_final: 0.7260 (tpp) REVERT: E 127 THR cc_start: 0.8236 (m) cc_final: 0.7857 (p) REVERT: E 158 ILE cc_start: 0.8719 (mt) cc_final: 0.8266 (tp) REVERT: E 168 LYS cc_start: 0.8156 (ttmt) cc_final: 0.7574 (ttmt) REVERT: E 171 LYS cc_start: 0.7740 (tptt) cc_final: 0.7429 (tptt) REVERT: E 178 GLU cc_start: 0.6952 (tm-30) cc_final: 0.6345 (tm-30) REVERT: E 179 SER cc_start: 0.8088 (m) cc_final: 0.7706 (p) REVERT: E 182 LYS cc_start: 0.7529 (mtmt) cc_final: 0.7208 (mtmt) REVERT: E 201 LYS cc_start: 0.8005 (tptm) cc_final: 0.7785 (tptm) REVERT: E 202 ARG cc_start: 0.7687 (ttt-90) cc_final: 0.7406 (ttt90) REVERT: E 205 ARG cc_start: 0.7507 (mmm160) cc_final: 0.7115 (tpt170) REVERT: E 219 GLU cc_start: 0.7390 (pt0) cc_final: 0.7141 (pt0) REVERT: E 221 VAL cc_start: 0.8675 (t) cc_final: 0.8259 (m) REVERT: E 230 LYS cc_start: 0.8230 (mttt) cc_final: 0.7605 (mttm) REVERT: E 244 ASP cc_start: 0.7502 (m-30) cc_final: 0.7119 (m-30) REVERT: E 260 MET cc_start: 0.7476 (mmm) cc_final: 0.7236 (mmm) REVERT: E 265 LYS cc_start: 0.7746 (mtmm) cc_final: 0.7380 (mtmm) REVERT: E 281 LYS cc_start: 0.7935 (mttt) cc_final: 0.7474 (ttmm) REVERT: E 284 ASN cc_start: 0.7738 (m-40) cc_final: 0.6797 (t0) REVERT: E 285 LYS cc_start: 0.8105 (ttmm) cc_final: 0.7754 (ttmm) REVERT: E 288 ASP cc_start: 0.7602 (m-30) cc_final: 0.7376 (m-30) REVERT: E 331 SER cc_start: 0.8601 (t) cc_final: 0.8115 (p) REVERT: E 371 MET cc_start: 0.8195 (mtt) cc_final: 0.7925 (mtp) REVERT: E 388 GLU cc_start: 0.7542 (tp30) cc_final: 0.6685 (tp30) REVERT: E 392 ASN cc_start: 0.8262 (m-40) cc_final: 0.7882 (m110) REVERT: E 431 GLU cc_start: 0.7606 (mt-10) cc_final: 0.7101 (mm-30) REVERT: E 435 GLU cc_start: 0.7670 (mt-10) cc_final: 0.7213 (mt-10) REVERT: E 439 ASP cc_start: 0.7885 (p0) cc_final: 0.7641 (p0) REVERT: E 441 LYS cc_start: 0.8236 (mttt) cc_final: 0.7853 (mttt) REVERT: F 21 ARG cc_start: 0.8119 (mtm110) cc_final: 0.7825 (mtm-85) REVERT: F 38 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7487 (mm-30) REVERT: F 117 GLU cc_start: 0.7410 (tp30) cc_final: 0.7080 (mm-30) REVERT: F 139 GLU cc_start: 0.6999 (tt0) cc_final: 0.6698 (tt0) REVERT: F 147 ILE cc_start: 0.8135 (mt) cc_final: 0.7917 (mm) REVERT: F 160 LYS cc_start: 0.7775 (ttpt) cc_final: 0.7334 (ttpt) REVERT: F 163 LEU cc_start: 0.8161 (mt) cc_final: 0.7730 (mt) REVERT: F 167 GLU cc_start: 0.7687 (mt-10) cc_final: 0.7350 (mp0) REVERT: F 191 ASP cc_start: 0.7621 (m-30) cc_final: 0.7268 (m-30) REVERT: F 192 VAL cc_start: 0.8174 (t) cc_final: 0.7744 (m) REVERT: F 202 ILE cc_start: 0.8783 (mt) cc_final: 0.8540 (mm) REVERT: F 248 ASP cc_start: 0.7403 (m-30) cc_final: 0.7103 (m-30) REVERT: F 264 ASP cc_start: 0.7529 (t0) cc_final: 0.7265 (t0) REVERT: F 282 GLU cc_start: 0.7631 (mt-10) cc_final: 0.7272 (mt-10) REVERT: F 285 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7297 (mt-10) REVERT: F 292 ILE cc_start: 0.8620 (OUTLIER) cc_final: 0.8324 (mt) REVERT: F 300 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7195 (mt-10) REVERT: F 323 VAL cc_start: 0.8563 (t) cc_final: 0.8158 (p) REVERT: F 334 ARG cc_start: 0.7351 (ttm-80) cc_final: 0.7090 (ttm-80) REVERT: F 368 LYS cc_start: 0.8411 (ttmt) cc_final: 0.8092 (ttmm) REVERT: F 378 GLU cc_start: 0.7415 (tp30) cc_final: 0.7185 (tp30) REVERT: F 384 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6843 (mm-30) REVERT: F 404 GLN cc_start: 0.8085 (mt0) cc_final: 0.7726 (mt0) REVERT: F 419 THR cc_start: 0.8370 (p) cc_final: 0.7837 (t) REVERT: F 422 GLN cc_start: 0.7302 (mm-40) cc_final: 0.7013 (mm110) REVERT: F 427 LYS cc_start: 0.7889 (mmtt) cc_final: 0.7532 (mmtt) REVERT: G 13 GLN cc_start: 0.6907 (tm-30) cc_final: 0.6627 (tm-30) REVERT: G 22 LYS cc_start: 0.8426 (mmtm) cc_final: 0.8038 (mmtt) REVERT: G 37 SER cc_start: 0.8821 (m) cc_final: 0.8013 (t) REVERT: G 54 GLU cc_start: 0.7312 (mm-30) cc_final: 0.7065 (mm-30) REVERT: G 60 LYS cc_start: 0.8414 (ptmt) cc_final: 0.7884 (ptpp) REVERT: G 96 MET cc_start: 0.7174 (ttt) cc_final: 0.6955 (ttp) REVERT: G 102 TYR cc_start: 0.7681 (m-80) cc_final: 0.7354 (m-80) REVERT: G 113 MET cc_start: 0.7718 (tpp) cc_final: 0.7454 (tpp) REVERT: G 114 GLU cc_start: 0.7291 (mt-10) cc_final: 0.6984 (mt-10) REVERT: G 126 GLU cc_start: 0.7339 (mt-10) cc_final: 0.6755 (mt-10) REVERT: G 129 GLU cc_start: 0.7313 (tt0) cc_final: 0.6921 (tt0) REVERT: G 132 GLU cc_start: 0.7020 (tt0) cc_final: 0.6635 (mt-10) REVERT: G 142 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6259 (mt-10) REVERT: G 152 LYS cc_start: 0.7665 (mttm) cc_final: 0.6510 (mtmt) REVERT: G 155 SER cc_start: 0.7836 (p) cc_final: 0.7450 (t) REVERT: G 161 LEU cc_start: 0.7972 (mt) cc_final: 0.7659 (mp) REVERT: G 162 LYS cc_start: 0.8166 (ttmt) cc_final: 0.7716 (ttpp) REVERT: G 165 LYS cc_start: 0.7966 (pttp) cc_final: 0.7490 (pptt) REVERT: G 173 ASP cc_start: 0.8140 (t70) cc_final: 0.7805 (t70) REVERT: G 182 LYS cc_start: 0.8474 (mtpp) cc_final: 0.7941 (mtpp) REVERT: G 183 GLU cc_start: 0.7839 (mm-30) cc_final: 0.7435 (mm-30) REVERT: G 201 LYS cc_start: 0.7812 (mmtm) cc_final: 0.7404 (mmtm) REVERT: G 207 ASP cc_start: 0.7726 (p0) cc_final: 0.7243 (p0) REVERT: G 209 TYR cc_start: 0.7880 (m-80) cc_final: 0.7370 (m-80) REVERT: G 221 VAL cc_start: 0.8202 (m) cc_final: 0.7529 (p) REVERT: G 225 LYS cc_start: 0.8274 (mmpt) cc_final: 0.8009 (mmpt) REVERT: G 227 ASP cc_start: 0.7333 (t0) cc_final: 0.6919 (t0) REVERT: G 229 HIS cc_start: 0.7827 (t70) cc_final: 0.7385 (t70) REVERT: G 230 LYS cc_start: 0.7683 (mmmt) cc_final: 0.7280 (mttm) REVERT: G 235 ILE cc_start: 0.8398 (mt) cc_final: 0.8157 (mp) REVERT: G 242 ASP cc_start: 0.7141 (m-30) cc_final: 0.6594 (m-30) REVERT: G 247 ASN cc_start: 0.8328 (m-40) cc_final: 0.8046 (m110) REVERT: G 259 MET cc_start: 0.7699 (mmt) cc_final: 0.7491 (mmt) REVERT: G 279 ILE cc_start: 0.8224 (mm) cc_final: 0.7979 (mt) REVERT: G 281 LYS cc_start: 0.8272 (mtpp) cc_final: 0.7846 (ttmm) REVERT: G 286 TYR cc_start: 0.8616 (m-10) cc_final: 0.8411 (m-80) REVERT: G 303 GLU cc_start: 0.7227 (mm-30) cc_final: 0.6963 (mm-30) REVERT: G 346 SER cc_start: 0.8083 (m) cc_final: 0.7476 (p) REVERT: G 356 ASP cc_start: 0.7528 (t0) cc_final: 0.6955 (t0) REVERT: G 370 GLU cc_start: 0.8039 (mt-10) cc_final: 0.7616 (mt-10) REVERT: G 392 ASN cc_start: 0.8428 (m-40) cc_final: 0.7888 (m-40) REVERT: G 418 LYS cc_start: 0.8559 (ttpt) cc_final: 0.8308 (mtpt) REVERT: G 420 ASN cc_start: 0.7862 (t0) cc_final: 0.7474 (t0) REVERT: G 426 GLU cc_start: 0.7394 (mm-30) cc_final: 0.7123 (mm-30) REVERT: G 431 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7158 (mt-10) REVERT: G 432 GLU cc_start: 0.7413 (tt0) cc_final: 0.7038 (tt0) REVERT: G 435 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7467 (mt-10) REVERT: G 441 LYS cc_start: 0.8343 (mttt) cc_final: 0.7908 (mtpp) REVERT: G 446 ILE cc_start: 0.8244 (mt) cc_final: 0.7975 (mm) REVERT: G 455 MET cc_start: 0.3854 (mmm) cc_final: 0.3631 (mmm) REVERT: H 22 ILE cc_start: 0.8309 (mt) cc_final: 0.8052 (mm) REVERT: H 38 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7580 (mm-30) REVERT: H 67 LYS cc_start: 0.8351 (mttt) cc_final: 0.7906 (mttt) REVERT: H 92 GLN cc_start: 0.8374 (mm-40) cc_final: 0.7983 (mm-40) REVERT: H 125 ARG cc_start: 0.7495 (mtm-85) cc_final: 0.7186 (mmm-85) REVERT: H 133 GLU cc_start: 0.7156 (tt0) cc_final: 0.6908 (tt0) REVERT: H 142 VAL cc_start: 0.8593 (t) cc_final: 0.8203 (m) REVERT: H 146 GLN cc_start: 0.7411 (pt0) cc_final: 0.6224 (pt0) REVERT: H 160 LYS cc_start: 0.8177 (mttt) cc_final: 0.7189 (mttt) REVERT: H 168 MET cc_start: 0.7266 (ttm) cc_final: 0.6784 (ttm) REVERT: H 169 GLU cc_start: 0.7398 (tt0) cc_final: 0.6941 (tt0) REVERT: H 178 MET cc_start: 0.8183 (tpp) cc_final: 0.7436 (tpp) REVERT: H 182 LEU cc_start: 0.8853 (mt) cc_final: 0.8312 (mt) REVERT: H 186 LYS cc_start: 0.8470 (ttpt) cc_final: 0.8060 (mtpt) REVERT: H 202 ILE cc_start: 0.7907 (mt) cc_final: 0.7429 (pt) REVERT: H 204 LYS cc_start: 0.8306 (mtpt) cc_final: 0.8035 (mtpt) REVERT: H 221 GLN cc_start: 0.7498 (mt0) cc_final: 0.7295 (mt0) REVERT: H 232 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7602 (tp) REVERT: H 238 VAL cc_start: 0.8264 (t) cc_final: 0.8039 (p) REVERT: H 255 GLN cc_start: 0.7923 (mm110) cc_final: 0.7550 (mm110) REVERT: H 267 GLU cc_start: 0.6724 (mt-10) cc_final: 0.6487 (mt-10) REVERT: H 279 LYS cc_start: 0.8357 (tppt) cc_final: 0.7799 (mmmm) REVERT: H 288 LYS cc_start: 0.8216 (mtmt) cc_final: 0.7781 (mtpp) REVERT: H 317 GLU cc_start: 0.7656 (mt-10) cc_final: 0.6828 (mp0) REVERT: H 332 ILE cc_start: 0.8560 (mt) cc_final: 0.8170 (tt) REVERT: H 348 ILE cc_start: 0.8195 (tp) cc_final: 0.7451 (mp) REVERT: H 349 ASP cc_start: 0.7324 (p0) cc_final: 0.6988 (p0) REVERT: H 352 ASP cc_start: 0.7554 (m-30) cc_final: 0.7080 (m-30) REVERT: H 358 SER cc_start: 0.8783 (m) cc_final: 0.8350 (p) REVERT: H 365 LYS cc_start: 0.8242 (mtpt) cc_final: 0.8016 (mtpt) REVERT: H 366 ASP cc_start: 0.7414 (m-30) cc_final: 0.7103 (m-30) REVERT: H 368 LYS cc_start: 0.8704 (ttmt) cc_final: 0.8354 (ttpt) REVERT: H 381 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7473 (mp0) REVERT: H 396 GLU cc_start: 0.7245 (mt-10) cc_final: 0.7015 (mp0) REVERT: H 404 GLN cc_start: 0.8135 (mt0) cc_final: 0.7846 (mt0) REVERT: H 415 LYS cc_start: 0.8829 (tptt) cc_final: 0.8508 (tppp) REVERT: H 417 LYS cc_start: 0.8627 (mtmt) cc_final: 0.8275 (mtmt) REVERT: H 443 MET cc_start: 0.7841 (ttm) cc_final: 0.7569 (ttt) REVERT: I 19 SER cc_start: 0.8720 (m) cc_final: 0.8010 (p) REVERT: I 34 GLN cc_start: 0.7902 (tm-30) cc_final: 0.7344 (tm-30) REVERT: I 42 GLN cc_start: 0.8233 (mm110) cc_final: 0.7992 (mm-40) REVERT: I 43 GLU cc_start: 0.7719 (mp0) cc_final: 0.6791 (mp0) REVERT: I 44 ASN cc_start: 0.7964 (t0) cc_final: 0.7551 (t0) REVERT: I 47 GLU cc_start: 0.7377 (mt-10) cc_final: 0.6983 (mt-10) REVERT: I 87 LEU cc_start: 0.8349 (mt) cc_final: 0.8113 (mm) REVERT: I 90 LYS cc_start: 0.8046 (pttt) cc_final: 0.7743 (pttt) REVERT: I 110 GLU cc_start: 0.7868 (tp30) cc_final: 0.7302 (tp30) REVERT: I 114 GLU cc_start: 0.7505 (mt-10) cc_final: 0.7145 (mt-10) REVERT: I 124 ILE cc_start: 0.8709 (mt) cc_final: 0.8351 (tp) REVERT: I 128 LYS cc_start: 0.7961 (mmmt) cc_final: 0.7711 (mmmm) REVERT: I 132 GLU cc_start: 0.7184 (tt0) cc_final: 0.6872 (tt0) REVERT: I 137 GLU cc_start: 0.7346 (tt0) cc_final: 0.6990 (tt0) REVERT: I 138 LEU cc_start: 0.8396 (tp) cc_final: 0.8108 (tt) REVERT: I 179 SER cc_start: 0.8279 (m) cc_final: 0.7815 (t) REVERT: I 184 ARG cc_start: 0.7374 (mtt180) cc_final: 0.7028 (mtt180) REVERT: I 201 LYS cc_start: 0.8160 (ttmt) cc_final: 0.7435 (ttmt) REVERT: I 216 GLU cc_start: 0.7337 (tt0) cc_final: 0.6911 (tt0) REVERT: I 219 GLU cc_start: 0.7470 (tp30) cc_final: 0.6969 (tp30) REVERT: I 221 VAL cc_start: 0.8455 (OUTLIER) cc_final: 0.8112 (m) REVERT: I 230 LYS cc_start: 0.8099 (mttp) cc_final: 0.7535 (mttp) REVERT: I 256 ILE cc_start: 0.8472 (tp) cc_final: 0.8249 (tp) REVERT: I 260 MET cc_start: 0.7375 (mtp) cc_final: 0.7043 (mtp) REVERT: I 268 LYS cc_start: 0.8294 (mtmt) cc_final: 0.7738 (mtmm) REVERT: I 274 LYS cc_start: 0.8304 (tptt) cc_final: 0.7892 (tptt) REVERT: I 323 ILE cc_start: 0.8343 (OUTLIER) cc_final: 0.7983 (pt) REVERT: I 337 VAL cc_start: 0.8362 (m) cc_final: 0.8084 (p) REVERT: I 353 ASP cc_start: 0.7215 (m-30) cc_final: 0.6899 (m-30) REVERT: I 362 ARG cc_start: 0.8181 (ttp80) cc_final: 0.7923 (ttp80) REVERT: I 404 ARG cc_start: 0.7747 (ttm110) cc_final: 0.7464 (ttm110) REVERT: I 415 LEU cc_start: 0.8007 (mt) cc_final: 0.7680 (mm) REVERT: I 419 ILE cc_start: 0.8733 (mt) cc_final: 0.8498 (mm) REVERT: I 427 LYS cc_start: 0.8541 (tttt) cc_final: 0.7981 (tttt) REVERT: I 431 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7228 (mt-10) REVERT: I 432 GLU cc_start: 0.7418 (tt0) cc_final: 0.7168 (tt0) REVERT: I 434 SER cc_start: 0.8483 (m) cc_final: 0.8012 (p) REVERT: I 435 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7370 (mm-30) REVERT: I 441 LYS cc_start: 0.8212 (mttm) cc_final: 0.7745 (mttm) REVERT: J 22 ILE cc_start: 0.8321 (mt) cc_final: 0.7509 (mm) REVERT: J 38 GLU cc_start: 0.7837 (mm-30) cc_final: 0.7373 (mm-30) REVERT: J 49 GLN cc_start: 0.7456 (OUTLIER) cc_final: 0.7159 (mm-40) REVERT: J 62 MET cc_start: 0.7590 (ttt) cc_final: 0.7377 (ttp) REVERT: J 83 LYS cc_start: 0.8342 (mtmm) cc_final: 0.8043 (mtmm) REVERT: J 98 THR cc_start: 0.8130 (m) cc_final: 0.7891 (t) REVERT: J 115 LYS cc_start: 0.7971 (mtmt) cc_final: 0.7608 (mtmt) REVERT: J 117 GLU cc_start: 0.7564 (tp30) cc_final: 0.6980 (mm-30) REVERT: J 120 THR cc_start: 0.8067 (m) cc_final: 0.7826 (p) REVERT: J 129 VAL cc_start: 0.8589 (t) cc_final: 0.8152 (m) REVERT: J 133 GLU cc_start: 0.7352 (pt0) cc_final: 0.7070 (pt0) REVERT: J 139 GLU cc_start: 0.6723 (tt0) cc_final: 0.6352 (tt0) REVERT: J 146 GLN cc_start: 0.6402 (mp10) cc_final: 0.5994 (mp10) REVERT: J 160 LYS cc_start: 0.7531 (mmtm) cc_final: 0.6794 (mmtm) REVERT: J 169 GLU cc_start: 0.7055 (OUTLIER) cc_final: 0.6781 (tm-30) REVERT: J 171 ILE cc_start: 0.8091 (tt) cc_final: 0.7775 (tp) REVERT: J 194 THR cc_start: 0.7817 (t) cc_final: 0.7471 (p) REVERT: J 205 LEU cc_start: 0.8485 (mt) cc_final: 0.8131 (mt) REVERT: J 225 VAL cc_start: 0.8059 (t) cc_final: 0.7770 (m) REVERT: J 234 LYS cc_start: 0.8191 (mtpt) cc_final: 0.7752 (mtpp) REVERT: J 269 LYS cc_start: 0.8191 (mmtp) cc_final: 0.7563 (mmtp) REVERT: J 270 SER cc_start: 0.8053 (p) cc_final: 0.7760 (t) REVERT: J 274 GLU cc_start: 0.7199 (mm-30) cc_final: 0.6754 (mm-30) REVERT: J 299 ASP cc_start: 0.7363 (t0) cc_final: 0.6527 (t0) REVERT: J 300 GLU cc_start: 0.7352 (mp0) cc_final: 0.6497 (mp0) REVERT: J 305 ASP cc_start: 0.7737 (p0) cc_final: 0.7270 (p0) REVERT: J 314 ARG cc_start: 0.7041 (mmt180) cc_final: 0.6699 (mmt180) REVERT: J 320 MET cc_start: 0.8085 (tpp) cc_final: 0.7876 (tpp) REVERT: J 326 MET cc_start: 0.8265 (mtm) cc_final: 0.7858 (mtm) REVERT: J 352 ASP cc_start: 0.7656 (m-30) cc_final: 0.7202 (t0) REVERT: J 353 ARG cc_start: 0.7672 (mtt-85) cc_final: 0.7289 (mtt180) REVERT: J 358 SER cc_start: 0.8833 (m) cc_final: 0.8426 (p) REVERT: J 362 TYR cc_start: 0.8260 (m-80) cc_final: 0.7622 (m-80) REVERT: J 365 LYS cc_start: 0.7486 (ttpp) cc_final: 0.7140 (ttpp) REVERT: J 366 ASP cc_start: 0.7585 (m-30) cc_final: 0.7013 (m-30) REVERT: J 376 GLU cc_start: 0.7488 (tt0) cc_final: 0.7202 (tt0) REVERT: J 389 VAL cc_start: 0.8298 (t) cc_final: 0.7995 (p) REVERT: J 395 LEU cc_start: 0.8852 (mt) cc_final: 0.8552 (mp) REVERT: J 414 ARG cc_start: 0.7586 (mtp-110) cc_final: 0.7222 (mtp-110) REVERT: J 415 LYS cc_start: 0.8659 (tptt) cc_final: 0.8399 (mmmt) REVERT: J 417 LYS cc_start: 0.8333 (mmtm) cc_final: 0.8049 (mmtm) REVERT: J 430 TYR cc_start: 0.8045 (t80) cc_final: 0.7825 (t80) REVERT: J 447 GLN cc_start: 0.7140 (pt0) cc_final: 0.6909 (pt0) REVERT: Q 23 LEU cc_start: 0.7624 (mt) cc_final: 0.7301 (mt) REVERT: Q 29 ARG cc_start: 0.7847 (ttm170) cc_final: 0.7635 (ttm170) REVERT: Q 33 LEU cc_start: 0.8711 (mt) cc_final: 0.8444 (mt) REVERT: Q 42 ARG cc_start: 0.7558 (mtp-110) cc_final: 0.6841 (mtp-110) REVERT: Q 51 LEU cc_start: 0.8570 (tp) cc_final: 0.8004 (tp) REVERT: Q 55 LEU cc_start: 0.8617 (mt) cc_final: 0.8325 (mt) REVERT: Q 79 ILE cc_start: 0.7797 (pt) cc_final: 0.6865 (pt) REVERT: Q 81 ARG cc_start: 0.7907 (tpt170) cc_final: 0.7124 (tpt170) REVERT: Q 82 HIS cc_start: 0.8071 (m170) cc_final: 0.7714 (m90) REVERT: Q 93 LEU cc_start: 0.8453 (mt) cc_final: 0.8193 (mt) REVERT: Q 96 LEU cc_start: 0.8752 (tp) cc_final: 0.8457 (tp) REVERT: Q 97 LEU cc_start: 0.8624 (mt) cc_final: 0.8353 (mt) REVERT: Q 101 THR cc_start: 0.8887 (m) cc_final: 0.8484 (t) REVERT: R 42 TYR cc_start: 0.7607 (t80) cc_final: 0.7269 (t80) REVERT: R 62 MET cc_start: 0.8005 (mmm) cc_final: 0.7784 (mmm) REVERT: R 65 PHE cc_start: 0.8421 (t80) cc_final: 0.8085 (t80) REVERT: R 85 LYS cc_start: 0.8828 (mttp) cc_final: 0.8521 (mttp) REVERT: R 108 LYS cc_start: 0.8179 (ptpt) cc_final: 0.7834 (ptpt) REVERT: R 109 HIS cc_start: 0.7806 (m-70) cc_final: 0.7483 (m-70) REVERT: R 113 GLU cc_start: 0.8245 (mm-30) cc_final: 0.7998 (mm-30) REVERT: R 120 LYS cc_start: 0.8892 (tttp) cc_final: 0.8349 (tttp) REVERT: S 29 ARG cc_start: 0.8291 (ttp-170) cc_final: 0.7969 (ttt180) REVERT: S 34 LEU cc_start: 0.8833 (mt) cc_final: 0.8476 (mt) REVERT: S 50 TYR cc_start: 0.7836 (t80) cc_final: 0.6903 (t80) REVERT: S 54 VAL cc_start: 0.9054 (t) cc_final: 0.8789 (p) REVERT: S 55 LEU cc_start: 0.9125 (mt) cc_final: 0.8847 (mt) REVERT: S 56 GLU cc_start: 0.8503 (tt0) cc_final: 0.8182 (tt0) REVERT: S 57 TYR cc_start: 0.8260 (t80) cc_final: 0.7938 (t80) REVERT: S 81 ARG cc_start: 0.8376 (tpt170) cc_final: 0.7333 (tpt170) REVERT: S 83 LEU cc_start: 0.8845 (mt) cc_final: 0.8489 (tt) REVERT: S 85 LEU cc_start: 0.8587 (mt) cc_final: 0.8258 (mt) REVERT: S 89 ASN cc_start: 0.8443 (m-40) cc_final: 0.8201 (m-40) REVERT: S 93 LEU cc_start: 0.8284 (OUTLIER) cc_final: 0.7983 (mp) REVERT: S 95 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8396 (ttmt) REVERT: T 43 LYS cc_start: 0.8908 (mttt) cc_final: 0.8603 (mttt) REVERT: T 61 ILE cc_start: 0.8870 (OUTLIER) cc_final: 0.8457 (mt) REVERT: T 62 MET cc_start: 0.8312 (mmm) cc_final: 0.7988 (mmm) REVERT: T 63 ASN cc_start: 0.8518 (t0) cc_final: 0.8255 (t0) REVERT: T 64 SER cc_start: 0.8981 (t) cc_final: 0.8571 (p) REVERT: T 65 PHE cc_start: 0.8581 (t80) cc_final: 0.8185 (t80) REVERT: T 66 VAL cc_start: 0.8915 (t) cc_final: 0.8633 (p) REVERT: T 79 ARG cc_start: 0.7663 (mtm110) cc_final: 0.7356 (mtm110) REVERT: T 95 GLN cc_start: 0.8762 (tt0) cc_final: 0.8098 (tt0) REVERT: T 96 THR cc_start: 0.8947 (m) cc_final: 0.8727 (p) REVERT: T 101 LEU cc_start: 0.8637 (OUTLIER) cc_final: 0.8311 (mm) REVERT: T 108 LYS cc_start: 0.8440 (mtmm) cc_final: 0.7881 (mtmm) REVERT: T 111 VAL cc_start: 0.8513 (t) cc_final: 0.8208 (p) REVERT: T 120 LYS cc_start: 0.8846 (tttp) cc_final: 0.8501 (mtpp) REVERT: U 90 MET cc_start: 0.7846 (mmm) cc_final: 0.7130 (mmm) REVERT: U 92 LEU cc_start: 0.8589 (mt) cc_final: 0.8331 (mt) REVERT: U 106 ASP cc_start: 0.8295 (m-30) cc_final: 0.7753 (m-30) REVERT: U 120 MET cc_start: 0.6966 (mtp) cc_final: 0.6752 (mtp) REVERT: U 126 LEU cc_start: 0.8536 (tp) cc_final: 0.8220 (tp) REVERT: U 129 ARG cc_start: 0.7939 (tpt90) cc_final: 0.7292 (tpt90) REVERT: V 59 LYS cc_start: 0.8876 (tttm) cc_final: 0.8545 (tttm) REVERT: V 64 ASN cc_start: 0.8574 (m-40) cc_final: 0.8241 (m-40) REVERT: V 66 ILE cc_start: 0.8698 (OUTLIER) cc_final: 0.8458 (mp) REVERT: V 84 MET cc_start: 0.7839 (mmm) cc_final: 0.7354 (tpp) REVERT: V 90 LEU cc_start: 0.8336 (mt) cc_final: 0.8118 (mm) REVERT: W 42 ARG cc_start: 0.7938 (mtm110) cc_final: 0.7203 (mtm110) REVERT: W 52 ARG cc_start: 0.8119 (mtm-85) cc_final: 0.7508 (mtm-85) REVERT: W 53 ARG cc_start: 0.8258 (ttp-110) cc_final: 0.7930 (ttp-170) REVERT: W 63 ARG cc_start: 0.7363 (mmm-85) cc_final: 0.6565 (mmm-85) REVERT: W 68 GLN cc_start: 0.8495 (tt0) cc_final: 0.8194 (tt0) REVERT: W 72 ARG cc_start: 0.8176 (mtm180) cc_final: 0.7660 (mtm180) REVERT: W 90 MET cc_start: 0.7281 (mmm) cc_final: 0.6776 (mmm) REVERT: W 108 ASN cc_start: 0.8470 (t0) cc_final: 0.8224 (t0) REVERT: W 116 ARG cc_start: 0.7172 (OUTLIER) cc_final: 0.6206 (ttm170) REVERT: X 26 ILE cc_start: 0.8700 (tp) cc_final: 0.8493 (tp) REVERT: X 55 ARG cc_start: 0.8203 (mtt90) cc_final: 0.7908 (mtt90) REVERT: X 58 LEU cc_start: 0.8524 (tp) cc_final: 0.7976 (tp) REVERT: X 61 PHE cc_start: 0.8637 (t80) cc_final: 0.8273 (t80) REVERT: X 62 LEU cc_start: 0.8578 (mt) cc_final: 0.8069 (mt) REVERT: X 67 ARG cc_start: 0.8397 (ttm110) cc_final: 0.7865 (ttm110) REVERT: X 72 TYR cc_start: 0.8509 (m-80) cc_final: 0.8171 (m-80) REVERT: X 84 MET cc_start: 0.7955 (tpt) cc_final: 0.7382 (tpt) REVERT: X 88 TYR cc_start: 0.8302 (m-10) cc_final: 0.7728 (m-10) outliers start: 121 outliers final: 86 residues processed: 1636 average time/residue: 0.2908 time to fit residues: 750.4017 Evaluate side-chains 1675 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 1576 time to evaluate : 1.379 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 849 MET Chi-restraints excluded: chain A residue 860 ARG Chi-restraints excluded: chain A residue 925 THR Chi-restraints excluded: chain A residue 1885 TYR Chi-restraints excluded: chain A residue 1888 SER Chi-restraints excluded: chain A residue 1907 LEU Chi-restraints excluded: chain A residue 1909 GLU Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2102 MET Chi-restraints excluded: chain A residue 2128 THR Chi-restraints excluded: chain B residue 191 GLU Chi-restraints excluded: chain C residue 145 CYS Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 199 THR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 111 ARG Chi-restraints excluded: chain D residue 144 HIS Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 309 ILE Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain F residue 46 MET Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 177 LYS Chi-restraints excluded: chain F residue 188 GLN Chi-restraints excluded: chain F residue 197 LYS Chi-restraints excluded: chain F residue 292 ILE Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 396 GLU Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 159 ILE Chi-restraints excluded: chain G residue 180 LEU Chi-restraints excluded: chain G residue 389 GLU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 424 SER Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 88 MET Chi-restraints excluded: chain H residue 205 LEU Chi-restraints excluded: chain H residue 218 MET Chi-restraints excluded: chain H residue 231 GLU Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 328 THR Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 434 LEU Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 231 LYS Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 235 ILE Chi-restraints excluded: chain I residue 289 GLN Chi-restraints excluded: chain I residue 323 ILE Chi-restraints excluded: chain I residue 345 THR Chi-restraints excluded: chain I residue 416 LEU Chi-restraints excluded: chain I residue 422 LYS Chi-restraints excluded: chain I residue 433 ILE Chi-restraints excluded: chain J residue 49 GLN Chi-restraints excluded: chain J residue 169 GLU Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 275 GLN Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 437 SER Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain P residue 292 LEU Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain T residue 61 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain W residue 116 ARG Chi-restraints excluded: chain W residue 122 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 2 optimal weight: 10.0000 chunk 455 optimal weight: 3.9990 chunk 212 optimal weight: 2.9990 chunk 90 optimal weight: 0.6980 chunk 417 optimal weight: 4.9990 chunk 421 optimal weight: 3.9990 chunk 10 optimal weight: 1.9990 chunk 104 optimal weight: 0.7980 chunk 449 optimal weight: 2.9990 chunk 489 optimal weight: 9.9990 chunk 18 optimal weight: 0.7980 overall best weight: 1.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 716 ASN ** A 780 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 29 GLN C 61 GLN C 118 GLN C 387 HIS D 39 ASN E 335 ASN E 348 HIS F 146 GLN G 115 ASN 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 181 GLN I 393 HIS I 408 GLN I 420 ASN J 49 GLN J 121 GLN J 245 HIS R 63 ASN ** V 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.119300 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3184 r_free = 0.3184 target = 0.096895 restraints weight = 78568.161| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3237 r_free = 0.3237 target = 0.100158 restraints weight = 34384.724| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.102252 restraints weight = 18996.756| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3291 r_free = 0.3291 target = 0.103654 restraints weight = 12415.200| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3305 r_free = 0.3305 target = 0.104549 restraints weight = 9207.286| |-----------------------------------------------------------------------------| r_work (final): 0.3355 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7460 moved from start: 0.3147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 44474 Z= 0.211 Angle : 0.614 10.571 61121 Z= 0.325 Chirality : 0.045 0.283 6953 Planarity : 0.004 0.060 6933 Dihedral : 21.054 178.094 8098 Min Nonbonded Distance : 1.779 Molprobity Statistics. All-atom Clashscore : 9.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 3.16 % Allowed : 17.49 % Favored : 79.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.66 (0.12), residues: 4725 helix: 1.97 (0.11), residues: 2405 sheet: 0.43 (0.20), residues: 691 loop : 0.19 (0.15), residues: 1629 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG A2104 TYR 0.029 0.002 TYR A2040 PHE 0.033 0.001 PHE V 61 TRP 0.093 0.002 TRP A 786 HIS 0.007 0.001 HIS I 156 Details of bonding type rmsd/Z covalent geometry : bond 0.00414 / 0.21 (44466) covalent geometry : angle 0.61267 / 0.32 (61112) hydrogen bonds : bond 0.04153 / 2.83 ( 2167) hydrogen bonds : angle 3.89439 / 2.87 ( 5976) metal coordination : bond 0.01865 / 0.77 ( 8) metal coordination : angle 2.86844 / 1.36 ( 9) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1750 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 130 poor density : 1620 time to evaluate : 1.442 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 622 GLN cc_start: 0.8392 (mt0) cc_final: 0.7727 (mm-40) REVERT: A 632 MET cc_start: 0.7900 (mmm) cc_final: 0.7580 (mmm) REVERT: A 633 TYR cc_start: 0.8165 (t80) cc_final: 0.7879 (t80) REVERT: A 663 GLU cc_start: 0.7083 (mp0) cc_final: 0.6645 (mp0) REVERT: A 684 MET cc_start: 0.7086 (tpt) cc_final: 0.6637 (tpt) REVERT: A 698 TYR cc_start: 0.7895 (t80) cc_final: 0.7573 (t80) REVERT: A 733 GLN cc_start: 0.8485 (mm-40) cc_final: 0.8167 (mm-40) REVERT: A 738 LYS cc_start: 0.7612 (tptp) cc_final: 0.7345 (mmtm) REVERT: A 749 GLN cc_start: 0.8224 (pm20) cc_final: 0.7861 (pm20) REVERT: A 759 TRP cc_start: 0.8591 (t60) cc_final: 0.7879 (t60) REVERT: A 760 GLN cc_start: 0.8093 (mt0) cc_final: 0.7566 (mm-40) REVERT: A 770 ARG cc_start: 0.7741 (mtt180) cc_final: 0.7196 (mtm180) REVERT: A 789 MET cc_start: 0.7347 (mmp) cc_final: 0.6853 (mmt) REVERT: A 791 PHE cc_start: 0.8691 (t80) cc_final: 0.8145 (t80) REVERT: A 806 TRP cc_start: 0.7208 (m-10) cc_final: 0.6938 (m-10) REVERT: A 811 LEU cc_start: 0.8284 (mt) cc_final: 0.7858 (mt) REVERT: A 815 ILE cc_start: 0.7393 (mm) cc_final: 0.7160 (mm) REVERT: A 825 LEU cc_start: 0.9076 (tp) cc_final: 0.8816 (tt) REVERT: A 836 PHE cc_start: 0.7873 (m-80) cc_final: 0.7225 (m-10) REVERT: A 863 LYS cc_start: 0.8374 (tptp) cc_final: 0.8163 (tptp) REVERT: A 866 ARG cc_start: 0.7717 (mtt180) cc_final: 0.7419 (mtm-85) REVERT: A 868 LEU cc_start: 0.8153 (mp) cc_final: 0.7884 (mm) REVERT: A 872 PHE cc_start: 0.8295 (m-10) cc_final: 0.8079 (m-10) REVERT: A 898 ARG cc_start: 0.8282 (mtp180) cc_final: 0.7793 (mtp85) REVERT: A 899 LYS cc_start: 0.8685 (mtmt) cc_final: 0.8084 (mtmt) REVERT: A 902 ASN cc_start: 0.7646 (m-40) cc_final: 0.6880 (m110) REVERT: A 924 SER cc_start: 0.8028 (t) cc_final: 0.7782 (p) REVERT: A 943 MET cc_start: 0.7179 (tpp) cc_final: 0.6917 (mmp) REVERT: A 952 GLU cc_start: 0.7932 (mm-30) cc_final: 0.7579 (mm-30) REVERT: A 966 ARG cc_start: 0.7391 (mtp85) cc_final: 0.7148 (mtp85) REVERT: A 990 VAL cc_start: 0.6364 (OUTLIER) cc_final: 0.6153 (m) REVERT: A 992 MET cc_start: 0.4940 (mmp) cc_final: 0.3903 (mmm) REVERT: A 1884 PHE cc_start: 0.6825 (m-10) cc_final: 0.6532 (m-10) REVERT: A 1890 GLU cc_start: 0.7047 (pp20) cc_final: 0.6774 (pp20) REVERT: A 1893 ARG cc_start: 0.7474 (mtt180) cc_final: 0.7203 (mtt90) REVERT: A 1894 LYS cc_start: 0.7846 (OUTLIER) cc_final: 0.7292 (ptpp) REVERT: A 1902 GLU cc_start: 0.7465 (tp30) cc_final: 0.7059 (tp30) REVERT: A 1921 GLU cc_start: 0.7593 (mp0) cc_final: 0.7261 (mp0) REVERT: A 1948 PHE cc_start: 0.8786 (t80) cc_final: 0.8498 (t80) REVERT: A 1964 GLN cc_start: 0.8458 (mt0) cc_final: 0.7660 (mt0) REVERT: A 1973 ILE cc_start: 0.8240 (mt) cc_final: 0.7912 (mt) REVERT: A 1974 GLU cc_start: 0.7628 (mm-30) cc_final: 0.7298 (mm-30) REVERT: A 1984 GLU cc_start: 0.7500 (tp30) cc_final: 0.7172 (tp30) REVERT: A 2001 PRO cc_start: 0.8593 (Cg_exo) cc_final: 0.8294 (Cg_endo) REVERT: A 2014 LEU cc_start: 0.8116 (mt) cc_final: 0.7636 (mm) REVERT: A 2022 HIS cc_start: 0.6991 (t70) cc_final: 0.6179 (t70) REVERT: A 2034 ASP cc_start: 0.7136 (t0) cc_final: 0.6860 (t70) REVERT: A 2036 ARG cc_start: 0.8419 (ttp80) cc_final: 0.7990 (ptt90) REVERT: A 2052 LEU cc_start: 0.8754 (mt) cc_final: 0.8536 (mm) REVERT: A 2068 MET cc_start: 0.7193 (mtt) cc_final: 0.6969 (mtm) REVERT: A 2072 LEU cc_start: 0.8673 (tp) cc_final: 0.8441 (tp) REVERT: A 2127 LEU cc_start: 0.8084 (mt) cc_final: 0.7762 (mm) REVERT: A 2131 ASP cc_start: 0.7819 (p0) cc_final: 0.7485 (p0) REVERT: A 2147 GLN cc_start: 0.7661 (tp40) cc_final: 0.7165 (tp-100) REVERT: A 2149 GLN cc_start: 0.8334 (mt0) cc_final: 0.7956 (pt0) REVERT: A 2154 ARG cc_start: 0.7401 (ptp90) cc_final: 0.6989 (ptp90) REVERT: A 2174 GLU cc_start: 0.7443 (mt-10) cc_final: 0.7216 (mt-10) REVERT: A 2178 LYS cc_start: 0.8097 (ttmt) cc_final: 0.6800 (tppp) REVERT: A 2179 LYS cc_start: 0.8430 (tppp) cc_final: 0.8076 (tppp) REVERT: A 2181 ASN cc_start: 0.8273 (m110) cc_final: 0.7915 (p0) REVERT: A 2182 GLN cc_start: 0.8137 (mt0) cc_final: 0.7891 (mt0) REVERT: C 7 ASP cc_start: 0.8038 (m-30) cc_final: 0.7709 (m-30) REVERT: C 12 ASN cc_start: 0.7272 (m-40) cc_final: 0.6934 (m-40) REVERT: C 56 TYR cc_start: 0.7805 (m-80) cc_final: 0.7271 (m-80) REVERT: C 71 GLN cc_start: 0.7785 (tp40) cc_final: 0.7008 (tp40) REVERT: C 115 GLU cc_start: 0.7355 (mt-10) cc_final: 0.7031 (mp0) REVERT: C 134 ARG cc_start: 0.7653 (tpt-90) cc_final: 0.7119 (tpt-90) REVERT: C 142 GLU cc_start: 0.7165 (mm-30) cc_final: 0.6885 (mm-30) REVERT: C 145 CYS cc_start: 0.7212 (p) cc_final: 0.6735 (p) REVERT: C 178 LYS cc_start: 0.8357 (ttpp) cc_final: 0.8146 (ttpp) REVERT: C 184 LEU cc_start: 0.8523 (tp) cc_final: 0.8083 (tt) REVERT: C 190 TYR cc_start: 0.8127 (t80) cc_final: 0.7771 (t80) REVERT: C 204 GLN cc_start: 0.8470 (tp40) cc_final: 0.7865 (mm-40) REVERT: C 208 ASP cc_start: 0.7297 (m-30) cc_final: 0.6857 (m-30) REVERT: C 221 ASP cc_start: 0.7860 (m-30) cc_final: 0.7298 (t0) REVERT: C 225 LEU cc_start: 0.8083 (mt) cc_final: 0.7766 (mt) REVERT: C 279 GLU cc_start: 0.7250 (tp30) cc_final: 0.6754 (tp30) REVERT: C 281 LEU cc_start: 0.8837 (mt) cc_final: 0.8580 (mm) REVERT: C 296 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6789 (tp30) REVERT: C 302 ILE cc_start: 0.8469 (mt) cc_final: 0.8170 (tt) REVERT: C 332 ARG cc_start: 0.7947 (tpt-90) cc_final: 0.7230 (tpp80) REVERT: C 336 GLU cc_start: 0.7851 (mm-30) cc_final: 0.7443 (mm-30) REVERT: C 358 TYR cc_start: 0.7677 (t80) cc_final: 0.7168 (t80) REVERT: C 361 GLU cc_start: 0.7778 (mm-30) cc_final: 0.7406 (mm-30) REVERT: C 368 GLU cc_start: 0.7702 (tp30) cc_final: 0.7348 (tp30) REVERT: D 145 GLN cc_start: 0.8168 (mt0) cc_final: 0.7839 (mt0) REVERT: D 148 ARG cc_start: 0.8728 (mmt180) cc_final: 0.8099 (mmt180) REVERT: E 17 SER cc_start: 0.8058 (m) cc_final: 0.7566 (t) REVERT: E 34 GLN cc_start: 0.8089 (tp40) cc_final: 0.7832 (tp40) REVERT: E 44 ASN cc_start: 0.7320 (t0) cc_final: 0.6896 (t0) REVERT: E 54 GLU cc_start: 0.7641 (mt-10) cc_final: 0.7344 (mm-30) REVERT: E 60 LYS cc_start: 0.8107 (mtpp) cc_final: 0.7713 (ttmm) REVERT: E 61 MET cc_start: 0.7373 (mmm) cc_final: 0.6978 (mmm) REVERT: E 113 MET cc_start: 0.7623 (tpt) cc_final: 0.7325 (tpp) REVERT: E 127 THR cc_start: 0.8227 (m) cc_final: 0.7945 (p) REVERT: E 158 ILE cc_start: 0.8699 (mt) cc_final: 0.8275 (tp) REVERT: E 168 LYS cc_start: 0.8184 (ttmt) cc_final: 0.7651 (ttmt) REVERT: E 171 LYS cc_start: 0.7808 (tptt) cc_final: 0.7498 (tptt) REVERT: E 178 GLU cc_start: 0.6938 (tm-30) cc_final: 0.6212 (tm-30) REVERT: E 179 SER cc_start: 0.8070 (m) cc_final: 0.7711 (p) REVERT: E 182 LYS cc_start: 0.7546 (mtmt) cc_final: 0.7195 (mtmt) REVERT: E 183 GLU cc_start: 0.7241 (mm-30) cc_final: 0.6369 (mm-30) REVERT: E 201 LYS cc_start: 0.8101 (tptm) cc_final: 0.7883 (tptm) REVERT: E 202 ARG cc_start: 0.7667 (ttt-90) cc_final: 0.7445 (ttt90) REVERT: E 219 GLU cc_start: 0.7352 (pt0) cc_final: 0.7073 (pt0) REVERT: E 230 LYS cc_start: 0.8274 (mttt) cc_final: 0.7635 (mttm) REVERT: E 244 ASP cc_start: 0.7502 (m-30) cc_final: 0.7159 (m-30) REVERT: E 260 MET cc_start: 0.7526 (mmm) cc_final: 0.7267 (mmm) REVERT: E 265 LYS cc_start: 0.7793 (mtmm) cc_final: 0.7459 (mtmm) REVERT: E 281 LYS cc_start: 0.7996 (mttt) cc_final: 0.7534 (ttmm) REVERT: E 284 ASN cc_start: 0.7793 (m-40) cc_final: 0.6704 (t0) REVERT: E 285 LYS cc_start: 0.8019 (ttmm) cc_final: 0.7696 (ttmm) REVERT: E 288 ASP cc_start: 0.7628 (m-30) cc_final: 0.7334 (m-30) REVERT: E 331 SER cc_start: 0.8604 (t) cc_final: 0.8150 (p) REVERT: E 337 VAL cc_start: 0.8353 (t) cc_final: 0.8054 (m) REVERT: E 371 MET cc_start: 0.8264 (mtt) cc_final: 0.8016 (mtp) REVERT: E 388 GLU cc_start: 0.7538 (tp30) cc_final: 0.6704 (tp30) REVERT: E 392 ASN cc_start: 0.8284 (m-40) cc_final: 0.7920 (m110) REVERT: E 435 GLU cc_start: 0.7706 (mt-10) cc_final: 0.7250 (mt-10) REVERT: E 439 ASP cc_start: 0.7969 (p0) cc_final: 0.7564 (p0) REVERT: E 441 LYS cc_start: 0.8245 (mttt) cc_final: 0.7842 (mttt) REVERT: F 38 GLU cc_start: 0.7751 (mm-30) cc_final: 0.7521 (mm-30) REVERT: F 139 GLU cc_start: 0.6980 (tt0) cc_final: 0.6678 (tt0) REVERT: F 146 GLN cc_start: 0.8037 (tt0) cc_final: 0.7109 (tp-100) REVERT: F 147 ILE cc_start: 0.8160 (mt) cc_final: 0.7933 (mm) REVERT: F 160 LYS cc_start: 0.7745 (ttpt) cc_final: 0.7299 (ttpt) REVERT: F 163 LEU cc_start: 0.8171 (mt) cc_final: 0.7779 (mt) REVERT: F 167 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7354 (mp0) REVERT: F 191 ASP cc_start: 0.7635 (m-30) cc_final: 0.7296 (m-30) REVERT: F 192 VAL cc_start: 0.8201 (t) cc_final: 0.7777 (m) REVERT: F 233 GLN cc_start: 0.8608 (tt0) cc_final: 0.8390 (tt0) REVERT: F 248 ASP cc_start: 0.7406 (m-30) cc_final: 0.7033 (m-30) REVERT: F 264 ASP cc_start: 0.7558 (t0) cc_final: 0.7238 (t0) REVERT: F 282 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7296 (mt-10) REVERT: F 292 ILE cc_start: 0.8609 (OUTLIER) cc_final: 0.8321 (mt) REVERT: F 368 LYS cc_start: 0.8420 (ttmt) cc_final: 0.8073 (ttmm) REVERT: F 404 GLN cc_start: 0.8138 (mt0) cc_final: 0.7832 (mt0) REVERT: F 419 THR cc_start: 0.8346 (p) cc_final: 0.7840 (t) REVERT: F 420 GLU cc_start: 0.7599 (tt0) cc_final: 0.7172 (tt0) REVERT: F 422 GLN cc_start: 0.7308 (mm-40) cc_final: 0.6995 (mm110) REVERT: F 427 LYS cc_start: 0.7904 (mmtt) cc_final: 0.7564 (mmtt) REVERT: G 13 GLN cc_start: 0.6948 (tm-30) cc_final: 0.6657 (tm-30) REVERT: G 22 LYS cc_start: 0.8418 (mmtm) cc_final: 0.8058 (mmtt) REVERT: G 37 SER cc_start: 0.8754 (m) cc_final: 0.7948 (t) REVERT: G 60 LYS cc_start: 0.8427 (ptmt) cc_final: 0.8081 (ptmt) REVERT: G 61 MET cc_start: 0.8212 (mmm) cc_final: 0.7917 (mmm) REVERT: G 87 LEU cc_start: 0.8619 (mt) cc_final: 0.8343 (mm) REVERT: G 96 MET cc_start: 0.7266 (ttt) cc_final: 0.7011 (ttp) REVERT: G 102 TYR cc_start: 0.7724 (m-80) cc_final: 0.7349 (m-80) REVERT: G 113 MET cc_start: 0.7723 (tpp) cc_final: 0.7434 (tpp) REVERT: G 114 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7030 (mt-10) REVERT: G 126 GLU cc_start: 0.7361 (mt-10) cc_final: 0.6786 (mt-10) REVERT: G 129 GLU cc_start: 0.7333 (tt0) cc_final: 0.6975 (tt0) REVERT: G 137 GLU cc_start: 0.7809 (tt0) cc_final: 0.6804 (pp20) REVERT: G 142 GLU cc_start: 0.7151 (mt-10) cc_final: 0.6208 (mt-10) REVERT: G 152 LYS cc_start: 0.7641 (mttm) cc_final: 0.6513 (mtmt) REVERT: G 155 SER cc_start: 0.7855 (p) cc_final: 0.7536 (t) REVERT: G 161 LEU cc_start: 0.8041 (mt) cc_final: 0.7668 (mp) REVERT: G 162 LYS cc_start: 0.8112 (ttmt) cc_final: 0.7679 (ttpp) REVERT: G 165 LYS cc_start: 0.8039 (pttp) cc_final: 0.7570 (pptt) REVERT: G 173 ASP cc_start: 0.8131 (t70) cc_final: 0.7780 (t70) REVERT: G 182 LYS cc_start: 0.8536 (mtpp) cc_final: 0.7982 (mtpp) REVERT: G 183 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7558 (mm-30) REVERT: G 201 LYS cc_start: 0.7820 (mmtm) cc_final: 0.7407 (mmtm) REVERT: G 207 ASP cc_start: 0.7743 (p0) cc_final: 0.7277 (p0) REVERT: G 209 TYR cc_start: 0.7943 (m-80) cc_final: 0.7515 (m-80) REVERT: G 211 THR cc_start: 0.8287 (t) cc_final: 0.7931 (p) REVERT: G 221 VAL cc_start: 0.8186 (m) cc_final: 0.7499 (p) REVERT: G 225 LYS cc_start: 0.8255 (mmpt) cc_final: 0.7991 (mmpt) REVERT: G 227 ASP cc_start: 0.7529 (t0) cc_final: 0.7167 (t0) REVERT: G 229 HIS cc_start: 0.7860 (t70) cc_final: 0.7376 (t70) REVERT: G 230 LYS cc_start: 0.7717 (mmmt) cc_final: 0.7329 (mttm) REVERT: G 242 ASP cc_start: 0.7147 (m-30) cc_final: 0.6587 (m-30) REVERT: G 247 ASN cc_start: 0.8421 (m-40) cc_final: 0.8097 (m110) REVERT: G 259 MET cc_start: 0.7727 (mmt) cc_final: 0.7505 (mmt) REVERT: G 265 LYS cc_start: 0.8461 (ttpt) cc_final: 0.8133 (ttpt) REVERT: G 281 LYS cc_start: 0.8327 (mtpp) cc_final: 0.7878 (ttmm) REVERT: G 286 TYR cc_start: 0.8655 (m-10) cc_final: 0.8244 (m-80) REVERT: G 288 ASP cc_start: 0.7289 (m-30) cc_final: 0.6985 (m-30) REVERT: G 302 ASP cc_start: 0.7787 (t0) cc_final: 0.7406 (m-30) REVERT: G 346 SER cc_start: 0.8130 (m) cc_final: 0.7473 (p) REVERT: G 356 ASP cc_start: 0.7581 (t0) cc_final: 0.7005 (t0) REVERT: G 370 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7608 (mt-10) REVERT: G 392 ASN cc_start: 0.8471 (m-40) cc_final: 0.7937 (m-40) REVERT: G 418 LYS cc_start: 0.8554 (ttpt) cc_final: 0.8308 (mtpt) REVERT: G 420 ASN cc_start: 0.7825 (t0) cc_final: 0.7497 (t0) REVERT: G 426 GLU cc_start: 0.7403 (mm-30) cc_final: 0.7152 (mm-30) REVERT: G 431 GLU cc_start: 0.7732 (mt-10) cc_final: 0.7278 (mt-10) REVERT: G 432 GLU cc_start: 0.7385 (tt0) cc_final: 0.6998 (tt0) REVERT: G 435 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7525 (mt-10) REVERT: G 436 LEU cc_start: 0.8224 (mt) cc_final: 0.7977 (mt) REVERT: G 441 LYS cc_start: 0.8352 (mttt) cc_final: 0.7916 (mtpp) REVERT: G 446 ILE cc_start: 0.8270 (mt) cc_final: 0.7969 (mm) REVERT: G 455 MET cc_start: 0.3831 (mmm) cc_final: 0.3594 (mmm) REVERT: H 22 ILE cc_start: 0.8305 (mt) cc_final: 0.8034 (mm) REVERT: H 38 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7655 (mm-30) REVERT: H 67 LYS cc_start: 0.8395 (mttt) cc_final: 0.7916 (mttt) REVERT: H 92 GLN cc_start: 0.8381 (mm-40) cc_final: 0.8004 (mm-40) REVERT: H 125 ARG cc_start: 0.7519 (mtm-85) cc_final: 0.7193 (mmm-85) REVERT: H 133 GLU cc_start: 0.7214 (tt0) cc_final: 0.6924 (tt0) REVERT: H 142 VAL cc_start: 0.8621 (t) cc_final: 0.8172 (m) REVERT: H 146 GLN cc_start: 0.7379 (pt0) cc_final: 0.6184 (pt0) REVERT: H 160 LYS cc_start: 0.8168 (mttt) cc_final: 0.7198 (mttt) REVERT: H 167 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7632 (mt-10) REVERT: H 168 MET cc_start: 0.7296 (ttm) cc_final: 0.6937 (ttm) REVERT: H 169 GLU cc_start: 0.7434 (tt0) cc_final: 0.6946 (tt0) REVERT: H 178 MET cc_start: 0.8185 (tpp) cc_final: 0.7431 (tpp) REVERT: H 182 LEU cc_start: 0.8852 (mt) cc_final: 0.8288 (mt) REVERT: H 186 LYS cc_start: 0.8492 (ttpt) cc_final: 0.8077 (mtpt) REVERT: H 202 ILE cc_start: 0.7976 (mt) cc_final: 0.7496 (pt) REVERT: H 204 LYS cc_start: 0.8289 (mtpt) cc_final: 0.8032 (mtpt) REVERT: H 221 GLN cc_start: 0.7528 (mt0) cc_final: 0.7324 (mt0) REVERT: H 232 LEU cc_start: 0.8084 (OUTLIER) cc_final: 0.7743 (tp) REVERT: H 238 VAL cc_start: 0.8298 (t) cc_final: 0.8050 (p) REVERT: H 255 GLN cc_start: 0.7931 (mm110) cc_final: 0.7591 (mm110) REVERT: H 267 GLU cc_start: 0.6761 (mt-10) cc_final: 0.6560 (mt-10) REVERT: H 279 LYS cc_start: 0.8372 (tppt) cc_final: 0.7786 (mmmm) REVERT: H 288 LYS cc_start: 0.8294 (mtmt) cc_final: 0.7819 (mtpp) REVERT: H 317 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7460 (mt-10) REVERT: H 332 ILE cc_start: 0.8620 (mt) cc_final: 0.8330 (tt) REVERT: H 348 ILE cc_start: 0.8223 (tp) cc_final: 0.7503 (mp) REVERT: H 349 ASP cc_start: 0.7325 (p0) cc_final: 0.7012 (p0) REVERT: H 352 ASP cc_start: 0.7619 (m-30) cc_final: 0.7148 (m-30) REVERT: H 358 SER cc_start: 0.8786 (m) cc_final: 0.8358 (p) REVERT: H 365 LYS cc_start: 0.8270 (mtpt) cc_final: 0.7894 (mtpt) REVERT: H 366 ASP cc_start: 0.7425 (m-30) cc_final: 0.7010 (m-30) REVERT: H 368 LYS cc_start: 0.8695 (ttmt) cc_final: 0.8385 (tttt) REVERT: H 369 GLN cc_start: 0.7940 (OUTLIER) cc_final: 0.7297 (mp10) REVERT: H 381 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7553 (mp0) REVERT: H 396 GLU cc_start: 0.7282 (mt-10) cc_final: 0.7053 (mp0) REVERT: H 404 GLN cc_start: 0.8158 (mt0) cc_final: 0.7913 (mt0) REVERT: H 415 LYS cc_start: 0.8846 (tptt) cc_final: 0.8524 (tppp) REVERT: H 417 LYS cc_start: 0.8607 (mtmt) cc_final: 0.8269 (mtmt) REVERT: H 444 LYS cc_start: 0.8402 (mttp) cc_final: 0.8074 (mttp) REVERT: H 447 GLN cc_start: 0.7022 (tt0) cc_final: 0.6728 (tm-30) REVERT: I 19 SER cc_start: 0.8711 (m) cc_final: 0.8025 (p) REVERT: I 34 GLN cc_start: 0.7926 (tm-30) cc_final: 0.7353 (tm-30) REVERT: I 42 GLN cc_start: 0.8257 (mm110) cc_final: 0.8018 (mm-40) REVERT: I 43 GLU cc_start: 0.7748 (mp0) cc_final: 0.6835 (mp0) REVERT: I 44 ASN cc_start: 0.7969 (t0) cc_final: 0.7611 (t0) REVERT: I 47 GLU cc_start: 0.7427 (mt-10) cc_final: 0.7034 (mt-10) REVERT: I 87 LEU cc_start: 0.8356 (mt) cc_final: 0.8076 (mm) REVERT: I 90 LYS cc_start: 0.8057 (pttt) cc_final: 0.7763 (pttt) REVERT: I 110 GLU cc_start: 0.8020 (tp30) cc_final: 0.7406 (tp30) REVERT: I 114 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7197 (mt-10) REVERT: I 124 ILE cc_start: 0.8700 (mt) cc_final: 0.8346 (tp) REVERT: I 132 GLU cc_start: 0.7230 (tt0) cc_final: 0.6956 (tt0) REVERT: I 137 GLU cc_start: 0.7364 (tt0) cc_final: 0.6997 (tt0) REVERT: I 138 LEU cc_start: 0.8418 (tp) cc_final: 0.8140 (tt) REVERT: I 142 GLU cc_start: 0.6675 (tp30) cc_final: 0.6253 (tp30) REVERT: I 179 SER cc_start: 0.8333 (m) cc_final: 0.7895 (t) REVERT: I 184 ARG cc_start: 0.7359 (mtt180) cc_final: 0.7031 (mtt180) REVERT: I 201 LYS cc_start: 0.8167 (ttmt) cc_final: 0.7450 (ttmt) REVERT: I 216 GLU cc_start: 0.7343 (tt0) cc_final: 0.6881 (tt0) REVERT: I 219 GLU cc_start: 0.7502 (tp30) cc_final: 0.7001 (tp30) REVERT: I 221 VAL cc_start: 0.8449 (OUTLIER) cc_final: 0.8029 (m) REVERT: I 230 LYS cc_start: 0.8146 (mttp) cc_final: 0.7644 (mttp) REVERT: I 256 ILE cc_start: 0.8495 (tp) cc_final: 0.8270 (tp) REVERT: I 260 MET cc_start: 0.7405 (mtp) cc_final: 0.7103 (mtp) REVERT: I 268 LYS cc_start: 0.8292 (mtmt) cc_final: 0.7766 (mtmm) REVERT: I 274 LYS cc_start: 0.8380 (tptt) cc_final: 0.7963 (tptt) REVERT: I 321 SER cc_start: 0.8141 (t) cc_final: 0.7831 (p) REVERT: I 353 ASP cc_start: 0.7277 (m-30) cc_final: 0.6929 (m-30) REVERT: I 362 ARG cc_start: 0.8209 (ttp80) cc_final: 0.7955 (ttp80) REVERT: I 404 ARG cc_start: 0.7858 (ttm110) cc_final: 0.7452 (ttm110) REVERT: I 415 LEU cc_start: 0.8030 (mt) cc_final: 0.7714 (mm) REVERT: I 419 ILE cc_start: 0.8755 (mt) cc_final: 0.8528 (mm) REVERT: I 427 LYS cc_start: 0.8547 (tttt) cc_final: 0.8057 (tttt) REVERT: I 432 GLU cc_start: 0.7446 (tt0) cc_final: 0.7228 (tt0) REVERT: I 435 GLU cc_start: 0.7616 (mm-30) cc_final: 0.7378 (mm-30) REVERT: I 441 LYS cc_start: 0.8158 (mttm) cc_final: 0.7723 (mttm) REVERT: J 18 ARG cc_start: 0.7657 (mtp85) cc_final: 0.7095 (mtm110) REVERT: J 22 ILE cc_start: 0.8324 (mt) cc_final: 0.7497 (mm) REVERT: J 38 GLU cc_start: 0.7883 (mm-30) cc_final: 0.7432 (mm-30) REVERT: J 62 MET cc_start: 0.7651 (ttt) cc_final: 0.7410 (ttp) REVERT: J 83 LYS cc_start: 0.8325 (mtmm) cc_final: 0.8028 (mtmm) REVERT: J 98 THR cc_start: 0.8136 (m) cc_final: 0.7904 (t) REVERT: J 115 LYS cc_start: 0.7960 (mtmt) cc_final: 0.7668 (mtmm) REVERT: J 117 GLU cc_start: 0.7509 (tp30) cc_final: 0.7160 (mm-30) REVERT: J 129 VAL cc_start: 0.8619 (t) cc_final: 0.8177 (m) REVERT: J 133 GLU cc_start: 0.7331 (pt0) cc_final: 0.7060 (pt0) REVERT: J 139 GLU cc_start: 0.6624 (tt0) cc_final: 0.6178 (tt0) REVERT: J 146 GLN cc_start: 0.6549 (mp10) cc_final: 0.6082 (mp10) REVERT: J 160 LYS cc_start: 0.7587 (mmtm) cc_final: 0.6761 (mmtm) REVERT: J 171 ILE cc_start: 0.8331 (tt) cc_final: 0.7935 (tp) REVERT: J 194 THR cc_start: 0.7833 (t) cc_final: 0.7459 (p) REVERT: J 205 LEU cc_start: 0.8535 (mt) cc_final: 0.8187 (mt) REVERT: J 225 VAL cc_start: 0.8184 (t) cc_final: 0.7937 (m) REVERT: J 234 LYS cc_start: 0.8191 (mtpt) cc_final: 0.7709 (mtpp) REVERT: J 269 LYS cc_start: 0.8226 (mmtp) cc_final: 0.7633 (mmtp) REVERT: J 270 SER cc_start: 0.8177 (p) cc_final: 0.7881 (t) REVERT: J 274 GLU cc_start: 0.7252 (mm-30) cc_final: 0.6832 (mm-30) REVERT: J 299 ASP cc_start: 0.7379 (t0) cc_final: 0.6579 (t0) REVERT: J 300 GLU cc_start: 0.7335 (mp0) cc_final: 0.6523 (mp0) REVERT: J 314 ARG cc_start: 0.7074 (mmt180) cc_final: 0.6620 (mmt180) REVERT: J 326 MET cc_start: 0.8349 (mtm) cc_final: 0.7911 (mtm) REVERT: J 352 ASP cc_start: 0.7707 (m-30) cc_final: 0.7197 (t0) REVERT: J 353 ARG cc_start: 0.7707 (mtt-85) cc_final: 0.7363 (mtt180) REVERT: J 358 SER cc_start: 0.8896 (m) cc_final: 0.8457 (p) REVERT: J 362 TYR cc_start: 0.8273 (m-80) cc_final: 0.7677 (m-80) REVERT: J 365 LYS cc_start: 0.7463 (ttpp) cc_final: 0.7107 (ttpp) REVERT: J 366 ASP cc_start: 0.7616 (m-30) cc_final: 0.7051 (m-30) REVERT: J 376 GLU cc_start: 0.7520 (tt0) cc_final: 0.7232 (tt0) REVERT: J 389 VAL cc_start: 0.8373 (t) cc_final: 0.8074 (p) REVERT: J 395 LEU cc_start: 0.8834 (mt) cc_final: 0.8546 (mp) REVERT: J 414 ARG cc_start: 0.7629 (mtp-110) cc_final: 0.7222 (mtp-110) REVERT: J 415 LYS cc_start: 0.8667 (tptt) cc_final: 0.8418 (mmmt) REVERT: J 417 LYS cc_start: 0.8335 (mmtm) cc_final: 0.8044 (mmtm) REVERT: J 447 GLN cc_start: 0.7231 (pt0) cc_final: 0.6966 (pt0) REVERT: Q 23 LEU cc_start: 0.7653 (mt) cc_final: 0.7346 (mt) REVERT: Q 29 ARG cc_start: 0.7934 (ttm170) cc_final: 0.7734 (ttm170) REVERT: Q 33 LEU cc_start: 0.8748 (mt) cc_final: 0.8477 (mt) REVERT: Q 42 ARG cc_start: 0.7561 (mtp-110) cc_final: 0.6775 (mtp-110) REVERT: Q 50 TYR cc_start: 0.8135 (t80) cc_final: 0.7843 (t80) REVERT: Q 51 LEU cc_start: 0.8617 (tp) cc_final: 0.8026 (tp) REVERT: Q 55 LEU cc_start: 0.8634 (mt) cc_final: 0.8367 (mt) REVERT: Q 79 ILE cc_start: 0.7965 (pt) cc_final: 0.7013 (pt) REVERT: Q 81 ARG cc_start: 0.7922 (tpt170) cc_final: 0.7137 (tpt170) REVERT: Q 82 HIS cc_start: 0.8083 (m170) cc_final: 0.7761 (m90) REVERT: Q 93 LEU cc_start: 0.8463 (mt) cc_final: 0.8193 (mt) REVERT: Q 94 ASN cc_start: 0.8118 (t0) cc_final: 0.7808 (t0) REVERT: Q 96 LEU cc_start: 0.8773 (tp) cc_final: 0.8487 (tp) REVERT: Q 97 LEU cc_start: 0.8711 (mt) cc_final: 0.8429 (mt) REVERT: Q 101 THR cc_start: 0.8903 (m) cc_final: 0.8518 (t) REVERT: R 42 TYR cc_start: 0.7664 (t80) cc_final: 0.7298 (t80) REVERT: R 62 MET cc_start: 0.8041 (mmm) cc_final: 0.7810 (mmm) REVERT: R 65 PHE cc_start: 0.8428 (t80) cc_final: 0.8101 (t80) REVERT: R 85 LYS cc_start: 0.8859 (mttp) cc_final: 0.8551 (mttp) REVERT: R 108 LYS cc_start: 0.8247 (ptpt) cc_final: 0.7908 (ptpt) REVERT: R 109 HIS cc_start: 0.7889 (m-70) cc_final: 0.7571 (m-70) REVERT: R 113 GLU cc_start: 0.8241 (mm-30) cc_final: 0.7981 (mm-30) REVERT: S 29 ARG cc_start: 0.8311 (ttp-170) cc_final: 0.8007 (ttt180) REVERT: S 34 LEU cc_start: 0.8852 (mt) cc_final: 0.8493 (mt) REVERT: S 50 TYR cc_start: 0.7871 (t80) cc_final: 0.6899 (t80) REVERT: S 54 VAL cc_start: 0.9074 (t) cc_final: 0.8820 (p) REVERT: S 56 GLU cc_start: 0.8545 (tt0) cc_final: 0.8222 (tt0) REVERT: S 81 ARG cc_start: 0.8397 (tpt170) cc_final: 0.7421 (tpt170) REVERT: S 83 LEU cc_start: 0.8874 (mt) cc_final: 0.8519 (tt) REVERT: S 85 LEU cc_start: 0.8600 (mt) cc_final: 0.8190 (mt) REVERT: S 89 ASN cc_start: 0.8449 (m-40) cc_final: 0.8198 (m-40) REVERT: S 93 LEU cc_start: 0.8298 (OUTLIER) cc_final: 0.8020 (mp) REVERT: S 95 LYS cc_start: 0.8806 (ttmt) cc_final: 0.8430 (ttmt) REVERT: T 43 LYS cc_start: 0.8924 (mttt) cc_final: 0.8619 (mttt) REVERT: T 62 MET cc_start: 0.8339 (mmm) cc_final: 0.8011 (mmm) REVERT: T 63 ASN cc_start: 0.8561 (t0) cc_final: 0.8319 (t0) REVERT: T 64 SER cc_start: 0.8984 (t) cc_final: 0.8567 (p) REVERT: T 65 PHE cc_start: 0.8627 (t80) cc_final: 0.8404 (t80) REVERT: T 66 VAL cc_start: 0.8901 (t) cc_final: 0.8575 (p) REVERT: T 69 VAL cc_start: 0.8949 (t) cc_final: 0.8726 (p) REVERT: T 79 ARG cc_start: 0.7763 (mtm110) cc_final: 0.7384 (mtm110) REVERT: T 86 ARG cc_start: 0.7182 (mmt90) cc_final: 0.6664 (mmt90) REVERT: T 95 GLN cc_start: 0.8775 (tt0) cc_final: 0.7988 (tt0) REVERT: T 96 THR cc_start: 0.8963 (m) cc_final: 0.8728 (p) REVERT: T 108 LYS cc_start: 0.8506 (mtmm) cc_final: 0.8149 (mtmm) REVERT: T 120 LYS cc_start: 0.8868 (tttp) cc_final: 0.8520 (mtpp) REVERT: U 90 MET cc_start: 0.7875 (mmm) cc_final: 0.7132 (mmm) REVERT: U 92 LEU cc_start: 0.8670 (mt) cc_final: 0.8440 (mt) REVERT: U 106 ASP cc_start: 0.8349 (m-30) cc_final: 0.7802 (m-30) REVERT: U 120 MET cc_start: 0.7034 (mtp) cc_final: 0.6821 (mtp) REVERT: U 126 LEU cc_start: 0.8570 (tp) cc_final: 0.8259 (tp) REVERT: U 129 ARG cc_start: 0.7995 (tpt90) cc_final: 0.7325 (tpt90) REVERT: V 59 LYS cc_start: 0.8897 (tttm) cc_final: 0.8566 (tttm) REVERT: V 64 ASN cc_start: 0.8605 (m-40) cc_final: 0.8351 (m-40) REVERT: V 66 ILE cc_start: 0.8723 (OUTLIER) cc_final: 0.8491 (mp) REVERT: V 84 MET cc_start: 0.7896 (mmm) cc_final: 0.7421 (tpp) REVERT: V 90 LEU cc_start: 0.8396 (mt) cc_final: 0.8182 (mm) REVERT: W 42 ARG cc_start: 0.8001 (mtm110) cc_final: 0.7257 (mtm110) REVERT: W 52 ARG cc_start: 0.8153 (mtm-85) cc_final: 0.7421 (mtm-85) REVERT: W 53 ARG cc_start: 0.8276 (ttp-110) cc_final: 0.7934 (ttp-170) REVERT: W 55 GLN cc_start: 0.8080 (mt0) cc_final: 0.7848 (mt0) REVERT: W 63 ARG cc_start: 0.7370 (mmm-85) cc_final: 0.6580 (mmm-85) REVERT: W 68 GLN cc_start: 0.8501 (tt0) cc_final: 0.8209 (tt0) REVERT: W 72 ARG cc_start: 0.8223 (mtm180) cc_final: 0.7710 (mtm180) REVERT: W 83 ARG cc_start: 0.6874 (mtp85) cc_final: 0.6419 (mtp180) REVERT: W 90 MET cc_start: 0.7327 (mmm) cc_final: 0.6811 (mmm) REVERT: W 108 ASN cc_start: 0.8507 (t0) cc_final: 0.8273 (t0) REVERT: W 123 ASP cc_start: 0.8416 (m-30) cc_final: 0.8202 (m-30) REVERT: X 26 ILE cc_start: 0.8711 (tp) cc_final: 0.8510 (tp) REVERT: X 55 ARG cc_start: 0.8276 (mtt90) cc_final: 0.7964 (mtt90) REVERT: X 58 LEU cc_start: 0.8568 (tp) cc_final: 0.7998 (tp) REVERT: X 61 PHE cc_start: 0.8642 (t80) cc_final: 0.8294 (t80) REVERT: X 62 LEU cc_start: 0.8634 (mt) cc_final: 0.8048 (mt) REVERT: X 67 ARG cc_start: 0.8442 (ttm110) cc_final: 0.7911 (ttm110) REVERT: X 72 TYR cc_start: 0.8554 (m-80) cc_final: 0.8246 (m-80) REVERT: X 84 MET cc_start: 0.7958 (tpt) cc_final: 0.7450 (tpt) REVERT: X 88 TYR cc_start: 0.8323 (m-10) cc_final: 0.7807 (m-10) outliers start: 130 outliers final: 99 residues processed: 1663 average time/residue: 0.2982 time to fit residues: 782.7460 Evaluate side-chains 1705 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1598 time to evaluate : 1.322 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 849 MET Chi-restraints excluded: chain A residue 860 ARG Chi-restraints excluded: chain A residue 990 VAL Chi-restraints excluded: chain A residue 1885 TYR Chi-restraints excluded: chain A residue 1894 LYS Chi-restraints excluded: chain A residue 1907 LEU Chi-restraints excluded: chain A residue 1908 SER Chi-restraints excluded: chain A residue 2056 LYS Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2128 THR Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain B residue 180 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 199 THR Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 335 SER Chi-restraints excluded: chain C residue 371 ASP Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 111 ARG Chi-restraints excluded: chain D residue 144 HIS Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 251 GLN Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 258 SER Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 309 ILE Chi-restraints excluded: chain E residue 313 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain F residue 46 MET Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 188 GLN Chi-restraints excluded: chain F residue 197 LYS Chi-restraints excluded: chain F residue 292 ILE Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 180 LEU Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 389 GLU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 424 SER Chi-restraints excluded: chain H residue 88 MET Chi-restraints excluded: chain H residue 108 ILE Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 199 THR Chi-restraints excluded: chain H residue 205 LEU Chi-restraints excluded: chain H residue 218 MET Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 328 THR 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 413 CYS Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 434 LEU Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 231 LYS Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 235 ILE Chi-restraints excluded: chain I residue 289 GLN Chi-restraints excluded: chain I residue 345 THR Chi-restraints excluded: chain I residue 416 LEU Chi-restraints excluded: chain I residue 422 LYS Chi-restraints excluded: chain I residue 433 ILE Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 419 THR Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain P residue 292 LEU Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain S residue 64 GLU Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain T residue 61 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 103 LEU Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain W residue 122 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 44 optimal weight: 2.9990 chunk 256 optimal weight: 1.9990 chunk 219 optimal weight: 0.6980 chunk 449 optimal weight: 0.9980 chunk 398 optimal weight: 7.9990 chunk 391 optimal weight: 2.9990 chunk 249 optimal weight: 0.9980 chunk 296 optimal weight: 2.9990 chunk 456 optimal weight: 9.9990 chunk 261 optimal weight: 2.9990 chunk 288 optimal weight: 0.0870 overall best weight: 0.9560 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 780 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 29 GLN C 61 GLN ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 156 HIS D 39 ASN E 335 ASN E 348 HIS ** F 302 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 115 ASN 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 408 GLN I 420 ASN ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 251 ASN J 275 GLN ** V 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 93 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.119686 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3193 r_free = 0.3193 target = 0.097392 restraints weight = 80344.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3244 r_free = 0.3244 target = 0.100570 restraints weight = 35862.990| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3276 r_free = 0.3276 target = 0.102604 restraints weight = 20128.884| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.103956 restraints weight = 13309.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3311 r_free = 0.3311 target = 0.104846 restraints weight = 9969.335| |-----------------------------------------------------------------------------| r_work (final): 0.3294 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7451 moved from start: 0.3305 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 44474 Z= 0.165 Angle : 0.611 12.878 61121 Z= 0.322 Chirality : 0.044 0.285 6953 Planarity : 0.004 0.062 6933 Dihedral : 21.045 178.355 8098 Min Nonbonded Distance : 1.846 Molprobity Statistics. All-atom Clashscore : 9.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 2.96 % Allowed : 18.54 % Favored : 78.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: 1.68 (0.12), residues: 4725 helix: 2.02 (0.11), residues: 2391 sheet: 0.39 (0.20), residues: 691 loop : 0.20 (0.15), residues: 1643 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG A 736 TYR 0.033 0.002 TYR J 446 PHE 0.036 0.001 PHE V 61 TRP 0.110 0.002 TRP A 786 HIS 0.037 0.001 HIS C 387 Details of bonding type rmsd/Z covalent geometry : bond 0.00332 / 0.16 (44466) covalent geometry : angle 0.61035 / 0.32 (61112) hydrogen bonds : bond 0.03949 / 2.69 ( 2167) hydrogen bonds : angle 3.86769 / 2.84 ( 5976) metal coordination : bond 0.01536 / 0.63 ( 8) metal coordination : angle 2.78612 / 1.35 ( 9) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1732 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 122 poor density : 1610 time to evaluate : 1.638 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: A 622 GLN cc_start: 0.8468 (mt0) cc_final: 0.7767 (mm-40) REVERT: A 632 MET cc_start: 0.7902 (mmm) cc_final: 0.7595 (mmm) REVERT: A 633 TYR cc_start: 0.8182 (t80) cc_final: 0.7898 (t80) REVERT: A 663 GLU cc_start: 0.7098 (mp0) cc_final: 0.6893 (mp0) REVERT: A 684 MET cc_start: 0.7017 (tpt) cc_final: 0.6469 (tpt) REVERT: A 698 TYR cc_start: 0.7870 (t80) cc_final: 0.7566 (t80) REVERT: A 733 GLN cc_start: 0.8500 (mm-40) cc_final: 0.8174 (mm-40) REVERT: A 738 LYS cc_start: 0.7659 (tptp) cc_final: 0.7414 (mmtm) REVERT: A 754 PHE cc_start: 0.7342 (p90) cc_final: 0.6560 (p90) REVERT: A 759 TRP cc_start: 0.8578 (t60) cc_final: 0.7815 (t60) REVERT: A 760 GLN cc_start: 0.8064 (mt0) cc_final: 0.7545 (mm-40) REVERT: A 770 ARG cc_start: 0.7738 (mtt180) cc_final: 0.7184 (mtm180) REVERT: A 789 MET cc_start: 0.7413 (mmp) cc_final: 0.6940 (mmt) REVERT: A 791 PHE cc_start: 0.8664 (t80) cc_final: 0.8093 (t80) REVERT: A 806 TRP cc_start: 0.7305 (m-10) cc_final: 0.6919 (m-10) REVERT: A 811 LEU cc_start: 0.8321 (mt) cc_final: 0.7886 (mt) REVERT: A 815 ILE cc_start: 0.7369 (mm) cc_final: 0.7118 (mm) REVERT: A 825 LEU cc_start: 0.9081 (tp) cc_final: 0.8828 (tt) REVERT: A 836 PHE cc_start: 0.7883 (m-80) cc_final: 0.7217 (m-10) REVERT: A 866 ARG cc_start: 0.7747 (mtt180) cc_final: 0.7497 (mtm180) REVERT: A 868 LEU cc_start: 0.8157 (mp) cc_final: 0.7887 (mm) REVERT: A 872 PHE cc_start: 0.8320 (m-10) cc_final: 0.8081 (m-10) REVERT: A 898 ARG cc_start: 0.8297 (mtp180) cc_final: 0.7822 (mtp85) REVERT: A 902 ASN cc_start: 0.7572 (m-40) cc_final: 0.7149 (m110) REVERT: A 924 SER cc_start: 0.7995 (t) cc_final: 0.7791 (p) REVERT: A 931 ARG cc_start: 0.7642 (mtt90) cc_final: 0.7336 (mtt90) REVERT: A 943 MET cc_start: 0.7197 (tpp) cc_final: 0.6896 (mmp) REVERT: A 952 GLU cc_start: 0.7953 (mm-30) cc_final: 0.7568 (mm-30) REVERT: A 966 ARG cc_start: 0.7438 (mtp85) cc_final: 0.7201 (mtp85) REVERT: A 979 THR cc_start: 0.8707 (p) cc_final: 0.8444 (p) REVERT: A 992 MET cc_start: 0.4935 (mmp) cc_final: 0.4035 (mmm) REVERT: A 1884 PHE cc_start: 0.6813 (m-10) cc_final: 0.6523 (m-10) REVERT: A 1890 GLU cc_start: 0.6992 (pp20) cc_final: 0.6764 (pp20) REVERT: A 1893 ARG cc_start: 0.7482 (mtt180) cc_final: 0.7207 (mtt90) REVERT: A 1894 LYS cc_start: 0.7801 (OUTLIER) cc_final: 0.7177 (ptpp) REVERT: A 1902 GLU cc_start: 0.7511 (tp30) cc_final: 0.7085 (tp30) REVERT: A 1911 HIS cc_start: 0.7698 (m170) cc_final: 0.7490 (m90) REVERT: A 1921 GLU cc_start: 0.7626 (mp0) cc_final: 0.7315 (mp0) REVERT: A 1948 PHE cc_start: 0.8797 (t80) cc_final: 0.8493 (t80) REVERT: A 1964 GLN cc_start: 0.8435 (mt0) cc_final: 0.7629 (mt0) REVERT: A 1973 ILE cc_start: 0.8190 (mt) cc_final: 0.7884 (mt) REVERT: A 1974 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7319 (mm-30) REVERT: A 1984 GLU cc_start: 0.7471 (tp30) cc_final: 0.7119 (tp30) REVERT: A 2001 PRO cc_start: 0.8581 (Cg_exo) cc_final: 0.8275 (Cg_endo) REVERT: A 2014 LEU cc_start: 0.8113 (mt) cc_final: 0.7664 (mm) REVERT: A 2017 ARG cc_start: 0.8640 (mtt-85) cc_final: 0.8278 (mtt180) REVERT: A 2022 HIS cc_start: 0.6980 (t70) cc_final: 0.6155 (t70) REVERT: A 2034 ASP cc_start: 0.7151 (t0) cc_final: 0.6906 (t70) REVERT: A 2036 ARG cc_start: 0.8450 (ttp80) cc_final: 0.7952 (ptt90) REVERT: A 2044 LYS cc_start: 0.8351 (mttm) cc_final: 0.8097 (mmtp) REVERT: A 2052 LEU cc_start: 0.8758 (mt) cc_final: 0.8520 (mm) REVERT: A 2078 PHE cc_start: 0.8366 (t80) cc_final: 0.8108 (t80) REVERT: A 2102 MET cc_start: 0.7219 (OUTLIER) cc_final: 0.6958 (mmm) REVERT: A 2131 ASP cc_start: 0.7814 (p0) cc_final: 0.7504 (p0) REVERT: A 2147 GLN cc_start: 0.7684 (tp40) cc_final: 0.7175 (tp-100) REVERT: A 2149 GLN cc_start: 0.8314 (mt0) cc_final: 0.7929 (pt0) REVERT: A 2154 ARG cc_start: 0.7411 (ptp90) cc_final: 0.7183 (ptp-170) REVERT: A 2174 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7285 (mt-10) REVERT: A 2179 LYS cc_start: 0.8426 (tppp) cc_final: 0.8083 (tppp) REVERT: A 2181 ASN cc_start: 0.8241 (m110) cc_final: 0.7909 (p0) REVERT: A 2182 GLN cc_start: 0.8159 (mt0) cc_final: 0.7887 (mt0) REVERT: C 7 ASP cc_start: 0.8059 (m-30) cc_final: 0.7696 (m-30) REVERT: C 12 ASN cc_start: 0.7243 (m-40) cc_final: 0.6929 (m-40) REVERT: C 56 TYR cc_start: 0.7812 (m-80) cc_final: 0.7256 (m-80) REVERT: C 62 LYS cc_start: 0.8559 (ttmt) cc_final: 0.8306 (ttpp) REVERT: C 71 GLN cc_start: 0.7845 (tp40) cc_final: 0.7191 (tp40) REVERT: C 118 GLN cc_start: 0.7965 (mm-40) cc_final: 0.7719 (mp10) REVERT: C 134 ARG cc_start: 0.7671 (tpt-90) cc_final: 0.7187 (tpt-90) REVERT: C 142 GLU cc_start: 0.7115 (mm-30) cc_final: 0.6733 (mm-30) REVERT: C 145 CYS cc_start: 0.7115 (p) cc_final: 0.6587 (p) REVERT: C 149 ASP cc_start: 0.7105 (t0) cc_final: 0.6642 (p0) REVERT: C 156 HIS cc_start: 0.8283 (m90) cc_final: 0.7766 (m-70) REVERT: C 178 LYS cc_start: 0.8335 (ttpp) cc_final: 0.8112 (ttpp) REVERT: C 184 LEU cc_start: 0.8532 (tp) cc_final: 0.8121 (tt) REVERT: C 204 GLN cc_start: 0.8487 (tp40) cc_final: 0.7874 (mm-40) REVERT: C 208 ASP cc_start: 0.7299 (m-30) cc_final: 0.6833 (m-30) REVERT: C 221 ASP cc_start: 0.7890 (m-30) cc_final: 0.7282 (t0) REVERT: C 225 LEU cc_start: 0.8052 (mt) cc_final: 0.7754 (mt) REVERT: C 279 GLU cc_start: 0.7274 (tp30) cc_final: 0.6735 (tp30) REVERT: C 281 LEU cc_start: 0.8856 (mt) cc_final: 0.8581 (mm) REVERT: C 292 MET cc_start: 0.7276 (OUTLIER) cc_final: 0.6827 (ptm) REVERT: C 296 GLU cc_start: 0.7570 (mm-30) cc_final: 0.6788 (tp30) REVERT: C 302 ILE cc_start: 0.8431 (mt) cc_final: 0.8093 (tt) REVERT: C 332 ARG cc_start: 0.8001 (tpt-90) cc_final: 0.7321 (tpp80) REVERT: C 336 GLU cc_start: 0.7868 (mm-30) cc_final: 0.7444 (mm-30) REVERT: C 358 TYR cc_start: 0.7673 (t80) cc_final: 0.7151 (t80) REVERT: C 361 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7435 (mm-30) REVERT: C 368 GLU cc_start: 0.7785 (tp30) cc_final: 0.7458 (tp30) REVERT: D 145 GLN cc_start: 0.8180 (mt0) cc_final: 0.7837 (mt0) REVERT: E 17 SER cc_start: 0.8088 (m) cc_final: 0.7536 (t) REVERT: E 34 GLN cc_start: 0.8149 (tp40) cc_final: 0.7876 (tp40) REVERT: E 44 ASN cc_start: 0.7316 (t0) cc_final: 0.6880 (t0) REVERT: E 54 GLU cc_start: 0.7644 (mt-10) cc_final: 0.7334 (mm-30) REVERT: E 60 LYS cc_start: 0.8116 (mtpp) cc_final: 0.7697 (ttmm) REVERT: E 61 MET cc_start: 0.7404 (mmm) cc_final: 0.7008 (mmm) REVERT: E 113 MET cc_start: 0.7624 (tpt) cc_final: 0.7310 (tpp) REVERT: E 127 THR cc_start: 0.8197 (m) cc_final: 0.7927 (p) REVERT: E 158 ILE cc_start: 0.8663 (mt) cc_final: 0.8208 (tp) REVERT: E 168 LYS cc_start: 0.8166 (ttmt) cc_final: 0.7598 (ttmt) REVERT: E 171 LYS cc_start: 0.7823 (tptt) cc_final: 0.7503 (tptt) REVERT: E 178 GLU cc_start: 0.6970 (tm-30) cc_final: 0.6029 (tm-30) REVERT: E 179 SER cc_start: 0.8061 (m) cc_final: 0.7731 (p) REVERT: E 182 LYS cc_start: 0.7487 (mtmt) cc_final: 0.7018 (mtmt) REVERT: E 183 GLU cc_start: 0.7292 (mm-30) cc_final: 0.6371 (mm-30) REVERT: E 205 ARG cc_start: 0.7360 (mmm160) cc_final: 0.6979 (tpt170) REVERT: E 219 GLU cc_start: 0.7354 (pt0) cc_final: 0.7072 (pt0) REVERT: E 230 LYS cc_start: 0.8272 (mttt) cc_final: 0.7652 (mttm) REVERT: E 244 ASP cc_start: 0.7405 (m-30) cc_final: 0.7053 (m-30) REVERT: E 260 MET cc_start: 0.7540 (mmm) cc_final: 0.7266 (mmm) REVERT: E 265 LYS cc_start: 0.7800 (mtmm) cc_final: 0.7465 (mtmm) REVERT: E 281 LYS cc_start: 0.7956 (mttt) cc_final: 0.7502 (ttmm) REVERT: E 284 ASN cc_start: 0.7753 (m-40) cc_final: 0.6732 (t0) REVERT: E 285 LYS cc_start: 0.8004 (ttmm) cc_final: 0.7695 (ttmm) REVERT: E 288 ASP cc_start: 0.7619 (m-30) cc_final: 0.7333 (m-30) REVERT: E 331 SER cc_start: 0.8603 (t) cc_final: 0.8120 (p) REVERT: E 337 VAL cc_start: 0.8350 (t) cc_final: 0.8061 (m) REVERT: E 362 ARG cc_start: 0.7735 (tmm160) cc_final: 0.7417 (ttp80) REVERT: E 364 MET cc_start: 0.7577 (mtm) cc_final: 0.7023 (mtm) REVERT: E 369 GLN cc_start: 0.8017 (mp10) cc_final: 0.7791 (mp10) REVERT: E 371 MET cc_start: 0.8276 (mtt) cc_final: 0.8008 (mtp) REVERT: E 388 GLU cc_start: 0.7530 (tp30) cc_final: 0.6744 (tp30) REVERT: E 392 ASN cc_start: 0.8256 (m-40) cc_final: 0.7916 (m110) REVERT: E 439 ASP cc_start: 0.7950 (p0) cc_final: 0.7644 (p0) REVERT: E 441 LYS cc_start: 0.8220 (mttt) cc_final: 0.7989 (mttt) REVERT: F 38 GLU cc_start: 0.7784 (mm-30) cc_final: 0.7529 (mm-30) REVERT: F 117 GLU cc_start: 0.7545 (tp30) cc_final: 0.7155 (tp30) REVERT: F 139 GLU cc_start: 0.7021 (tt0) cc_final: 0.6686 (tt0) REVERT: F 146 GLN cc_start: 0.8015 (tt0) cc_final: 0.6998 (tp-100) REVERT: F 147 ILE cc_start: 0.8102 (mt) cc_final: 0.7889 (mm) REVERT: F 160 LYS cc_start: 0.7720 (ttpt) cc_final: 0.7230 (ttpt) REVERT: F 162 THR cc_start: 0.8033 (m) cc_final: 0.7289 (p) REVERT: F 163 LEU cc_start: 0.8106 (mt) cc_final: 0.7715 (mt) REVERT: F 167 GLU cc_start: 0.7745 (mt-10) cc_final: 0.7330 (mp0) REVERT: F 171 ILE cc_start: 0.8150 (mp) cc_final: 0.7787 (pt) REVERT: F 177 LYS cc_start: 0.8589 (mttt) cc_final: 0.8335 (mtpt) REVERT: F 191 ASP cc_start: 0.7650 (m-30) cc_final: 0.7275 (m-30) REVERT: F 192 VAL cc_start: 0.8171 (t) cc_final: 0.7732 (m) REVERT: F 233 GLN cc_start: 0.8621 (tt0) cc_final: 0.8366 (tt0) REVERT: F 248 ASP cc_start: 0.7411 (m-30) cc_final: 0.7067 (m-30) REVERT: F 264 ASP cc_start: 0.7564 (t0) cc_final: 0.7278 (t0) REVERT: F 282 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7317 (mt-10) REVERT: F 292 ILE cc_start: 0.8604 (OUTLIER) cc_final: 0.8315 (mt) REVERT: F 300 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7504 (mt-10) REVERT: F 334 ARG cc_start: 0.7358 (ttm-80) cc_final: 0.7096 (ttm-80) REVERT: F 368 LYS cc_start: 0.8396 (ttmt) cc_final: 0.8042 (ttmm) REVERT: F 378 GLU cc_start: 0.7614 (tp30) cc_final: 0.7264 (tp30) REVERT: F 404 GLN cc_start: 0.8176 (mt0) cc_final: 0.7804 (mt0) REVERT: F 419 THR cc_start: 0.8345 (p) cc_final: 0.7843 (t) REVERT: F 420 GLU cc_start: 0.7604 (tt0) cc_final: 0.7208 (tt0) REVERT: F 422 GLN cc_start: 0.7257 (mm-40) cc_final: 0.6957 (mm110) REVERT: F 427 LYS cc_start: 0.7916 (mmtt) cc_final: 0.7579 (mmtt) REVERT: G 13 GLN cc_start: 0.6957 (tm-30) cc_final: 0.6672 (tm-30) REVERT: G 22 LYS cc_start: 0.8436 (mmtm) cc_final: 0.8098 (mmtt) REVERT: G 37 SER cc_start: 0.8744 (m) cc_final: 0.7924 (t) REVERT: G 60 LYS cc_start: 0.8426 (ptmt) cc_final: 0.8104 (ptmt) REVERT: G 61 MET cc_start: 0.8156 (mmm) cc_final: 0.7703 (mmm) REVERT: G 87 LEU cc_start: 0.8556 (mt) cc_final: 0.8290 (mm) REVERT: G 102 TYR cc_start: 0.7723 (m-80) cc_final: 0.7404 (m-80) REVERT: G 113 MET cc_start: 0.7750 (tpp) cc_final: 0.7525 (tpp) REVERT: G 114 GLU cc_start: 0.7288 (mt-10) cc_final: 0.6962 (mt-10) REVERT: G 126 GLU cc_start: 0.7360 (mt-10) cc_final: 0.6776 (mt-10) REVERT: G 129 GLU cc_start: 0.7334 (tt0) cc_final: 0.6968 (tt0) REVERT: G 132 GLU cc_start: 0.7109 (mt-10) cc_final: 0.6710 (mt-10) REVERT: G 137 GLU cc_start: 0.7844 (tt0) cc_final: 0.6696 (pp20) REVERT: G 142 GLU cc_start: 0.7198 (mt-10) cc_final: 0.6249 (mt-10) REVERT: G 152 LYS cc_start: 0.7631 (mttm) cc_final: 0.6469 (mtmt) REVERT: G 155 SER cc_start: 0.7808 (p) cc_final: 0.7514 (t) REVERT: G 161 LEU cc_start: 0.7984 (mt) cc_final: 0.7624 (mp) REVERT: G 162 LYS cc_start: 0.8091 (ttmt) cc_final: 0.7656 (ttpp) REVERT: G 165 LYS cc_start: 0.8045 (pttp) cc_final: 0.7554 (pptt) REVERT: G 168 LYS cc_start: 0.7492 (tttt) cc_final: 0.7261 (tttt) REVERT: G 173 ASP cc_start: 0.8122 (t70) cc_final: 0.7745 (t70) REVERT: G 182 LYS cc_start: 0.8574 (mtpp) cc_final: 0.7991 (mtpp) REVERT: G 183 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7615 (mm-30) REVERT: G 201 LYS cc_start: 0.7774 (mmtm) cc_final: 0.7355 (mmtm) REVERT: G 207 ASP cc_start: 0.7750 (p0) cc_final: 0.7276 (p0) REVERT: G 211 THR cc_start: 0.8283 (t) cc_final: 0.7921 (p) REVERT: G 221 VAL cc_start: 0.8152 (m) cc_final: 0.7431 (p) REVERT: G 225 LYS cc_start: 0.8241 (mmpt) cc_final: 0.7949 (mmpt) REVERT: G 227 ASP cc_start: 0.7529 (t0) cc_final: 0.7193 (t0) REVERT: G 229 HIS cc_start: 0.7876 (t70) cc_final: 0.7385 (t70) REVERT: G 230 LYS cc_start: 0.7726 (mmmt) cc_final: 0.7348 (mttm) REVERT: G 242 ASP cc_start: 0.7049 (m-30) cc_final: 0.6477 (m-30) REVERT: G 247 ASN cc_start: 0.8418 (m-40) cc_final: 0.8097 (m110) REVERT: G 259 MET cc_start: 0.7744 (mmt) cc_final: 0.7420 (mmt) REVERT: G 265 LYS cc_start: 0.8458 (ttpt) cc_final: 0.8111 (ttpp) REVERT: G 281 LYS cc_start: 0.8300 (mtpp) cc_final: 0.7849 (ttmm) REVERT: G 286 TYR cc_start: 0.8644 (m-10) cc_final: 0.8244 (m-80) REVERT: G 302 ASP cc_start: 0.7863 (t0) cc_final: 0.7604 (m-30) REVERT: G 344 ILE cc_start: 0.8467 (mm) cc_final: 0.8253 (mt) REVERT: G 346 SER cc_start: 0.8059 (m) cc_final: 0.7400 (p) REVERT: G 356 ASP cc_start: 0.7609 (t0) cc_final: 0.7011 (t0) REVERT: G 370 GLU cc_start: 0.8074 (mt-10) cc_final: 0.7628 (mt-10) REVERT: G 389 GLU cc_start: 0.7677 (OUTLIER) cc_final: 0.7403 (pt0) REVERT: G 392 ASN cc_start: 0.8499 (m-40) cc_final: 0.7940 (m-40) REVERT: G 418 LYS cc_start: 0.8544 (ttpt) cc_final: 0.8298 (mtpt) REVERT: G 420 ASN cc_start: 0.7842 (t0) cc_final: 0.7483 (t0) REVERT: G 426 GLU cc_start: 0.7500 (mm-30) cc_final: 0.7234 (mm-30) REVERT: G 431 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7198 (mt-10) REVERT: G 432 GLU cc_start: 0.7417 (tt0) cc_final: 0.7038 (tt0) REVERT: G 435 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7521 (mt-10) REVERT: G 436 LEU cc_start: 0.8250 (mt) cc_final: 0.8001 (mt) REVERT: G 441 LYS cc_start: 0.8345 (mttt) cc_final: 0.7943 (mtpp) REVERT: G 445 LYS cc_start: 0.7645 (mttm) cc_final: 0.7296 (tttm) REVERT: G 446 ILE cc_start: 0.8233 (mt) cc_final: 0.7942 (mm) REVERT: G 455 MET cc_start: 0.3845 (mmm) cc_final: 0.3597 (mmm) REVERT: H 22 ILE cc_start: 0.8293 (mt) cc_final: 0.7985 (mm) REVERT: H 38 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7625 (mm-30) REVERT: H 67 LYS cc_start: 0.8389 (mttt) cc_final: 0.7896 (mttt) REVERT: H 92 GLN cc_start: 0.8390 (mm-40) cc_final: 0.8023 (mm-40) REVERT: H 125 ARG cc_start: 0.7521 (mtm-85) cc_final: 0.7187 (mmm-85) REVERT: H 133 GLU cc_start: 0.7237 (tt0) cc_final: 0.6899 (tt0) REVERT: H 136 GLU cc_start: 0.7467 (mm-30) cc_final: 0.6943 (mm-30) REVERT: H 142 VAL cc_start: 0.8605 (t) cc_final: 0.8147 (m) REVERT: H 146 GLN cc_start: 0.7392 (pt0) cc_final: 0.6212 (pt0) REVERT: H 160 LYS cc_start: 0.8155 (mttt) cc_final: 0.7160 (mttt) REVERT: H 167 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7654 (mt-10) REVERT: H 168 MET cc_start: 0.7281 (ttm) cc_final: 0.6911 (ttm) REVERT: H 169 GLU cc_start: 0.7449 (tt0) cc_final: 0.6912 (tt0) REVERT: H 178 MET cc_start: 0.8222 (tpp) cc_final: 0.7427 (tpp) REVERT: H 182 LEU cc_start: 0.8850 (mt) cc_final: 0.8276 (mt) REVERT: H 186 LYS cc_start: 0.8496 (ttpt) cc_final: 0.8080 (mtpt) REVERT: H 202 ILE cc_start: 0.7955 (mt) cc_final: 0.7491 (pt) REVERT: H 204 LYS cc_start: 0.8300 (mtpt) cc_final: 0.8046 (mtpt) REVERT: H 211 ARG cc_start: 0.7631 (ttt180) cc_final: 0.6984 (ttm-80) REVERT: H 221 GLN cc_start: 0.7555 (mt0) cc_final: 0.7209 (mt0) REVERT: H 232 LEU cc_start: 0.8067 (OUTLIER) cc_final: 0.7781 (tp) REVERT: H 238 VAL cc_start: 0.8291 (t) cc_final: 0.8037 (p) REVERT: H 255 GLN cc_start: 0.7928 (mm110) cc_final: 0.7597 (mm110) REVERT: H 271 GLU cc_start: 0.7736 (mp0) cc_final: 0.7340 (mp0) REVERT: H 279 LYS cc_start: 0.8345 (tppt) cc_final: 0.7750 (mmmm) REVERT: H 288 LYS cc_start: 0.8294 (mtmt) cc_final: 0.7784 (mtpp) REVERT: H 317 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7449 (mt-10) REVERT: H 332 ILE cc_start: 0.8677 (mt) cc_final: 0.8315 (tt) REVERT: H 348 ILE cc_start: 0.8222 (tp) cc_final: 0.7490 (mp) REVERT: H 349 ASP cc_start: 0.7328 (p0) cc_final: 0.7012 (p0) REVERT: H 352 ASP cc_start: 0.7571 (m-30) cc_final: 0.7105 (m-30) REVERT: H 358 SER cc_start: 0.8802 (m) cc_final: 0.8346 (p) REVERT: H 365 LYS cc_start: 0.8282 (mtpt) cc_final: 0.7851 (mtpt) REVERT: H 366 ASP cc_start: 0.7445 (m-30) cc_final: 0.7026 (m-30) REVERT: H 368 LYS cc_start: 0.8691 (ttmt) cc_final: 0.8362 (tttt) REVERT: H 369 GLN cc_start: 0.7947 (OUTLIER) cc_final: 0.7308 (mp10) REVERT: H 396 GLU cc_start: 0.7294 (mt-10) cc_final: 0.7042 (mp0) REVERT: H 404 GLN cc_start: 0.8155 (mt0) cc_final: 0.7889 (mt0) REVERT: H 417 LYS cc_start: 0.8598 (mtmt) cc_final: 0.8253 (mtmt) REVERT: H 447 GLN cc_start: 0.7082 (tt0) cc_final: 0.6801 (tm-30) REVERT: I 19 SER cc_start: 0.8699 (m) cc_final: 0.7947 (p) REVERT: I 34 GLN cc_start: 0.7956 (tm-30) cc_final: 0.7424 (tm-30) REVERT: I 42 GLN cc_start: 0.8261 (mm110) cc_final: 0.8009 (mm-40) REVERT: I 43 GLU cc_start: 0.7766 (mp0) cc_final: 0.6882 (mp0) REVERT: I 44 ASN cc_start: 0.7964 (t0) cc_final: 0.7556 (t0) REVERT: I 47 GLU cc_start: 0.7465 (mt-10) cc_final: 0.7034 (mt-10) REVERT: I 87 LEU cc_start: 0.8365 (mt) cc_final: 0.8089 (mm) REVERT: I 90 LYS cc_start: 0.8058 (pttt) cc_final: 0.7731 (pttt) REVERT: I 106 ILE cc_start: 0.8756 (pt) cc_final: 0.8530 (pt) REVERT: I 110 GLU cc_start: 0.7963 (tp30) cc_final: 0.7250 (tp30) REVERT: I 124 ILE cc_start: 0.8684 (mt) cc_final: 0.8324 (tp) REVERT: I 132 GLU cc_start: 0.7247 (tt0) cc_final: 0.6938 (tt0) REVERT: I 137 GLU cc_start: 0.7383 (tt0) cc_final: 0.7023 (tt0) REVERT: I 138 LEU cc_start: 0.8423 (tp) cc_final: 0.8147 (tt) REVERT: I 142 GLU cc_start: 0.6643 (tp30) cc_final: 0.6149 (tp30) REVERT: I 179 SER cc_start: 0.8309 (m) cc_final: 0.7870 (t) REVERT: I 184 ARG cc_start: 0.7392 (mtt180) cc_final: 0.7059 (mtt180) REVERT: I 201 LYS cc_start: 0.8123 (ttmt) cc_final: 0.7404 (ttmt) REVERT: I 216 GLU cc_start: 0.7376 (tt0) cc_final: 0.6916 (tt0) REVERT: I 219 GLU cc_start: 0.7514 (tp30) cc_final: 0.6947 (tp30) REVERT: I 221 VAL cc_start: 0.8422 (OUTLIER) cc_final: 0.8009 (m) REVERT: I 230 LYS cc_start: 0.8146 (mttp) cc_final: 0.7665 (mttp) REVERT: I 256 ILE cc_start: 0.8489 (tp) cc_final: 0.8217 (tp) REVERT: I 260 MET cc_start: 0.7480 (mtp) cc_final: 0.7202 (mtp) REVERT: I 268 LYS cc_start: 0.8299 (mtmt) cc_final: 0.7728 (mtmm) REVERT: I 274 LYS cc_start: 0.8339 (tptt) cc_final: 0.7940 (tptt) REVERT: I 321 SER cc_start: 0.8168 (t) cc_final: 0.7721 (p) REVERT: I 353 ASP cc_start: 0.7358 (m-30) cc_final: 0.6992 (m-30) REVERT: I 362 ARG cc_start: 0.8199 (ttp80) cc_final: 0.7948 (ttp80) REVERT: I 404 ARG cc_start: 0.7820 (ttm110) cc_final: 0.7407 (ttm110) REVERT: I 415 LEU cc_start: 0.8013 (mt) cc_final: 0.7705 (mm) REVERT: I 419 ILE cc_start: 0.8757 (mt) cc_final: 0.8528 (mm) REVERT: I 425 ILE cc_start: 0.8387 (mt) cc_final: 0.8156 (mm) REVERT: I 427 LYS cc_start: 0.8490 (tttt) cc_final: 0.8248 (tttt) REVERT: I 432 GLU cc_start: 0.7494 (tt0) cc_final: 0.7232 (tt0) REVERT: I 434 SER cc_start: 0.8452 (m) cc_final: 0.7992 (p) REVERT: I 435 GLU cc_start: 0.7636 (mm-30) cc_final: 0.7409 (mm-30) REVERT: I 441 LYS cc_start: 0.8157 (mttm) cc_final: 0.7700 (mttm) REVERT: J 18 ARG cc_start: 0.7655 (mtp85) cc_final: 0.7133 (mtm110) REVERT: J 22 ILE cc_start: 0.8334 (mt) cc_final: 0.7542 (mm) REVERT: J 38 GLU cc_start: 0.7883 (mm-30) cc_final: 0.7434 (mm-30) REVERT: J 49 GLN cc_start: 0.7690 (mm-40) cc_final: 0.7307 (mm-40) REVERT: J 83 LYS cc_start: 0.8319 (mtmm) cc_final: 0.8037 (mtmm) REVERT: J 98 THR cc_start: 0.8116 (m) cc_final: 0.7870 (t) REVERT: J 115 LYS cc_start: 0.8040 (mtmt) cc_final: 0.7813 (mtmt) REVERT: J 117 GLU cc_start: 0.7545 (tp30) cc_final: 0.7164 (mm-30) REVERT: J 129 VAL cc_start: 0.8558 (t) cc_final: 0.8132 (m) REVERT: J 132 LYS cc_start: 0.8225 (mttp) cc_final: 0.7906 (mttp) REVERT: J 133 GLU cc_start: 0.7380 (pt0) cc_final: 0.7093 (pt0) REVERT: J 139 GLU cc_start: 0.6688 (tt0) cc_final: 0.6379 (tt0) REVERT: J 146 GLN cc_start: 0.6505 (mp10) cc_final: 0.5900 (mp10) REVERT: J 160 LYS cc_start: 0.7512 (mmtm) cc_final: 0.6711 (mmtm) REVERT: J 171 ILE cc_start: 0.8337 (tt) cc_final: 0.7901 (tp) REVERT: J 194 THR cc_start: 0.7786 (t) cc_final: 0.7447 (p) REVERT: J 205 LEU cc_start: 0.8539 (mt) cc_final: 0.8197 (mt) REVERT: J 225 VAL cc_start: 0.8260 (t) cc_final: 0.7973 (m) REVERT: J 234 LYS cc_start: 0.8246 (mtpt) cc_final: 0.7798 (mtpp) REVERT: J 269 LYS cc_start: 0.8234 (mmtp) cc_final: 0.7583 (mmtp) REVERT: J 270 SER cc_start: 0.8077 (p) cc_final: 0.7823 (t) REVERT: J 274 GLU cc_start: 0.7212 (mm-30) cc_final: 0.6743 (mm-30) REVERT: J 299 ASP cc_start: 0.7330 (t0) cc_final: 0.6537 (t0) REVERT: J 300 GLU cc_start: 0.7292 (mp0) cc_final: 0.6474 (mp0) REVERT: J 314 ARG cc_start: 0.7019 (mmt180) cc_final: 0.6783 (mpt180) REVERT: J 326 MET cc_start: 0.8350 (mtm) cc_final: 0.7933 (mtm) REVERT: J 352 ASP cc_start: 0.7748 (m-30) cc_final: 0.7228 (t0) REVERT: J 353 ARG cc_start: 0.7752 (mtt-85) cc_final: 0.7431 (mtt180) REVERT: J 358 SER cc_start: 0.8897 (m) cc_final: 0.8468 (p) REVERT: J 365 LYS cc_start: 0.7467 (ttpp) cc_final: 0.7117 (ttpp) REVERT: J 366 ASP cc_start: 0.7642 (m-30) cc_final: 0.7126 (m-30) REVERT: J 376 GLU cc_start: 0.7556 (tt0) cc_final: 0.7256 (tt0) REVERT: J 389 VAL cc_start: 0.8336 (t) cc_final: 0.8077 (p) REVERT: J 392 ARG cc_start: 0.7819 (tpp80) cc_final: 0.7619 (tpp80) REVERT: J 395 LEU cc_start: 0.8838 (mt) cc_final: 0.8547 (mp) REVERT: J 414 ARG cc_start: 0.7632 (mtp-110) cc_final: 0.7217 (mtp-110) REVERT: J 415 LYS cc_start: 0.8636 (tptt) cc_final: 0.8371 (mmmt) REVERT: J 442 TYR cc_start: 0.7648 (m-80) cc_final: 0.7090 (m-80) REVERT: J 445 GLU cc_start: 0.7168 (tm-30) cc_final: 0.6441 (pp20) REVERT: J 446 TYR cc_start: 0.6518 (m-80) cc_final: 0.6109 (m-80) REVERT: Q 23 LEU cc_start: 0.7672 (mt) cc_final: 0.7342 (mt) REVERT: Q 29 ARG cc_start: 0.7966 (ttm170) cc_final: 0.7721 (ttm170) REVERT: Q 33 LEU cc_start: 0.8708 (mt) cc_final: 0.8450 (mt) REVERT: Q 50 TYR cc_start: 0.8068 (t80) cc_final: 0.7790 (t80) REVERT: Q 51 LEU cc_start: 0.8625 (tp) cc_final: 0.8019 (tp) REVERT: Q 55 LEU cc_start: 0.8650 (mt) cc_final: 0.8386 (mt) REVERT: Q 79 ILE cc_start: 0.7913 (pt) cc_final: 0.6961 (pt) REVERT: Q 82 HIS cc_start: 0.8103 (m170) cc_final: 0.7771 (m90) REVERT: Q 93 LEU cc_start: 0.8476 (mt) cc_final: 0.8206 (mt) REVERT: Q 94 ASN cc_start: 0.8095 (t0) cc_final: 0.7798 (t0) REVERT: Q 96 LEU cc_start: 0.8801 (tp) cc_final: 0.8504 (tp) REVERT: Q 97 LEU cc_start: 0.8684 (mt) cc_final: 0.8418 (mt) REVERT: Q 101 THR cc_start: 0.8877 (m) cc_final: 0.8478 (t) REVERT: R 42 TYR cc_start: 0.7662 (t80) cc_final: 0.7270 (t80) REVERT: R 62 MET cc_start: 0.8067 (mmm) cc_final: 0.7821 (mmm) REVERT: R 65 PHE cc_start: 0.8426 (t80) cc_final: 0.8093 (t80) REVERT: R 85 LYS cc_start: 0.8850 (mttp) cc_final: 0.8554 (mttp) REVERT: R 108 LYS cc_start: 0.8263 (ptpt) cc_final: 0.7923 (ptpt) REVERT: R 109 HIS cc_start: 0.7970 (m-70) cc_final: 0.7684 (m-70) REVERT: R 113 GLU cc_start: 0.8248 (mm-30) cc_final: 0.7980 (mm-30) REVERT: R 120 LYS cc_start: 0.8957 (tttp) cc_final: 0.8405 (tttp) REVERT: S 29 ARG cc_start: 0.8322 (ttp-170) cc_final: 0.8014 (ttt180) REVERT: S 34 LEU cc_start: 0.8858 (mt) cc_final: 0.8507 (mt) REVERT: S 50 TYR cc_start: 0.7890 (t80) cc_final: 0.6997 (t80) REVERT: S 54 VAL cc_start: 0.9061 (t) cc_final: 0.8811 (p) REVERT: S 56 GLU cc_start: 0.8606 (tt0) cc_final: 0.8264 (tt0) REVERT: S 57 TYR cc_start: 0.8322 (t80) cc_final: 0.8001 (t80) REVERT: S 81 ARG cc_start: 0.8411 (tpt170) cc_final: 0.7420 (tpt170) REVERT: S 83 LEU cc_start: 0.8889 (mt) cc_final: 0.8535 (tt) REVERT: S 85 LEU cc_start: 0.8574 (mt) cc_final: 0.8164 (mt) REVERT: S 89 ASN cc_start: 0.8450 (m-40) cc_final: 0.8195 (m-40) REVERT: S 93 LEU cc_start: 0.8304 (OUTLIER) cc_final: 0.7997 (mp) REVERT: S 95 LYS cc_start: 0.8824 (ttmt) cc_final: 0.8441 (ttmt) REVERT: T 43 LYS cc_start: 0.8955 (mttt) cc_final: 0.8632 (mttt) REVERT: T 61 ILE cc_start: 0.8865 (OUTLIER) cc_final: 0.8452 (mt) REVERT: T 62 MET cc_start: 0.8370 (mmm) cc_final: 0.8033 (mmm) REVERT: T 63 ASN cc_start: 0.8535 (t0) cc_final: 0.8286 (t0) REVERT: T 64 SER cc_start: 0.8975 (t) cc_final: 0.8553 (p) REVERT: T 65 PHE cc_start: 0.8639 (t80) cc_final: 0.8409 (t80) REVERT: T 66 VAL cc_start: 0.8914 (t) cc_final: 0.8597 (p) REVERT: T 69 VAL cc_start: 0.8931 (t) cc_final: 0.8720 (p) REVERT: T 79 ARG cc_start: 0.7734 (mtm110) cc_final: 0.7380 (mtm110) REVERT: T 86 ARG cc_start: 0.7234 (mmt90) cc_final: 0.6736 (mmt90) REVERT: T 95 GLN cc_start: 0.8772 (tt0) cc_final: 0.8161 (tt0) REVERT: T 96 THR cc_start: 0.8961 (m) cc_final: 0.8735 (p) REVERT: T 101 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.8240 (mm) REVERT: T 108 LYS cc_start: 0.8513 (mtmm) cc_final: 0.7981 (mtmm) REVERT: T 111 VAL cc_start: 0.8611 (t) cc_final: 0.8264 (p) REVERT: U 90 MET cc_start: 0.7935 (mmm) cc_final: 0.7166 (mmm) REVERT: U 92 LEU cc_start: 0.8692 (mt) cc_final: 0.8466 (mt) REVERT: U 106 ASP cc_start: 0.8379 (m-30) cc_final: 0.7842 (m-30) REVERT: U 120 MET cc_start: 0.7062 (mtp) cc_final: 0.6848 (mtp) REVERT: U 126 LEU cc_start: 0.8541 (tp) cc_final: 0.8239 (tp) REVERT: U 129 ARG cc_start: 0.8020 (tpt90) cc_final: 0.7322 (tpt90) REVERT: V 59 LYS cc_start: 0.8869 (tttm) cc_final: 0.8534 (tttm) REVERT: V 64 ASN cc_start: 0.8598 (m-40) cc_final: 0.8344 (m-40) REVERT: V 66 ILE cc_start: 0.8697 (OUTLIER) cc_final: 0.8465 (mp) REVERT: V 84 MET cc_start: 0.7927 (mmm) cc_final: 0.7416 (tpp) REVERT: W 42 ARG cc_start: 0.8030 (mtm110) cc_final: 0.7273 (mtm110) REVERT: W 52 ARG cc_start: 0.8130 (mtm-85) cc_final: 0.7423 (mtm-85) REVERT: W 53 ARG cc_start: 0.8316 (ttp-110) cc_final: 0.7958 (ttp-170) REVERT: W 55 GLN cc_start: 0.8105 (mt0) cc_final: 0.7859 (mt0) REVERT: W 63 ARG cc_start: 0.7373 (mmm-85) cc_final: 0.6585 (mmm-85) REVERT: W 68 GLN cc_start: 0.8543 (tt0) cc_final: 0.8256 (tt0) REVERT: W 72 ARG cc_start: 0.8273 (mtm180) cc_final: 0.7673 (mtm180) REVERT: W 76 GLN cc_start: 0.8374 (pt0) cc_final: 0.8010 (pt0) REVERT: W 83 ARG cc_start: 0.6973 (mtp85) cc_final: 0.6479 (mtp180) REVERT: W 90 MET cc_start: 0.7345 (mmm) cc_final: 0.6846 (mmm) REVERT: W 108 ASN cc_start: 0.8534 (t0) cc_final: 0.8293 (t0) REVERT: X 55 ARG cc_start: 0.8278 (mtt90) cc_final: 0.8012 (mtt90) REVERT: X 58 LEU cc_start: 0.8560 (tp) cc_final: 0.8013 (tp) REVERT: X 61 PHE cc_start: 0.8669 (t80) cc_final: 0.8310 (t80) REVERT: X 62 LEU cc_start: 0.8643 (mt) cc_final: 0.8039 (mt) REVERT: X 67 ARG cc_start: 0.8425 (ttm110) cc_final: 0.7901 (ttm110) REVERT: X 72 TYR cc_start: 0.8609 (m-80) cc_final: 0.8281 (m-80) REVERT: X 84 MET cc_start: 0.8011 (tpt) cc_final: 0.7538 (tpt) REVERT: X 88 TYR cc_start: 0.8327 (m-10) cc_final: 0.7869 (m-10) outliers start: 122 outliers final: 95 residues processed: 1652 average time/residue: 0.2970 time to fit residues: 774.1850 Evaluate side-chains 1707 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1600 time to evaluate : 1.505 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 724 SER Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 849 MET Chi-restraints excluded: chain A residue 860 ARG Chi-restraints excluded: chain A residue 1885 TYR Chi-restraints excluded: chain A residue 1894 LYS Chi-restraints excluded: chain A residue 1907 LEU Chi-restraints excluded: chain A residue 1908 SER Chi-restraints excluded: chain A residue 1909 GLU Chi-restraints excluded: chain A residue 1952 THR Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2102 MET Chi-restraints excluded: chain A residue 2117 SER Chi-restraints excluded: chain A residue 2128 THR Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain B residue 180 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 191 GLU Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 199 THR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 335 SER Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 111 ARG Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 251 GLN Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 309 ILE Chi-restraints excluded: chain E residue 313 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain F residue 46 MET Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 188 GLN Chi-restraints excluded: chain F residue 197 LYS Chi-restraints excluded: chain F residue 292 ILE Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 380 VAL Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 180 LEU Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 389 GLU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 424 SER Chi-restraints excluded: chain H residue 20 GLU Chi-restraints excluded: chain H residue 88 MET Chi-restraints excluded: chain H residue 218 MET Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 328 THR Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 413 CYS Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 434 LEU Chi-restraints excluded: chain H residue 451 LEU Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 231 LYS Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 235 ILE Chi-restraints excluded: chain I residue 289 GLN Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 345 THR Chi-restraints excluded: chain I residue 416 LEU Chi-restraints excluded: chain I residue 422 LYS Chi-restraints excluded: chain I residue 433 ILE Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 419 THR Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain P residue 292 LEU Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain R residue 95 GLN Chi-restraints excluded: chain S residue 15 LYS Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain T residue 61 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 103 LEU Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 109 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 267 optimal weight: 0.9980 chunk 278 optimal weight: 2.9990 chunk 411 optimal weight: 4.9990 chunk 475 optimal weight: 9.9990 chunk 354 optimal weight: 0.9980 chunk 353 optimal weight: 0.9980 chunk 168 optimal weight: 0.8980 chunk 5 optimal weight: 0.9980 chunk 208 optimal weight: 0.9990 chunk 364 optimal weight: 6.9990 chunk 334 optimal weight: 2.9990 overall best weight: 0.9780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 716 ASN ** A 780 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 387 HIS D 39 ASN E 85 GLN E 335 ASN E 348 HIS E 414 ASN ** F 302 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 115 ASN G 373 GLN G 380 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 251 ASN I 408 GLN I 420 ASN ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 275 GLN J 302 HIS ** V 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 93 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.119679 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.097469 restraints weight = 79868.765| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.100637 restraints weight = 35653.640| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3277 r_free = 0.3277 target = 0.102672 restraints weight = 20019.034| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.104024 restraints weight = 13239.633| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 51)----------------| | r_work = 0.3311 r_free = 0.3311 target = 0.104911 restraints weight = 9910.707| |-----------------------------------------------------------------------------| r_work (final): 0.3295 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7451 moved from start: 0.3447 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 44474 Z= 0.167 Angle : 0.614 14.748 61121 Z= 0.323 Chirality : 0.044 0.281 6953 Planarity : 0.004 0.061 6933 Dihedral : 21.037 178.062 8098 Min Nonbonded Distance : 1.881 Molprobity Statistics. All-atom Clashscore : 9.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 2.92 % Allowed : 19.19 % Favored : 77.89 % 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: 1.67 (0.12), residues: 4725 helix: 2.00 (0.11), residues: 2387 sheet: 0.36 (0.20), residues: 680 loop : 0.21 (0.15), residues: 1658 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG C 218 TYR 0.035 0.002 TYR H 446 PHE 0.038 0.001 PHE V 61 TRP 0.128 0.003 TRP A 786 HIS 0.022 0.001 HIS C 387 Details of bonding type rmsd/Z covalent geometry : bond 0.00336 / 0.17 (44466) covalent geometry : angle 0.61348 / 0.32 (61112) hydrogen bonds : bond 0.03955 / 2.69 ( 2167) hydrogen bonds : angle 3.85879 / 2.84 ( 5976) metal coordination : bond 0.01599 / 0.65 ( 8) metal coordination : angle 2.91150 / 1.42 ( 9) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1721 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 1601 time to evaluate : 1.481 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: A 622 GLN cc_start: 0.8470 (mt0) cc_final: 0.7764 (mm-40) REVERT: A 632 MET cc_start: 0.7896 (mmm) cc_final: 0.7592 (mmm) REVERT: A 633 TYR cc_start: 0.8164 (t80) cc_final: 0.7935 (t80) REVERT: A 663 GLU cc_start: 0.7003 (mp0) cc_final: 0.6753 (mp0) REVERT: A 684 MET cc_start: 0.7040 (tpt) cc_final: 0.6548 (tpt) REVERT: A 698 TYR cc_start: 0.7883 (t80) cc_final: 0.7599 (t80) REVERT: A 733 GLN cc_start: 0.8495 (mm-40) cc_final: 0.8173 (mm-40) REVERT: A 738 LYS cc_start: 0.7649 (tptp) cc_final: 0.7374 (tptt) REVERT: A 749 GLN cc_start: 0.8252 (pm20) cc_final: 0.7954 (pm20) REVERT: A 760 GLN cc_start: 0.8049 (mt0) cc_final: 0.7490 (mm-40) REVERT: A 770 ARG cc_start: 0.7754 (mtt180) cc_final: 0.7231 (mtm180) REVERT: A 782 LEU cc_start: 0.7818 (mt) cc_final: 0.7580 (tp) REVERT: A 784 GLU cc_start: 0.7153 (tm-30) cc_final: 0.6648 (tp30) REVERT: A 789 MET cc_start: 0.7443 (mmp) cc_final: 0.6868 (mmt) REVERT: A 791 PHE cc_start: 0.8661 (t80) cc_final: 0.8112 (t80) REVERT: A 811 LEU cc_start: 0.8351 (mt) cc_final: 0.7923 (mt) REVERT: A 815 ILE cc_start: 0.7416 (mm) cc_final: 0.7166 (mm) REVERT: A 825 LEU cc_start: 0.9087 (tp) cc_final: 0.8835 (tt) REVERT: A 836 PHE cc_start: 0.7875 (m-80) cc_final: 0.7184 (m-10) REVERT: A 866 ARG cc_start: 0.7691 (mtt180) cc_final: 0.7472 (mtm180) REVERT: A 868 LEU cc_start: 0.8159 (mp) cc_final: 0.7900 (mm) REVERT: A 872 PHE cc_start: 0.8252 (m-10) cc_final: 0.8036 (m-10) REVERT: A 898 ARG cc_start: 0.8307 (mtp180) cc_final: 0.7828 (mtp85) REVERT: A 902 ASN cc_start: 0.7539 (m-40) cc_final: 0.7088 (m110) REVERT: A 943 MET cc_start: 0.7204 (tpp) cc_final: 0.6984 (mmp) REVERT: A 952 GLU cc_start: 0.7924 (mm-30) cc_final: 0.7559 (mm-30) REVERT: A 966 ARG cc_start: 0.7441 (mtp85) cc_final: 0.7205 (mtp85) REVERT: A 979 THR cc_start: 0.8686 (p) cc_final: 0.8431 (p) REVERT: A 992 MET cc_start: 0.4958 (mmp) cc_final: 0.4007 (mmm) REVERT: A 1893 ARG cc_start: 0.7447 (mtt180) cc_final: 0.7228 (mtt90) REVERT: A 1894 LYS cc_start: 0.7809 (OUTLIER) cc_final: 0.7159 (ptpp) REVERT: A 1902 GLU cc_start: 0.7508 (tp30) cc_final: 0.7076 (tp30) REVERT: A 1921 GLU cc_start: 0.7648 (mp0) cc_final: 0.7328 (mp0) REVERT: A 1948 PHE cc_start: 0.8787 (t80) cc_final: 0.8488 (t80) REVERT: A 1951 TYR cc_start: 0.8385 (m-80) cc_final: 0.8176 (m-80) REVERT: A 1964 GLN cc_start: 0.8441 (mt0) cc_final: 0.7627 (mt0) REVERT: A 1973 ILE cc_start: 0.8196 (mt) cc_final: 0.7883 (mt) REVERT: A 1974 GLU cc_start: 0.7714 (mm-30) cc_final: 0.7344 (mm-30) REVERT: A 1975 ARG cc_start: 0.7712 (mtt-85) cc_final: 0.7452 (mtt-85) REVERT: A 1984 GLU cc_start: 0.7555 (tp30) cc_final: 0.7122 (tp30) REVERT: A 2001 PRO cc_start: 0.8573 (Cg_exo) cc_final: 0.8296 (Cg_endo) REVERT: A 2014 LEU cc_start: 0.8112 (mt) cc_final: 0.7669 (mm) REVERT: A 2017 ARG cc_start: 0.8640 (mtt-85) cc_final: 0.8291 (mtt180) REVERT: A 2022 HIS cc_start: 0.6995 (t70) cc_final: 0.6168 (t70) REVERT: A 2034 ASP cc_start: 0.7181 (t0) cc_final: 0.6883 (t70) REVERT: A 2036 ARG cc_start: 0.8458 (ttp80) cc_final: 0.7955 (ptt90) REVERT: A 2041 ASP cc_start: 0.7586 (m-30) cc_final: 0.7293 (m-30) REVERT: A 2044 LYS cc_start: 0.8371 (mttm) cc_final: 0.8155 (mmtp) REVERT: A 2052 LEU cc_start: 0.8770 (mt) cc_final: 0.8529 (mm) REVERT: A 2078 PHE cc_start: 0.8374 (t80) cc_final: 0.8119 (t80) REVERT: A 2102 MET cc_start: 0.7153 (OUTLIER) cc_final: 0.6925 (mmm) REVERT: A 2114 PHE cc_start: 0.7784 (t80) cc_final: 0.7494 (t80) REVERT: A 2116 LEU cc_start: 0.7852 (tp) cc_final: 0.7577 (mt) REVERT: A 2117 SER cc_start: 0.8600 (OUTLIER) cc_final: 0.7594 (p) REVERT: A 2127 LEU cc_start: 0.7952 (OUTLIER) cc_final: 0.7744 (mm) REVERT: A 2131 ASP cc_start: 0.7794 (p0) cc_final: 0.7512 (p0) REVERT: A 2147 GLN cc_start: 0.7663 (tp40) cc_final: 0.7244 (tp-100) REVERT: A 2149 GLN cc_start: 0.8318 (mt0) cc_final: 0.7905 (pt0) REVERT: A 2154 ARG cc_start: 0.7386 (ptp90) cc_final: 0.7010 (ptp-170) REVERT: A 2179 LYS cc_start: 0.8435 (tppp) cc_final: 0.8085 (tppp) REVERT: A 2181 ASN cc_start: 0.8221 (m110) cc_final: 0.8003 (p0) REVERT: A 2182 GLN cc_start: 0.8163 (mt0) cc_final: 0.7852 (mt0) REVERT: C 7 ASP cc_start: 0.8041 (m-30) cc_final: 0.7669 (m-30) REVERT: C 12 ASN cc_start: 0.7205 (m-40) cc_final: 0.6878 (m-40) REVERT: C 56 TYR cc_start: 0.7866 (m-80) cc_final: 0.7301 (m-80) REVERT: C 71 GLN cc_start: 0.7840 (tp40) cc_final: 0.7268 (tp40) REVERT: C 134 ARG cc_start: 0.7591 (tpt-90) cc_final: 0.7211 (tpt-90) REVERT: C 145 CYS cc_start: 0.7077 (p) cc_final: 0.6532 (p) REVERT: C 149 ASP cc_start: 0.7089 (t0) cc_final: 0.6588 (p0) REVERT: C 168 GLU cc_start: 0.7917 (pm20) cc_final: 0.7692 (pm20) REVERT: C 178 LYS cc_start: 0.8311 (ttpp) cc_final: 0.8091 (ttpp) REVERT: C 184 LEU cc_start: 0.8556 (tp) cc_final: 0.8100 (tt) REVERT: C 204 GLN cc_start: 0.8510 (tp40) cc_final: 0.7911 (mm-40) REVERT: C 208 ASP cc_start: 0.7358 (m-30) cc_final: 0.6896 (m-30) REVERT: C 221 ASP cc_start: 0.7871 (m-30) cc_final: 0.7293 (t0) REVERT: C 222 ILE cc_start: 0.8409 (mm) cc_final: 0.8185 (mm) REVERT: C 225 LEU cc_start: 0.8113 (mt) cc_final: 0.7817 (mt) REVERT: C 279 GLU cc_start: 0.7242 (tp30) cc_final: 0.6749 (tp30) REVERT: C 281 LEU cc_start: 0.8836 (mt) cc_final: 0.8572 (mm) REVERT: C 292 MET cc_start: 0.7275 (OUTLIER) cc_final: 0.6821 (ptm) REVERT: C 296 GLU cc_start: 0.7568 (mm-30) cc_final: 0.6785 (tp30) REVERT: C 302 ILE cc_start: 0.8450 (mt) cc_final: 0.8140 (tt) REVERT: C 332 ARG cc_start: 0.8009 (tpt-90) cc_final: 0.7352 (tpp80) REVERT: C 336 GLU cc_start: 0.7847 (mm-30) cc_final: 0.7468 (mm-30) REVERT: C 361 GLU cc_start: 0.7822 (mm-30) cc_final: 0.7492 (mm-30) REVERT: C 368 GLU cc_start: 0.7816 (tp30) cc_final: 0.7452 (tp30) REVERT: D 145 GLN cc_start: 0.8192 (mt0) cc_final: 0.7846 (mt0) REVERT: D 146 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7731 (mm-30) REVERT: E 17 SER cc_start: 0.8087 (m) cc_final: 0.7540 (t) REVERT: E 34 GLN cc_start: 0.8214 (tp40) cc_final: 0.7890 (tp40) REVERT: E 44 ASN cc_start: 0.7304 (t0) cc_final: 0.6878 (t0) REVERT: E 54 GLU cc_start: 0.7640 (mt-10) cc_final: 0.7315 (mm-30) REVERT: E 60 LYS cc_start: 0.8083 (mtpp) cc_final: 0.7634 (ttmm) REVERT: E 61 MET cc_start: 0.7398 (mmm) cc_final: 0.7035 (mmm) REVERT: E 85 GLN cc_start: 0.8228 (mm-40) cc_final: 0.7739 (mt0) REVERT: E 113 MET cc_start: 0.7620 (tpt) cc_final: 0.7320 (tpp) REVERT: E 127 THR cc_start: 0.8213 (m) cc_final: 0.7953 (p) REVERT: E 158 ILE cc_start: 0.8665 (mt) cc_final: 0.8209 (tp) REVERT: E 168 LYS cc_start: 0.8130 (ttmt) cc_final: 0.7605 (ttmt) REVERT: E 171 LYS cc_start: 0.7826 (tptt) cc_final: 0.7495 (tptt) REVERT: E 178 GLU cc_start: 0.6981 (tm-30) cc_final: 0.5995 (tm-30) REVERT: E 179 SER cc_start: 0.8124 (m) cc_final: 0.7738 (p) REVERT: E 182 LYS cc_start: 0.7509 (mtmt) cc_final: 0.7014 (mtmt) REVERT: E 183 GLU cc_start: 0.7307 (mm-30) cc_final: 0.6383 (mm-30) REVERT: E 205 ARG cc_start: 0.7389 (mmm160) cc_final: 0.6960 (tpt170) REVERT: E 219 GLU cc_start: 0.7319 (pt0) cc_final: 0.7070 (pt0) REVERT: E 230 LYS cc_start: 0.8317 (mttt) cc_final: 0.7643 (mttm) REVERT: E 232 LYS cc_start: 0.8132 (mtpp) cc_final: 0.7918 (mtpp) REVERT: E 244 ASP cc_start: 0.7407 (m-30) cc_final: 0.7074 (m-30) REVERT: E 255 ASP cc_start: 0.7416 (p0) cc_final: 0.7026 (p0) REVERT: E 260 MET cc_start: 0.7585 (mmm) cc_final: 0.7290 (mmm) REVERT: E 265 LYS cc_start: 0.7805 (mtmm) cc_final: 0.7476 (mtmm) REVERT: E 281 LYS cc_start: 0.7957 (mttt) cc_final: 0.7515 (ttmm) REVERT: E 284 ASN cc_start: 0.7749 (m-40) cc_final: 0.6735 (t0) REVERT: E 285 LYS cc_start: 0.8002 (ttmm) cc_final: 0.7685 (ttmm) REVERT: E 286 TYR cc_start: 0.8095 (m-80) cc_final: 0.7842 (m-10) REVERT: E 288 ASP cc_start: 0.7592 (m-30) cc_final: 0.7291 (m-30) REVERT: E 331 SER cc_start: 0.8599 (t) cc_final: 0.8112 (p) REVERT: E 337 VAL cc_start: 0.8353 (t) cc_final: 0.8060 (m) REVERT: E 369 GLN cc_start: 0.8011 (mp10) cc_final: 0.7747 (mp10) REVERT: E 371 MET cc_start: 0.8297 (mtt) cc_final: 0.7902 (mtp) REVERT: E 388 GLU cc_start: 0.7514 (tp30) cc_final: 0.6716 (tp30) REVERT: E 392 ASN cc_start: 0.8220 (m-40) cc_final: 0.7835 (m110) REVERT: E 439 ASP cc_start: 0.7984 (p0) cc_final: 0.7584 (p0) REVERT: E 441 LYS cc_start: 0.8202 (mttt) cc_final: 0.7813 (mttt) REVERT: F 38 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7556 (mm-30) REVERT: F 117 GLU cc_start: 0.7551 (tp30) cc_final: 0.7177 (tp30) REVERT: F 139 GLU cc_start: 0.7033 (tt0) cc_final: 0.6716 (tt0) REVERT: F 160 LYS cc_start: 0.7726 (ttpt) cc_final: 0.7197 (ttpt) REVERT: F 162 THR cc_start: 0.8039 (m) cc_final: 0.7383 (p) REVERT: F 167 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7336 (mp0) REVERT: F 171 ILE cc_start: 0.8141 (mp) cc_final: 0.7789 (pt) REVERT: F 174 LEU cc_start: 0.8412 (mm) cc_final: 0.8068 (mp) REVERT: F 177 LYS cc_start: 0.8572 (mttt) cc_final: 0.8319 (mtpt) REVERT: F 191 ASP cc_start: 0.7637 (m-30) cc_final: 0.7249 (m-30) REVERT: F 192 VAL cc_start: 0.8188 (t) cc_final: 0.7738 (m) REVERT: F 233 GLN cc_start: 0.8624 (tt0) cc_final: 0.8384 (tt0) REVERT: F 238 VAL cc_start: 0.8632 (t) cc_final: 0.8241 (p) REVERT: F 248 ASP cc_start: 0.7432 (m-30) cc_final: 0.7086 (m-30) REVERT: F 264 ASP cc_start: 0.7588 (t0) cc_final: 0.7259 (t0) REVERT: F 282 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7289 (mt-10) REVERT: F 292 ILE cc_start: 0.8602 (OUTLIER) cc_final: 0.8322 (mt) REVERT: F 300 GLU cc_start: 0.7805 (mt-10) cc_final: 0.7501 (mt-10) REVERT: F 334 ARG cc_start: 0.7360 (ttm-80) cc_final: 0.7105 (ttm-80) REVERT: F 368 LYS cc_start: 0.8388 (ttmt) cc_final: 0.8039 (ttmm) REVERT: F 378 GLU cc_start: 0.7640 (tp30) cc_final: 0.7262 (tp30) REVERT: F 404 GLN cc_start: 0.8141 (mt0) cc_final: 0.7763 (mt0) REVERT: F 419 THR cc_start: 0.8350 (p) cc_final: 0.7848 (t) REVERT: F 420 GLU cc_start: 0.7608 (tt0) cc_final: 0.7198 (tt0) REVERT: F 422 GLN cc_start: 0.7252 (mm-40) cc_final: 0.6966 (mm110) REVERT: F 427 LYS cc_start: 0.7919 (mmtt) cc_final: 0.7569 (mmtt) REVERT: G 13 GLN cc_start: 0.6970 (tm-30) cc_final: 0.6617 (tm-30) REVERT: G 22 LYS cc_start: 0.8412 (mmtm) cc_final: 0.8119 (mmtt) REVERT: G 34 GLN cc_start: 0.8263 (tm-30) cc_final: 0.7916 (tm-30) REVERT: G 37 SER cc_start: 0.8742 (m) cc_final: 0.7924 (t) REVERT: G 60 LYS cc_start: 0.8430 (ptmt) cc_final: 0.8111 (ptmt) REVERT: G 61 MET cc_start: 0.8108 (mmm) cc_final: 0.7659 (mmm) REVERT: G 87 LEU cc_start: 0.8557 (mt) cc_final: 0.8290 (mm) REVERT: G 96 MET cc_start: 0.7359 (ttt) cc_final: 0.7119 (ttp) REVERT: G 102 TYR cc_start: 0.7734 (m-80) cc_final: 0.7369 (m-80) REVERT: G 113 MET cc_start: 0.7749 (tpp) cc_final: 0.7536 (tpp) REVERT: G 114 GLU cc_start: 0.7295 (mt-10) cc_final: 0.6940 (mt-10) REVERT: G 126 GLU cc_start: 0.7364 (mt-10) cc_final: 0.6621 (mt-10) REVERT: G 129 GLU cc_start: 0.7311 (tt0) cc_final: 0.6996 (tt0) REVERT: G 132 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6733 (mt-10) REVERT: G 137 GLU cc_start: 0.7840 (tt0) cc_final: 0.6661 (pp20) REVERT: G 142 GLU cc_start: 0.7173 (mt-10) cc_final: 0.6204 (mt-10) REVERT: G 152 LYS cc_start: 0.7618 (mttm) cc_final: 0.6507 (mtmt) REVERT: G 155 SER cc_start: 0.7806 (p) cc_final: 0.7526 (t) REVERT: G 161 LEU cc_start: 0.7984 (mt) cc_final: 0.7601 (mp) REVERT: G 162 LYS cc_start: 0.8067 (ttmt) cc_final: 0.7646 (ttpp) REVERT: G 165 LYS cc_start: 0.8060 (pttp) cc_final: 0.7577 (pptt) REVERT: G 168 LYS cc_start: 0.7418 (tttt) cc_final: 0.7172 (tttt) REVERT: G 173 ASP cc_start: 0.8134 (t70) cc_final: 0.7739 (t70) REVERT: G 183 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7661 (mm-30) REVERT: G 201 LYS cc_start: 0.7741 (mmtm) cc_final: 0.7306 (mmtm) REVERT: G 207 ASP cc_start: 0.7758 (p0) cc_final: 0.7289 (p0) REVERT: G 211 THR cc_start: 0.8305 (t) cc_final: 0.7931 (p) REVERT: G 221 VAL cc_start: 0.8155 (m) cc_final: 0.7426 (p) REVERT: G 225 LYS cc_start: 0.8225 (mmpt) cc_final: 0.7968 (mmpt) REVERT: G 227 ASP cc_start: 0.7600 (t0) cc_final: 0.7260 (t0) REVERT: G 229 HIS cc_start: 0.7911 (t70) cc_final: 0.7625 (t70) REVERT: G 230 LYS cc_start: 0.7747 (mmmt) cc_final: 0.7370 (mttm) REVERT: G 233 GLU cc_start: 0.7524 (mm-30) cc_final: 0.7006 (mm-30) REVERT: G 242 ASP cc_start: 0.7063 (m-30) cc_final: 0.6554 (m-30) REVERT: G 247 ASN cc_start: 0.8415 (m-40) cc_final: 0.8085 (m110) REVERT: G 259 MET cc_start: 0.7734 (mmt) cc_final: 0.7272 (mmt) REVERT: G 265 LYS cc_start: 0.8414 (ttpt) cc_final: 0.8164 (ttpp) REVERT: G 281 LYS cc_start: 0.8286 (mtpp) cc_final: 0.7841 (ttmm) REVERT: G 286 TYR cc_start: 0.8646 (m-10) cc_final: 0.8242 (m-80) REVERT: G 293 GLU cc_start: 0.7305 (tt0) cc_final: 0.7042 (tt0) REVERT: G 302 ASP cc_start: 0.7843 (t0) cc_final: 0.7613 (m-30) REVERT: G 344 ILE cc_start: 0.8466 (mm) cc_final: 0.8250 (mt) REVERT: G 346 SER cc_start: 0.8070 (m) cc_final: 0.7376 (p) REVERT: G 356 ASP cc_start: 0.7615 (t0) cc_final: 0.7024 (t0) REVERT: G 363 THR cc_start: 0.8153 (p) cc_final: 0.7946 (p) REVERT: G 370 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7630 (mt-10) REVERT: G 389 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.7392 (pt0) REVERT: G 392 ASN cc_start: 0.8512 (m-40) cc_final: 0.7951 (m-40) REVERT: G 418 LYS cc_start: 0.8535 (ttpt) cc_final: 0.8268 (mtpp) REVERT: G 420 ASN cc_start: 0.7871 (t0) cc_final: 0.7505 (t0) REVERT: G 431 GLU cc_start: 0.7744 (mt-10) cc_final: 0.7203 (mt-10) REVERT: G 432 GLU cc_start: 0.7446 (tt0) cc_final: 0.7091 (tt0) REVERT: G 435 GLU cc_start: 0.7785 (mt-10) cc_final: 0.7516 (mt-10) REVERT: G 441 LYS cc_start: 0.8329 (mttt) cc_final: 0.7923 (mtpp) REVERT: G 445 LYS cc_start: 0.7717 (mttm) cc_final: 0.7365 (tttm) REVERT: G 446 ILE cc_start: 0.8179 (mt) cc_final: 0.7873 (mm) REVERT: G 455 MET cc_start: 0.3858 (mmm) cc_final: 0.3600 (mmm) REVERT: H 22 ILE cc_start: 0.8320 (mt) cc_final: 0.7991 (mm) REVERT: H 38 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7651 (mm-30) REVERT: H 67 LYS cc_start: 0.8388 (mttt) cc_final: 0.7888 (mttt) REVERT: H 92 GLN cc_start: 0.8396 (mm-40) cc_final: 0.8032 (mm-40) REVERT: H 125 ARG cc_start: 0.7542 (mtm-85) cc_final: 0.7224 (mmm-85) REVERT: H 133 GLU cc_start: 0.7261 (tt0) cc_final: 0.6908 (tt0) REVERT: H 136 GLU cc_start: 0.7496 (mm-30) cc_final: 0.7030 (mm-30) REVERT: H 142 VAL cc_start: 0.8588 (t) cc_final: 0.8135 (m) REVERT: H 146 GLN cc_start: 0.7382 (pt0) cc_final: 0.6186 (pt0) REVERT: H 160 LYS cc_start: 0.8159 (mttt) cc_final: 0.7158 (mttt) REVERT: H 167 GLU cc_start: 0.7941 (mt-10) cc_final: 0.7709 (mt-10) REVERT: H 168 MET cc_start: 0.7288 (ttm) cc_final: 0.6922 (ttm) REVERT: H 169 GLU cc_start: 0.7460 (tt0) cc_final: 0.6867 (tt0) REVERT: H 178 MET cc_start: 0.8164 (tpp) cc_final: 0.7409 (tpp) REVERT: H 182 LEU cc_start: 0.8852 (mt) cc_final: 0.8273 (mt) REVERT: H 186 LYS cc_start: 0.8483 (ttpt) cc_final: 0.8070 (mtpt) REVERT: H 202 ILE cc_start: 0.7974 (mt) cc_final: 0.7506 (pt) REVERT: H 204 LYS cc_start: 0.8308 (mtpt) cc_final: 0.8028 (mtpt) REVERT: H 211 ARG cc_start: 0.7628 (ttt180) cc_final: 0.7006 (ttm-80) REVERT: H 221 GLN cc_start: 0.7571 (mt0) cc_final: 0.7225 (mt0) REVERT: H 232 LEU cc_start: 0.8023 (OUTLIER) cc_final: 0.7718 (tp) REVERT: H 238 VAL cc_start: 0.8262 (t) cc_final: 0.7960 (p) REVERT: H 255 GLN cc_start: 0.7929 (mm110) cc_final: 0.7590 (mm110) REVERT: H 268 ILE cc_start: 0.8639 (mp) cc_final: 0.8347 (mm) REVERT: H 271 GLU cc_start: 0.7751 (mp0) cc_final: 0.7360 (mp0) REVERT: H 279 LYS cc_start: 0.8354 (tppt) cc_final: 0.7751 (mmmm) REVERT: H 288 LYS cc_start: 0.8299 (mtmt) cc_final: 0.7985 (mtmm) REVERT: H 307 GLU cc_start: 0.7528 (mp0) cc_final: 0.7321 (pm20) REVERT: H 317 GLU cc_start: 0.7729 (mt-10) cc_final: 0.7470 (mt-10) REVERT: H 332 ILE cc_start: 0.8682 (mt) cc_final: 0.8258 (tt) REVERT: H 348 ILE cc_start: 0.8236 (tp) cc_final: 0.7474 (mp) REVERT: H 349 ASP cc_start: 0.7316 (p0) cc_final: 0.7028 (p0) REVERT: H 352 ASP cc_start: 0.7582 (m-30) cc_final: 0.7094 (m-30) REVERT: H 358 SER cc_start: 0.8798 (m) cc_final: 0.8353 (p) REVERT: H 365 LYS cc_start: 0.8284 (mtpt) cc_final: 0.7869 (mtpt) REVERT: H 366 ASP cc_start: 0.7477 (m-30) cc_final: 0.7036 (m-30) REVERT: H 368 LYS cc_start: 0.8699 (ttmt) cc_final: 0.8362 (tttt) REVERT: H 369 GLN cc_start: 0.7962 (OUTLIER) cc_final: 0.7299 (mp10) REVERT: H 396 GLU cc_start: 0.7230 (mt-10) cc_final: 0.6968 (mp0) REVERT: H 404 GLN cc_start: 0.8156 (mt0) cc_final: 0.7890 (mt0) REVERT: H 417 LYS cc_start: 0.8579 (mtmt) cc_final: 0.8242 (mtmt) REVERT: I 19 SER cc_start: 0.8675 (m) cc_final: 0.7987 (p) REVERT: I 22 LYS cc_start: 0.8799 (mmtt) cc_final: 0.8518 (mmmt) REVERT: I 42 GLN cc_start: 0.8267 (mm110) cc_final: 0.8020 (mm-40) REVERT: I 43 GLU cc_start: 0.7734 (mp0) cc_final: 0.6762 (mp0) REVERT: I 44 ASN cc_start: 0.7966 (t0) cc_final: 0.7535 (t0) REVERT: I 47 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7031 (mt-10) REVERT: I 87 LEU cc_start: 0.8359 (mt) cc_final: 0.8097 (mm) REVERT: I 90 LYS cc_start: 0.8095 (pttt) cc_final: 0.7762 (pttt) REVERT: I 110 GLU cc_start: 0.7958 (tp30) cc_final: 0.7372 (tp30) REVERT: I 114 GLU cc_start: 0.7521 (mt-10) cc_final: 0.7129 (mt-10) REVERT: I 124 ILE cc_start: 0.8683 (mt) cc_final: 0.8312 (tp) REVERT: I 132 GLU cc_start: 0.7239 (tt0) cc_final: 0.6930 (tt0) REVERT: I 137 GLU cc_start: 0.7343 (tt0) cc_final: 0.6972 (tt0) REVERT: I 138 LEU cc_start: 0.8437 (tp) cc_final: 0.8158 (tt) REVERT: I 142 GLU cc_start: 0.6650 (tp30) cc_final: 0.6138 (tp30) REVERT: I 179 SER cc_start: 0.8308 (m) cc_final: 0.7879 (t) REVERT: I 184 ARG cc_start: 0.7409 (mtt180) cc_final: 0.7055 (mtt180) REVERT: I 201 LYS cc_start: 0.8094 (ttmt) cc_final: 0.7408 (ttmt) REVERT: I 216 GLU cc_start: 0.7373 (tt0) cc_final: 0.6845 (tt0) REVERT: I 219 GLU cc_start: 0.7506 (tp30) cc_final: 0.6958 (tp30) REVERT: I 221 VAL cc_start: 0.8425 (OUTLIER) cc_final: 0.8022 (m) REVERT: I 230 LYS cc_start: 0.8144 (mttp) cc_final: 0.7715 (mttp) REVERT: I 256 ILE cc_start: 0.8497 (tp) cc_final: 0.8224 (tp) REVERT: I 260 MET cc_start: 0.7494 (mtp) cc_final: 0.7213 (mtp) REVERT: I 268 LYS cc_start: 0.8280 (mtmt) cc_final: 0.7726 (mtmm) REVERT: I 274 LYS cc_start: 0.8343 (tptt) cc_final: 0.7922 (tptt) REVERT: I 321 SER cc_start: 0.8152 (OUTLIER) cc_final: 0.7726 (p) REVERT: I 353 ASP cc_start: 0.7418 (m-30) cc_final: 0.7035 (m-30) REVERT: I 362 ARG cc_start: 0.8203 (ttp80) cc_final: 0.7822 (ttp80) REVERT: I 404 ARG cc_start: 0.7814 (ttm110) cc_final: 0.7487 (ttm110) REVERT: I 415 LEU cc_start: 0.8003 (mt) cc_final: 0.7703 (mm) REVERT: I 419 ILE cc_start: 0.8762 (mt) cc_final: 0.8533 (mm) REVERT: I 425 ILE cc_start: 0.8386 (mt) cc_final: 0.8163 (mm) REVERT: I 427 LYS cc_start: 0.8491 (tttt) cc_final: 0.8250 (tttt) REVERT: I 432 GLU cc_start: 0.7514 (tt0) cc_final: 0.7257 (tt0) REVERT: I 434 SER cc_start: 0.8358 (m) cc_final: 0.7921 (p) REVERT: I 435 GLU cc_start: 0.7643 (mm-30) cc_final: 0.7421 (mm-30) REVERT: J 18 ARG cc_start: 0.7663 (mtp85) cc_final: 0.7155 (mtm110) REVERT: J 22 ILE cc_start: 0.8309 (mt) cc_final: 0.7541 (mm) REVERT: J 38 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7423 (mm-30) REVERT: J 83 LYS cc_start: 0.8235 (mtmm) cc_final: 0.7909 (mtmm) REVERT: J 98 THR cc_start: 0.8111 (m) cc_final: 0.7865 (t) REVERT: J 115 LYS cc_start: 0.8010 (mtmt) cc_final: 0.7789 (mtmt) REVERT: J 117 GLU cc_start: 0.7541 (tp30) cc_final: 0.7177 (mm-30) REVERT: J 129 VAL cc_start: 0.8564 (t) cc_final: 0.8135 (m) REVERT: J 132 LYS cc_start: 0.8225 (mttp) cc_final: 0.7908 (mttp) REVERT: J 133 GLU cc_start: 0.7400 (pt0) cc_final: 0.7123 (pt0) REVERT: J 139 GLU cc_start: 0.6732 (tt0) cc_final: 0.6409 (tt0) REVERT: J 146 GLN cc_start: 0.6500 (mp10) cc_final: 0.6016 (mp10) REVERT: J 160 LYS cc_start: 0.7510 (mmtm) cc_final: 0.6653 (mmtm) REVERT: J 171 ILE cc_start: 0.8315 (tt) cc_final: 0.7857 (tp) REVERT: J 194 THR cc_start: 0.7799 (t) cc_final: 0.7459 (p) REVERT: J 205 LEU cc_start: 0.8561 (mt) cc_final: 0.8222 (mt) REVERT: J 225 VAL cc_start: 0.8100 (t) cc_final: 0.7881 (m) REVERT: J 234 LYS cc_start: 0.8255 (mtpt) cc_final: 0.7807 (mtpp) REVERT: J 274 GLU cc_start: 0.7222 (mm-30) cc_final: 0.6747 (mm-30) REVERT: J 299 ASP cc_start: 0.7296 (t0) cc_final: 0.6541 (t0) REVERT: J 300 GLU cc_start: 0.7249 (mp0) cc_final: 0.6498 (mp0) REVERT: J 314 ARG cc_start: 0.7019 (mmt180) cc_final: 0.6702 (mmt180) REVERT: J 326 MET cc_start: 0.8338 (mtm) cc_final: 0.7927 (mtm) REVERT: J 352 ASP cc_start: 0.7726 (m-30) cc_final: 0.7209 (t0) REVERT: J 358 SER cc_start: 0.8918 (m) cc_final: 0.8481 (p) REVERT: J 365 LYS cc_start: 0.7485 (ttpp) cc_final: 0.7141 (ttpp) REVERT: J 366 ASP cc_start: 0.7658 (m-30) cc_final: 0.7144 (m-30) REVERT: J 376 GLU cc_start: 0.7558 (tt0) cc_final: 0.7281 (tt0) REVERT: J 389 VAL cc_start: 0.8340 (t) cc_final: 0.8077 (p) REVERT: J 395 LEU cc_start: 0.8842 (mt) cc_final: 0.8554 (mp) REVERT: J 414 ARG cc_start: 0.7635 (mtp-110) cc_final: 0.7225 (mtp-110) REVERT: J 415 LYS cc_start: 0.8635 (tptt) cc_final: 0.8395 (mmmt) REVERT: J 442 TYR cc_start: 0.7654 (m-80) cc_final: 0.7126 (m-80) REVERT: J 445 GLU cc_start: 0.6953 (tm-30) cc_final: 0.6423 (pp20) REVERT: J 446 TYR cc_start: 0.6428 (m-80) cc_final: 0.6050 (m-80) REVERT: Q 23 LEU cc_start: 0.7664 (mt) cc_final: 0.7331 (mt) REVERT: Q 29 ARG cc_start: 0.7988 (ttm170) cc_final: 0.7769 (ttm170) REVERT: Q 33 LEU cc_start: 0.8722 (mt) cc_final: 0.8483 (mt) REVERT: Q 50 TYR cc_start: 0.8060 (t80) cc_final: 0.7794 (t80) REVERT: Q 51 LEU cc_start: 0.8619 (tp) cc_final: 0.8013 (tp) REVERT: Q 55 LEU cc_start: 0.8639 (mt) cc_final: 0.8380 (mt) REVERT: Q 79 ILE cc_start: 0.7955 (pt) cc_final: 0.7003 (pt) REVERT: Q 82 HIS cc_start: 0.8097 (m170) cc_final: 0.7754 (m90) REVERT: Q 93 LEU cc_start: 0.8488 (mt) cc_final: 0.8197 (mt) REVERT: Q 94 ASN cc_start: 0.8092 (t0) cc_final: 0.7794 (t0) REVERT: Q 96 LEU cc_start: 0.8800 (tp) cc_final: 0.8508 (tp) REVERT: Q 97 LEU cc_start: 0.8700 (mt) cc_final: 0.8459 (mt) REVERT: Q 101 THR cc_start: 0.8897 (m) cc_final: 0.8514 (t) REVERT: R 42 TYR cc_start: 0.7679 (t80) cc_final: 0.7263 (t80) REVERT: R 62 MET cc_start: 0.8108 (mmm) cc_final: 0.7831 (mmm) REVERT: R 65 PHE cc_start: 0.8442 (t80) cc_final: 0.8108 (t80) REVERT: R 85 LYS cc_start: 0.8870 (mttp) cc_final: 0.8587 (mttp) REVERT: R 108 LYS cc_start: 0.8282 (ptpt) cc_final: 0.7939 (ptpt) REVERT: R 109 HIS cc_start: 0.7988 (m-70) cc_final: 0.7704 (m-70) REVERT: R 113 GLU cc_start: 0.8219 (mm-30) cc_final: 0.7960 (mm-30) REVERT: R 120 LYS cc_start: 0.8910 (tttp) cc_final: 0.8355 (tttp) REVERT: S 29 ARG cc_start: 0.8296 (ttp-170) cc_final: 0.7992 (ttt180) REVERT: S 34 LEU cc_start: 0.8865 (mt) cc_final: 0.8518 (mt) REVERT: S 50 TYR cc_start: 0.7897 (t80) cc_final: 0.7079 (t80) REVERT: S 54 VAL cc_start: 0.9057 (t) cc_final: 0.8834 (m) REVERT: S 56 GLU cc_start: 0.8613 (tt0) cc_final: 0.8280 (tt0) REVERT: S 57 TYR cc_start: 0.8334 (t80) cc_final: 0.7990 (t80) REVERT: S 81 ARG cc_start: 0.8408 (tpt170) cc_final: 0.7402 (tpt170) REVERT: S 83 LEU cc_start: 0.8904 (mt) cc_final: 0.8562 (tt) REVERT: S 85 LEU cc_start: 0.8560 (mt) cc_final: 0.8151 (mt) REVERT: S 89 ASN cc_start: 0.8437 (m-40) cc_final: 0.8182 (m-40) REVERT: S 93 LEU cc_start: 0.8304 (OUTLIER) cc_final: 0.8006 (mp) REVERT: S 95 LYS cc_start: 0.8840 (ttmt) cc_final: 0.8458 (ttmt) REVERT: T 43 LYS cc_start: 0.8943 (mttt) cc_final: 0.8627 (mttt) REVERT: T 47 GLN cc_start: 0.8564 (tp40) cc_final: 0.8321 (tp40) REVERT: T 61 ILE cc_start: 0.8846 (OUTLIER) cc_final: 0.8415 (mt) REVERT: T 62 MET cc_start: 0.8400 (mmm) cc_final: 0.8073 (mmm) REVERT: T 63 ASN cc_start: 0.8551 (t0) cc_final: 0.8303 (t0) REVERT: T 64 SER cc_start: 0.8973 (t) cc_final: 0.8539 (p) REVERT: T 65 PHE cc_start: 0.8649 (t80) cc_final: 0.8413 (t80) REVERT: T 66 VAL cc_start: 0.8910 (t) cc_final: 0.8598 (p) REVERT: T 79 ARG cc_start: 0.7771 (mtm110) cc_final: 0.7420 (mtm110) REVERT: T 86 ARG cc_start: 0.7299 (mmt90) cc_final: 0.6799 (mmt90) REVERT: T 95 GLN cc_start: 0.8748 (tt0) cc_final: 0.8161 (tt0) REVERT: T 96 THR cc_start: 0.8968 (m) cc_final: 0.8733 (p) REVERT: T 101 LEU cc_start: 0.8645 (OUTLIER) cc_final: 0.8244 (mm) REVERT: T 108 LYS cc_start: 0.8523 (mtmm) cc_final: 0.7989 (mtmm) REVERT: T 111 VAL cc_start: 0.8611 (t) cc_final: 0.8277 (p) REVERT: U 90 MET cc_start: 0.7922 (mmm) cc_final: 0.7077 (mmm) REVERT: U 92 LEU cc_start: 0.8693 (mt) cc_final: 0.8477 (mt) REVERT: U 106 ASP cc_start: 0.8397 (m-30) cc_final: 0.7851 (m-30) REVERT: U 126 LEU cc_start: 0.8544 (tp) cc_final: 0.8237 (tp) REVERT: U 129 ARG cc_start: 0.8026 (tpt90) cc_final: 0.7342 (tpt90) REVERT: V 59 LYS cc_start: 0.8871 (tttm) cc_final: 0.8537 (tttm) REVERT: V 64 ASN cc_start: 0.8531 (m-40) cc_final: 0.8302 (m-40) REVERT: V 66 ILE cc_start: 0.8609 (OUTLIER) cc_final: 0.8389 (mp) REVERT: V 84 MET cc_start: 0.7916 (mmm) cc_final: 0.7407 (tpp) REVERT: W 42 ARG cc_start: 0.8053 (mtm110) cc_final: 0.7283 (mtm110) REVERT: W 52 ARG cc_start: 0.8166 (mtm-85) cc_final: 0.7459 (mtm-85) REVERT: W 53 ARG cc_start: 0.8346 (ttp-110) cc_final: 0.7981 (ttp-170) REVERT: W 55 GLN cc_start: 0.8095 (mt0) cc_final: 0.7866 (mt0) REVERT: W 63 ARG cc_start: 0.7362 (mmm-85) cc_final: 0.6580 (mmm-85) REVERT: W 68 GLN cc_start: 0.8573 (tt0) cc_final: 0.8245 (tt0) REVERT: W 72 ARG cc_start: 0.8271 (mtm180) cc_final: 0.7678 (mtm180) REVERT: W 76 GLN cc_start: 0.8395 (pt0) cc_final: 0.8022 (pt0) REVERT: W 83 ARG cc_start: 0.7026 (mtp85) cc_final: 0.6506 (mtp180) REVERT: W 90 MET cc_start: 0.7366 (mmm) cc_final: 0.6838 (mmm) REVERT: W 108 ASN cc_start: 0.8553 (t0) cc_final: 0.8333 (t0) REVERT: X 55 ARG cc_start: 0.8264 (mtt90) cc_final: 0.8016 (mtt90) REVERT: X 58 LEU cc_start: 0.8544 (tp) cc_final: 0.7984 (tp) REVERT: X 61 PHE cc_start: 0.8671 (t80) cc_final: 0.8309 (t80) REVERT: X 62 LEU cc_start: 0.8647 (mt) cc_final: 0.8043 (mt) REVERT: X 67 ARG cc_start: 0.8432 (ttm110) cc_final: 0.7908 (ttm110) REVERT: X 72 TYR cc_start: 0.8631 (m-80) cc_final: 0.8307 (m-80) REVERT: X 84 MET cc_start: 0.8024 (tpt) cc_final: 0.7552 (tpt) REVERT: X 88 TYR cc_start: 0.8341 (m-10) cc_final: 0.7911 (m-10) outliers start: 120 outliers final: 94 residues processed: 1639 average time/residue: 0.2703 time to fit residues: 700.1851 Evaluate side-chains 1702 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 1593 time to evaluate : 1.016 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 724 SER Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 849 MET Chi-restraints excluded: chain A residue 860 ARG Chi-restraints excluded: chain A residue 1885 TYR Chi-restraints excluded: chain A residue 1894 LYS Chi-restraints excluded: chain A residue 1907 LEU Chi-restraints excluded: chain A residue 1908 SER Chi-restraints excluded: chain A residue 1909 GLU Chi-restraints excluded: chain A residue 1952 THR Chi-restraints excluded: chain A residue 2056 LYS Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2102 MET Chi-restraints excluded: chain A residue 2117 SER Chi-restraints excluded: chain A residue 2127 LEU Chi-restraints excluded: chain A residue 2128 THR Chi-restraints excluded: chain A residue 2141 ASN Chi-restraints excluded: chain B residue 180 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 191 GLU Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 199 THR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 335 SER Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 111 ARG Chi-restraints excluded: chain D residue 144 HIS Chi-restraints excluded: chain E residue 28 GLU Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 251 GLN Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 313 THR Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain F residue 46 MET Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 188 GLN Chi-restraints excluded: chain F residue 197 LYS Chi-restraints excluded: chain F residue 292 ILE Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 180 LEU Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 389 GLU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain H residue 88 MET Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 218 MET Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 328 THR Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 413 CYS Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain H residue 434 LEU Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 231 LYS Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 235 ILE Chi-restraints excluded: chain I residue 289 GLN Chi-restraints excluded: chain I residue 313 THR Chi-restraints excluded: chain I residue 321 SER Chi-restraints excluded: chain I residue 345 THR Chi-restraints excluded: chain I residue 422 LYS Chi-restraints excluded: chain I residue 433 ILE Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 275 GLN Chi-restraints excluded: chain J residue 295 VAL Chi-restraints excluded: chain J residue 419 THR Chi-restraints excluded: chain J residue 435 ASP Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain P residue 292 LEU Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain R residue 95 GLN Chi-restraints excluded: chain S residue 15 LYS Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain T residue 61 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain U residue 103 LEU Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain W residue 122 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 416 optimal weight: 2.9990 chunk 321 optimal weight: 0.3980 chunk 185 optimal weight: 0.7980 chunk 344 optimal weight: 0.9980 chunk 440 optimal weight: 0.7980 chunk 52 optimal weight: 0.0670 chunk 160 optimal weight: 0.9990 chunk 468 optimal weight: 5.9990 chunk 50 optimal weight: 1.9990 chunk 92 optimal weight: 0.5980 chunk 165 optimal weight: 2.9990 overall best weight: 0.5318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 780 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 892 ASN A2181 ASN B 215 HIS ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 118 GLN C 156 HIS C 387 HIS D 39 ASN E 335 ASN E 348 HIS ** F 302 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 254 GLN G 369 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 251 ASN ** H 453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 408 GLN I 420 ASN ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 251 ASN ** V 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 93 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3571 r_free = 0.3571 target = 0.120834 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.098586 restraints weight = 79862.625| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.101763 restraints weight = 35635.292| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.103801 restraints weight = 20017.448| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.105154 restraints weight = 13238.885| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3329 r_free = 0.3329 target = 0.106036 restraints weight = 9933.120| |-----------------------------------------------------------------------------| r_work (final): 0.3343 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7435 moved from start: 0.3531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 44474 Z= 0.135 Angle : 0.616 16.003 61121 Z= 0.322 Chirality : 0.043 0.280 6953 Planarity : 0.004 0.060 6933 Dihedral : 21.006 178.435 8098 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 2.48 % Allowed : 20.34 % 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: 1.69 (0.12), residues: 4725 helix: 2.03 (0.11), residues: 2385 sheet: 0.32 (0.20), residues: 681 loop : 0.23 (0.15), residues: 1659 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG A 736 TYR 0.033 0.002 TYR Q 57 PHE 0.037 0.001 PHE V 61 TRP 0.129 0.003 TRP A 786 HIS 0.043 0.001 HIS C 387 Details of bonding type rmsd/Z covalent geometry : bond 0.00279 / 0.14 (44466) covalent geometry : angle 0.61512 / 0.32 (61112) hydrogen bonds : bond 0.03800 / 2.57 ( 2167) hydrogen bonds : angle 3.80912 / 2.79 ( 5976) metal coordination : bond 0.01376 / 0.56 ( 8) metal coordination : angle 2.62677 / 1.28 ( 9) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9450 Ramachandran restraints generated. 4725 Oldfield, 0 Emsley, 4725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1713 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 1611 time to evaluate : 1.388 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: A 622 GLN cc_start: 0.8396 (mt0) cc_final: 0.7778 (mm-40) REVERT: A 632 MET cc_start: 0.7861 (mmm) cc_final: 0.7556 (mmm) REVERT: A 633 TYR cc_start: 0.8133 (t80) cc_final: 0.7914 (t80) REVERT: A 663 GLU cc_start: 0.6971 (mp0) cc_final: 0.6705 (mp0) REVERT: A 684 MET cc_start: 0.7016 (tpt) cc_final: 0.6473 (tpt) REVERT: A 698 TYR cc_start: 0.7848 (t80) cc_final: 0.7482 (t80) REVERT: A 716 ASN cc_start: 0.7601 (t0) cc_final: 0.7270 (t0) REVERT: A 733 GLN cc_start: 0.8481 (mm-40) cc_final: 0.8135 (mm-40) REVERT: A 738 LYS cc_start: 0.7639 (tptp) cc_final: 0.7423 (mmtp) REVERT: A 749 GLN cc_start: 0.8243 (pm20) cc_final: 0.7935 (pm20) REVERT: A 760 GLN cc_start: 0.8015 (mt0) cc_final: 0.7462 (mm-40) REVERT: A 770 ARG cc_start: 0.7724 (mtt180) cc_final: 0.7234 (mtm180) REVERT: A 789 MET cc_start: 0.7400 (mmp) cc_final: 0.6854 (mmt) REVERT: A 791 PHE cc_start: 0.8659 (t80) cc_final: 0.8126 (t80) REVERT: A 811 LEU cc_start: 0.8348 (mt) cc_final: 0.7897 (mt) REVERT: A 825 LEU cc_start: 0.9068 (tp) cc_final: 0.8829 (tt) REVERT: A 836 PHE cc_start: 0.7824 (m-80) cc_final: 0.7122 (m-10) REVERT: A 866 ARG cc_start: 0.7671 (mtt180) cc_final: 0.7469 (mtt-85) REVERT: A 868 LEU cc_start: 0.8101 (mp) cc_final: 0.7863 (mm) REVERT: A 872 PHE cc_start: 0.8208 (m-10) cc_final: 0.8002 (m-10) REVERT: A 898 ARG cc_start: 0.8293 (mtp180) cc_final: 0.7797 (mtp85) REVERT: A 902 ASN cc_start: 0.7496 (m-40) cc_final: 0.7066 (m110) REVERT: A 931 ARG cc_start: 0.7615 (mtt90) cc_final: 0.7314 (mtt90) REVERT: A 952 GLU cc_start: 0.7955 (mm-30) cc_final: 0.7589 (mm-30) REVERT: A 966 ARG cc_start: 0.7420 (mtp85) cc_final: 0.7199 (mtp85) REVERT: A 979 THR cc_start: 0.8640 (p) cc_final: 0.8437 (p) REVERT: A 992 MET cc_start: 0.4949 (mmp) cc_final: 0.4012 (mmm) REVERT: A 1884 PHE cc_start: 0.6809 (m-10) cc_final: 0.6490 (m-10) REVERT: A 1893 ARG cc_start: 0.7447 (mtt180) cc_final: 0.7236 (mtt90) REVERT: A 1894 LYS cc_start: 0.7687 (OUTLIER) cc_final: 0.7228 (ptpp) REVERT: A 1902 GLU cc_start: 0.7514 (tp30) cc_final: 0.7070 (tp30) REVERT: A 1921 GLU cc_start: 0.7628 (mp0) cc_final: 0.7325 (mp0) REVERT: A 1948 PHE cc_start: 0.8786 (t80) cc_final: 0.8464 (t80) REVERT: A 1964 GLN cc_start: 0.8436 (mt0) cc_final: 0.7589 (mt0) REVERT: A 1973 ILE cc_start: 0.8146 (mt) cc_final: 0.7706 (mt) REVERT: A 1974 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7279 (mm-30) REVERT: A 1975 ARG cc_start: 0.7637 (mtt-85) cc_final: 0.7396 (mtt-85) REVERT: A 1984 GLU cc_start: 0.7544 (tp30) cc_final: 0.7083 (tp30) REVERT: A 2001 PRO cc_start: 0.8576 (Cg_exo) cc_final: 0.8299 (Cg_endo) REVERT: A 2014 LEU cc_start: 0.8083 (mt) cc_final: 0.7651 (mm) REVERT: A 2017 ARG cc_start: 0.8629 (mtt-85) cc_final: 0.8277 (mtt180) REVERT: A 2022 HIS cc_start: 0.6967 (t70) cc_final: 0.6264 (t70) REVERT: A 2034 ASP cc_start: 0.7152 (t0) cc_final: 0.6870 (t70) REVERT: A 2036 ARG cc_start: 0.8424 (ttp80) cc_final: 0.7957 (ptt90) REVERT: A 2044 LYS cc_start: 0.8336 (mttm) cc_final: 0.8099 (mmtp) REVERT: A 2058 GLU cc_start: 0.7519 (mt-10) cc_final: 0.7228 (mt-10) REVERT: A 2078 PHE cc_start: 0.8335 (t80) cc_final: 0.8068 (t80) REVERT: A 2097 GLN cc_start: 0.7874 (mp10) cc_final: 0.7671 (mp10) REVERT: A 2114 PHE cc_start: 0.7763 (t80) cc_final: 0.7499 (t80) REVERT: A 2116 LEU cc_start: 0.7846 (tp) cc_final: 0.7625 (mt) REVERT: A 2131 ASP cc_start: 0.7790 (p0) cc_final: 0.7510 (p0) REVERT: A 2147 GLN cc_start: 0.7609 (tp40) cc_final: 0.7180 (tp-100) REVERT: A 2149 GLN cc_start: 0.8229 (mt0) cc_final: 0.7832 (pt0) REVERT: A 2154 ARG cc_start: 0.7278 (ptp90) cc_final: 0.6936 (ptp-170) REVERT: A 2178 LYS cc_start: 0.8004 (ttmt) cc_final: 0.6728 (tppp) REVERT: A 2179 LYS cc_start: 0.8435 (tppp) cc_final: 0.8079 (tppp) REVERT: A 2181 ASN cc_start: 0.8137 (m-40) cc_final: 0.7927 (p0) REVERT: A 2182 GLN cc_start: 0.8170 (mt0) cc_final: 0.7850 (mt0) REVERT: B 185 ARG cc_start: 0.7607 (mtp85) cc_final: 0.7377 (mtp85) REVERT: C 7 ASP cc_start: 0.7973 (m-30) cc_final: 0.7595 (m-30) REVERT: C 12 ASN cc_start: 0.7132 (m-40) cc_final: 0.6813 (m-40) REVERT: C 56 TYR cc_start: 0.7907 (m-80) cc_final: 0.7300 (m-80) REVERT: C 62 LYS cc_start: 0.8582 (ttmt) cc_final: 0.8356 (ttpp) REVERT: C 71 GLN cc_start: 0.7792 (tp40) cc_final: 0.7255 (tp40) REVERT: C 134 ARG cc_start: 0.7584 (tpt-90) cc_final: 0.7087 (tpt-90) REVERT: C 145 CYS cc_start: 0.7002 (p) cc_final: 0.6464 (p) REVERT: C 149 ASP cc_start: 0.7072 (t0) cc_final: 0.6578 (p0) REVERT: C 156 HIS cc_start: 0.8289 (m90) cc_final: 0.7801 (m-70) REVERT: C 167 LYS cc_start: 0.8320 (mttt) cc_final: 0.8118 (mppt) REVERT: C 168 GLU cc_start: 0.7909 (pm20) cc_final: 0.7666 (pm20) REVERT: C 178 LYS cc_start: 0.8285 (ttpp) cc_final: 0.8073 (ttpp) REVERT: C 184 LEU cc_start: 0.8529 (tp) cc_final: 0.8105 (tt) REVERT: C 207 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7647 (mt-10) REVERT: C 221 ASP cc_start: 0.7856 (m-30) cc_final: 0.7281 (t0) REVERT: C 225 LEU cc_start: 0.8155 (mt) cc_final: 0.7824 (mt) REVERT: C 279 GLU cc_start: 0.7250 (tp30) cc_final: 0.6744 (tp30) REVERT: C 281 LEU cc_start: 0.8813 (mt) cc_final: 0.8559 (mm) REVERT: C 292 MET cc_start: 0.7265 (OUTLIER) cc_final: 0.6784 (ptm) REVERT: C 296 GLU cc_start: 0.7520 (mm-30) cc_final: 0.6753 (tp30) REVERT: C 302 ILE cc_start: 0.8414 (mt) cc_final: 0.8082 (tt) REVERT: C 332 ARG cc_start: 0.7967 (tpt-90) cc_final: 0.7294 (tpp80) REVERT: C 336 GLU cc_start: 0.7829 (mm-30) cc_final: 0.7440 (mm-30) REVERT: C 358 TYR cc_start: 0.7677 (t80) cc_final: 0.7136 (t80) REVERT: C 361 GLU cc_start: 0.7808 (mm-30) cc_final: 0.7441 (mm-30) REVERT: C 368 GLU cc_start: 0.7812 (tp30) cc_final: 0.7443 (tp30) REVERT: D 145 GLN cc_start: 0.8175 (mt0) cc_final: 0.7824 (mt0) REVERT: E 17 SER cc_start: 0.8112 (m) cc_final: 0.7556 (t) REVERT: E 34 GLN cc_start: 0.8250 (tp40) cc_final: 0.7918 (tp40) REVERT: E 54 GLU cc_start: 0.7616 (mt-10) cc_final: 0.7305 (mm-30) REVERT: E 60 LYS cc_start: 0.8084 (mtpp) cc_final: 0.7633 (ttmm) REVERT: E 61 MET cc_start: 0.7434 (mmm) cc_final: 0.7070 (mmm) REVERT: E 85 GLN cc_start: 0.8225 (mm-40) cc_final: 0.7726 (mt0) REVERT: E 113 MET cc_start: 0.7607 (tpt) cc_final: 0.7297 (tpp) REVERT: E 158 ILE cc_start: 0.8668 (mt) cc_final: 0.8185 (tp) REVERT: E 168 LYS cc_start: 0.8161 (ttmt) cc_final: 0.7622 (ttmt) REVERT: E 171 LYS cc_start: 0.7813 (tptt) cc_final: 0.7489 (tptt) REVERT: E 178 GLU cc_start: 0.6966 (tm-30) cc_final: 0.5991 (tm-30) REVERT: E 179 SER cc_start: 0.8114 (m) cc_final: 0.7712 (p) REVERT: E 182 LYS cc_start: 0.7477 (mtmt) cc_final: 0.6991 (mtmt) REVERT: E 201 LYS cc_start: 0.8030 (tptm) cc_final: 0.7606 (tptm) REVERT: E 205 ARG cc_start: 0.7458 (mmm160) cc_final: 0.6995 (tpt170) REVERT: E 219 GLU cc_start: 0.7334 (pt0) cc_final: 0.7077 (pt0) REVERT: E 221 VAL cc_start: 0.8588 (t) cc_final: 0.8185 (m) REVERT: E 230 LYS cc_start: 0.8336 (mttt) cc_final: 0.7679 (mttm) REVERT: E 244 ASP cc_start: 0.7412 (m-30) cc_final: 0.7050 (m-30) REVERT: E 255 ASP cc_start: 0.7372 (p0) cc_final: 0.7074 (p0) REVERT: E 260 MET cc_start: 0.7490 (mmm) cc_final: 0.7214 (mmm) REVERT: E 265 LYS cc_start: 0.7762 (mtmm) cc_final: 0.7452 (mtmm) REVERT: E 281 LYS cc_start: 0.7961 (mttt) cc_final: 0.7508 (ttmm) REVERT: E 284 ASN cc_start: 0.7746 (m-40) cc_final: 0.6721 (t0) REVERT: E 285 LYS cc_start: 0.8099 (ttmm) cc_final: 0.7768 (ttmm) REVERT: E 286 TYR cc_start: 0.8112 (m-80) cc_final: 0.7832 (m-10) REVERT: E 288 ASP cc_start: 0.7589 (m-30) cc_final: 0.7279 (m-30) REVERT: E 331 SER cc_start: 0.8599 (t) cc_final: 0.8096 (p) REVERT: E 337 VAL cc_start: 0.8351 (t) cc_final: 0.8058 (m) REVERT: E 371 MET cc_start: 0.8273 (mtt) cc_final: 0.7794 (mtp) REVERT: E 388 GLU cc_start: 0.7492 (tp30) cc_final: 0.6705 (tp30) REVERT: E 392 ASN cc_start: 0.8221 (m-40) cc_final: 0.7883 (m110) REVERT: E 439 ASP cc_start: 0.7929 (p0) cc_final: 0.7504 (p0) REVERT: E 441 LYS cc_start: 0.8201 (mttt) cc_final: 0.7780 (mttt) REVERT: F 38 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7440 (mm-30) REVERT: F 117 GLU cc_start: 0.7540 (tp30) cc_final: 0.7174 (tp30) REVERT: F 139 GLU cc_start: 0.7039 (tt0) cc_final: 0.6750 (tt0) REVERT: F 147 ILE cc_start: 0.7466 (mm) cc_final: 0.6973 (tp) REVERT: F 160 LYS cc_start: 0.7762 (ttpt) cc_final: 0.7216 (ttpt) REVERT: F 162 THR cc_start: 0.8018 (m) cc_final: 0.7373 (p) REVERT: F 164 LYS cc_start: 0.7646 (tttt) cc_final: 0.7425 (tttt) REVERT: F 167 GLU cc_start: 0.7700 (mt-10) cc_final: 0.7298 (mp0) REVERT: F 171 ILE cc_start: 0.8122 (mp) cc_final: 0.7791 (pt) REVERT: F 174 LEU cc_start: 0.8409 (mm) cc_final: 0.8064 (mp) REVERT: F 191 ASP cc_start: 0.7621 (m-30) cc_final: 0.7257 (m-30) REVERT: F 192 VAL cc_start: 0.8178 (t) cc_final: 0.7748 (m) REVERT: F 233 GLN cc_start: 0.8611 (tt0) cc_final: 0.8366 (tt0) REVERT: F 238 VAL cc_start: 0.8626 (t) cc_final: 0.8267 (p) REVERT: F 248 ASP cc_start: 0.7459 (m-30) cc_final: 0.7112 (m-30) REVERT: F 264 ASP cc_start: 0.7546 (t0) cc_final: 0.7260 (t0) REVERT: F 282 GLU cc_start: 0.7613 (mt-10) cc_final: 0.7017 (mt-10) REVERT: F 286 GLU cc_start: 0.7330 (mt-10) cc_final: 0.6965 (mt-10) REVERT: F 292 ILE cc_start: 0.8606 (OUTLIER) cc_final: 0.8315 (mt) REVERT: F 300 GLU cc_start: 0.7821 (mt-10) cc_final: 0.7528 (mt-10) REVERT: F 334 ARG cc_start: 0.7340 (ttm-80) cc_final: 0.7085 (ttm-80) REVERT: F 358 SER cc_start: 0.8864 (m) cc_final: 0.8376 (p) REVERT: F 368 LYS cc_start: 0.8391 (ttmt) cc_final: 0.8043 (ttmm) REVERT: F 378 GLU cc_start: 0.7630 (tp30) cc_final: 0.7254 (tp30) REVERT: F 404 GLN cc_start: 0.8108 (mt0) cc_final: 0.7744 (mt0) REVERT: F 419 THR cc_start: 0.8348 (p) cc_final: 0.7852 (t) REVERT: F 420 GLU cc_start: 0.7595 (tt0) cc_final: 0.7186 (tt0) REVERT: F 422 GLN cc_start: 0.7253 (mm-40) cc_final: 0.6986 (mm110) REVERT: F 427 LYS cc_start: 0.7912 (mmtt) cc_final: 0.7555 (mmtt) REVERT: G 13 GLN cc_start: 0.6967 (tm-30) cc_final: 0.6620 (tm-30) REVERT: G 22 LYS cc_start: 0.8432 (mmtm) cc_final: 0.8066 (mmtt) REVERT: G 34 GLN cc_start: 0.8303 (tm-30) cc_final: 0.7954 (tm-30) REVERT: G 37 SER cc_start: 0.8769 (m) cc_final: 0.7955 (t) REVERT: G 60 LYS cc_start: 0.8436 (ptmt) cc_final: 0.8144 (ptmt) REVERT: G 61 MET cc_start: 0.8131 (mmm) cc_final: 0.7697 (mmm) REVERT: G 86 GLU cc_start: 0.7976 (tp30) cc_final: 0.7724 (tp30) REVERT: G 87 LEU cc_start: 0.8532 (mt) cc_final: 0.8270 (mm) REVERT: G 96 MET cc_start: 0.7324 (ttt) cc_final: 0.6982 (ttp) REVERT: G 102 TYR cc_start: 0.7717 (m-80) cc_final: 0.7362 (m-80) REVERT: G 113 MET cc_start: 0.7747 (tpp) cc_final: 0.7526 (tpp) REVERT: G 114 GLU cc_start: 0.7293 (mt-10) cc_final: 0.6935 (mt-10) REVERT: G 126 GLU cc_start: 0.7365 (mt-10) cc_final: 0.6762 (mt-10) REVERT: G 129 GLU cc_start: 0.7272 (tt0) cc_final: 0.6987 (tt0) REVERT: G 132 GLU cc_start: 0.7139 (mt-10) cc_final: 0.6712 (mt-10) REVERT: G 137 GLU cc_start: 0.7769 (tt0) cc_final: 0.6820 (pp20) REVERT: G 142 GLU cc_start: 0.7170 (mt-10) cc_final: 0.6780 (mt-10) REVERT: G 155 SER cc_start: 0.7767 (p) cc_final: 0.7516 (t) REVERT: G 161 LEU cc_start: 0.7961 (mt) cc_final: 0.7713 (mm) REVERT: G 162 LYS cc_start: 0.8090 (ttmt) cc_final: 0.7659 (ttpp) REVERT: G 165 LYS cc_start: 0.8018 (pttp) cc_final: 0.7557 (pptt) REVERT: G 173 ASP cc_start: 0.8136 (t70) cc_final: 0.7740 (t70) REVERT: G 183 GLU cc_start: 0.7860 (mm-30) cc_final: 0.7660 (mm-30) REVERT: G 201 LYS cc_start: 0.7727 (mmtm) cc_final: 0.7297 (mmtm) REVERT: G 207 ASP cc_start: 0.7745 (p0) cc_final: 0.7262 (p0) REVERT: G 221 VAL cc_start: 0.8147 (m) cc_final: 0.7429 (p) REVERT: G 225 LYS cc_start: 0.8221 (mmpt) cc_final: 0.7962 (mmpt) REVERT: G 227 ASP cc_start: 0.7604 (t0) cc_final: 0.7264 (t0) REVERT: G 229 HIS cc_start: 0.7897 (t70) cc_final: 0.7598 (t70) REVERT: G 230 LYS cc_start: 0.7752 (mmmt) cc_final: 0.7356 (mttm) REVERT: G 242 ASP cc_start: 0.7081 (m-30) cc_final: 0.6598 (m-30) REVERT: G 247 ASN cc_start: 0.8354 (m-40) cc_final: 0.8050 (m110) REVERT: G 265 LYS cc_start: 0.8418 (ttpt) cc_final: 0.8155 (ttpp) REVERT: G 281 LYS cc_start: 0.8262 (mtpp) cc_final: 0.7811 (ttmm) REVERT: G 286 TYR cc_start: 0.8648 (m-10) cc_final: 0.8250 (m-80) REVERT: G 302 ASP cc_start: 0.7824 (t0) cc_final: 0.7593 (m-30) REVERT: G 306 MET cc_start: 0.8284 (mmm) cc_final: 0.7859 (mmp) REVERT: G 344 ILE cc_start: 0.8481 (mm) cc_final: 0.8253 (mt) REVERT: G 346 SER cc_start: 0.8060 (m) cc_final: 0.7376 (p) REVERT: G 356 ASP cc_start: 0.7612 (t0) cc_final: 0.7068 (t0) REVERT: G 370 GLU cc_start: 0.8084 (mt-10) cc_final: 0.7607 (mt-10) REVERT: G 389 GLU cc_start: 0.7688 (OUTLIER) cc_final: 0.7392 (pt0) REVERT: G 392 ASN cc_start: 0.8513 (m-40) cc_final: 0.7946 (m-40) REVERT: G 418 LYS cc_start: 0.8527 (ttpt) cc_final: 0.8264 (mtpp) REVERT: G 420 ASN cc_start: 0.7847 (t0) cc_final: 0.7524 (t0) REVERT: G 426 GLU cc_start: 0.7456 (mm-30) cc_final: 0.7046 (mm-30) REVERT: G 431 GLU cc_start: 0.7735 (mt-10) cc_final: 0.7211 (mt-10) REVERT: G 432 GLU cc_start: 0.7433 (tt0) cc_final: 0.7030 (tt0) REVERT: G 435 GLU cc_start: 0.7764 (mt-10) cc_final: 0.7508 (mt-10) REVERT: G 441 LYS cc_start: 0.8321 (mttt) cc_final: 0.7923 (mtpp) REVERT: G 445 LYS cc_start: 0.7723 (mttm) cc_final: 0.7372 (tttm) REVERT: G 446 ILE cc_start: 0.8237 (mt) cc_final: 0.7922 (mm) REVERT: G 455 MET cc_start: 0.3839 (mmm) cc_final: 0.3605 (mmm) REVERT: H 22 ILE cc_start: 0.8313 (mt) cc_final: 0.7983 (mm) REVERT: H 38 GLU cc_start: 0.7908 (mm-30) cc_final: 0.7640 (mm-30) REVERT: H 47 VAL cc_start: 0.8058 (OUTLIER) cc_final: 0.7704 (p) REVERT: H 67 LYS cc_start: 0.8367 (mttt) cc_final: 0.7866 (mttt) REVERT: H 92 GLN cc_start: 0.8396 (mm-40) cc_final: 0.8027 (mm-40) REVERT: H 125 ARG cc_start: 0.7546 (mtm-85) cc_final: 0.7214 (mmm-85) REVERT: H 133 GLU cc_start: 0.7284 (tt0) cc_final: 0.6903 (tt0) REVERT: H 142 VAL cc_start: 0.8596 (t) cc_final: 0.8179 (m) REVERT: H 146 GLN cc_start: 0.7387 (pt0) cc_final: 0.6195 (pt0) REVERT: H 160 LYS cc_start: 0.8166 (mttt) cc_final: 0.7169 (mttt) REVERT: H 167 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7713 (mt-10) REVERT: H 168 MET cc_start: 0.7291 (ttm) cc_final: 0.6946 (ttm) REVERT: H 169 GLU cc_start: 0.7436 (tt0) cc_final: 0.6820 (tt0) REVERT: H 178 MET cc_start: 0.8148 (tpp) cc_final: 0.7351 (tpp) REVERT: H 182 LEU cc_start: 0.8846 (mt) cc_final: 0.8259 (mt) REVERT: H 186 LYS cc_start: 0.8463 (ttpt) cc_final: 0.8047 (mtpt) REVERT: H 202 ILE cc_start: 0.7933 (mt) cc_final: 0.7487 (pt) REVERT: H 204 LYS cc_start: 0.8318 (mtpt) cc_final: 0.8067 (mtpt) REVERT: H 211 ARG cc_start: 0.7602 (ttt180) cc_final: 0.7009 (ttm-80) REVERT: H 221 GLN cc_start: 0.7673 (mt0) cc_final: 0.7417 (mt0) REVERT: H 232 LEU cc_start: 0.8047 (OUTLIER) cc_final: 0.7722 (tp) REVERT: H 238 VAL cc_start: 0.8203 (t) cc_final: 0.7900 (p) REVERT: H 255 GLN cc_start: 0.7934 (mm110) cc_final: 0.7576 (mm110) REVERT: H 268 ILE cc_start: 0.8603 (mp) cc_final: 0.8267 (mm) REVERT: H 279 LYS cc_start: 0.8359 (tppt) cc_final: 0.7739 (mmmm) REVERT: H 288 LYS cc_start: 0.8300 (mtmt) cc_final: 0.7978 (mtmm) REVERT: H 332 ILE cc_start: 0.8681 (mt) cc_final: 0.8219 (tt) REVERT: H 348 ILE cc_start: 0.8218 (tp) cc_final: 0.7444 (mp) REVERT: H 349 ASP cc_start: 0.7341 (p0) cc_final: 0.7014 (p0) REVERT: H 352 ASP cc_start: 0.7541 (m-30) cc_final: 0.7065 (m-30) REVERT: H 358 SER cc_start: 0.8801 (m) cc_final: 0.8370 (p) REVERT: H 365 LYS cc_start: 0.8266 (mtpt) cc_final: 0.7849 (mtpt) REVERT: H 366 ASP cc_start: 0.7469 (m-30) cc_final: 0.6995 (m-30) REVERT: H 368 LYS cc_start: 0.8690 (ttmt) cc_final: 0.8356 (tttt) REVERT: H 369 GLN cc_start: 0.7938 (OUTLIER) cc_final: 0.7307 (mp10) REVERT: H 396 GLU cc_start: 0.7255 (mt-10) cc_final: 0.6975 (mp0) REVERT: H 404 GLN cc_start: 0.8152 (mt0) cc_final: 0.7871 (mt0) REVERT: H 417 LYS cc_start: 0.8570 (mtmt) cc_final: 0.8230 (mtmt) REVERT: I 19 SER cc_start: 0.8667 (m) cc_final: 0.7942 (p) REVERT: I 22 LYS cc_start: 0.8769 (mmtt) cc_final: 0.8519 (mmmt) REVERT: I 34 GLN cc_start: 0.8046 (tm-30) cc_final: 0.7740 (tm-30) REVERT: I 40 VAL cc_start: 0.8237 (t) cc_final: 0.8000 (m) REVERT: I 42 GLN cc_start: 0.8247 (mm110) cc_final: 0.8009 (mm-40) REVERT: I 43 GLU cc_start: 0.7686 (mp0) cc_final: 0.6833 (mp0) REVERT: I 44 ASN cc_start: 0.7927 (t0) cc_final: 0.7498 (t0) REVERT: I 47 GLU cc_start: 0.7455 (mt-10) cc_final: 0.6994 (mt-10) REVERT: I 87 LEU cc_start: 0.8360 (mt) cc_final: 0.8114 (mm) REVERT: I 90 LYS cc_start: 0.8086 (pttt) cc_final: 0.7747 (pttt) REVERT: I 110 GLU cc_start: 0.7983 (tp30) cc_final: 0.7306 (tp30) REVERT: I 114 GLU cc_start: 0.7487 (mt-10) cc_final: 0.6810 (mt-10) REVERT: I 124 ILE cc_start: 0.8679 (mt) cc_final: 0.8321 (tp) REVERT: I 132 GLU cc_start: 0.7188 (tt0) cc_final: 0.6894 (tt0) REVERT: I 137 GLU cc_start: 0.7355 (tt0) cc_final: 0.6988 (tt0) REVERT: I 138 LEU cc_start: 0.8426 (tp) cc_final: 0.8150 (tt) REVERT: I 142 GLU cc_start: 0.6643 (tp30) cc_final: 0.6126 (tp30) REVERT: I 179 SER cc_start: 0.8284 (m) cc_final: 0.7850 (t) REVERT: I 184 ARG cc_start: 0.7384 (mtt180) cc_final: 0.7054 (mtt180) REVERT: I 201 LYS cc_start: 0.8098 (ttmt) cc_final: 0.7372 (ttmt) REVERT: I 216 GLU cc_start: 0.7364 (tt0) cc_final: 0.6846 (tt0) REVERT: I 219 GLU cc_start: 0.7471 (tp30) cc_final: 0.6929 (tp30) REVERT: I 221 VAL cc_start: 0.8392 (OUTLIER) cc_final: 0.7962 (m) REVERT: I 230 LYS cc_start: 0.8127 (mttp) cc_final: 0.7684 (mttp) REVERT: I 256 ILE cc_start: 0.8486 (tp) cc_final: 0.8199 (tp) REVERT: I 260 MET cc_start: 0.7435 (mtp) cc_final: 0.7144 (mtp) REVERT: I 268 LYS cc_start: 0.8200 (mtmt) cc_final: 0.7645 (mtmm) REVERT: I 274 LYS cc_start: 0.8311 (tptt) cc_final: 0.7920 (tptt) REVERT: I 337 VAL cc_start: 0.8321 (m) cc_final: 0.8013 (p) REVERT: I 353 ASP cc_start: 0.7364 (m-30) cc_final: 0.6985 (m-30) REVERT: I 362 ARG cc_start: 0.8178 (ttp80) cc_final: 0.7806 (ttp80) REVERT: I 370 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7644 (mt-10) REVERT: I 404 ARG cc_start: 0.7792 (ttm110) cc_final: 0.7444 (ttm110) REVERT: I 415 LEU cc_start: 0.8007 (mt) cc_final: 0.7710 (mm) REVERT: I 419 ILE cc_start: 0.8757 (mt) cc_final: 0.8524 (mm) REVERT: I 425 ILE cc_start: 0.8377 (mt) cc_final: 0.8161 (mm) REVERT: I 427 LYS cc_start: 0.8467 (tttt) cc_final: 0.8240 (tttt) REVERT: I 428 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7408 (pp20) REVERT: I 432 GLU cc_start: 0.7470 (tt0) cc_final: 0.7186 (tt0) REVERT: I 434 SER cc_start: 0.8468 (m) cc_final: 0.8000 (p) REVERT: I 435 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7400 (mm-30) REVERT: J 18 ARG cc_start: 0.7661 (mtp85) cc_final: 0.7162 (mtm110) REVERT: J 22 ILE cc_start: 0.8355 (mt) cc_final: 0.7585 (mm) REVERT: J 38 GLU cc_start: 0.7853 (mm-30) cc_final: 0.7386 (mm-30) REVERT: J 49 GLN cc_start: 0.7698 (mm-40) cc_final: 0.7394 (mm-40) REVERT: J 83 LYS cc_start: 0.8255 (mtmm) cc_final: 0.7945 (mtmm) REVERT: J 98 THR cc_start: 0.8111 (m) cc_final: 0.7855 (t) REVERT: J 115 LYS cc_start: 0.8008 (mtmt) cc_final: 0.7661 (mtmm) REVERT: J 117 GLU cc_start: 0.7534 (tp30) cc_final: 0.7163 (mm-30) REVERT: J 129 VAL cc_start: 0.8559 (t) cc_final: 0.8128 (m) REVERT: J 132 LYS cc_start: 0.8202 (mttp) cc_final: 0.7880 (mttp) REVERT: J 133 GLU cc_start: 0.7399 (pt0) cc_final: 0.7144 (pt0) REVERT: J 139 GLU cc_start: 0.6755 (tt0) cc_final: 0.6388 (tt0) REVERT: J 146 GLN cc_start: 0.6496 (mp10) cc_final: 0.5870 (mp10) REVERT: J 160 LYS cc_start: 0.7508 (mmtm) cc_final: 0.6654 (mmtm) REVERT: J 168 MET cc_start: 0.7395 (tmm) cc_final: 0.7037 (ppp) REVERT: J 169 GLU cc_start: 0.6920 (tm-30) cc_final: 0.6297 (tm-30) REVERT: J 171 ILE cc_start: 0.8334 (tt) cc_final: 0.7909 (tp) REVERT: J 194 THR cc_start: 0.7808 (t) cc_final: 0.7456 (p) REVERT: J 205 LEU cc_start: 0.8539 (mt) cc_final: 0.8196 (mt) REVERT: J 225 VAL cc_start: 0.8115 (t) cc_final: 0.7823 (m) REVERT: J 234 LYS cc_start: 0.8316 (mtpt) cc_final: 0.7853 (mtpp) REVERT: J 274 GLU cc_start: 0.7243 (mm-30) cc_final: 0.6771 (mm-30) REVERT: J 299 ASP cc_start: 0.7263 (t0) cc_final: 0.6484 (t0) REVERT: J 300 GLU cc_start: 0.7232 (mp0) cc_final: 0.6462 (mp0) REVERT: J 314 ARG cc_start: 0.6922 (mmt180) cc_final: 0.6529 (mmt180) REVERT: J 326 MET cc_start: 0.8309 (mtm) cc_final: 0.8059 (mtt) REVERT: J 352 ASP cc_start: 0.7696 (m-30) cc_final: 0.7204 (t0) REVERT: J 358 SER cc_start: 0.8913 (m) cc_final: 0.8463 (p) REVERT: J 365 LYS cc_start: 0.7483 (ttpp) cc_final: 0.7128 (ttpp) REVERT: J 366 ASP cc_start: 0.7654 (m-30) cc_final: 0.7149 (m-30) REVERT: J 376 GLU cc_start: 0.7578 (tt0) cc_final: 0.7283 (tt0) REVERT: J 389 VAL cc_start: 0.8353 (t) cc_final: 0.8056 (p) REVERT: J 395 LEU cc_start: 0.8852 (mt) cc_final: 0.8554 (mp) REVERT: J 414 ARG cc_start: 0.7630 (mtp-110) cc_final: 0.7212 (mtp-110) REVERT: J 415 LYS cc_start: 0.8638 (tptt) cc_final: 0.8389 (mmmt) REVERT: J 442 TYR cc_start: 0.7617 (m-80) cc_final: 0.7099 (m-80) REVERT: J 445 GLU cc_start: 0.7023 (tm-30) cc_final: 0.6535 (pp20) REVERT: J 446 TYR cc_start: 0.6384 (m-80) cc_final: 0.6028 (m-80) REVERT: Q 23 LEU cc_start: 0.7649 (mt) cc_final: 0.7329 (mt) REVERT: Q 29 ARG cc_start: 0.7965 (ttm170) cc_final: 0.7737 (ttm170) REVERT: Q 33 LEU cc_start: 0.8761 (mt) cc_final: 0.8529 (mt) REVERT: Q 50 TYR cc_start: 0.8031 (t80) cc_final: 0.7748 (t80) REVERT: Q 51 LEU cc_start: 0.8604 (tp) cc_final: 0.7995 (tp) REVERT: Q 55 LEU cc_start: 0.8621 (mt) cc_final: 0.8365 (mt) REVERT: Q 79 ILE cc_start: 0.7890 (pt) cc_final: 0.6906 (pt) REVERT: Q 82 HIS cc_start: 0.8071 (m170) cc_final: 0.7724 (m90) REVERT: Q 93 LEU cc_start: 0.8476 (mt) cc_final: 0.8175 (mt) REVERT: Q 94 ASN cc_start: 0.8032 (t0) cc_final: 0.7750 (t0) REVERT: Q 96 LEU cc_start: 0.8779 (tp) cc_final: 0.8497 (tp) REVERT: Q 97 LEU cc_start: 0.8691 (mt) cc_final: 0.8459 (mt) REVERT: Q 101 THR cc_start: 0.8906 (m) cc_final: 0.8522 (t) REVERT: R 42 TYR cc_start: 0.7674 (t80) cc_final: 0.7255 (t80) REVERT: R 62 MET cc_start: 0.8098 (mmm) cc_final: 0.7848 (mmm) REVERT: R 65 PHE cc_start: 0.8437 (t80) cc_final: 0.8125 (t80) REVERT: R 85 LYS cc_start: 0.8862 (mttp) cc_final: 0.8583 (mttp) REVERT: R 108 LYS cc_start: 0.8257 (ptpt) cc_final: 0.7913 (ptpt) REVERT: R 109 HIS cc_start: 0.7961 (m-70) cc_final: 0.7687 (m-70) REVERT: R 113 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7951 (mm-30) REVERT: R 120 LYS cc_start: 0.8913 (tttp) cc_final: 0.8356 (tttp) REVERT: S 29 ARG cc_start: 0.8248 (ttp-170) cc_final: 0.7995 (ttt180) REVERT: S 34 LEU cc_start: 0.8857 (mt) cc_final: 0.8504 (mt) REVERT: S 50 TYR cc_start: 0.7885 (t80) cc_final: 0.7035 (t80) REVERT: S 54 VAL cc_start: 0.9046 (t) cc_final: 0.8828 (m) REVERT: S 56 GLU cc_start: 0.8576 (tt0) cc_final: 0.8181 (tt0) REVERT: S 57 TYR cc_start: 0.8315 (t80) cc_final: 0.7967 (t80) REVERT: S 81 ARG cc_start: 0.8398 (tpt170) cc_final: 0.7394 (tpt170) REVERT: S 83 LEU cc_start: 0.8902 (mt) cc_final: 0.8550 (tt) REVERT: S 85 LEU cc_start: 0.8576 (mt) cc_final: 0.8153 (mt) REVERT: S 89 ASN cc_start: 0.8435 (m-40) cc_final: 0.8166 (m-40) REVERT: S 93 LEU cc_start: 0.8286 (OUTLIER) cc_final: 0.7981 (mp) REVERT: S 95 LYS cc_start: 0.8828 (ttmt) cc_final: 0.8451 (ttmt) REVERT: T 43 LYS cc_start: 0.8936 (mttt) cc_final: 0.8627 (mttt) REVERT: T 47 GLN cc_start: 0.8540 (tp40) cc_final: 0.8291 (tp40) REVERT: T 61 ILE cc_start: 0.8848 (OUTLIER) cc_final: 0.8414 (mt) REVERT: T 62 MET cc_start: 0.8386 (mmm) cc_final: 0.8066 (mmm) REVERT: T 63 ASN cc_start: 0.8533 (t0) cc_final: 0.8291 (t0) REVERT: T 64 SER cc_start: 0.8960 (t) cc_final: 0.8543 (p) REVERT: T 65 PHE cc_start: 0.8594 (t80) cc_final: 0.8350 (t80) REVERT: T 66 VAL cc_start: 0.8852 (t) cc_final: 0.8612 (p) REVERT: T 79 ARG cc_start: 0.7755 (mtm110) cc_final: 0.7400 (mtm110) REVERT: T 86 ARG cc_start: 0.7254 (mmt90) cc_final: 0.6760 (mmt90) REVERT: T 95 GLN cc_start: 0.8746 (tt0) cc_final: 0.8128 (tt0) REVERT: T 96 THR cc_start: 0.8947 (m) cc_final: 0.8706 (p) REVERT: T 101 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8227 (mm) REVERT: T 108 LYS cc_start: 0.8490 (mtmm) cc_final: 0.7955 (mtmm) REVERT: T 111 VAL cc_start: 0.8591 (t) cc_final: 0.8257 (p) REVERT: U 72 ARG cc_start: 0.8884 (ttm110) cc_final: 0.8395 (mtm-85) REVERT: U 90 MET cc_start: 0.7908 (mmm) cc_final: 0.7116 (mmm) REVERT: U 92 LEU cc_start: 0.8675 (mt) cc_final: 0.8445 (mt) REVERT: U 106 ASP cc_start: 0.8383 (m-30) cc_final: 0.7839 (m-30) REVERT: U 126 LEU cc_start: 0.8517 (tp) cc_final: 0.8206 (tp) REVERT: U 129 ARG cc_start: 0.7996 (tpt90) cc_final: 0.7299 (tpt90) REVERT: V 59 LYS cc_start: 0.8870 (tttm) cc_final: 0.8549 (tttm) REVERT: V 64 ASN cc_start: 0.8525 (m-40) cc_final: 0.8268 (m-40) REVERT: V 66 ILE cc_start: 0.8581 (OUTLIER) cc_final: 0.8352 (mp) REVERT: V 84 MET cc_start: 0.7907 (mmm) cc_final: 0.7385 (tpp) REVERT: W 42 ARG cc_start: 0.8060 (mtm110) cc_final: 0.7293 (mtm110) REVERT: W 52 ARG cc_start: 0.8158 (mtm-85) cc_final: 0.7453 (mtm-85) REVERT: W 53 ARG cc_start: 0.8315 (ttp-110) cc_final: 0.7941 (ttp-170) REVERT: W 55 GLN cc_start: 0.8081 (mt0) cc_final: 0.7859 (mt0) REVERT: W 63 ARG cc_start: 0.7326 (mmm-85) cc_final: 0.6571 (mmm-85) REVERT: W 68 GLN cc_start: 0.8556 (tt0) cc_final: 0.8242 (tt0) REVERT: W 72 ARG cc_start: 0.8261 (mtm180) cc_final: 0.7675 (mtm180) REVERT: W 76 GLN cc_start: 0.8382 (pt0) cc_final: 0.7998 (pt0) REVERT: W 83 ARG cc_start: 0.7007 (mtp85) cc_final: 0.6486 (mtp180) REVERT: W 90 MET cc_start: 0.7306 (mmm) cc_final: 0.6810 (mmm) REVERT: W 108 ASN cc_start: 0.8469 (t0) cc_final: 0.8261 (t0) REVERT: X 55 ARG cc_start: 0.8209 (mtt90) cc_final: 0.7990 (mtt90) REVERT: X 58 LEU cc_start: 0.8516 (tp) cc_final: 0.7945 (tp) REVERT: X 61 PHE cc_start: 0.8663 (t80) cc_final: 0.8303 (t80) REVERT: X 62 LEU cc_start: 0.8635 (mt) cc_final: 0.8029 (mt) REVERT: X 67 ARG cc_start: 0.8376 (ttm110) cc_final: 0.7843 (ttm110) REVERT: X 72 TYR cc_start: 0.8582 (m-80) cc_final: 0.8282 (m-80) REVERT: X 84 MET cc_start: 0.8009 (tpt) cc_final: 0.7534 (tpt) REVERT: X 88 TYR cc_start: 0.8322 (m-10) cc_final: 0.7878 (m-10) outliers start: 102 outliers final: 79 residues processed: 1641 average time/residue: 0.2464 time to fit residues: 638.6867 Evaluate side-chains 1688 residues out of total 4116 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 1596 time to evaluate : 1.424 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 660 LEU Chi-restraints excluded: chain A residue 724 SER Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 860 ARG Chi-restraints excluded: chain A residue 1885 TYR Chi-restraints excluded: chain A residue 1894 LYS Chi-restraints excluded: chain A residue 1907 LEU Chi-restraints excluded: chain A residue 1909 GLU Chi-restraints excluded: chain A residue 1952 THR Chi-restraints excluded: chain A residue 2073 ASP Chi-restraints excluded: chain A residue 2128 THR Chi-restraints excluded: chain B residue 180 GLU Chi-restraints excluded: chain B residue 191 GLU Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 199 THR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 292 MET Chi-restraints excluded: chain C residue 335 SER Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 20 ASP Chi-restraints excluded: chain D residue 111 ARG Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 251 GLN Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 313 THR Chi-restraints excluded: chain E residue 415 LEU Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain F residue 46 MET Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 188 GLN Chi-restraints excluded: chain F residue 197 LYS Chi-restraints excluded: chain F residue 292 ILE Chi-restraints excluded: chain F residue 305 ASP Chi-restraints excluded: chain F residue 365 LYS Chi-restraints excluded: chain F residue 411 LEU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 VAL Chi-restraints excluded: chain G residue 180 LEU Chi-restraints excluded: chain G residue 354 LEU Chi-restraints excluded: chain G residue 389 GLU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 424 SER Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 88 MET Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 231 GLU Chi-restraints excluded: chain H residue 232 LEU Chi-restraints excluded: chain H residue 290 GLU Chi-restraints excluded: chain H residue 354 LEU Chi-restraints excluded: chain H residue 369 GLN Chi-restraints excluded: chain H residue 429 VAL Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 197 SER Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 231 LYS Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 235 ILE Chi-restraints excluded: chain I residue 289 GLN Chi-restraints excluded: chain I residue 345 THR Chi-restraints excluded: chain I residue 422 LYS Chi-restraints excluded: chain I residue 428 GLU Chi-restraints excluded: chain I residue 433 ILE Chi-restraints excluded: chain J residue 188 GLN Chi-restraints excluded: chain J residue 275 GLN Chi-restraints excluded: chain J residue 419 THR Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain R residue 95 GLN Chi-restraints excluded: chain S residue 93 LEU Chi-restraints excluded: chain T residue 61 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain U residue 100 LEU Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain W residue 122 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 493 random chunks: chunk 431 optimal weight: 1.9990 chunk 54 optimal weight: 0.9980 chunk 159 optimal weight: 1.9990 chunk 82 optimal weight: 2.9990 chunk 353 optimal weight: 0.5980 chunk 185 optimal weight: 0.6980 chunk 372 optimal weight: 0.9980 chunk 83 optimal weight: 3.9990 chunk 52 optimal weight: 0.0570 chunk 86 optimal weight: 5.9990 chunk 436 optimal weight: 2.9990 overall best weight: 0.6698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 780 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 790 HIS C 61 GLN C 85 GLN ** C 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 106 GLN C 387 HIS D 39 ASN E 335 ASN E 348 HIS ** F 302 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 251 ASN ** H 453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 408 GLN I 420 ASN ** J 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 275 GLN ** V 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 93 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.120809 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.098626 restraints weight = 79811.079| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.101785 restraints weight = 35772.342| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.103823 restraints weight = 20157.500| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3315 r_free = 0.3315 target = 0.105174 restraints weight = 13350.292| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3329 r_free = 0.3329 target = 0.106034 restraints weight = 10004.544| |-----------------------------------------------------------------------------| r_work (final): 0.3342 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7437 moved from start: 0.3632 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 44474 Z= 0.142 Angle : 0.615 11.052 61121 Z= 0.321 Chirality : 0.043 0.277 6953 Planarity : 0.004 0.060 6933 Dihedral : 20.973 178.249 8098 Min Nonbonded Distance : 1.909 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.80 % Favored : 98.20 % Rotamer: Outliers : 2.36 % Allowed : 20.55 % Favored : 77.09 % 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: 1.67 (0.12), residues: 4725 helix: 2.01 (0.11), residues: 2386 sheet: 0.31 (0.20), residues: 682 loop : 0.24 (0.15), residues: 1657 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG A 736 TYR 0.034 0.002 TYR A2040 PHE 0.037 0.001 PHE V 61 TRP 0.105 0.002 TRP A 786 HIS 0.028 0.001 HIS C 387 Details of bonding type rmsd/Z covalent geometry : bond 0.00294 / 0.14 (44466) covalent geometry : angle 0.61432 / 0.32 (61112) hydrogen bonds : bond 0.03786 / 2.57 ( 2167) hydrogen bonds : angle 3.80303 / 2.80 ( 5976) metal coordination : bond 0.01467 / 0.60 ( 8) metal coordination : angle 2.80482 / 1.37 ( 9) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12865.80 seconds wall clock time: 220 minutes 2.04 seconds (13202.04 seconds total)