Starting phenix.real_space_refine on Tue Sep 15 18:11:18 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9nfz_49378/09_2026/9nfz_49378.cif Found real_map, /net/cci-nas-00/data/ceres_data/9nfz_49378/09_2026/9nfz_49378.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/9nfz_49378/09_2026/9nfz_49378.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9nfz_49378/09_2026/9nfz_49378.map" model { file = "/net/cci-nas-00/data/ceres_data/9nfz_49378/09_2026/9nfz_49378.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9nfz_49378/09_2026/9nfz_49378.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= 0.031 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 240 5.49 5 Mg 5 5.21 5 S 178 5.16 5 C 25701 2.51 5 N 7477 2.21 5 O 8417 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.04s 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: 42020 Number of models: 1 Model: "" Number of chains: 29 Chain: "A" Number of atoms: 5767 Number of conformers: 1 Conformer: "" Number of residues, atoms: 703, 5767 Classifications: {'peptide': 703} Link IDs: {'PTRANS': 47, 'TRANS': 655} Chain breaks: 2 Chain: "B" Number of atoms: 1508 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1508 Classifications: {'peptide': 188} Link IDs: {'PTRANS': 14, 'TRANS': 173} Chain breaks: 4 Chain: "C" Number of atoms: 3226 Number of conformers: 1 Conformer: "" Number of residues, atoms: 396, 3226 Classifications: {'peptide': 396} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 378} Chain: "D" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 831 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 8, 'TRANS': 96} Chain breaks: 1 Chain: "E" Number of atoms: 3344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3344 Classifications: {'peptide': 433} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 416} Chain breaks: 1 Chain: "F" Number of atoms: 3395 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3395 Classifications: {'peptide': 438} Link IDs: {'PTRANS': 11, 'TRANS': 426} Chain: "G" Number of atoms: 3430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 445, 3430 Classifications: {'peptide': 445} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 427} Chain: "H" Number of atoms: 3361 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3361 Classifications: {'peptide': 432} Link IDs: {'PTRANS': 10, 'TRANS': 421} Chain breaks: 1 Chain: "I" Number of atoms: 3365 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3365 Classifications: {'peptide': 436} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 419} Chain breaks: 1 Chain: "J" Number of atoms: 3254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3254 Classifications: {'peptide': 418} Link IDs: {'PTRANS': 10, 'TRANS': 407} Chain breaks: 2 Chain: "Q" Number of atoms: 732 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 732 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "R" Number of atoms: 700 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 700 Classifications: {'peptide': 90} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 87} Chain: "S" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 800 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 5, 'TRANS': 98} Chain: "T" Number of atoms: 736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 736 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 91} Chain: "U" Number of atoms: 740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 740 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 2, 'TRANS': 87} Chain: "V" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "W" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 795 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "X" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "Y" Number of atoms: 2266 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 2266 Classifications: {'DNA': 111} Link IDs: {'rna3p': 110} Chain: "Z" Number of atoms: 2285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 2285 Classifications: {'DNA': 111} Link IDs: {'rna3p': 110} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 11135 SG CYS D 128 74.236 116.045 64.684 1.00 75.19 S ATOM 11154 SG CYS D 131 70.881 117.552 63.702 1.00 73.62 S ATOM 11294 SG CYS D 149 74.155 119.442 62.871 1.00 94.59 S ATOM 11057 SG CYS D 117 72.050 108.536 56.700 1.00 68.88 S ATOM 11075 SG CYS D 120 72.425 106.263 53.716 1.00 72.03 S ATOM 11192 SG CYS D 136 74.583 105.628 56.662 1.00 69.53 S ATOM 11223 SG CYS D 140 75.254 108.712 54.601 1.00 79.15 S Time building chain proxies: 8.38, per 1000 atoms: 0.20 Number of scatterers: 42020 At special positions: 0 Unit cell: (162.975, 186.55, 164, 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 240 15.00 Mg 5 11.99 O 8417 8.00 N 7477 7.00 C 25701 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: 4.78 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 131 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 149 " pdb="ZN ZN D 201 " - pdb=" SG CYS D 128 " pdb=" ZN D 202 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 120 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 136 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 117 " pdb="ZN ZN D 202 " - pdb=" SG CYS D 140 " Number of angles added : 9 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8808 Finding SS restraints... Secondary structure from input PDB file: 205 helices and 43 sheets defined 52.0% alpha, 10.7% beta 111 base pairs and 199 stacking pairs defined. Time for finding SS restraints: 4.79 Creating SS restraints... Processing helix chain 'A' and resid 619 through 635 Processing helix chain 'A' and resid 648 through 663 Processing helix chain 'A' and resid 675 through 690 removed outlier: 4.424A pdb=" N LEU A 680 " --> pdb=" O THR A 676 " (cutoff:3.500A) removed outlier: 4.602A 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 724 through 731 Processing helix chain 'A' and resid 731 through 738 removed outlier: 3.688A pdb=" N ARG A 737 " --> pdb=" O GLN A 733 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS A 738 " --> pdb=" O ALA A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 747 through 752 Processing helix chain 'A' and resid 756 through 764 removed outlier: 4.409A pdb=" N ASN A 764 " --> pdb=" O GLN A 760 " (cutoff:3.500A) Processing helix chain 'A' and resid 781 through 793 removed outlier: 3.895A pdb=" N LEU A 785 " --> pdb=" O SER A 781 " (cutoff:3.500A) Processing helix chain 'A' and resid 799 through 807 removed outlier: 3.690A 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: 3.920A pdb=" N ARG A 945 " --> pdb=" O ASP A 942 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 952 Processing helix chain 'A' and resid 956 through 962 Processing helix chain 'A' and resid 962 through 968 removed outlier: 3.902A pdb=" N ARG A 966 " --> pdb=" O THR A 962 " (cutoff:3.500A) Processing helix chain 'A' and resid 970 through 980 Processing helix chain 'A' and resid 1886 through 1911 Processing helix chain 'A' and resid 1919 through 1927 Processing helix chain 'A' and resid 1945 through 1950 Processing helix chain 'A' and resid 1952 through 1958 Processing helix chain 'A' and resid 1961 through 1969 Processing helix chain 'A' and resid 1969 through 1977 removed outlier: 3.531A pdb=" N ILE A1977 " --> pdb=" O ILE A1973 " (cutoff:3.500A) Processing helix chain 'A' and resid 1998 through 2015 Processing helix chain 'A' and resid 2016 through 2020 removed outlier: 3.519A 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: 4.299A 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: 3.768A pdb=" N GLN A2099 " --> pdb=" O VAL A2095 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ALA A2100 " --> pdb=" O GLU A2096 " (cutoff:3.500A) Processing helix chain 'A' and resid 2141 through 2154 removed outlier: 3.763A pdb=" N ASP A2145 " --> pdb=" O ASN A2141 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N CYS A2152 " --> pdb=" O ALA A2148 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2191 removed outlier: 3.986A pdb=" N ASN A2175 " --> pdb=" O THR A2171 " (cutoff:3.500A) Processing helix chain 'A' and resid 2197 through 2203 removed outlier: 3.887A pdb=" N PHE A2201 " --> pdb=" O THR A2197 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 6 Processing helix chain 'B' and resid 16 through 22 removed outlier: 4.148A pdb=" N GLU B 22 " --> pdb=" O SER B 18 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 202 Processing helix chain 'B' and resid 270 through 278 removed outlier: 3.508A 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: 3.744A pdb=" N GLN C 71 " --> pdb=" O ASN C 67 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 89 No H-bonds generated for 'chain 'C' and resid 87 through 89' Processing helix chain 'C' and resid 102 through 116 Processing helix chain 'C' and resid 127 through 139 Processing helix chain 'C' and resid 176 through 192 Processing helix chain 'C' and resid 198 through 210 Processing helix chain 'C' and resid 215 through 225 removed outlier: 3.521A pdb=" N LEU C 225 " --> pdb=" O ASP C 221 " (cutoff:3.500A) Processing helix chain 'C' and resid 251 through 255 Processing helix chain 'C' and resid 272 through 283 removed outlier: 3.692A pdb=" N VAL C 277 " --> pdb=" O GLU C 273 " (cutoff:3.500A) Proline residue: C 278 - end of helix removed outlier: 4.560A pdb=" N LEU C 281 " --> pdb=" O VAL C 277 " (cutoff:3.500A) removed outlier: 4.143A 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: 3.669A 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: 3.608A pdb=" N MET C 375 " --> pdb=" O ASP C 371 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 394 removed outlier: 4.171A pdb=" N GLU C 384 " --> pdb=" O GLU C 380 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N HIS C 387 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N SER C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N GLU C 391 " --> pdb=" O HIS C 387 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 35 removed outlier: 3.530A pdb=" N LEU D 35 " --> pdb=" O GLN D 31 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 92 Processing helix chain 'D' and resid 137 through 148 Processing helix chain 'E' and resid 42 through 59 removed outlier: 3.716A 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: 3.680A pdb=" N VAL E 101 " --> pdb=" O GLY E 98 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TYR E 102 " --> pdb=" O SER E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 119 Processing helix chain 'E' and resid 173 through 183 Processing helix chain 'E' and resid 208 through 210 No H-bonds generated for 'chain 'E' and resid 208 through 210' Processing helix chain 'E' and resid 240 through 249 Processing helix chain 'E' and resid 255 through 265 removed outlier: 3.520A 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: 3.843A 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: 3.607A 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: 4.119A pdb=" N ARG F 253 " --> pdb=" O VAL F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 255 through 263 removed outlier: 4.317A 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: 3.603A 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: 3.824A 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: 3.664A 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: 4.145A 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: 3.554A pdb=" N HIS G 316 " --> pdb=" O PHE G 312 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ARG G 317 " --> pdb=" O THR G 313 " (cutoff:3.500A) Processing helix chain 'G' and resid 351 through 356 Processing helix chain 'G' and resid 367 through 382 Processing helix chain 'G' and resid 387 through 400 Processing helix chain 'G' and resid 402 through 408 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: 3.870A pdb=" N ASP H 214 " --> pdb=" O ARG H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 244 through 251 Processing helix chain 'H' and resid 255 through 257 No H-bonds generated for 'chain 'H' and resid 255 through 257' Processing helix chain 'H' and resid 258 through 263 Processing helix chain 'H' and resid 269 through 286 Processing helix chain 'H' and resid 301 through 304 Processing helix chain 'H' and resid 305 through 316 removed outlier: 3.793A 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: 3.756A 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: 3.803A 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: 3.997A 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: 3.882A pdb=" N LEU I 263 " --> pdb=" O MET I 259 " (cutoff:3.500A) removed outlier: 3.582A 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: 3.618A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU I 320 " --> pdb=" O HIS I 316 " (cutoff:3.500A) Processing helix chain 'I' and resid 351 through 356 Processing helix chain 'I' and resid 367 through 382 Processing helix chain 'I' and resid 387 through 401 Processing helix chain 'I' and resid 402 through 409 Processing helix chain 'I' and resid 409 through 421 Processing helix chain 'I' and resid 426 through 437 Processing helix chain 'I' and resid 439 through 450 Processing helix chain 'J' and resid 49 through 66 Processing helix chain 'J' and resid 82 through 94 Processing helix chain 'J' and resid 106 through 109 Processing helix chain 'J' and resid 114 through 126 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: 3.602A 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: 4.061A pdb=" N THR J 407 " --> pdb=" O ILE J 403 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA J 408 " --> pdb=" O GLN J 404 " (cutoff:3.500A) Processing helix chain 'J' and resid 422 through 433 Processing helix chain 'J' and resid 435 through 446 Processing helix chain 'Q' and resid 18 through 23 Processing helix chain 'Q' and resid 28 through 38 Processing helix chain 'Q' and resid 47 through 76 Processing helix chain 'Q' and resid 82 through 92 Processing helix chain 'Q' and resid 93 through 100 Processing helix chain 'R' and resid 37 through 49 Processing helix chain 'R' and resid 55 through 84 Processing helix chain 'R' and resid 90 through 102 Processing helix chain 'R' and resid 103 through 124 Processing helix chain 'S' and resid 16 through 22 Processing helix chain 'S' and resid 26 through 37 Processing helix chain 'S' and resid 45 through 73 removed outlier: 4.456A pdb=" N VAL S 49 " --> pdb=" O ALA S 45 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN S 73 " --> pdb=" O ALA S 69 " (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: 3.988A pdb=" N ASP U 77 " --> pdb=" O GLU U 73 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N PHE U 78 " --> pdb=" O ILE U 74 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 114 Processing helix chain 'U' and resid 120 through 132 Processing helix chain 'V' and resid 24 through 29 removed outlier: 3.951A 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: 3.673A pdb=" N GLU V 53 " --> pdb=" O LEU V 49 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 93 Processing helix chain 'W' and resid 44 through 57 Processing helix chain 'W' and resid 63 through 79 removed outlier: 4.066A pdb=" N ASP W 77 " --> pdb=" O GLU W 73 " (cutoff:3.500A) removed outlier: 4.182A 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: 3.812A 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: 3.645A 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: 6.631A pdb=" N LEU A 696 " --> pdb=" O ILE A 722 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N ARG A 741 " --> pdb=" O ARG A 769 " (cutoff:3.500A) removed outlier: 8.014A pdb=" N LEU A 771 " --> pdb=" O ARG A 741 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N LEU A 743 " --> pdb=" O LEU A 771 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N LEU A 773 " --> pdb=" O LEU A 743 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N LEU A 745 " --> pdb=" O LEU A 773 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLY A 639 " --> pdb=" O ARG A 770 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU A 772 " --> pdb=" O GLY A 639 " (cutoff:3.500A) removed outlier: 4.128A 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: 6.077A pdb=" N LEU A2063 " --> pdb=" O VAL A2134 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N VAL A2062 " --> pdb=" O PHE A2114 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N LEU A2116 " --> pdb=" O VAL A2062 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N ILE A2064 " --> pdb=" O LEU A2116 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N SER A2117 " --> pdb=" O LEU A2089 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 916 through 917 removed outlier: 5.862A 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: 6.125A 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: 4.518A pdb=" N GLY F 159 " --> pdb=" O LEU F 174 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU F 174 " --> pdb=" O GLY F 159 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 169 through 174 current: chain 'F' and resid 202 through 207 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 202 through 207 current: chain 'G' and resid 152 through 163 removed outlier: 3.782A 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: 5.384A pdb=" N VAL G 221 " --> pdb=" O GLN G 203 " (cutoff:3.500A) removed outlier: 5.970A 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: 4.405A pdb=" N ASN C 8 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N THR C 91 " --> pdb=" O ALA C 121 " (cutoff:3.500A) removed outlier: 8.459A pdb=" N LEU C 123 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N ILE C 93 " --> pdb=" O LEU C 123 " (cutoff:3.500A) removed outlier: 7.584A pdb=" N VAL C 125 " --> pdb=" O ILE C 93 " (cutoff:3.500A) removed outlier: 6.330A 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: 6.460A pdb=" N ILE C 146 " --> pdb=" O VAL C 318 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N THR C 320 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N VAL C 148 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 6.591A 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: 3.505A 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: 6.605A pdb=" N LEU E 299 " --> pdb=" O ILE E 328 " (cutoff:3.500A) removed outlier: 8.194A pdb=" N ALA E 330 " --> pdb=" O LEU E 299 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N VAL E 301 " --> pdb=" O ALA E 330 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N VAL E 66 " --> pdb=" O PHE E 329 " (cutoff:3.500A) removed outlier: 7.781A pdb=" N SER E 331 " --> pdb=" O VAL E 66 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N LEU E 68 " --> pdb=" O SER E 331 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N ALA E 65 " --> pdb=" O MET E 359 " (cutoff:3.500A) removed outlier: 7.901A pdb=" N ILE E 361 " --> pdb=" O ALA E 65 " (cutoff:3.500A) removed outlier: 6.269A 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: 6.080A pdb=" N GLY E 160 " --> pdb=" O THR E 136 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N LEU E 138 " --> pdb=" O ILE E 158 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ILE E 158 " --> pdb=" O LEU E 138 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N HIS E 156 " --> pdb=" O PRO E 140 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL E 157 " --> pdb=" O LEU E 172 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 167 through 172 current: chain 'E' and resid 199 through 206 removed outlier: 5.400A pdb=" N VAL E 221 " --> pdb=" O GLN E 203 " (cutoff:3.500A) removed outlier: 5.719A 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: 6.583A pdb=" N THR F 101 " --> pdb=" O PHE F 297 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N ASP F 299 " --> pdb=" O THR F 101 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N ILE F 103 " --> pdb=" O ASP F 299 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LEU F 296 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 7.988A pdb=" N ALA F 327 " --> pdb=" O LEU F 296 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N ILE F 298 " --> pdb=" O ALA F 327 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY F 77 " --> pdb=" O THR F 328 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N ALA F 72 " --> pdb=" O LEU F 355 " (cutoff:3.500A) removed outlier: 7.971A pdb=" N VAL F 357 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N LEU F 74 " --> pdb=" O VAL F 357 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N THR F 359 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 7.125A 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: 6.466A pdb=" N CYS G 94 " --> pdb=" O PHE G 300 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N ASP G 302 " --> pdb=" O CYS G 94 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N MET G 96 " --> pdb=" O ASP G 302 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL G 66 " --> pdb=" O PHE G 329 " (cutoff:3.500A) removed outlier: 7.825A pdb=" N SER G 331 " --> pdb=" O VAL G 66 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N LEU G 68 " --> pdb=" O SER G 331 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 336 through 337 Processing sheet with id=AC4, first strand: chain 'H' and resid 42 through 43 Processing sheet with id=AC5, first strand: chain 'H' and resid 100 through 104 removed outlier: 6.456A pdb=" N THR H 101 " --> pdb=" O PHE H 297 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N ASP H 299 " --> pdb=" O THR H 101 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N ILE H 103 " --> pdb=" O ASP H 299 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLY H 77 " --> pdb=" O THR H 328 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N ALA H 72 " --> pdb=" O LEU H 355 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N VAL H 357 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEU H 74 " --> pdb=" O VAL H 357 " (cutoff:3.500A) removed outlier: 7.571A pdb=" N THR H 359 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 7.257A 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: 6.877A pdb=" N THR H 162 " --> pdb=" O VAL H 143 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N ILE H 145 " --> pdb=" O LYS H 160 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N LYS H 160 " --> pdb=" O ILE H 145 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N ILE H 147 " --> pdb=" O VAL H 158 " (cutoff:3.500A) removed outlier: 7.270A pdb=" N VAL H 158 " --> pdb=" O ILE H 147 " (cutoff:3.500A) removed outlier: 3.773A 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: 6.425A pdb=" N VAL I 66 " --> pdb=" O PHE I 329 " (cutoff:3.500A) removed outlier: 7.936A pdb=" N SER I 331 " --> pdb=" O VAL I 66 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N LEU I 68 " --> pdb=" O SER I 331 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N ALA I 65 " --> pdb=" O MET I 359 " (cutoff:3.500A) removed outlier: 7.933A pdb=" N ILE I 361 " --> pdb=" O ALA I 65 " (cutoff:3.500A) removed outlier: 6.287A 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: 6.039A pdb=" N GLY I 160 " --> pdb=" O THR I 136 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU I 138 " --> pdb=" O ILE I 158 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N ILE I 158 " --> pdb=" O LEU I 138 " (cutoff:3.500A) removed outlier: 6.811A 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: 5.329A pdb=" N VAL I 221 " --> pdb=" O GLN I 203 " (cutoff:3.500A) removed outlier: 5.881A 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: 6.427A pdb=" N THR J 101 " --> pdb=" O PHE J 297 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N ASP J 299 " --> pdb=" O THR J 101 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N ILE J 103 " --> pdb=" O ASP J 299 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N LEU J 296 " --> pdb=" O ILE J 325 " (cutoff:3.500A) removed outlier: 8.043A pdb=" N ALA J 327 " --> pdb=" O LEU J 296 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N ILE J 298 " --> pdb=" O ALA J 327 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY J 77 " --> pdb=" O THR J 328 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N ALA J 72 " --> pdb=" O LEU J 355 " (cutoff:3.500A) removed outlier: 8.169A pdb=" N VAL J 357 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N LEU J 74 " --> pdb=" O VAL J 357 " (cutoff:3.500A) removed outlier: 7.624A pdb=" N THR J 359 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 7.202A 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: 6.618A pdb=" N THR J 162 " --> pdb=" O VAL J 143 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N ILE J 145 " --> pdb=" O LYS J 160 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LYS J 160 " --> pdb=" O ILE J 145 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N ILE J 147 " --> pdb=" O VAL J 158 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N VAL J 158 " --> pdb=" O ILE J 147 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLY J 159 " --> pdb=" O LEU J 174 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 169 through 174 current: chain 'J' and resid 201 through 207 Processing sheet with id=AD6, first strand: chain 'J' and resid 333 through 334 Processing sheet with id=AD7, first strand: chain 'Q' and resid 45 through 46 removed outlier: 7.012A pdb=" N ARG Q 45 " --> pdb=" O ILE R 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'Q' and resid 80 through 81 Processing sheet with id=AD9, first strand: chain 'Q' and resid 103 through 104 removed outlier: 6.793A pdb=" N THR Q 103 " --> pdb=" O TYR V 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'S' and resid 42 through 43 removed outlier: 7.356A 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: 6.944A 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: 7.159A 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: 6.972A 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 1777 hydrogen bonds defined for protein. 5124 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 288 hydrogen bonds 576 hydrogen bond angles 0 basepair planarities 111 basepair parallelities 199 stacking parallelities Total time for adding SS restraints: 12.27 Time building geometry restraints manager: 4.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.36: 13827 1.36 - 1.51: 11935 1.51 - 1.65: 17114 1.65 - 1.80: 152 1.80 - 1.95: 141 Bond restraints: 43169 Sorted by residual: bond pdb=" O3B AGS A3301 " pdb=" PB AGS A3301 " ideal model delta sigma weight residual 1.673 1.577 0.096 2.00e-02 2.50e+03 2.29e+01 bond pdb=" C3' DA Y 32 " pdb=" C2' DA Y 32 " ideal model delta sigma weight residual 1.516 1.553 -0.037 8.00e-03 1.56e+04 2.10e+01 bond pdb=" O3A AGS C 401 " pdb=" PA AGS C 401 " ideal model delta sigma weight residual 1.664 1.573 0.091 2.00e-02 2.50e+03 2.08e+01 bond pdb=" O3B AGS C 401 " pdb=" PB AGS C 401 " ideal model delta sigma weight residual 1.673 1.583 0.090 2.00e-02 2.50e+03 2.02e+01 bond pdb=" O3A AGS A3301 " pdb=" PA AGS A3301 " ideal model delta sigma weight residual 1.664 1.577 0.087 2.00e-02 2.50e+03 1.89e+01 ... (remaining 43164 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.00: 58113 2.00 - 3.99: 985 3.99 - 5.99: 123 5.99 - 7.98: 15 7.98 - 9.98: 11 Bond angle restraints: 59247 Sorted by residual: angle pdb=" O5' DG Z 63 " pdb=" C5' DG Z 63 " pdb=" C4' DG Z 63 " ideal model delta sigma weight residual 109.40 116.12 -6.72 8.00e-01 1.56e+00 7.05e+01 angle pdb=" O5' DA Y -69 " pdb=" C5' DA Y -69 " pdb=" C4' DA Y -69 " ideal model delta sigma weight residual 109.40 114.39 -4.99 8.00e-01 1.56e+00 3.89e+01 angle pdb=" N ILE Q 110 " pdb=" CA ILE Q 110 " pdb=" C ILE Q 110 " ideal model delta sigma weight residual 108.63 113.89 -5.26 8.60e-01 1.35e+00 3.74e+01 angle pdb=" O5' DC Z -25 " pdb=" C5' DC Z -25 " pdb=" C4' DC Z -25 " ideal model delta sigma weight residual 109.40 113.88 -4.48 8.00e-01 1.56e+00 3.13e+01 angle pdb=" O5' DA Y 17 " pdb=" C5' DA Y 17 " pdb=" C4' DA Y 17 " ideal model delta sigma weight residual 109.40 113.60 -4.20 8.00e-01 1.56e+00 2.76e+01 ... (remaining 59242 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.98: 24463 34.98 - 69.95: 1316 69.95 - 104.93: 64 104.93 - 139.91: 4 139.91 - 174.89: 6 Dihedral angle restraints: 25853 sinusoidal: 12214 harmonic: 13639 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 -60.00 100.18 -160.19 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 300.00 157.65 142.36 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 300.00 168.07 131.93 1 2.00e+01 2.50e-03 4.00e+01 ... (remaining 25850 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.051: 5336 0.051 - 0.101: 1080 0.101 - 0.152: 306 0.152 - 0.202: 23 0.202 - 0.253: 6 Chirality restraints: 6751 Sorted by residual: chirality pdb=" C1' DG Y 25 " pdb=" O4' DG Y 25 " pdb=" C2' DG Y 25 " pdb=" N9 DG Y 25 " both_signs ideal model delta sigma weight residual False 2.43 2.18 0.25 2.00e-01 2.50e+01 1.60e+00 chirality pdb=" C3' AGS A3301 " pdb=" C2' AGS A3301 " pdb=" C4' AGS A3301 " pdb=" O3' AGS A3301 " both_signs ideal model delta sigma weight residual False -2.37 -2.62 0.25 2.00e-01 2.50e+01 1.55e+00 chirality pdb=" C3' AGS C 401 " pdb=" C2' AGS C 401 " pdb=" C4' AGS C 401 " pdb=" O3' AGS C 401 " both_signs ideal model delta sigma weight residual False -2.37 -2.62 0.24 2.00e-01 2.50e+01 1.50e+00 ... (remaining 6748 not shown) Planarity restraints: 6807 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DG Y 20 " 0.018 2.00e-02 2.50e+03 2.39e-02 1.71e+01 pdb=" N9 DG Y 20 " -0.065 2.00e-02 2.50e+03 pdb=" C8 DG Y 20 " 0.047 2.00e-02 2.50e+03 pdb=" N7 DG Y 20 " -0.004 2.00e-02 2.50e+03 pdb=" C5 DG Y 20 " -0.004 2.00e-02 2.50e+03 pdb=" C6 DG Y 20 " -0.004 2.00e-02 2.50e+03 pdb=" O6 DG Y 20 " -0.000 2.00e-02 2.50e+03 pdb=" N1 DG Y 20 " 0.002 2.00e-02 2.50e+03 pdb=" C2 DG Y 20 " 0.002 2.00e-02 2.50e+03 pdb=" N2 DG Y 20 " 0.009 2.00e-02 2.50e+03 pdb=" N3 DG Y 20 " 0.004 2.00e-02 2.50e+03 pdb=" C4 DG Y 20 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DC Y 19 " -0.027 2.00e-02 2.50e+03 2.71e-02 1.66e+01 pdb=" N1 DC Y 19 " 0.064 2.00e-02 2.50e+03 pdb=" C2 DC Y 19 " -0.039 2.00e-02 2.50e+03 pdb=" O2 DC Y 19 " 0.012 2.00e-02 2.50e+03 pdb=" N3 DC Y 19 " 0.004 2.00e-02 2.50e+03 pdb=" C4 DC Y 19 " -0.000 2.00e-02 2.50e+03 pdb=" N4 DC Y 19 " -0.001 2.00e-02 2.50e+03 pdb=" C5 DC Y 19 " -0.007 2.00e-02 2.50e+03 pdb=" C6 DC Y 19 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DT Y 31 " -0.037 2.00e-02 2.50e+03 2.56e-02 1.64e+01 pdb=" N1 DT Y 31 " 0.066 2.00e-02 2.50e+03 pdb=" C2 DT Y 31 " -0.027 2.00e-02 2.50e+03 pdb=" O2 DT Y 31 " 0.009 2.00e-02 2.50e+03 pdb=" N3 DT Y 31 " 0.001 2.00e-02 2.50e+03 pdb=" C4 DT Y 31 " -0.003 2.00e-02 2.50e+03 pdb=" O4 DT Y 31 " -0.005 2.00e-02 2.50e+03 pdb=" C5 DT Y 31 " -0.004 2.00e-02 2.50e+03 pdb=" C7 DT Y 31 " -0.002 2.00e-02 2.50e+03 pdb=" C6 DT Y 31 " 0.001 2.00e-02 2.50e+03 ... (remaining 6804 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.52: 137 2.52 - 3.11: 30173 3.11 - 3.71: 67423 3.71 - 4.30: 97226 4.30 - 4.90: 156970 Nonbonded interactions: 351929 Sorted by model distance: nonbonded pdb=" O2B AGS C 401 " pdb="MG MG C 402 " model vdw 1.920 2.170 nonbonded pdb=" O2G AGS C 401 " pdb="MG MG C 402 " model vdw 1.959 2.170 nonbonded pdb=" OG1 THR F 84 " pdb="MG MG F 502 " model vdw 2.107 2.170 nonbonded pdb=" O1B ADP J 501 " pdb="MG MG J 502 " model vdw 2.114 2.170 nonbonded pdb=" O2B ADP H 501 " pdb="MG MG H 502 " model vdw 2.115 2.170 ... (remaining 351924 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'E' selection = (chain 'G' and (resid 13 through 142 or resid 154 through 501)) selection = (chain 'I' and (resid 13 through 142 or resid 154 through 501)) } ncs_group { reference = (chain 'F' and (resid 16 through 149 or resid 157 through 209 or resid 224 throu \ gh 502)) selection = (chain 'H' and (resid 16 through 149 or resid 157 through 209 or resid 224 throu \ gh 502)) selection = (chain 'J' and (resid 16 through 453 or resid 501 through 502)) } ncs_group { reference = (chain 'R' and (resid 36 through 37 or resid 40 through 59 or resid 61 through 6 \ 8 or resid 70 through 123 or resid 125)) selection = (chain 'T' and (resid 36 through 37 or resid 40 through 59 or resid 61 through 6 \ 8 or resid 70 through 123 or resid 125)) } ncs_group { reference = chain 'U' selection = (chain 'W' and resid 45 through 134) } ncs_group { reference = chain 'V' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.050 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.660 Check model and map are aligned: 0.110 Set scattering table: 0.110 Process input model: 47.560 Find NCS groups from input model: 0.930 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 55.850 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7501 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 0.096 43177 Z= 0.298 Angle : 0.610 9.976 59256 Z= 0.419 Chirality : 0.045 0.253 6751 Planarity : 0.006 0.105 6807 Dihedral : 18.369 174.887 17045 Min Nonbonded Distance : 1.920 Molprobity Statistics. All-atom Clashscore : 3.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 0.00 % Allowed : 0.02 % Favored : 99.98 % 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: 1.51 (0.12), residues: 4663 helix: 1.59 (0.11), residues: 2293 sheet: 0.80 (0.20), residues: 687 loop : 0.42 (0.15), residues: 1683 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.024 0.002 ARG H 213 TYR 0.025 0.002 TYR Q 60 PHE 0.014 0.001 PHE A 916 TRP 0.041 0.002 TRP A 712 HIS 0.006 0.001 HIS G 316 Details of bonding type rmsd/Z covalent geometry : bond 0.00380 / 0.30 (43169) covalent geometry : angle 0.60916 / 0.42 (59247) hydrogen bonds : bond 0.13871 / 9.52 ( 2065) hydrogen bonds : angle 4.85352 / 3.57 ( 5700) metal coordination : bond 0.00850 / 0.43 ( 8) metal coordination : angle 1.97739 / 1.13 ( 9) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1842 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1842 time to evaluate : 1.563 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 627 ASP cc_start: 0.7288 (t70) cc_final: 0.6795 (t0) REVERT: A 634 GLU cc_start: 0.8196 (mt-10) cc_final: 0.7957 (mt-10) REVERT: A 645 MET cc_start: 0.7777 (ttm) cc_final: 0.7038 (ttm) REVERT: A 657 LEU cc_start: 0.8631 (mt) cc_final: 0.8417 (mm) REVERT: A 664 LYS cc_start: 0.7418 (mmtt) cc_final: 0.7189 (mmtm) REVERT: A 672 ILE cc_start: 0.8280 (mt) cc_final: 0.7914 (pt) REVERT: A 687 LYS cc_start: 0.8549 (mttt) cc_final: 0.8266 (ttmt) REVERT: A 688 ARG cc_start: 0.7962 (mtt180) cc_final: 0.7707 (ttm-80) REVERT: A 694 LYS cc_start: 0.7856 (mttt) cc_final: 0.6581 (mtmt) REVERT: A 703 LYS cc_start: 0.8803 (mtpp) cc_final: 0.8414 (mtpp) REVERT: A 719 HIS cc_start: 0.7681 (m170) cc_final: 0.7025 (m90) REVERT: A 720 VAL cc_start: 0.8752 (t) cc_final: 0.8429 (p) REVERT: A 721 CYS cc_start: 0.7842 (t) cc_final: 0.7399 (t) REVERT: A 725 TYR cc_start: 0.7784 (m-80) cc_final: 0.7555 (m-80) REVERT: A 728 VAL cc_start: 0.8466 (t) cc_final: 0.8253 (p) REVERT: A 754 PHE cc_start: 0.8517 (p90) cc_final: 0.8106 (p90) REVERT: A 757 GLN cc_start: 0.7858 (tt0) cc_final: 0.7601 (mt0) REVERT: A 759 TRP cc_start: 0.8174 (t60) cc_final: 0.7793 (t60) REVERT: A 778 LEU cc_start: 0.8541 (tp) cc_final: 0.8332 (tp) REVERT: A 779 GLN cc_start: 0.7740 (mt0) cc_final: 0.7259 (mt0) REVERT: A 804 LYS cc_start: 0.8736 (tttt) cc_final: 0.8358 (ttmm) REVERT: A 805 GLU cc_start: 0.8242 (tp30) cc_final: 0.8008 (tp30) REVERT: A 828 ARG cc_start: 0.8467 (mtp85) cc_final: 0.8005 (ttm110) REVERT: A 833 LEU cc_start: 0.8380 (mm) cc_final: 0.7967 (mm) REVERT: A 842 LYS cc_start: 0.8657 (mtmm) cc_final: 0.8247 (mtmm) REVERT: A 849 MET cc_start: 0.7632 (tpp) cc_final: 0.7275 (ttm) REVERT: A 867 CYS cc_start: 0.8521 (m) cc_final: 0.8275 (m) REVERT: A 910 ARG cc_start: 0.7959 (mtp85) cc_final: 0.7747 (mtt180) REVERT: A 934 ASP cc_start: 0.7154 (m-30) cc_final: 0.6935 (m-30) REVERT: A 939 GLN cc_start: 0.7790 (mm-40) cc_final: 0.7502 (mm110) REVERT: A 964 LEU cc_start: 0.8611 (mt) cc_final: 0.8224 (tp) REVERT: A 972 ARG cc_start: 0.6905 (ttp80) cc_final: 0.6423 (ttp80) REVERT: A 973 VAL cc_start: 0.7848 (t) cc_final: 0.6829 (m) REVERT: A 976 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7166 (mt-10) REVERT: A 977 VAL cc_start: 0.8399 (t) cc_final: 0.8083 (m) REVERT: A 1886 LEU cc_start: 0.8193 (mp) cc_final: 0.7875 (mp) REVERT: A 1890 GLU cc_start: 0.7770 (mm-30) cc_final: 0.6831 (tp30) REVERT: A 1891 GLU cc_start: 0.7654 (tm-30) cc_final: 0.7329 (tm-30) REVERT: A 1892 LYS cc_start: 0.8108 (ttmm) cc_final: 0.6963 (ttmt) REVERT: A 1893 ARG cc_start: 0.7597 (mtt180) cc_final: 0.7116 (ttm-80) REVERT: A 1903 ARG cc_start: 0.7757 (ttm110) cc_final: 0.7354 (ttp80) REVERT: A 1906 GLN cc_start: 0.8211 (mm110) cc_final: 0.7965 (mt0) REVERT: A 1907 LEU cc_start: 0.7690 (mt) cc_final: 0.7432 (mm) REVERT: A 1921 GLU cc_start: 0.7632 (mp0) cc_final: 0.7397 (mp0) REVERT: A 1926 CYS cc_start: 0.7686 (m) cc_final: 0.7406 (m) REVERT: A 1934 SER cc_start: 0.8359 (m) cc_final: 0.8076 (p) REVERT: A 1936 ILE cc_start: 0.8356 (mm) cc_final: 0.7578 (mm) REVERT: A 1948 PHE cc_start: 0.8036 (t80) cc_final: 0.7529 (t80) REVERT: A 1953 GLU cc_start: 0.7604 (mm-30) cc_final: 0.7364 (mm-30) REVERT: A 1957 ARG cc_start: 0.7910 (mtp180) cc_final: 0.7557 (mtm-85) REVERT: A 1974 GLU cc_start: 0.7244 (mm-30) cc_final: 0.6776 (mm-30) REVERT: A 1977 ILE cc_start: 0.8174 (mt) cc_final: 0.7961 (mt) REVERT: A 1990 LEU cc_start: 0.8412 (tp) cc_final: 0.8202 (tt) REVERT: A 1993 CYS cc_start: 0.7845 (m) cc_final: 0.7545 (m) REVERT: A 2019 ARG cc_start: 0.7451 (mtt180) cc_final: 0.7223 (ttm-80) REVERT: A 2023 ARG cc_start: 0.7468 (mmm160) cc_final: 0.6574 (mmm160) REVERT: A 2035 LEU cc_start: 0.8331 (mm) cc_final: 0.7971 (mt) REVERT: A 2042 CYS cc_start: 0.7985 (t) cc_final: 0.7553 (t) REVERT: A 2054 GLN cc_start: 0.8343 (mt0) cc_final: 0.8089 (tt0) REVERT: A 2075 LEU cc_start: 0.7996 (mt) cc_final: 0.7730 (mt) REVERT: A 2076 GLU cc_start: 0.6876 (mt-10) cc_final: 0.6481 (mt-10) REVERT: A 2097 GLN cc_start: 0.8482 (mm-40) cc_final: 0.8130 (mp10) REVERT: A 2109 LYS cc_start: 0.8448 (mmtp) cc_final: 0.8078 (mmtp) REVERT: A 2143 THR cc_start: 0.8493 (m) cc_final: 0.7795 (p) REVERT: A 2144 MET cc_start: 0.8124 (mmt) cc_final: 0.7755 (mmm) REVERT: A 2149 GLN cc_start: 0.8043 (mt0) cc_final: 0.7836 (mt0) REVERT: A 2150 ASP cc_start: 0.7314 (m-30) cc_final: 0.6796 (m-30) REVERT: A 2165 ARG cc_start: 0.7521 (ttm-80) cc_final: 0.7168 (mtp85) REVERT: A 2174 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7874 (mt-10) REVERT: A 2182 GLN cc_start: 0.7569 (mt0) cc_final: 0.7245 (mt0) REVERT: A 2184 ARG cc_start: 0.7766 (mtp85) cc_final: 0.7335 (mtp85) REVERT: A 2185 MET cc_start: 0.7297 (ttm) cc_final: 0.6421 (ttm) REVERT: B 187 LEU cc_start: 0.8830 (tp) cc_final: 0.8283 (tp) REVERT: B 265 PHE cc_start: 0.7896 (m-80) cc_final: 0.7643 (m-80) REVERT: B 268 PHE cc_start: 0.8117 (m-80) cc_final: 0.7806 (m-80) REVERT: B 275 GLU cc_start: 0.7404 (tp30) cc_final: 0.7009 (tp30) REVERT: C 1 MET cc_start: 0.3350 (tmm) cc_final: 0.3096 (tmm) REVERT: C 7 ASP cc_start: 0.5852 (t0) cc_final: 0.5449 (t0) REVERT: C 14 LYS cc_start: 0.7162 (mppt) cc_final: 0.6953 (mptt) REVERT: C 23 SER cc_start: 0.7364 (m) cc_final: 0.7108 (p) REVERT: C 25 ILE cc_start: 0.8386 (mt) cc_final: 0.8094 (mm) REVERT: C 38 LYS cc_start: 0.8024 (tttt) cc_final: 0.7428 (tttt) REVERT: C 40 PHE cc_start: 0.7900 (m-80) cc_final: 0.7618 (m-10) REVERT: C 81 LYS cc_start: 0.7867 (tppp) cc_final: 0.7062 (tppp) REVERT: C 82 GLU cc_start: 0.7626 (tp30) cc_final: 0.7128 (tp30) REVERT: C 84 TYR cc_start: 0.7395 (m-80) cc_final: 0.7140 (m-10) REVERT: C 98 PRO cc_start: 0.8347 (Cg_exo) cc_final: 0.8063 (Cg_endo) REVERT: C 101 ASN cc_start: 0.8149 (t0) cc_final: 0.7603 (t0) REVERT: C 105 ILE cc_start: 0.8581 (mt) cc_final: 0.8214 (mm) REVERT: C 106 GLN cc_start: 0.8428 (mt0) cc_final: 0.7738 (mt0) REVERT: C 107 GLU cc_start: 0.8161 (mt-10) cc_final: 0.7935 (mt-10) REVERT: C 109 MET cc_start: 0.7601 (mmm) cc_final: 0.7306 (mmm) REVERT: C 110 ASN cc_start: 0.7543 (m-40) cc_final: 0.7261 (m-40) REVERT: C 145 CYS cc_start: 0.7255 (p) cc_final: 0.6956 (t) REVERT: C 168 GLU cc_start: 0.7603 (mm-30) cc_final: 0.7297 (mm-30) REVERT: C 181 THR cc_start: 0.7813 (m) cc_final: 0.7467 (p) REVERT: C 217 TYR cc_start: 0.7548 (m-80) cc_final: 0.6934 (m-80) REVERT: C 218 ARG cc_start: 0.6441 (ttp80) cc_final: 0.5969 (ttp80) REVERT: C 219 ASP cc_start: 0.7621 (m-30) cc_final: 0.7351 (m-30) REVERT: C 221 ASP cc_start: 0.7744 (m-30) cc_final: 0.7360 (m-30) REVERT: C 235 ASP cc_start: 0.7547 (m-30) cc_final: 0.7284 (m-30) REVERT: C 246 LYS cc_start: 0.7903 (mmmt) cc_final: 0.7231 (mmmt) REVERT: C 248 PHE cc_start: 0.8694 (p90) cc_final: 0.8169 (p90) REVERT: C 254 GLU cc_start: 0.7232 (mt-10) cc_final: 0.6743 (mt-10) REVERT: C 255 MET cc_start: 0.6075 (ttm) cc_final: 0.5705 (ttm) REVERT: C 279 GLU cc_start: 0.7165 (tp30) cc_final: 0.6881 (tp30) REVERT: C 380 GLU cc_start: 0.8037 (mp0) cc_final: 0.7723 (mp0) REVERT: C 392 GLU cc_start: 0.7897 (tt0) cc_final: 0.7432 (tt0) REVERT: C 393 LYS cc_start: 0.8251 (mttt) cc_final: 0.7897 (mtpp) REVERT: D 30 ARG cc_start: 0.7474 (ttm170) cc_final: 0.7177 (ttm170) REVERT: D 148 ARG cc_start: 0.7566 (mtt180) cc_final: 0.7307 (mtt90) REVERT: E 21 VAL cc_start: 0.8235 (t) cc_final: 0.7933 (p) REVERT: E 22 LYS cc_start: 0.8305 (mmtp) cc_final: 0.7991 (mmtp) REVERT: E 81 LEU cc_start: 0.8215 (mt) cc_final: 0.7981 (mm) REVERT: E 85 GLN cc_start: 0.8405 (mm-40) cc_final: 0.8141 (mm-40) REVERT: E 90 LYS cc_start: 0.8196 (ttmt) cc_final: 0.7994 (ttmt) REVERT: E 100 GLU cc_start: 0.7132 (mt-10) cc_final: 0.6786 (mt-10) REVERT: E 105 GLU cc_start: 0.7266 (mt-10) cc_final: 0.6824 (mt-10) REVERT: E 107 LYS cc_start: 0.7652 (pttt) cc_final: 0.7252 (pttt) REVERT: E 110 GLU cc_start: 0.7135 (tp30) cc_final: 0.6887 (tp30) REVERT: E 118 ARG cc_start: 0.6768 (mtp85) cc_final: 0.6465 (mtp85) REVERT: E 120 ILE cc_start: 0.7923 (mt) cc_final: 0.7712 (mm) REVERT: E 127 THR cc_start: 0.8374 (m) cc_final: 0.8136 (p) REVERT: E 129 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6816 (mt-10) REVERT: E 131 TYR cc_start: 0.8083 (m-80) cc_final: 0.7845 (m-80) REVERT: E 134 GLU cc_start: 0.7327 (tt0) cc_final: 0.6489 (tt0) REVERT: E 159 ILE cc_start: 0.8153 (tt) cc_final: 0.7871 (tp) REVERT: E 168 LYS cc_start: 0.8101 (ttmt) cc_final: 0.7717 (ttmm) REVERT: E 176 ILE cc_start: 0.8379 (mt) cc_final: 0.8141 (mm) REVERT: E 178 GLU cc_start: 0.7757 (mt-10) cc_final: 0.7487 (mt-10) REVERT: E 181 GLN cc_start: 0.7742 (mt0) cc_final: 0.7495 (mt0) REVERT: E 182 LYS cc_start: 0.8205 (mtmt) cc_final: 0.7770 (mttt) REVERT: E 186 GLU cc_start: 0.7085 (mt-10) cc_final: 0.6834 (mt-10) REVERT: E 189 ASP cc_start: 0.7269 (m-30) cc_final: 0.7034 (m-30) REVERT: E 206 CYS cc_start: 0.8058 (t) cc_final: 0.7476 (t) REVERT: E 207 ASP cc_start: 0.5952 (t70) cc_final: 0.5741 (t70) REVERT: E 219 GLU cc_start: 0.6770 (pt0) cc_final: 0.6554 (pt0) REVERT: E 225 LYS cc_start: 0.8430 (mmtt) cc_final: 0.8170 (mmtt) REVERT: E 267 LYS cc_start: 0.7511 (mttp) cc_final: 0.7232 (mttp) REVERT: E 281 LYS cc_start: 0.8184 (mttt) cc_final: 0.7951 (mtpp) REVERT: E 313 THR cc_start: 0.7785 (m) cc_final: 0.7536 (p) REVERT: E 320 GLU cc_start: 0.7447 (mt-10) cc_final: 0.7135 (mt-10) REVERT: E 333 ARG cc_start: 0.7948 (mmt-90) cc_final: 0.7560 (mpt180) REVERT: E 352 LEU cc_start: 0.8247 (mt) cc_final: 0.7961 (mt) REVERT: E 359 MET cc_start: 0.7420 (mtm) cc_final: 0.7181 (mtp) REVERT: E 372 LYS cc_start: 0.8175 (mtpt) cc_final: 0.7960 (ttpp) REVERT: E 388 GLU cc_start: 0.7334 (tp30) cc_final: 0.6275 (tp30) REVERT: E 389 GLU cc_start: 0.7459 (tt0) cc_final: 0.6771 (tt0) REVERT: E 392 ASN cc_start: 0.7935 (m-40) cc_final: 0.7331 (m110) REVERT: E 396 GLU cc_start: 0.7480 (mt-10) cc_final: 0.7065 (mt-10) REVERT: E 400 LYS cc_start: 0.7596 (ptpt) cc_final: 0.7360 (ptpt) REVERT: E 403 LEU cc_start: 0.8110 (tp) cc_final: 0.7696 (tt) REVERT: E 416 LEU cc_start: 0.8310 (mt) cc_final: 0.7899 (mt) REVERT: E 422 LYS cc_start: 0.7823 (mmtp) cc_final: 0.7599 (mmtp) REVERT: E 427 LYS cc_start: 0.7912 (ttpp) cc_final: 0.7596 (ttmt) REVERT: E 441 LYS cc_start: 0.7840 (mttt) cc_final: 0.7596 (mttt) REVERT: E 442 SER cc_start: 0.7629 (m) cc_final: 0.7322 (p) REVERT: E 445 LYS cc_start: 0.8098 (mmtp) cc_final: 0.7737 (mmtp) REVERT: E 446 ILE cc_start: 0.7981 (mt) cc_final: 0.7714 (tp) REVERT: F 38 GLU cc_start: 0.7573 (mm-30) cc_final: 0.7358 (mm-30) REVERT: F 46 MET cc_start: 0.7676 (mmm) cc_final: 0.7344 (mmm) REVERT: F 59 VAL cc_start: 0.7528 (t) cc_final: 0.7254 (p) REVERT: F 81 THR cc_start: 0.7466 (p) cc_final: 0.6890 (m) REVERT: F 98 THR cc_start: 0.7723 (m) cc_final: 0.7381 (p) REVERT: F 106 SER cc_start: 0.8608 (m) cc_final: 0.8172 (p) REVERT: F 123 PHE cc_start: 0.7779 (m-10) cc_final: 0.7524 (m-80) REVERT: F 133 GLU cc_start: 0.7326 (pt0) cc_final: 0.6301 (pt0) REVERT: F 147 ILE cc_start: 0.7992 (mt) cc_final: 0.7664 (tt) REVERT: F 156 SER cc_start: 0.7741 (t) cc_final: 0.7458 (p) REVERT: F 157 LYS cc_start: 0.8293 (mttp) cc_final: 0.8044 (mttp) REVERT: F 162 THR cc_start: 0.8486 (m) cc_final: 0.7875 (p) REVERT: F 171 ILE cc_start: 0.8395 (mt) cc_final: 0.8141 (tt) REVERT: F 180 GLU cc_start: 0.7407 (mm-30) cc_final: 0.6295 (mm-30) REVERT: F 184 LYS cc_start: 0.7903 (mmtm) cc_final: 0.7485 (mmtm) REVERT: F 192 VAL cc_start: 0.8523 (t) cc_final: 0.8177 (p) REVERT: F 197 LYS cc_start: 0.8126 (mtpt) cc_final: 0.7770 (mtpp) REVERT: F 218 MET cc_start: 0.6966 (tpp) cc_final: 0.6366 (ttt) REVERT: F 225 VAL cc_start: 0.7794 (t) cc_final: 0.7472 (m) REVERT: F 232 LEU cc_start: 0.7979 (mt) cc_final: 0.7697 (mt) REVERT: F 233 GLN cc_start: 0.8094 (tt0) cc_final: 0.7860 (tt0) REVERT: F 234 LYS cc_start: 0.7837 (mttt) cc_final: 0.7507 (mttt) REVERT: F 235 ARG cc_start: 0.7761 (ttt90) cc_final: 0.7459 (mtp85) REVERT: F 238 VAL cc_start: 0.8584 (t) cc_final: 0.8265 (m) REVERT: F 246 GLU cc_start: 0.7019 (mt-10) cc_final: 0.6744 (mt-10) REVERT: F 264 ASP cc_start: 0.6556 (t0) cc_final: 0.6337 (t0) REVERT: F 279 LYS cc_start: 0.8181 (tppp) cc_final: 0.7756 (tptm) REVERT: F 282 GLU cc_start: 0.7492 (mt-10) cc_final: 0.7133 (mt-10) REVERT: F 286 GLU cc_start: 0.7023 (mt-10) cc_final: 0.6729 (mt-10) REVERT: F 288 LYS cc_start: 0.8127 (tttt) cc_final: 0.7802 (tttm) REVERT: F 300 GLU cc_start: 0.7230 (mm-30) cc_final: 0.6485 (mm-30) REVERT: F 306 ILE cc_start: 0.8189 (tp) cc_final: 0.7884 (tt) REVERT: F 362 TYR cc_start: 0.7264 (m-80) cc_final: 0.7031 (m-80) REVERT: F 369 GLN cc_start: 0.7774 (tp40) cc_final: 0.7513 (tp40) REVERT: F 375 CYS cc_start: 0.7999 (m) cc_final: 0.7777 (m) REVERT: F 382 MET cc_start: 0.7357 (ttm) cc_final: 0.7058 (mtm) REVERT: F 392 ARG cc_start: 0.7296 (ttp-110) cc_final: 0.6718 (ttp-110) REVERT: F 417 LYS cc_start: 0.8473 (mttm) cc_final: 0.8070 (mttm) REVERT: F 427 LYS cc_start: 0.8217 (mmtt) cc_final: 0.7850 (mmmm) REVERT: F 436 GLU cc_start: 0.6367 (tm-30) cc_final: 0.5842 (tm-30) REVERT: F 445 GLU cc_start: 0.7330 (mm-30) cc_final: 0.6767 (mm-30) REVERT: F 452 PHE cc_start: 0.7594 (m-80) cc_final: 0.7207 (m-10) REVERT: G 27 ASP cc_start: 0.7645 (t70) cc_final: 0.7226 (t0) REVERT: G 61 MET cc_start: 0.7976 (mmt) cc_final: 0.7590 (mmm) REVERT: G 86 GLU cc_start: 0.7652 (mm-30) cc_final: 0.7101 (mm-30) REVERT: G 97 VAL cc_start: 0.8193 (m) cc_final: 0.7657 (m) REVERT: G 100 GLU cc_start: 0.7194 (mt-10) cc_final: 0.6871 (mt-10) REVERT: G 105 GLU cc_start: 0.7214 (mt-10) cc_final: 0.6645 (mt-10) REVERT: G 113 MET cc_start: 0.7783 (tpt) cc_final: 0.7173 (tpt) REVERT: G 125 LYS cc_start: 0.8315 (mtmt) cc_final: 0.7617 (mmmt) REVERT: G 128 LYS cc_start: 0.8308 (tttt) cc_final: 0.7338 (tptp) REVERT: G 152 LYS cc_start: 0.6536 (mttm) cc_final: 0.6260 (mttm) REVERT: G 154 ILE cc_start: 0.8155 (pt) cc_final: 0.7901 (pt) REVERT: G 158 ILE cc_start: 0.8478 (mt) cc_final: 0.8245 (mp) REVERT: G 161 LEU cc_start: 0.8141 (mt) cc_final: 0.7912 (mt) REVERT: G 183 GLU cc_start: 0.7658 (mm-30) cc_final: 0.7440 (mm-30) REVERT: G 200 VAL cc_start: 0.7912 (t) cc_final: 0.7418 (p) REVERT: G 202 ARG cc_start: 0.7631 (ttt-90) cc_final: 0.7301 (ttt-90) REVERT: G 212 GLU cc_start: 0.7277 (mm-30) cc_final: 0.6887 (mm-30) REVERT: G 232 LYS cc_start: 0.8151 (mttt) cc_final: 0.7514 (mtmt) REVERT: G 233 GLU cc_start: 0.7172 (tt0) cc_final: 0.6721 (tt0) REVERT: G 235 ILE cc_start: 0.8529 (mp) cc_final: 0.8217 (pt) REVERT: G 258 SER cc_start: 0.8485 (m) cc_final: 0.7734 (p) REVERT: G 259 MET cc_start: 0.7595 (mmt) cc_final: 0.7168 (mmm) REVERT: G 265 LYS cc_start: 0.8312 (ttpt) cc_final: 0.7916 (ttpp) REVERT: G 267 LYS cc_start: 0.7585 (tttp) cc_final: 0.7342 (tttp) REVERT: G 273 ASP cc_start: 0.7159 (m-30) cc_final: 0.6793 (m-30) REVERT: G 274 LYS cc_start: 0.7909 (tttp) cc_final: 0.7370 (tttm) REVERT: G 281 LYS cc_start: 0.8045 (mtpp) cc_final: 0.7627 (mtpp) REVERT: G 295 VAL cc_start: 0.8332 (t) cc_final: 0.7961 (p) REVERT: G 302 ASP cc_start: 0.7266 (t0) cc_final: 0.6929 (t0) REVERT: G 303 GLU cc_start: 0.7051 (mm-30) cc_final: 0.6830 (mm-30) REVERT: G 308 ASP cc_start: 0.6763 (p0) cc_final: 0.5655 (p0) REVERT: G 311 CYS cc_start: 0.8428 (m) cc_final: 0.8173 (m) REVERT: G 320 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6714 (mt-10) REVERT: G 332 ASN cc_start: 0.8552 (p0) cc_final: 0.7894 (p0) REVERT: G 333 ARG cc_start: 0.8000 (mmt-90) cc_final: 0.7755 (mmt180) REVERT: G 348 HIS cc_start: 0.7926 (m90) cc_final: 0.7542 (m90) REVERT: G 359 MET cc_start: 0.7219 (mtm) cc_final: 0.6904 (mtm) REVERT: G 366 TYR cc_start: 0.8025 (m-80) cc_final: 0.7719 (m-80) REVERT: G 376 LYS cc_start: 0.8616 (tptp) cc_final: 0.8062 (tptp) REVERT: G 380 GLN cc_start: 0.8231 (mt0) cc_final: 0.7951 (mt0) REVERT: G 393 HIS cc_start: 0.7909 (t70) cc_final: 0.7582 (t70) REVERT: G 396 GLU cc_start: 0.7212 (mt-10) cc_final: 0.6999 (mt-10) REVERT: G 404 ARG cc_start: 0.7305 (mtt90) cc_final: 0.6660 (mtt-85) REVERT: G 408 GLN cc_start: 0.7468 (mt0) cc_final: 0.7225 (mt0) REVERT: G 411 THR cc_start: 0.8517 (p) cc_final: 0.8298 (m) REVERT: G 416 LEU cc_start: 0.8231 (tp) cc_final: 0.7964 (tt) REVERT: G 424 SER cc_start: 0.8235 (t) cc_final: 0.8023 (p) REVERT: G 428 GLU cc_start: 0.7571 (mt-10) cc_final: 0.7154 (mt-10) REVERT: G 432 GLU cc_start: 0.6997 (tt0) cc_final: 0.6435 (tt0) REVERT: G 436 LEU cc_start: 0.8122 (mt) cc_final: 0.7741 (mp) REVERT: G 441 LYS cc_start: 0.8031 (mttt) cc_final: 0.7756 (mmtp) REVERT: G 446 ILE cc_start: 0.8137 (mt) cc_final: 0.7915 (tp) REVERT: G 447 LEU cc_start: 0.8143 (mt) cc_final: 0.7597 (mp) REVERT: H 18 ARG cc_start: 0.7094 (mtp85) cc_final: 0.6813 (mtm-85) REVERT: H 19 ILE cc_start: 0.8605 (tt) cc_final: 0.8061 (tp) REVERT: H 37 LEU cc_start: 0.8407 (mt) cc_final: 0.8167 (mt) REVERT: H 38 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7533 (mm-30) REVERT: H 46 MET cc_start: 0.7526 (mtp) cc_final: 0.7280 (mtp) REVERT: H 54 ARG cc_start: 0.7750 (ttt90) cc_final: 0.6968 (mtp180) REVERT: H 65 GLU cc_start: 0.6837 (mt-10) cc_final: 0.6629 (mm-30) REVERT: H 111 LEU cc_start: 0.8557 (mp) cc_final: 0.8192 (mp) REVERT: H 113 MET cc_start: 0.7359 (ptt) cc_final: 0.6756 (ptt) REVERT: H 115 LYS cc_start: 0.7794 (mtmm) cc_final: 0.7474 (mtmm) REVERT: H 117 GLU cc_start: 0.7551 (tp30) cc_final: 0.7298 (tp30) REVERT: H 121 GLN cc_start: 0.8142 (mt0) cc_final: 0.7764 (mt0) REVERT: H 130 ARG cc_start: 0.7569 (ttp80) cc_final: 0.7155 (ttp80) REVERT: H 132 LYS cc_start: 0.8466 (ttmm) cc_final: 0.8091 (ttmm) REVERT: H 139 GLU cc_start: 0.7014 (tt0) cc_final: 0.6636 (tt0) REVERT: H 160 LYS cc_start: 0.8054 (mttt) cc_final: 0.7806 (mttt) REVERT: H 161 LEU cc_start: 0.8384 (tp) cc_final: 0.8160 (tp) REVERT: H 168 MET cc_start: 0.6796 (ttm) cc_final: 0.6423 (ttm) REVERT: H 177 LYS cc_start: 0.7450 (ptpt) cc_final: 0.7143 (ptpt) REVERT: H 180 GLU cc_start: 0.6891 (tm-30) cc_final: 0.6488 (tm-30) REVERT: H 188 GLN cc_start: 0.7802 (pt0) cc_final: 0.7512 (pt0) REVERT: H 191 ASP cc_start: 0.7242 (m-30) cc_final: 0.6851 (m-30) REVERT: H 192 VAL cc_start: 0.7913 (t) cc_final: 0.7424 (p) REVERT: H 194 THR cc_start: 0.8489 (t) cc_final: 0.8015 (p) REVERT: H 204 LYS cc_start: 0.8260 (mtpt) cc_final: 0.8012 (mtpt) REVERT: H 207 ARG cc_start: 0.7364 (ptp-170) cc_final: 0.7114 (mtm-85) REVERT: H 211 ARG cc_start: 0.7266 (ttt180) cc_final: 0.6796 (tpp80) REVERT: H 216 ASP cc_start: 0.7281 (m-30) cc_final: 0.6798 (m-30) REVERT: H 223 LYS cc_start: 0.8102 (pttm) cc_final: 0.7896 (pttp) REVERT: H 234 LYS cc_start: 0.7585 (mttp) cc_final: 0.7165 (mttp) REVERT: H 274 GLU cc_start: 0.7417 (mt-10) cc_final: 0.7156 (mt-10) REVERT: H 279 LYS cc_start: 0.8472 (tppt) cc_final: 0.8086 (tppt) REVERT: H 280 VAL cc_start: 0.8592 (t) cc_final: 0.8391 (p) REVERT: H 282 GLU cc_start: 0.7297 (tt0) cc_final: 0.7091 (tt0) REVERT: H 288 LYS cc_start: 0.7484 (mtmt) cc_final: 0.7243 (mtmt) REVERT: H 290 GLU cc_start: 0.6843 (tt0) cc_final: 0.6383 (tt0) REVERT: H 303 MET cc_start: 0.7428 (mmp) cc_final: 0.7146 (tpp) REVERT: H 307 GLU cc_start: 0.7470 (mm-30) cc_final: 0.7204 (mm-30) REVERT: H 319 ASP cc_start: 0.7705 (p0) cc_final: 0.7406 (t0) REVERT: H 349 ASP cc_start: 0.7191 (p0) cc_final: 0.6725 (p0) REVERT: H 351 LEU cc_start: 0.7916 (mt) cc_final: 0.7663 (mt) REVERT: H 358 SER cc_start: 0.8513 (m) cc_final: 0.8293 (t) REVERT: H 366 ASP cc_start: 0.7583 (m-30) cc_final: 0.7354 (m-30) REVERT: H 368 LYS cc_start: 0.8391 (ttmt) cc_final: 0.8029 (ttpp) REVERT: H 376 GLU cc_start: 0.7085 (tp30) cc_final: 0.6662 (tp30) REVERT: H 379 ASP cc_start: 0.7216 (m-30) cc_final: 0.6949 (m-30) REVERT: H 380 VAL cc_start: 0.8243 (t) cc_final: 0.7960 (p) REVERT: H 387 TYR cc_start: 0.8268 (m-80) cc_final: 0.7934 (m-80) REVERT: H 389 VAL cc_start: 0.8358 (t) cc_final: 0.8097 (m) REVERT: H 416 ARG cc_start: 0.7937 (ptt90) cc_final: 0.7719 (ttp-170) REVERT: H 417 LYS cc_start: 0.7806 (mtmt) cc_final: 0.7413 (mtmt) REVERT: H 425 ASP cc_start: 0.7803 (m-30) cc_final: 0.6937 (m-30) REVERT: H 427 LYS cc_start: 0.8062 (mmtp) cc_final: 0.7712 (mmtp) REVERT: H 441 GLN cc_start: 0.7894 (mt0) cc_final: 0.7281 (tm-30) REVERT: H 445 GLU cc_start: 0.7424 (mt-10) cc_final: 0.6839 (mt-10) REVERT: I 21 VAL cc_start: 0.8003 (t) cc_final: 0.7611 (p) REVERT: I 28 GLU cc_start: 0.7417 (mp0) cc_final: 0.7029 (mp0) REVERT: I 31 LEU cc_start: 0.7535 (mt) cc_final: 0.7192 (mt) REVERT: I 43 GLU cc_start: 0.7141 (mp0) cc_final: 0.6558 (mp0) REVERT: I 44 ASN cc_start: 0.7581 (t0) cc_final: 0.6909 (t0) REVERT: I 47 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7637 (mt-10) REVERT: I 52 ILE cc_start: 0.8291 (mm) cc_final: 0.8069 (mt) REVERT: I 59 LYS cc_start: 0.8445 (mttt) cc_final: 0.8165 (mtmt) REVERT: I 60 LYS cc_start: 0.8447 (ptpt) cc_final: 0.7855 (ptpt) REVERT: I 76 LYS cc_start: 0.7418 (mtmm) cc_final: 0.6901 (mtmm) REVERT: I 83 ILE cc_start: 0.8084 (mt) cc_final: 0.7807 (mm) REVERT: I 85 GLN cc_start: 0.8492 (mm-40) cc_final: 0.8260 (mm-40) REVERT: I 86 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7748 (tp30) REVERT: I 107 LYS cc_start: 0.8186 (pttt) cc_final: 0.7868 (pttm) REVERT: I 110 GLU cc_start: 0.7723 (tp30) cc_final: 0.7111 (tp30) REVERT: I 125 LYS cc_start: 0.8026 (ttpp) cc_final: 0.7766 (ttpp) REVERT: I 128 LYS cc_start: 0.8231 (mmmt) cc_final: 0.7958 (mmtp) REVERT: I 158 ILE cc_start: 0.8514 (mm) cc_final: 0.8051 (mt) REVERT: I 162 LYS cc_start: 0.8058 (ttmt) cc_final: 0.7711 (ttmt) REVERT: I 170 LEU cc_start: 0.8413 (mt) cc_final: 0.8180 (mt) REVERT: I 171 LYS cc_start: 0.8514 (ttmt) cc_final: 0.7880 (ttpt) REVERT: I 177 PHE cc_start: 0.7855 (t80) cc_final: 0.6883 (t80) REVERT: I 181 GLN cc_start: 0.7886 (mt0) cc_final: 0.7255 (mt0) REVERT: I 184 ARG cc_start: 0.7682 (mtt180) cc_final: 0.7419 (mtt180) REVERT: I 186 GLU cc_start: 0.6984 (mm-30) cc_final: 0.6623 (mm-30) REVERT: I 189 ASP cc_start: 0.7482 (m-30) cc_final: 0.7237 (m-30) REVERT: I 193 ILE cc_start: 0.7931 (mt) cc_final: 0.7629 (mp) REVERT: I 201 LYS cc_start: 0.7149 (ttmt) cc_final: 0.6655 (ttmt) REVERT: I 218 GLU cc_start: 0.7074 (tp30) cc_final: 0.6618 (tp30) REVERT: I 221 VAL cc_start: 0.8331 (t) cc_final: 0.7999 (m) REVERT: I 247 ASN cc_start: 0.8095 (m-40) cc_final: 0.7559 (m110) REVERT: I 255 ASP cc_start: 0.7396 (m-30) cc_final: 0.7082 (m-30) REVERT: I 258 SER cc_start: 0.8895 (m) cc_final: 0.8201 (t) REVERT: I 259 MET cc_start: 0.7974 (mtp) cc_final: 0.7546 (mtp) REVERT: I 260 MET cc_start: 0.7477 (mtp) cc_final: 0.7276 (mtp) REVERT: I 273 ASP cc_start: 0.7492 (m-30) cc_final: 0.7175 (m-30) REVERT: I 276 ARG cc_start: 0.7888 (mpt-90) cc_final: 0.7251 (mmm-85) REVERT: I 278 GLU cc_start: 0.7480 (mm-30) cc_final: 0.6963 (mm-30) REVERT: I 279 ILE cc_start: 0.8159 (mt) cc_final: 0.7846 (mt) REVERT: I 280 ASN cc_start: 0.8040 (m-40) cc_final: 0.7809 (m-40) REVERT: I 284 ASN cc_start: 0.7932 (m-40) cc_final: 0.7646 (m-40) REVERT: I 310 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7199 (mt-10) REVERT: I 313 THR cc_start: 0.7642 (m) cc_final: 0.7041 (p) REVERT: I 320 GLU cc_start: 0.7405 (mt-10) cc_final: 0.7056 (mt-10) REVERT: I 335 ASN cc_start: 0.7548 (t0) cc_final: 0.7178 (t0) REVERT: I 350 ILE cc_start: 0.8075 (mt) cc_final: 0.7784 (mt) REVERT: I 364 MET cc_start: 0.6908 (mtp) cc_final: 0.6536 (mtp) REVERT: I 371 MET cc_start: 0.8077 (mtt) cc_final: 0.7635 (mtm) REVERT: I 372 LYS cc_start: 0.8479 (mtpt) cc_final: 0.8099 (ttmm) REVERT: I 391 LEU cc_start: 0.7796 (tp) cc_final: 0.7570 (tp) REVERT: I 392 ASN cc_start: 0.7900 (m-40) cc_final: 0.7159 (m-40) REVERT: I 427 LYS cc_start: 0.8175 (tttt) cc_final: 0.7969 (tttt) REVERT: I 428 GLU cc_start: 0.7481 (pt0) cc_final: 0.7217 (pt0) REVERT: I 431 GLU cc_start: 0.7616 (mt-10) cc_final: 0.7309 (mt-10) REVERT: I 434 SER cc_start: 0.8300 (m) cc_final: 0.8061 (p) REVERT: J 43 SER cc_start: 0.8557 (t) cc_final: 0.8237 (m) REVERT: J 46 MET cc_start: 0.8171 (mmt) cc_final: 0.7840 (mmm) REVERT: J 62 MET cc_start: 0.7326 (ttt) cc_final: 0.6947 (ttm) REVERT: J 73 VAL cc_start: 0.8145 (t) cc_final: 0.7827 (p) REVERT: J 98 THR cc_start: 0.7914 (m) cc_final: 0.7698 (t) REVERT: J 103 ILE cc_start: 0.7721 (pt) cc_final: 0.7494 (pt) REVERT: J 107 GLU cc_start: 0.7735 (mt-10) cc_final: 0.7475 (mt-10) REVERT: J 134 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6403 (mt-10) REVERT: J 144 GLU cc_start: 0.7407 (tt0) cc_final: 0.7089 (tt0) REVERT: J 160 LYS cc_start: 0.7461 (mmtm) cc_final: 0.6581 (mmtm) REVERT: J 168 MET cc_start: 0.6907 (ptm) cc_final: 0.6615 (ptm) REVERT: J 171 ILE cc_start: 0.8071 (tt) cc_final: 0.7797 (tp) REVERT: J 173 ASP cc_start: 0.6640 (t0) cc_final: 0.6169 (t0) REVERT: J 178 MET cc_start: 0.8566 (tpp) cc_final: 0.7830 (tpp) REVERT: J 183 THR cc_start: 0.8012 (m) cc_final: 0.7775 (t) REVERT: J 188 GLN cc_start: 0.7018 (pt0) cc_final: 0.6598 (pt0) REVERT: J 191 ASP cc_start: 0.7145 (m-30) cc_final: 0.6718 (m-30) REVERT: J 201 LYS cc_start: 0.8070 (tptm) cc_final: 0.7787 (tttm) REVERT: J 204 LYS cc_start: 0.7467 (mtmm) cc_final: 0.7263 (mtmm) REVERT: J 205 LEU cc_start: 0.7796 (pp) cc_final: 0.7530 (pp) REVERT: J 232 LEU cc_start: 0.8308 (tp) cc_final: 0.7945 (tp) REVERT: J 248 ASP cc_start: 0.6726 (m-30) cc_final: 0.6328 (m-30) REVERT: J 251 ASN cc_start: 0.7536 (m-40) cc_final: 0.7239 (m110) REVERT: J 264 ASP cc_start: 0.6744 (m-30) cc_final: 0.6330 (m-30) REVERT: J 271 GLU cc_start: 0.6916 (mp0) cc_final: 0.6610 (mp0) REVERT: J 279 LYS cc_start: 0.8529 (tppt) cc_final: 0.8243 (tptt) REVERT: J 282 GLU cc_start: 0.7476 (tt0) cc_final: 0.7216 (tt0) REVERT: J 284 ARG cc_start: 0.7612 (ttp80) cc_final: 0.7271 (ttt180) REVERT: J 285 GLU cc_start: 0.7138 (mm-30) cc_final: 0.6631 (mm-30) REVERT: J 286 GLU cc_start: 0.7283 (mt-10) cc_final: 0.6093 (mt-10) REVERT: J 288 LYS cc_start: 0.8316 (mttm) cc_final: 0.7911 (mtmm) REVERT: J 299 ASP cc_start: 0.7396 (t0) cc_final: 0.7160 (t0) REVERT: J 300 GLU cc_start: 0.7005 (mp0) cc_final: 0.6260 (mp0) REVERT: J 303 MET cc_start: 0.7703 (mmp) cc_final: 0.7107 (mmm) REVERT: J 319 ASP cc_start: 0.7644 (p0) cc_final: 0.7380 (p0) REVERT: J 348 ILE cc_start: 0.7931 (tp) cc_final: 0.7442 (tp) REVERT: J 349 ASP cc_start: 0.7401 (p0) cc_final: 0.7189 (p0) REVERT: J 352 ASP cc_start: 0.7730 (m-30) cc_final: 0.7269 (m-30) REVERT: J 358 SER cc_start: 0.8861 (m) cc_final: 0.8555 (p) REVERT: J 362 TYR cc_start: 0.7494 (m-80) cc_final: 0.6959 (m-80) REVERT: J 369 GLN cc_start: 0.7734 (tp-100) cc_final: 0.7078 (tp40) REVERT: J 373 ILE cc_start: 0.8518 (mt) cc_final: 0.8285 (mp) REVERT: J 375 CYS cc_start: 0.8395 (m) cc_final: 0.7850 (m) REVERT: J 380 VAL cc_start: 0.8198 (t) cc_final: 0.7950 (t) REVERT: J 381 GLU cc_start: 0.7043 (mm-30) cc_final: 0.6817 (mm-30) REVERT: J 384 GLU cc_start: 0.7189 (mm-30) cc_final: 0.6846 (mm-30) REVERT: J 389 VAL cc_start: 0.8345 (t) cc_final: 0.8143 (p) REVERT: J 392 ARG cc_start: 0.7630 (ttp80) cc_final: 0.7352 (ttp80) REVERT: J 393 ILE cc_start: 0.8328 (mt) cc_final: 0.7883 (mm) REVERT: J 398 SER cc_start: 0.7100 (t) cc_final: 0.6617 (m) REVERT: J 407 THR cc_start: 0.8010 (p) cc_final: 0.7759 (t) REVERT: J 421 VAL cc_start: 0.8453 (t) cc_final: 0.8240 (t) REVERT: J 425 ASP cc_start: 0.7762 (m-30) cc_final: 0.7554 (m-30) REVERT: J 427 LYS cc_start: 0.7861 (mttm) cc_final: 0.7597 (mttm) REVERT: J 430 TYR cc_start: 0.7738 (t80) cc_final: 0.7008 (t80) REVERT: J 438 ARG cc_start: 0.7592 (mtm180) cc_final: 0.7341 (mtp180) REVERT: J 446 TYR cc_start: 0.7526 (m-80) cc_final: 0.7274 (m-80) REVERT: Q 85 HIS cc_start: 0.8251 (m90) cc_final: 0.7662 (m90) REVERT: Q 87 GLN cc_start: 0.7835 (tt0) cc_final: 0.7470 (tt0) REVERT: R 55 SER cc_start: 0.8721 (p) cc_final: 0.8471 (t) REVERT: R 62 MET cc_start: 0.7965 (mmm) cc_final: 0.7696 (mmm) REVERT: S 32 ARG cc_start: 0.8094 (ttp80) cc_final: 0.7801 (tmm-80) REVERT: S 33 LEU cc_start: 0.8285 (mt) cc_final: 0.8076 (mm) REVERT: S 35 ARG cc_start: 0.7928 (mtm110) cc_final: 0.7705 (ptp-110) REVERT: S 36 LYS cc_start: 0.8025 (mmtm) cc_final: 0.7629 (mmtm) REVERT: S 87 VAL cc_start: 0.8844 (t) cc_final: 0.8492 (p) REVERT: T 63 ASN cc_start: 0.7883 (t0) cc_final: 0.7680 (t0) REVERT: T 70 PHE cc_start: 0.8376 (t80) cc_final: 0.8072 (t80) REVERT: T 76 GLU cc_start: 0.7045 (tp30) cc_final: 0.6723 (tp30) REVERT: T 78 SER cc_start: 0.8681 (p) cc_final: 0.8378 (p) REVERT: T 80 LEU cc_start: 0.8848 (mt) cc_final: 0.8552 (mt) REVERT: T 82 HIS cc_start: 0.7891 (t-90) cc_final: 0.7685 (t-170) REVERT: T 84 ASN cc_start: 0.8306 (m110) cc_final: 0.8031 (m110) REVERT: T 85 LYS cc_start: 0.8526 (mttm) cc_final: 0.8300 (mttm) REVERT: T 100 LEU cc_start: 0.8479 (mt) cc_final: 0.8065 (mt) REVERT: T 108 LYS cc_start: 0.8288 (mtmm) cc_final: 0.7825 (mtmm) REVERT: T 116 LYS cc_start: 0.8711 (ttmt) cc_final: 0.8364 (ttmm) REVERT: U 68 GLN cc_start: 0.8581 (tt0) cc_final: 0.8239 (tt0) REVERT: U 89 VAL cc_start: 0.9100 (t) cc_final: 0.8891 (m) REVERT: U 94 GLU cc_start: 0.7684 (mm-30) cc_final: 0.7140 (mm-30) REVERT: U 97 GLU cc_start: 0.7303 (mt-10) cc_final: 0.7098 (mt-10) REVERT: U 99 TYR cc_start: 0.8232 (t80) cc_final: 0.7653 (t80) REVERT: U 105 GLU cc_start: 0.7312 (tt0) cc_final: 0.6985 (tt0) REVERT: U 108 ASN cc_start: 0.8195 (t0) cc_final: 0.7952 (t0) REVERT: U 109 LEU cc_start: 0.8352 (mp) cc_final: 0.7993 (mt) REVERT: U 130 ILE cc_start: 0.8669 (mt) cc_final: 0.8457 (mt) REVERT: V 64 ASN cc_start: 0.8575 (m-40) cc_final: 0.8282 (m-40) REVERT: V 67 ARG cc_start: 0.7903 (ttm-80) cc_final: 0.7660 (ttm-80) REVERT: V 68 ASP cc_start: 0.7575 (m-30) cc_final: 0.7183 (m-30) REVERT: V 71 THR cc_start: 0.8905 (m) cc_final: 0.8481 (p) REVERT: V 72 TYR cc_start: 0.8583 (m-80) cc_final: 0.8213 (m-80) REVERT: V 88 TYR cc_start: 0.7815 (m-10) cc_final: 0.7600 (m-80) REVERT: V 91 LYS cc_start: 0.8554 (tttp) cc_final: 0.8336 (tttp) REVERT: W 52 ARG cc_start: 0.8103 (mtm-85) cc_final: 0.7820 (mtm-85) REVERT: W 60 LEU cc_start: 0.8432 (mt) cc_final: 0.8101 (mt) REVERT: W 68 GLN cc_start: 0.8310 (tt0) cc_final: 0.8094 (tt0) REVERT: W 120 MET cc_start: 0.7986 (mtt) cc_final: 0.7601 (mtm) REVERT: W 126 LEU cc_start: 0.8241 (tp) cc_final: 0.7921 (tp) REVERT: W 130 ILE cc_start: 0.8598 (mt) cc_final: 0.8386 (mt) REVERT: X 27 GLN cc_start: 0.8587 (mm110) cc_final: 0.8352 (mm-40) REVERT: X 96 THR cc_start: 0.8554 (p) cc_final: 0.8323 (t) REVERT: X 97 LEU cc_start: 0.8738 (tp) cc_final: 0.8475 (tp) outliers start: 0 outliers final: 0 residues processed: 1842 average time/residue: 0.3189 time to fit residues: 912.6599 Evaluate side-chains 1652 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1652 time to evaluate : 1.508 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 432 optimal weight: 0.8980 chunk 197 optimal weight: 7.9990 chunk 388 optimal weight: 4.9990 chunk 455 optimal weight: 0.8980 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 0.9990 chunk 132 optimal weight: 4.9990 chunk 261 optimal weight: 3.9990 chunk 248 optimal weight: 0.1980 chunk 207 optimal weight: 0.9980 chunk 470 optimal weight: 7.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 819 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1964 GLN A2003 GLN C 369 ASN E 305 HIS E 408 GLN F 44 GLN F 275 GLN F 441 GLN G 335 ASN G 373 GLN G 380 GLN ** H 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 115 ASN I 385 ASN I 393 HIS I 408 GLN J 441 GLN U 85 GLN W 55 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.111084 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3168 r_free = 0.3168 target = 0.094693 restraints weight = 76346.384| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3218 r_free = 0.3218 target = 0.097708 restraints weight = 33867.438| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.099654 restraints weight = 18701.425| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.100916 restraints weight = 11987.810| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3284 r_free = 0.3284 target = 0.101701 restraints weight = 8766.713| |-----------------------------------------------------------------------------| r_work (final): 0.3265 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7483 moved from start: 0.1598 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 43177 Z= 0.163 Angle : 0.604 8.766 59256 Z= 0.320 Chirality : 0.044 0.298 6751 Planarity : 0.005 0.073 6807 Dihedral : 20.271 174.676 7709 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 7.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.63 % Favored : 98.37 % Rotamer: Outliers : 1.78 % Allowed : 10.66 % Favored : 87.57 % 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: 1.71 (0.12), residues: 4663 helix: 1.83 (0.11), residues: 2318 sheet: 0.66 (0.19), residues: 691 loop : 0.50 (0.15), residues: 1654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG B 185 TYR 0.028 0.002 TYR C 152 PHE 0.022 0.001 PHE I 312 TRP 0.016 0.002 TRP A 712 HIS 0.015 0.001 HIS C 312 Details of bonding type rmsd/Z covalent geometry : bond 0.00325 / 0.16 (43169) covalent geometry : angle 0.60321 / 0.32 (59247) hydrogen bonds : bond 0.04593 / 3.11 ( 2065) hydrogen bonds : angle 4.10946 / 3.00 ( 5700) metal coordination : bond 0.01395 / 0.45 ( 8) metal coordination : angle 1.84629 / 0.99 ( 9) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1754 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 1682 time to evaluate : 1.611 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 619 ARG cc_start: 0.7238 (mtt180) cc_final: 0.6793 (mtt90) REVERT: A 622 GLN cc_start: 0.7929 (mt0) cc_final: 0.7558 (mt0) REVERT: A 627 ASP cc_start: 0.7126 (t70) cc_final: 0.6736 (t70) REVERT: A 634 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7590 (mt-10) REVERT: A 667 TRP cc_start: 0.7116 (m100) cc_final: 0.6794 (m-10) REVERT: A 680 LEU cc_start: 0.8642 (tp) cc_final: 0.7944 (tp) REVERT: A 683 GLU cc_start: 0.7747 (tm-30) cc_final: 0.7264 (tm-30) REVERT: A 694 LYS cc_start: 0.7765 (mttt) cc_final: 0.7431 (mtmm) REVERT: A 703 LYS cc_start: 0.8648 (mtpp) cc_final: 0.8277 (mtpp) REVERT: A 720 VAL cc_start: 0.8696 (t) cc_final: 0.8484 (p) REVERT: A 725 TYR cc_start: 0.7941 (m-80) cc_final: 0.7736 (m-80) REVERT: A 726 LYS cc_start: 0.8760 (mmmm) cc_final: 0.8453 (tppp) REVERT: A 728 VAL cc_start: 0.8635 (t) cc_final: 0.8395 (p) REVERT: A 733 GLN cc_start: 0.8297 (mm-40) cc_final: 0.8063 (mm-40) REVERT: A 746 ASP cc_start: 0.7237 (t0) cc_final: 0.6512 (t0) REVERT: A 747 GLU cc_start: 0.7145 (mm-30) cc_final: 0.6361 (mm-30) REVERT: A 757 GLN cc_start: 0.7745 (tt0) cc_final: 0.7515 (mt0) REVERT: A 781 SER cc_start: 0.8127 (t) cc_final: 0.7641 (m) REVERT: A 804 LYS cc_start: 0.8786 (tttt) cc_final: 0.8481 (ttmm) REVERT: A 805 GLU cc_start: 0.7995 (tp30) cc_final: 0.7767 (tp30) REVERT: A 806 TRP cc_start: 0.7284 (m-10) cc_final: 0.7047 (m-90) REVERT: A 823 GLU cc_start: 0.7060 (tm-30) cc_final: 0.6635 (tm-30) REVERT: A 827 LYS cc_start: 0.8778 (mtpt) cc_final: 0.8159 (mtpt) REVERT: A 832 VAL cc_start: 0.8406 (t) cc_final: 0.8096 (p) REVERT: A 842 LYS cc_start: 0.8356 (mtmm) cc_final: 0.8038 (mtmm) REVERT: A 849 MET cc_start: 0.7440 (tpp) cc_final: 0.7143 (tpp) REVERT: A 939 GLN cc_start: 0.7759 (mm-40) cc_final: 0.7515 (mm110) REVERT: A 964 LEU cc_start: 0.8562 (mt) cc_final: 0.8276 (tp) REVERT: A 972 ARG cc_start: 0.6569 (ttp80) cc_final: 0.6211 (ttp80) REVERT: A 973 VAL cc_start: 0.7826 (t) cc_final: 0.6692 (m) REVERT: A 976 GLU cc_start: 0.7555 (mt-10) cc_final: 0.7139 (mt-10) REVERT: A 1890 GLU cc_start: 0.7694 (mm-30) cc_final: 0.7185 (tp30) REVERT: A 1892 LYS cc_start: 0.8019 (ttmm) cc_final: 0.7813 (ttmt) REVERT: A 1893 ARG cc_start: 0.7537 (mtt180) cc_final: 0.7131 (ttm-80) REVERT: A 1899 GLU cc_start: 0.7084 (tm-30) cc_final: 0.6272 (tm-30) REVERT: A 1906 GLN cc_start: 0.8211 (mm110) cc_final: 0.7787 (mt0) REVERT: A 1926 CYS cc_start: 0.7640 (m) cc_final: 0.7422 (m) REVERT: A 1936 ILE cc_start: 0.7983 (mm) cc_final: 0.7548 (mm) REVERT: A 1957 ARG cc_start: 0.7804 (mtp180) cc_final: 0.7465 (mtm-85) REVERT: A 1974 GLU cc_start: 0.7127 (mm-30) cc_final: 0.6834 (mm-30) REVERT: A 1990 LEU cc_start: 0.8406 (tp) cc_final: 0.8171 (tt) REVERT: A 2023 ARG cc_start: 0.7446 (mmm160) cc_final: 0.6938 (mmm160) REVERT: A 2029 ARG cc_start: 0.7033 (mmm-85) cc_final: 0.6422 (mmm-85) REVERT: A 2032 PHE cc_start: 0.8048 (m-80) cc_final: 0.7755 (m-80) REVERT: A 2041 ASP cc_start: 0.7138 (m-30) cc_final: 0.6827 (t0) REVERT: A 2073 ASP cc_start: 0.7470 (m-30) cc_final: 0.7190 (m-30) REVERT: A 2076 GLU cc_start: 0.6922 (mt-10) cc_final: 0.6381 (mt-10) REVERT: A 2109 LYS cc_start: 0.8255 (mmtp) cc_final: 0.7959 (mmtp) REVERT: A 2150 ASP cc_start: 0.6968 (m-30) cc_final: 0.6548 (m-30) REVERT: A 2182 GLN cc_start: 0.7602 (mt0) cc_final: 0.7200 (mt0) REVERT: A 2188 ASP cc_start: 0.6806 (m-30) cc_final: 0.6577 (m-30) REVERT: B 185 ARG cc_start: 0.7955 (mmt-90) cc_final: 0.7492 (mmt-90) REVERT: B 275 GLU cc_start: 0.7562 (tp30) cc_final: 0.7115 (tp30) REVERT: C 1 MET cc_start: 0.3151 (tmm) cc_final: 0.2924 (tmm) REVERT: C 7 ASP cc_start: 0.6021 (t0) cc_final: 0.5688 (t0) REVERT: C 23 SER cc_start: 0.7325 (m) cc_final: 0.6983 (p) REVERT: C 25 ILE cc_start: 0.8295 (mt) cc_final: 0.8073 (mm) REVERT: C 38 LYS cc_start: 0.8035 (tttt) cc_final: 0.7422 (tttt) REVERT: C 40 PHE cc_start: 0.7886 (m-80) cc_final: 0.7629 (m-10) REVERT: C 72 ARG cc_start: 0.7676 (tpp80) cc_final: 0.6821 (mmm-85) REVERT: C 76 ASP cc_start: 0.7558 (m-30) cc_final: 0.7181 (m-30) REVERT: C 81 LYS cc_start: 0.7863 (tppp) cc_final: 0.7064 (tppp) REVERT: C 84 TYR cc_start: 0.7315 (m-80) cc_final: 0.7028 (m-10) REVERT: C 98 PRO cc_start: 0.8594 (Cg_exo) cc_final: 0.8352 (Cg_endo) REVERT: C 106 GLN cc_start: 0.8480 (mt0) cc_final: 0.7961 (mt0) REVERT: C 107 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7853 (mt-10) REVERT: C 109 MET cc_start: 0.7492 (mmm) cc_final: 0.7253 (mmm) REVERT: C 145 CYS cc_start: 0.7177 (p) cc_final: 0.6966 (t) REVERT: C 152 TYR cc_start: 0.7518 (t80) cc_final: 0.7313 (t80) REVERT: C 166 LYS cc_start: 0.5754 (mmtt) cc_final: 0.5446 (mmtt) REVERT: C 168 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7219 (mm-30) REVERT: C 178 LYS cc_start: 0.7930 (ttmt) cc_final: 0.7703 (ttmt) REVERT: C 181 THR cc_start: 0.7932 (m) cc_final: 0.7595 (p) REVERT: C 185 LYS cc_start: 0.8039 (OUTLIER) cc_final: 0.7678 (mtmm) REVERT: C 217 TYR cc_start: 0.7539 (m-80) cc_final: 0.7008 (m-80) REVERT: C 218 ARG cc_start: 0.6395 (ttp80) cc_final: 0.5908 (ttp80) REVERT: C 219 ASP cc_start: 0.7567 (m-30) cc_final: 0.7336 (m-30) REVERT: C 221 ASP cc_start: 0.7693 (m-30) cc_final: 0.7329 (m-30) REVERT: C 222 ILE cc_start: 0.8789 (mm) cc_final: 0.8576 (mt) REVERT: C 230 ASN cc_start: 0.8065 (t0) cc_final: 0.7729 (t0) REVERT: C 246 LYS cc_start: 0.7947 (mmmt) cc_final: 0.7284 (mmmt) REVERT: C 248 PHE cc_start: 0.8670 (p90) cc_final: 0.8190 (p90) REVERT: C 255 MET cc_start: 0.6136 (ttm) cc_final: 0.5690 (ttm) REVERT: C 279 GLU cc_start: 0.7461 (tp30) cc_final: 0.7128 (tp30) REVERT: C 280 ILE cc_start: 0.7793 (mt) cc_final: 0.7471 (mm) REVERT: C 292 MET cc_start: 0.7861 (ptp) cc_final: 0.7642 (ptp) REVERT: C 315 LYS cc_start: 0.7846 (OUTLIER) cc_final: 0.7559 (ttpp) REVERT: C 341 THR cc_start: 0.8517 (m) cc_final: 0.8055 (p) REVERT: C 364 LYS cc_start: 0.8860 (ttpp) cc_final: 0.8597 (ptmm) REVERT: C 393 LYS cc_start: 0.8208 (mttt) cc_final: 0.7910 (mtpp) REVERT: D 30 ARG cc_start: 0.7366 (ttm170) cc_final: 0.7127 (ttm170) REVERT: E 21 VAL cc_start: 0.8212 (t) cc_final: 0.7948 (p) REVERT: E 22 LYS cc_start: 0.8279 (mmtp) cc_final: 0.8011 (mmtp) REVERT: E 59 LYS cc_start: 0.7686 (mtmt) cc_final: 0.7465 (mtmm) REVERT: E 64 ARG cc_start: 0.7676 (mmt90) cc_final: 0.7391 (mmm-85) REVERT: E 76 LYS cc_start: 0.7702 (mtmm) cc_final: 0.7239 (mttp) REVERT: E 81 LEU cc_start: 0.8255 (mt) cc_final: 0.8005 (mm) REVERT: E 85 GLN cc_start: 0.8435 (mm-40) cc_final: 0.8147 (mm-40) REVERT: E 100 GLU cc_start: 0.7125 (mt-10) cc_final: 0.6814 (mt-10) REVERT: E 105 GLU cc_start: 0.7337 (mt-10) cc_final: 0.6873 (mt-10) REVERT: E 118 ARG cc_start: 0.6780 (mtp85) cc_final: 0.6322 (mtp85) REVERT: E 127 THR cc_start: 0.8375 (m) cc_final: 0.8079 (p) REVERT: E 131 TYR cc_start: 0.8123 (m-80) cc_final: 0.7827 (m-80) REVERT: E 134 GLU cc_start: 0.7298 (tt0) cc_final: 0.6508 (tt0) REVERT: E 162 LYS cc_start: 0.8364 (ptmt) cc_final: 0.7981 (ptmt) REVERT: E 168 LYS cc_start: 0.8094 (ttmt) cc_final: 0.7891 (tttp) REVERT: E 176 ILE cc_start: 0.8426 (mt) cc_final: 0.8098 (mm) REVERT: E 182 LYS cc_start: 0.8177 (mtmt) cc_final: 0.7684 (mttt) REVERT: E 183 GLU cc_start: 0.6932 (mm-30) cc_final: 0.6587 (mm-30) REVERT: E 186 GLU cc_start: 0.7074 (mt-10) cc_final: 0.6811 (mt-10) REVERT: E 189 ASP cc_start: 0.7453 (m-30) cc_final: 0.7061 (m-30) REVERT: E 205 ARG cc_start: 0.7825 (tpt-90) cc_final: 0.7547 (tpt-90) REVERT: E 206 CYS cc_start: 0.8189 (t) cc_final: 0.7414 (t) REVERT: E 225 LYS cc_start: 0.8388 (mmtt) cc_final: 0.8030 (mmtt) REVERT: E 267 LYS cc_start: 0.7550 (mttp) cc_final: 0.7239 (mttp) REVERT: E 268 LYS cc_start: 0.7817 (mttt) cc_final: 0.7441 (mtmt) REVERT: E 281 LYS cc_start: 0.8246 (mttt) cc_final: 0.7939 (mtpp) REVERT: E 302 ASP cc_start: 0.6604 (t0) cc_final: 0.6348 (t0) REVERT: E 320 GLU cc_start: 0.7365 (mt-10) cc_final: 0.7126 (mt-10) REVERT: E 333 ARG cc_start: 0.7839 (mmt-90) cc_final: 0.7226 (mpt180) REVERT: E 359 MET cc_start: 0.7434 (mtm) cc_final: 0.7216 (mtp) REVERT: E 372 LYS cc_start: 0.8215 (mtpt) cc_final: 0.7996 (ttpp) REVERT: E 388 GLU cc_start: 0.7323 (tp30) cc_final: 0.6328 (tp30) REVERT: E 389 GLU cc_start: 0.7389 (tt0) cc_final: 0.6704 (tt0) REVERT: E 392 ASN cc_start: 0.7927 (m-40) cc_final: 0.7155 (m110) REVERT: E 400 LYS cc_start: 0.7601 (ptpt) cc_final: 0.7304 (ptpt) REVERT: E 401 THR cc_start: 0.8156 (p) cc_final: 0.7772 (p) REVERT: E 408 GLN cc_start: 0.7496 (mt0) cc_final: 0.7232 (mt0) REVERT: E 416 LEU cc_start: 0.8214 (mt) cc_final: 0.7715 (mt) REVERT: E 420 ASN cc_start: 0.8298 (m-40) cc_final: 0.7842 (m110) REVERT: E 442 SER cc_start: 0.7875 (m) cc_final: 0.7576 (p) REVERT: E 445 LYS cc_start: 0.8135 (mmtp) cc_final: 0.7796 (mmtp) REVERT: E 446 ILE cc_start: 0.8284 (mt) cc_final: 0.7935 (tp) REVERT: F 19 ILE cc_start: 0.8363 (tp) cc_final: 0.7895 (tp) REVERT: F 38 GLU cc_start: 0.7627 (mm-30) cc_final: 0.7348 (mm-30) REVERT: F 59 VAL cc_start: 0.7558 (t) cc_final: 0.7285 (p) REVERT: F 81 THR cc_start: 0.7524 (p) cc_final: 0.6899 (m) REVERT: F 98 THR cc_start: 0.7684 (m) cc_final: 0.7403 (p) REVERT: F 133 GLU cc_start: 0.6884 (pt0) cc_final: 0.6591 (pt0) REVERT: F 147 ILE cc_start: 0.7926 (mt) cc_final: 0.7553 (tt) REVERT: F 156 SER cc_start: 0.7635 (t) cc_final: 0.7354 (p) REVERT: F 162 THR cc_start: 0.8451 (m) cc_final: 0.8058 (p) REVERT: F 164 LYS cc_start: 0.7658 (tttt) cc_final: 0.7429 (tttt) REVERT: F 171 ILE cc_start: 0.8438 (mt) cc_final: 0.8098 (tt) REVERT: F 184 LYS cc_start: 0.7930 (mmtm) cc_final: 0.7501 (mmtm) REVERT: F 192 VAL cc_start: 0.8530 (t) cc_final: 0.8202 (p) REVERT: F 197 LYS cc_start: 0.8082 (mtpt) cc_final: 0.7710 (mtpp) REVERT: F 218 MET cc_start: 0.6782 (tpp) cc_final: 0.6400 (ttt) REVERT: F 225 VAL cc_start: 0.7937 (t) cc_final: 0.7667 (m) REVERT: F 233 GLN cc_start: 0.8112 (tt0) cc_final: 0.7870 (tt0) REVERT: F 234 LYS cc_start: 0.7791 (mttt) cc_final: 0.7478 (mttt) REVERT: F 238 VAL cc_start: 0.8610 (t) cc_final: 0.8349 (m) REVERT: F 279 LYS cc_start: 0.8189 (tppp) cc_final: 0.7766 (tptm) REVERT: F 286 GLU cc_start: 0.6910 (mt-10) cc_final: 0.6662 (mt-10) REVERT: F 288 LYS cc_start: 0.8172 (tttt) cc_final: 0.7763 (tttm) REVERT: F 290 GLU cc_start: 0.6935 (pt0) cc_final: 0.6691 (pt0) REVERT: F 300 GLU cc_start: 0.7199 (mm-30) cc_final: 0.6413 (mm-30) REVERT: F 306 ILE cc_start: 0.8233 (tp) cc_final: 0.7865 (tt) REVERT: F 362 TYR cc_start: 0.7375 (m-80) cc_final: 0.7080 (m-80) REVERT: F 369 GLN cc_start: 0.7736 (tp40) cc_final: 0.7513 (tp40) REVERT: F 382 MET cc_start: 0.7378 (ttm) cc_final: 0.7067 (mtm) REVERT: F 396 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6506 (mt-10) REVERT: F 404 GLN cc_start: 0.7605 (mt0) cc_final: 0.7382 (mt0) REVERT: F 414 ARG cc_start: 0.7837 (mtp-110) cc_final: 0.7610 (mtp-110) REVERT: F 416 ARG cc_start: 0.8165 (ptt90) cc_final: 0.7581 (ptt-90) REVERT: F 417 LYS cc_start: 0.8457 (mttm) cc_final: 0.8025 (mttm) REVERT: F 426 ILE cc_start: 0.8318 (mt) cc_final: 0.8094 (mm) REVERT: F 427 LYS cc_start: 0.8204 (mmtt) cc_final: 0.7897 (mmtt) REVERT: F 430 TYR cc_start: 0.8020 (t80) cc_final: 0.7815 (t80) REVERT: F 441 GLN cc_start: 0.8130 (tp40) cc_final: 0.7816 (tp-100) REVERT: F 445 GLU cc_start: 0.7175 (mm-30) cc_final: 0.6650 (mm-30) REVERT: F 452 PHE cc_start: 0.7509 (m-80) cc_final: 0.7098 (m-10) REVERT: G 22 LYS cc_start: 0.8476 (mmmm) cc_final: 0.8238 (mmtp) REVERT: G 27 ASP cc_start: 0.7518 (t70) cc_final: 0.7210 (t0) REVERT: G 34 GLN cc_start: 0.7846 (tm-30) cc_final: 0.7616 (tm-30) REVERT: G 54 GLU cc_start: 0.7291 (mm-30) cc_final: 0.6976 (mm-30) REVERT: G 61 MET cc_start: 0.7968 (mmt) cc_final: 0.7489 (mmm) REVERT: G 86 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7171 (mm-30) REVERT: G 97 VAL cc_start: 0.8272 (m) cc_final: 0.7617 (m) REVERT: G 100 GLU cc_start: 0.7133 (mt-10) cc_final: 0.6894 (mt-10) REVERT: G 102 TYR cc_start: 0.8109 (m-80) cc_final: 0.7811 (m-80) REVERT: G 105 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6480 (mt-10) REVERT: G 110 GLU cc_start: 0.7803 (tp30) cc_final: 0.6801 (tp30) REVERT: G 113 MET cc_start: 0.7737 (tpt) cc_final: 0.7174 (tpt) REVERT: G 114 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7069 (tt0) REVERT: G 116 PHE cc_start: 0.7979 (m-80) cc_final: 0.7541 (m-80) REVERT: G 118 ARG cc_start: 0.7035 (mtt90) cc_final: 0.6596 (mtt90) REVERT: G 125 LYS cc_start: 0.8297 (mtmt) cc_final: 0.7464 (mtpp) REVERT: G 126 GLU cc_start: 0.7287 (mt-10) cc_final: 0.6569 (tt0) REVERT: G 128 LYS cc_start: 0.8313 (tttt) cc_final: 0.7543 (tptm) REVERT: G 158 ILE cc_start: 0.8489 (mt) cc_final: 0.8261 (mp) REVERT: G 161 LEU cc_start: 0.8211 (mt) cc_final: 0.7956 (mt) REVERT: G 165 LYS cc_start: 0.7899 (pttp) cc_final: 0.7433 (ptmm) REVERT: G 168 LYS cc_start: 0.7200 (tttm) cc_final: 0.6577 (ttmm) REVERT: G 186 GLU cc_start: 0.7592 (mt-10) cc_final: 0.7349 (mt-10) REVERT: G 202 ARG cc_start: 0.7573 (ttt-90) cc_final: 0.7329 (ttt-90) REVERT: G 230 LYS cc_start: 0.7480 (mttp) cc_final: 0.7255 (mttm) REVERT: G 231 LYS cc_start: 0.7928 (ptmt) cc_final: 0.7651 (ptmm) REVERT: G 235 ILE cc_start: 0.8562 (mp) cc_final: 0.8308 (mm) REVERT: G 258 SER cc_start: 0.8405 (m) cc_final: 0.7539 (p) REVERT: G 259 MET cc_start: 0.7481 (mmt) cc_final: 0.7019 (mmm) REVERT: G 268 LYS cc_start: 0.7788 (mttt) cc_final: 0.7301 (mtmt) REVERT: G 273 ASP cc_start: 0.7022 (m-30) cc_final: 0.6772 (m-30) REVERT: G 281 LYS cc_start: 0.8037 (mtpp) cc_final: 0.7568 (mtpp) REVERT: G 302 ASP cc_start: 0.7236 (t0) cc_final: 0.6765 (t0) REVERT: G 303 GLU cc_start: 0.7023 (mm-30) cc_final: 0.6718 (mm-30) REVERT: G 308 ASP cc_start: 0.6816 (p0) cc_final: 0.5745 (p0) REVERT: G 311 CYS cc_start: 0.8386 (m) cc_final: 0.8091 (m) REVERT: G 320 GLU cc_start: 0.6942 (mt-10) cc_final: 0.6551 (mm-30) REVERT: G 323 ILE cc_start: 0.7956 (mt) cc_final: 0.7528 (mm) REVERT: G 326 ILE cc_start: 0.8635 (mt) cc_final: 0.8368 (tt) REVERT: G 332 ASN cc_start: 0.8530 (p0) cc_final: 0.8033 (p0) REVERT: G 366 TYR cc_start: 0.8067 (m-80) cc_final: 0.7779 (m-80) REVERT: G 376 LYS cc_start: 0.8643 (tptp) cc_final: 0.8405 (tptm) REVERT: G 396 GLU cc_start: 0.7173 (mt-10) cc_final: 0.6866 (mt-10) REVERT: G 397 ILE cc_start: 0.8041 (mm) cc_final: 0.7796 (mt) REVERT: G 404 ARG cc_start: 0.7198 (mtt90) cc_final: 0.6939 (mtt-85) REVERT: G 416 LEU cc_start: 0.8337 (tp) cc_final: 0.8051 (tt) REVERT: G 424 SER cc_start: 0.8302 (t) cc_final: 0.8048 (p) REVERT: G 432 GLU cc_start: 0.6963 (tt0) cc_final: 0.6641 (tt0) REVERT: G 445 LYS cc_start: 0.8512 (mttm) cc_final: 0.8057 (mtpp) REVERT: G 446 ILE cc_start: 0.8305 (mt) cc_final: 0.8079 (tp) REVERT: G 447 LEU cc_start: 0.8148 (mt) cc_final: 0.7661 (mp) REVERT: H 18 ARG cc_start: 0.7116 (mtp85) cc_final: 0.6909 (mmm-85) REVERT: H 19 ILE cc_start: 0.8697 (tt) cc_final: 0.8178 (tp) REVERT: H 37 LEU cc_start: 0.8527 (mt) cc_final: 0.8233 (mt) REVERT: H 38 GLU cc_start: 0.7807 (mm-30) cc_final: 0.7432 (mm-30) REVERT: H 41 GLN cc_start: 0.7959 (tp40) cc_final: 0.7694 (tp40) REVERT: H 54 ARG cc_start: 0.7772 (ttt90) cc_final: 0.6932 (mtp180) REVERT: H 67 LYS cc_start: 0.7841 (mttt) cc_final: 0.7630 (mttt) REVERT: H 111 LEU cc_start: 0.8548 (mp) cc_final: 0.8255 (mp) REVERT: H 115 LYS cc_start: 0.7872 (mtmm) cc_final: 0.7526 (mtmm) REVERT: H 117 GLU cc_start: 0.7533 (tp30) cc_final: 0.7150 (tp30) REVERT: H 121 GLN cc_start: 0.8029 (mt0) cc_final: 0.7607 (mt0) REVERT: H 132 LYS cc_start: 0.8451 (ttmm) cc_final: 0.8205 (ttmm) REVERT: H 135 THR cc_start: 0.7927 (m) cc_final: 0.7630 (p) REVERT: H 136 GLU cc_start: 0.7373 (tp30) cc_final: 0.6085 (tp30) REVERT: H 160 LYS cc_start: 0.8134 (mttt) cc_final: 0.7910 (mttt) REVERT: H 161 LEU cc_start: 0.8574 (tp) cc_final: 0.8338 (tp) REVERT: H 163 LEU cc_start: 0.8210 (mt) cc_final: 0.7942 (mt) REVERT: H 168 MET cc_start: 0.6930 (ttm) cc_final: 0.6571 (ttm) REVERT: H 178 MET cc_start: 0.7604 (tpp) cc_final: 0.7353 (tpp) REVERT: H 184 LYS cc_start: 0.8295 (ttpt) cc_final: 0.7951 (ttpt) REVERT: H 192 VAL cc_start: 0.8167 (t) cc_final: 0.7730 (m) REVERT: H 197 LYS cc_start: 0.7707 (mtpt) cc_final: 0.7412 (mtpt) REVERT: H 204 LYS cc_start: 0.8157 (mtpt) cc_final: 0.7886 (mtpt) REVERT: H 234 LYS cc_start: 0.7214 (mttp) cc_final: 0.6895 (mttp) REVERT: H 246 GLU cc_start: 0.7403 (mt-10) cc_final: 0.6841 (mt-10) REVERT: H 255 GLN cc_start: 0.8003 (mm110) cc_final: 0.7655 (mp10) REVERT: H 279 LYS cc_start: 0.8525 (tppt) cc_final: 0.8105 (tppt) REVERT: H 282 GLU cc_start: 0.7263 (tt0) cc_final: 0.7041 (tt0) REVERT: H 290 GLU cc_start: 0.6823 (tt0) cc_final: 0.6429 (tt0) REVERT: H 303 MET cc_start: 0.7345 (mmp) cc_final: 0.7062 (tpp) REVERT: H 305 ASP cc_start: 0.7237 (m-30) cc_final: 0.6644 (m-30) REVERT: H 307 GLU cc_start: 0.7494 (mm-30) cc_final: 0.7226 (mm-30) REVERT: H 308 SER cc_start: 0.7820 (m) cc_final: 0.7432 (p) REVERT: H 319 ASP cc_start: 0.7603 (p0) cc_final: 0.7389 (t70) REVERT: H 349 ASP cc_start: 0.7111 (p0) cc_final: 0.6741 (p0) REVERT: H 351 LEU cc_start: 0.7977 (mt) cc_final: 0.7632 (mt) REVERT: H 358 SER cc_start: 0.8523 (m) cc_final: 0.8276 (t) REVERT: H 362 TYR cc_start: 0.7854 (m-80) cc_final: 0.7556 (m-80) REVERT: H 368 LYS cc_start: 0.8556 (ttmt) cc_final: 0.8136 (ttpp) REVERT: H 376 GLU cc_start: 0.6994 (tp30) cc_final: 0.6649 (tp30) REVERT: H 380 VAL cc_start: 0.8210 (t) cc_final: 0.7957 (p) REVERT: H 382 MET cc_start: 0.6765 (mtp) cc_final: 0.6512 (mtp) REVERT: H 387 TYR cc_start: 0.8408 (m-80) cc_final: 0.8013 (m-80) REVERT: H 393 ILE cc_start: 0.8205 (mt) cc_final: 0.7850 (mm) REVERT: H 417 LYS cc_start: 0.7924 (mtmt) cc_final: 0.7611 (mtmt) REVERT: H 426 ILE cc_start: 0.8459 (mt) cc_final: 0.8236 (mm) REVERT: H 444 LYS cc_start: 0.8172 (mttp) cc_final: 0.7882 (tttp) REVERT: I 21 VAL cc_start: 0.7913 (t) cc_final: 0.7589 (p) REVERT: I 52 ILE cc_start: 0.8246 (mm) cc_final: 0.8034 (mt) REVERT: I 57 LYS cc_start: 0.8530 (mttt) cc_final: 0.8167 (mttm) REVERT: I 60 LYS cc_start: 0.8391 (ptpt) cc_final: 0.7871 (ptpt) REVERT: I 76 LYS cc_start: 0.7414 (mtmm) cc_final: 0.7008 (mtmm) REVERT: I 81 LEU cc_start: 0.8660 (mt) cc_final: 0.8452 (mm) REVERT: I 83 ILE cc_start: 0.8160 (mt) cc_final: 0.7858 (mm) REVERT: I 85 GLN cc_start: 0.8459 (mm-40) cc_final: 0.8207 (mm-40) REVERT: I 110 GLU cc_start: 0.7632 (tp30) cc_final: 0.7361 (tp30) REVERT: I 125 LYS cc_start: 0.7998 (ttpp) cc_final: 0.7731 (ttpp) REVERT: I 128 LYS cc_start: 0.8146 (mmmt) cc_final: 0.7485 (mmmm) REVERT: I 129 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6670 (mt-10) REVERT: I 137 GLU cc_start: 0.7083 (OUTLIER) cc_final: 0.6813 (tm-30) REVERT: I 142 GLU cc_start: 0.6363 (tm-30) cc_final: 0.6001 (tm-30) REVERT: I 158 ILE cc_start: 0.8608 (mm) cc_final: 0.7854 (mt) REVERT: I 170 LEU cc_start: 0.8494 (mt) cc_final: 0.8254 (mt) REVERT: I 171 LYS cc_start: 0.8559 (ttmt) cc_final: 0.7882 (ttpt) REVERT: I 177 PHE cc_start: 0.7851 (t80) cc_final: 0.6941 (t80) REVERT: I 181 GLN cc_start: 0.7693 (mt0) cc_final: 0.7216 (mt0) REVERT: I 184 ARG cc_start: 0.7533 (mtt180) cc_final: 0.7301 (mtt180) REVERT: I 186 GLU cc_start: 0.6911 (mm-30) cc_final: 0.6672 (mm-30) REVERT: I 189 ASP cc_start: 0.7377 (m-30) cc_final: 0.6966 (m-30) REVERT: I 193 ILE cc_start: 0.8081 (mt) cc_final: 0.7841 (mp) REVERT: I 201 LYS cc_start: 0.7197 (ttmt) cc_final: 0.6632 (ttmt) REVERT: I 221 VAL cc_start: 0.8410 (t) cc_final: 0.8180 (m) REVERT: I 244 ASP cc_start: 0.6950 (m-30) cc_final: 0.6724 (m-30) REVERT: I 247 ASN cc_start: 0.8416 (m-40) cc_final: 0.7982 (m110) REVERT: I 259 MET cc_start: 0.7433 (mtp) cc_final: 0.7173 (mtp) REVERT: I 260 MET cc_start: 0.7247 (mtp) cc_final: 0.7045 (mtp) REVERT: I 279 ILE cc_start: 0.8174 (mt) cc_final: 0.7932 (mt) REVERT: I 280 ASN cc_start: 0.8145 (m-40) cc_final: 0.7787 (m-40) REVERT: I 284 ASN cc_start: 0.7884 (m-40) cc_final: 0.7572 (m-40) REVERT: I 287 ILE cc_start: 0.7871 (mt) cc_final: 0.7631 (mt) REVERT: I 313 THR cc_start: 0.7767 (m) cc_final: 0.7201 (p) REVERT: I 320 GLU cc_start: 0.7281 (mt-10) cc_final: 0.6929 (mt-10) REVERT: I 335 ASN cc_start: 0.7420 (t0) cc_final: 0.7102 (t0) REVERT: I 371 MET cc_start: 0.7961 (mtt) cc_final: 0.7633 (mtm) REVERT: I 372 LYS cc_start: 0.8558 (mtpt) cc_final: 0.8251 (mtpp) REVERT: I 381 THR cc_start: 0.8352 (OUTLIER) cc_final: 0.8148 (t) REVERT: I 392 ASN cc_start: 0.7617 (m-40) cc_final: 0.7194 (m-40) REVERT: I 396 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7199 (mt-10) REVERT: I 434 SER cc_start: 0.8436 (m) cc_final: 0.8115 (p) REVERT: I 455 MET cc_start: 0.3876 (mmm) cc_final: 0.3332 (mmm) REVERT: J 43 SER cc_start: 0.8478 (t) cc_final: 0.8202 (m) REVERT: J 61 GLU cc_start: 0.7719 (mm-30) cc_final: 0.7506 (mm-30) REVERT: J 62 MET cc_start: 0.7109 (ttt) cc_final: 0.6700 (ttm) REVERT: J 73 VAL cc_start: 0.8310 (t) cc_final: 0.7950 (p) REVERT: J 103 ILE cc_start: 0.7841 (pt) cc_final: 0.7526 (pt) REVERT: J 123 PHE cc_start: 0.8070 (m-80) cc_final: 0.7460 (m-80) REVERT: J 160 LYS cc_start: 0.7605 (mmtm) cc_final: 0.6660 (mmtm) REVERT: J 169 GLU cc_start: 0.6735 (tt0) cc_final: 0.6422 (tm-30) REVERT: J 171 ILE cc_start: 0.8331 (tt) cc_final: 0.8045 (tp) REVERT: J 173 ASP cc_start: 0.6480 (t0) cc_final: 0.5981 (t0) REVERT: J 178 MET cc_start: 0.8289 (tpp) cc_final: 0.7742 (tpp) REVERT: J 188 GLN cc_start: 0.6921 (pt0) cc_final: 0.6663 (pt0) REVERT: J 191 ASP cc_start: 0.6950 (m-30) cc_final: 0.6635 (m-30) REVERT: J 232 LEU cc_start: 0.8455 (tp) cc_final: 0.8099 (tp) REVERT: J 251 ASN cc_start: 0.7738 (m-40) cc_final: 0.7259 (m110) REVERT: J 264 ASP cc_start: 0.6692 (m-30) cc_final: 0.6235 (m-30) REVERT: J 279 LYS cc_start: 0.8650 (tppt) cc_final: 0.8326 (tptt) REVERT: J 282 GLU cc_start: 0.7359 (tt0) cc_final: 0.7130 (tt0) REVERT: J 284 ARG cc_start: 0.7594 (ttp80) cc_final: 0.7240 (ttt180) REVERT: J 285 GLU cc_start: 0.7045 (mm-30) cc_final: 0.6571 (mm-30) REVERT: J 286 GLU cc_start: 0.7228 (mt-10) cc_final: 0.7005 (mt-10) REVERT: J 300 GLU cc_start: 0.7043 (mp0) cc_final: 0.6525 (mp0) REVERT: J 303 MET cc_start: 0.7763 (mmp) cc_final: 0.7218 (mmm) REVERT: J 319 ASP cc_start: 0.7535 (p0) cc_final: 0.7275 (p0) REVERT: J 320 MET cc_start: 0.7357 (mmt) cc_final: 0.7100 (mmm) REVERT: J 348 ILE cc_start: 0.7791 (tp) cc_final: 0.7307 (tp) REVERT: J 352 ASP cc_start: 0.7709 (m-30) cc_final: 0.7212 (m-30) REVERT: J 358 SER cc_start: 0.8847 (m) cc_final: 0.8530 (p) REVERT: J 369 GLN cc_start: 0.7632 (tp-100) cc_final: 0.6980 (tp40) REVERT: J 373 ILE cc_start: 0.8529 (mt) cc_final: 0.8277 (mp) REVERT: J 375 CYS cc_start: 0.8381 (m) cc_final: 0.8007 (m) REVERT: J 377 GLU cc_start: 0.7326 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: J 380 VAL cc_start: 0.8237 (t) cc_final: 0.7855 (p) REVERT: J 384 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6888 (mm-30) REVERT: J 393 ILE cc_start: 0.8530 (mt) cc_final: 0.8256 (mm) REVERT: J 407 THR cc_start: 0.8122 (p) cc_final: 0.7804 (t) REVERT: J 441 GLN cc_start: 0.8192 (mm-40) cc_final: 0.7784 (mp10) REVERT: Q 85 HIS cc_start: 0.8324 (m170) cc_final: 0.7708 (m90) REVERT: Q 87 GLN cc_start: 0.8129 (tt0) cc_final: 0.7838 (tt0) REVERT: R 41 VAL cc_start: 0.8906 (t) cc_final: 0.8691 (p) REVERT: R 43 LYS cc_start: 0.8490 (mttt) cc_final: 0.8209 (mttt) REVERT: R 62 MET cc_start: 0.7835 (mmm) cc_final: 0.7555 (mmm) REVERT: S 74 LYS cc_start: 0.8715 (mtmt) cc_final: 0.8511 (mtmt) REVERT: S 87 VAL cc_start: 0.8864 (t) cc_final: 0.8546 (p) REVERT: T 63 ASN cc_start: 0.7951 (t0) cc_final: 0.7693 (t0) REVERT: T 68 ASP cc_start: 0.7482 (t0) cc_final: 0.7154 (t0) REVERT: T 76 GLU cc_start: 0.7144 (tp30) cc_final: 0.6862 (tp30) REVERT: T 78 SER cc_start: 0.8688 (p) cc_final: 0.8390 (p) REVERT: T 80 LEU cc_start: 0.8688 (mt) cc_final: 0.8354 (mt) REVERT: T 84 ASN cc_start: 0.8189 (m110) cc_final: 0.7882 (m110) REVERT: T 108 LYS cc_start: 0.8242 (mtmm) cc_final: 0.7775 (mtmm) REVERT: U 78 PHE cc_start: 0.8324 (m-80) cc_final: 0.7701 (m-10) REVERT: U 94 GLU cc_start: 0.7796 (mm-30) cc_final: 0.7248 (mm-30) REVERT: U 97 GLU cc_start: 0.7438 (mt-10) cc_final: 0.7163 (mt-10) REVERT: U 99 TYR cc_start: 0.8322 (t80) cc_final: 0.7698 (t80) REVERT: U 105 GLU cc_start: 0.7257 (tt0) cc_final: 0.6867 (tt0) REVERT: U 108 ASN cc_start: 0.8219 (t0) cc_final: 0.7865 (t0) REVERT: V 67 ARG cc_start: 0.7920 (ttm-80) cc_final: 0.7647 (ttm-80) REVERT: V 85 ASP cc_start: 0.8056 (m-30) cc_final: 0.7767 (m-30) REVERT: V 91 LYS cc_start: 0.8555 (tttp) cc_final: 0.8303 (tttp) REVERT: W 40 ARG cc_start: 0.8063 (mtp-110) cc_final: 0.7703 (mtp85) REVERT: W 52 ARG cc_start: 0.8196 (mtm-85) cc_final: 0.7866 (mtm-85) REVERT: W 67 PHE cc_start: 0.8630 (t80) cc_final: 0.8413 (t80) REVERT: W 126 LEU cc_start: 0.8357 (tp) cc_final: 0.8115 (tp) REVERT: X 27 GLN cc_start: 0.8629 (mm110) cc_final: 0.8424 (mm-40) REVERT: X 67 ARG cc_start: 0.8045 (ttp80) cc_final: 0.7565 (ptp-110) outliers start: 72 outliers final: 39 residues processed: 1708 average time/residue: 0.3085 time to fit residues: 817.6420 Evaluate side-chains 1641 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 1597 time to evaluate : 1.523 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 893 ILE Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 2102 MET Chi-restraints excluded: chain A residue 2155 ILE Chi-restraints excluded: chain B residue 177 LYS Chi-restraints excluded: chain C residue 34 THR Chi-restraints excluded: chain C residue 185 LYS Chi-restraints excluded: chain C residue 315 LYS Chi-restraints excluded: chain C residue 368 GLU Chi-restraints excluded: chain D residue 33 GLU Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 259 MET Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 437 SER Chi-restraints excluded: chain G residue 279 ILE Chi-restraints excluded: chain G residue 294 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain I residue 53 VAL Chi-restraints excluded: chain I residue 127 THR Chi-restraints excluded: chain I residue 137 GLU Chi-restraints excluded: chain I residue 295 VAL Chi-restraints excluded: chain I residue 381 THR Chi-restraints excluded: chain J residue 67 LYS Chi-restraints excluded: chain J residue 235 ARG Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 377 GLU Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain T residue 55 SER Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 93 GLN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 68 optimal weight: 2.9990 chunk 275 optimal weight: 0.0570 chunk 409 optimal weight: 2.9990 chunk 381 optimal weight: 4.9990 chunk 247 optimal weight: 2.9990 chunk 395 optimal weight: 3.9990 chunk 50 optimal weight: 2.9990 chunk 245 optimal weight: 5.9990 chunk 356 optimal weight: 0.8980 chunk 76 optimal weight: 7.9990 chunk 262 optimal weight: 0.8980 overall best weight: 1.5702 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 819 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 91 GLN E 229 HIS ** F 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN F 245 HIS F 275 GLN G 335 ASN G 373 GLN G 380 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 HIS I 115 ASN I 262 GLN I 380 GLN I 385 ASN R 109 HIS U 85 GLN V 64 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.108455 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3115 r_free = 0.3115 target = 0.091958 restraints weight = 76221.334| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3166 r_free = 0.3166 target = 0.094997 restraints weight = 34157.947| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 60)----------------| | r_work = 0.3199 r_free = 0.3199 target = 0.096932 restraints weight = 18899.127| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.3219 r_free = 0.3219 target = 0.098177 restraints weight = 12259.495| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3232 r_free = 0.3232 target = 0.098967 restraints weight = 9022.140| |-----------------------------------------------------------------------------| r_work (final): 0.3223 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.2199 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 43177 Z= 0.238 Angle : 0.627 9.451 59256 Z= 0.333 Chirality : 0.045 0.292 6751 Planarity : 0.005 0.074 6807 Dihedral : 20.395 176.493 7709 Min Nonbonded Distance : 1.797 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer: Outliers : 2.74 % Allowed : 13.54 % Favored : 83.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.53 (0.12), residues: 4663 helix: 1.75 (0.11), residues: 2321 sheet: 0.43 (0.19), residues: 676 loop : 0.37 (0.15), residues: 1666 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG S 35 TYR 0.037 0.002 TYR S 57 PHE 0.029 0.002 PHE I 312 TRP 0.020 0.002 TRP A 682 HIS 0.017 0.001 HIS C 312 Details of bonding type rmsd/Z covalent geometry : bond 0.00472 / 0.24 (43169) covalent geometry : angle 0.62578 / 0.33 (59247) hydrogen bonds : bond 0.04742 / 3.21 ( 2065) hydrogen bonds : angle 4.10283 / 2.98 ( 5700) metal coordination : bond 0.02163 / 0.77 ( 8) metal coordination : angle 2.63445 / 1.38 ( 9) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1753 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 1642 time to evaluate : 1.531 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 619 ARG cc_start: 0.7157 (mtt180) cc_final: 0.6506 (mtt90) REVERT: A 622 GLN cc_start: 0.7804 (mt0) cc_final: 0.7408 (mt0) REVERT: A 627 ASP cc_start: 0.7173 (t70) cc_final: 0.6734 (t70) REVERT: A 634 GLU cc_start: 0.7762 (mt-10) cc_final: 0.7390 (mm-30) REVERT: A 636 LYS cc_start: 0.8314 (mttt) cc_final: 0.8062 (mttp) REVERT: A 683 GLU cc_start: 0.7861 (tm-30) cc_final: 0.7176 (tm-30) REVERT: A 694 LYS cc_start: 0.8046 (mttt) cc_final: 0.7717 (mtmt) REVERT: A 703 LYS cc_start: 0.8653 (mtpp) cc_final: 0.8225 (mtpp) REVERT: A 704 GLU cc_start: 0.8276 (mt-10) cc_final: 0.7999 (mp0) REVERT: A 720 VAL cc_start: 0.8680 (t) cc_final: 0.8459 (p) REVERT: A 733 GLN cc_start: 0.8282 (mm-40) cc_final: 0.8063 (mm-40) REVERT: A 738 LYS cc_start: 0.8283 (mtpt) cc_final: 0.7927 (mmmm) REVERT: A 757 GLN cc_start: 0.7867 (tt0) cc_final: 0.7640 (mt0) REVERT: A 781 SER cc_start: 0.8180 (t) cc_final: 0.7788 (p) REVERT: A 827 LYS cc_start: 0.8711 (mtpt) cc_final: 0.8393 (mmmt) REVERT: A 832 VAL cc_start: 0.8458 (t) cc_final: 0.8106 (p) REVERT: A 833 LEU cc_start: 0.8531 (mm) cc_final: 0.8142 (mm) REVERT: A 842 LYS cc_start: 0.8309 (mtmm) cc_final: 0.8062 (mtmm) REVERT: A 849 MET cc_start: 0.7403 (tpp) cc_final: 0.7126 (ttm) REVERT: A 938 LEU cc_start: 0.8284 (mt) cc_final: 0.7897 (mp) REVERT: A 939 GLN cc_start: 0.7727 (mm-40) cc_final: 0.7432 (mm110) REVERT: A 964 LEU cc_start: 0.8603 (mt) cc_final: 0.8228 (tp) REVERT: A 972 ARG cc_start: 0.6681 (ttp80) cc_final: 0.6200 (ttp80) REVERT: A 973 VAL cc_start: 0.7886 (t) cc_final: 0.6711 (t) REVERT: A 976 GLU cc_start: 0.7582 (mt-10) cc_final: 0.7204 (mt-10) REVERT: A 1890 GLU cc_start: 0.7715 (mm-30) cc_final: 0.7226 (tp30) REVERT: A 1892 LYS cc_start: 0.8138 (ttmm) cc_final: 0.7766 (ttmt) REVERT: A 1893 ARG cc_start: 0.7663 (mtt180) cc_final: 0.7217 (ttm-80) REVERT: A 1896 GLN cc_start: 0.7556 (mt0) cc_final: 0.7297 (mt0) REVERT: A 1899 GLU cc_start: 0.7170 (tm-30) cc_final: 0.6967 (tm-30) REVERT: A 1902 GLU cc_start: 0.7489 (tm-30) cc_final: 0.7287 (tm-30) REVERT: A 1906 GLN cc_start: 0.8243 (mm110) cc_final: 0.7748 (mm110) REVERT: A 1909 GLU cc_start: 0.7276 (mm-30) cc_final: 0.6965 (mm-30) REVERT: A 1949 TRP cc_start: 0.8138 (m100) cc_final: 0.7119 (m100) REVERT: A 1957 ARG cc_start: 0.7832 (mtp180) cc_final: 0.7578 (mtm-85) REVERT: A 2029 ARG cc_start: 0.7077 (mmm-85) cc_final: 0.6528 (mmm-85) REVERT: A 2041 ASP cc_start: 0.7097 (OUTLIER) cc_final: 0.6529 (t0) REVERT: A 2062 VAL cc_start: 0.8462 (t) cc_final: 0.8121 (p) REVERT: A 2073 ASP cc_start: 0.7546 (m-30) cc_final: 0.7191 (m-30) REVERT: A 2076 GLU cc_start: 0.6964 (mt-10) cc_final: 0.5943 (mt-10) REVERT: A 2094 ARG cc_start: 0.7064 (mtp85) cc_final: 0.6619 (mtp180) REVERT: A 2109 LYS cc_start: 0.8248 (mmtp) cc_final: 0.7938 (mmtm) REVERT: A 2143 THR cc_start: 0.8605 (m) cc_final: 0.8342 (p) REVERT: A 2144 MET cc_start: 0.7621 (mmt) cc_final: 0.7353 (mmm) REVERT: A 2150 ASP cc_start: 0.6950 (m-30) cc_final: 0.6632 (m-30) REVERT: A 2174 GLU cc_start: 0.7672 (mt-10) cc_final: 0.7287 (mm-30) REVERT: A 2184 ARG cc_start: 0.7504 (mtp85) cc_final: 0.6983 (mtp85) REVERT: A 2188 ASP cc_start: 0.6750 (m-30) cc_final: 0.6511 (m-30) REVERT: B 169 GLN cc_start: 0.7612 (mp10) cc_final: 0.7348 (mp10) REVERT: B 185 ARG cc_start: 0.7921 (mmt-90) cc_final: 0.7641 (mmt-90) REVERT: B 192 ARG cc_start: 0.7847 (mtp180) cc_final: 0.7485 (ttp80) REVERT: B 275 GLU cc_start: 0.7611 (tp30) cc_final: 0.7246 (tp30) REVERT: C 7 ASP cc_start: 0.5976 (t0) cc_final: 0.5697 (t0) REVERT: C 23 SER cc_start: 0.7493 (m) cc_final: 0.7095 (p) REVERT: C 38 LYS cc_start: 0.8054 (tttt) cc_final: 0.7456 (tttt) REVERT: C 40 PHE cc_start: 0.7956 (m-80) cc_final: 0.7739 (m-10) REVERT: C 44 GLN cc_start: 0.7554 (mt0) cc_final: 0.7319 (mt0) REVERT: C 72 ARG cc_start: 0.7641 (tpp80) cc_final: 0.6803 (mmm-85) REVERT: C 76 ASP cc_start: 0.7715 (m-30) cc_final: 0.7313 (m-30) REVERT: C 81 LYS cc_start: 0.7987 (tppp) cc_final: 0.7200 (tppp) REVERT: C 84 TYR cc_start: 0.7404 (m-80) cc_final: 0.7198 (m-10) REVERT: C 106 GLN cc_start: 0.8273 (mt0) cc_final: 0.8033 (mt0) REVERT: C 110 ASN cc_start: 0.7622 (m-40) cc_final: 0.7360 (m-40) REVERT: C 145 CYS cc_start: 0.7204 (p) cc_final: 0.6983 (t) REVERT: C 166 LYS cc_start: 0.5888 (mmtt) cc_final: 0.5585 (mptt) REVERT: C 168 GLU cc_start: 0.7574 (mm-30) cc_final: 0.7296 (mm-30) REVERT: C 178 LYS cc_start: 0.7958 (ttmt) cc_final: 0.7479 (ttmm) REVERT: C 185 LYS cc_start: 0.8063 (OUTLIER) cc_final: 0.7790 (mtmm) REVERT: C 217 TYR cc_start: 0.7611 (m-80) cc_final: 0.7062 (m-80) REVERT: C 218 ARG cc_start: 0.6447 (ttp80) cc_final: 0.5936 (ttp80) REVERT: C 219 ASP cc_start: 0.7620 (m-30) cc_final: 0.7377 (m-30) REVERT: C 221 ASP cc_start: 0.7734 (m-30) cc_final: 0.7431 (m-30) REVERT: C 230 ASN cc_start: 0.8168 (t0) cc_final: 0.7888 (t0) REVERT: C 246 LYS cc_start: 0.8056 (mmmt) cc_final: 0.7402 (mmmt) REVERT: C 248 PHE cc_start: 0.8686 (p90) cc_final: 0.8305 (p90) REVERT: C 279 GLU cc_start: 0.7493 (tp30) cc_final: 0.7193 (tp30) REVERT: C 280 ILE cc_start: 0.7836 (mt) cc_final: 0.7538 (mm) REVERT: C 341 THR cc_start: 0.8485 (m) cc_final: 0.7995 (p) REVERT: C 380 GLU cc_start: 0.7942 (mp0) cc_final: 0.7466 (mp0) REVERT: C 393 LYS cc_start: 0.8220 (mttt) cc_final: 0.7878 (mtpp) REVERT: D 30 ARG cc_start: 0.7352 (ttm170) cc_final: 0.7119 (ttm170) REVERT: E 21 VAL cc_start: 0.8294 (t) cc_final: 0.8001 (p) REVERT: E 59 LYS cc_start: 0.7716 (mtmt) cc_final: 0.7493 (mtmm) REVERT: E 81 LEU cc_start: 0.8260 (mt) cc_final: 0.8013 (mm) REVERT: E 85 GLN cc_start: 0.8362 (mm-40) cc_final: 0.8110 (mm-40) REVERT: E 100 GLU cc_start: 0.7203 (mt-10) cc_final: 0.6984 (mt-10) REVERT: E 105 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6936 (mt-10) REVERT: E 107 LYS cc_start: 0.7666 (pttt) cc_final: 0.7368 (pttt) REVERT: E 110 GLU cc_start: 0.7246 (tp30) cc_final: 0.6870 (tp30) REVERT: E 118 ARG cc_start: 0.6895 (mtp85) cc_final: 0.6661 (mtp85) REVERT: E 127 THR cc_start: 0.8448 (m) cc_final: 0.8096 (p) REVERT: E 131 TYR cc_start: 0.8214 (m-80) cc_final: 0.7884 (m-80) REVERT: E 134 GLU cc_start: 0.7238 (tt0) cc_final: 0.6626 (tt0) REVERT: E 162 LYS cc_start: 0.8394 (ptmt) cc_final: 0.8023 (ptmt) REVERT: E 168 LYS cc_start: 0.8138 (ttmt) cc_final: 0.7807 (ttmm) REVERT: E 172 LEU cc_start: 0.8325 (mt) cc_final: 0.8107 (mt) REVERT: E 181 GLN cc_start: 0.7765 (mt0) cc_final: 0.7560 (mt0) REVERT: E 182 LYS cc_start: 0.8075 (mtmt) cc_final: 0.7653 (mttt) REVERT: E 189 ASP cc_start: 0.7520 (m-30) cc_final: 0.6878 (m-30) REVERT: E 190 VAL cc_start: 0.7937 (t) cc_final: 0.7458 (m) REVERT: E 202 ARG cc_start: 0.7511 (ttt-90) cc_final: 0.6901 (ttt180) REVERT: E 206 CYS cc_start: 0.8245 (t) cc_final: 0.7646 (t) REVERT: E 225 LYS cc_start: 0.8368 (mmtt) cc_final: 0.8053 (mmtt) REVERT: E 267 LYS cc_start: 0.7576 (mttp) cc_final: 0.7265 (mttp) REVERT: E 268 LYS cc_start: 0.7804 (mttt) cc_final: 0.7230 (mtmt) REVERT: E 281 LYS cc_start: 0.8244 (mttt) cc_final: 0.7955 (mtpp) REVERT: E 320 GLU cc_start: 0.7446 (mt-10) cc_final: 0.7162 (mt-10) REVERT: E 327 VAL cc_start: 0.8250 (t) cc_final: 0.7899 (p) REVERT: E 346 SER cc_start: 0.8503 (m) cc_final: 0.7942 (t) REVERT: E 372 LYS cc_start: 0.8318 (mtpt) cc_final: 0.8085 (ttpp) REVERT: E 389 GLU cc_start: 0.7513 (tt0) cc_final: 0.7219 (tt0) REVERT: E 400 LYS cc_start: 0.7469 (ptpt) cc_final: 0.7266 (ptpt) REVERT: E 431 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7223 (mt-10) REVERT: E 442 SER cc_start: 0.7853 (m) cc_final: 0.7461 (p) REVERT: E 445 LYS cc_start: 0.8153 (mmtp) cc_final: 0.7804 (mmtp) REVERT: E 446 ILE cc_start: 0.8304 (mt) cc_final: 0.7889 (tp) REVERT: F 29 ARG cc_start: 0.7519 (mpt-90) cc_final: 0.7223 (mpt-90) REVERT: F 38 GLU cc_start: 0.7593 (mm-30) cc_final: 0.7346 (mm-30) REVERT: F 46 MET cc_start: 0.7773 (mmm) cc_final: 0.7572 (mmm) REVERT: F 90 MET cc_start: 0.7847 (mtp) cc_final: 0.7595 (mtp) REVERT: F 98 THR cc_start: 0.7742 (m) cc_final: 0.7491 (p) REVERT: F 109 PHE cc_start: 0.7765 (m-80) cc_final: 0.7450 (m-80) REVERT: F 139 GLU cc_start: 0.6842 (tt0) cc_final: 0.6524 (tt0) REVERT: F 147 ILE cc_start: 0.7944 (mt) cc_final: 0.7582 (tt) REVERT: F 162 THR cc_start: 0.8531 (m) cc_final: 0.8013 (p) REVERT: F 168 MET cc_start: 0.7472 (mtp) cc_final: 0.7196 (mtp) REVERT: F 171 ILE cc_start: 0.8418 (mt) cc_final: 0.8070 (tt) REVERT: F 184 LYS cc_start: 0.7986 (mmtm) cc_final: 0.7702 (mmtm) REVERT: F 192 VAL cc_start: 0.8497 (t) cc_final: 0.8172 (p) REVERT: F 197 LYS cc_start: 0.8146 (mtpt) cc_final: 0.7747 (mtpp) REVERT: F 209 PHE cc_start: 0.7376 (p90) cc_final: 0.6919 (p90) REVERT: F 218 MET cc_start: 0.6856 (tpp) cc_final: 0.6427 (ttt) REVERT: F 225 VAL cc_start: 0.8064 (t) cc_final: 0.7821 (m) REVERT: F 233 GLN cc_start: 0.8051 (tt0) cc_final: 0.7832 (tt0) REVERT: F 234 LYS cc_start: 0.7793 (mttt) cc_final: 0.7471 (mttt) REVERT: F 235 ARG cc_start: 0.7871 (ttt90) cc_final: 0.7538 (ttp80) REVERT: F 264 ASP cc_start: 0.6391 (t0) cc_final: 0.6035 (t0) REVERT: F 269 LYS cc_start: 0.8286 (mmtp) cc_final: 0.7725 (mmtt) REVERT: F 279 LYS cc_start: 0.8240 (tppp) cc_final: 0.7858 (tptm) REVERT: F 283 TRP cc_start: 0.8319 (m-10) cc_final: 0.8050 (m-10) REVERT: F 290 GLU cc_start: 0.6968 (pt0) cc_final: 0.6721 (pt0) REVERT: F 300 GLU cc_start: 0.7278 (mm-30) cc_final: 0.6479 (mm-30) REVERT: F 306 ILE cc_start: 0.8281 (tp) cc_final: 0.7935 (tt) REVERT: F 362 TYR cc_start: 0.7527 (m-80) cc_final: 0.7182 (m-80) REVERT: F 369 GLN cc_start: 0.7801 (tp40) cc_final: 0.7529 (tp40) REVERT: F 392 ARG cc_start: 0.6997 (ttp80) cc_final: 0.6767 (ttp80) REVERT: F 396 GLU cc_start: 0.7010 (mt-10) cc_final: 0.6773 (mt-10) REVERT: F 411 LEU cc_start: 0.8193 (mt) cc_final: 0.7804 (mm) REVERT: F 416 ARG cc_start: 0.8205 (ptt90) cc_final: 0.7630 (ptt-90) REVERT: F 417 LYS cc_start: 0.8435 (mttm) cc_final: 0.8064 (mttm) REVERT: F 426 ILE cc_start: 0.8297 (mt) cc_final: 0.8087 (mm) REVERT: F 427 LYS cc_start: 0.8185 (mmtt) cc_final: 0.7957 (mmtt) REVERT: F 441 GLN cc_start: 0.8152 (tp40) cc_final: 0.7902 (tp-100) REVERT: F 445 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6688 (mm-30) REVERT: F 452 PHE cc_start: 0.7441 (m-80) cc_final: 0.7195 (m-10) REVERT: G 27 ASP cc_start: 0.7453 (t70) cc_final: 0.7168 (t0) REVERT: G 54 GLU cc_start: 0.7335 (mm-30) cc_final: 0.6947 (mm-30) REVERT: G 97 VAL cc_start: 0.8182 (m) cc_final: 0.6802 (t) REVERT: G 113 MET cc_start: 0.7741 (tpt) cc_final: 0.7155 (tpt) REVERT: G 114 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7308 (tt0) REVERT: G 116 PHE cc_start: 0.8084 (m-80) cc_final: 0.7721 (m-80) REVERT: G 118 ARG cc_start: 0.7178 (mtt90) cc_final: 0.6671 (mtt90) REVERT: G 123 ARG cc_start: 0.7111 (ttm170) cc_final: 0.6694 (ttm170) REVERT: G 125 LYS cc_start: 0.8244 (mtmt) cc_final: 0.7524 (mtpp) REVERT: G 128 LYS cc_start: 0.8430 (tttt) cc_final: 0.7309 (tptm) REVERT: G 134 GLU cc_start: 0.7834 (tt0) cc_final: 0.7231 (tm-30) REVERT: G 137 GLU cc_start: 0.7268 (tt0) cc_final: 0.6547 (tm-30) REVERT: G 152 LYS cc_start: 0.6646 (mttm) cc_final: 0.6390 (mttp) REVERT: G 158 ILE cc_start: 0.8499 (mt) cc_final: 0.7670 (mp) REVERT: G 161 LEU cc_start: 0.8300 (mt) cc_final: 0.8034 (mt) REVERT: G 165 LYS cc_start: 0.8012 (pttp) cc_final: 0.7487 (ptmm) REVERT: G 168 LYS cc_start: 0.7211 (tttm) cc_final: 0.6598 (ttmm) REVERT: G 186 GLU cc_start: 0.7613 (mt-10) cc_final: 0.7354 (mt-10) REVERT: G 193 ILE cc_start: 0.8010 (mt) cc_final: 0.7468 (tt) REVERT: G 215 LEU cc_start: 0.8115 (tp) cc_final: 0.7871 (tp) REVERT: G 219 GLU cc_start: 0.6743 (tm-30) cc_final: 0.6444 (tp30) REVERT: G 231 LYS cc_start: 0.7845 (ptmt) cc_final: 0.7636 (ttmm) REVERT: G 235 ILE cc_start: 0.8630 (mp) cc_final: 0.8363 (mm) REVERT: G 258 SER cc_start: 0.8418 (m) cc_final: 0.7617 (p) REVERT: G 259 MET cc_start: 0.7516 (mmt) cc_final: 0.7133 (mmm) REVERT: G 267 LYS cc_start: 0.7307 (mmmm) cc_final: 0.6504 (mmmm) REVERT: G 273 ASP cc_start: 0.7057 (m-30) cc_final: 0.6777 (m-30) REVERT: G 281 LYS cc_start: 0.8006 (mtpp) cc_final: 0.7513 (mtpp) REVERT: G 295 VAL cc_start: 0.8258 (t) cc_final: 0.7927 (p) REVERT: G 302 ASP cc_start: 0.7320 (t0) cc_final: 0.6924 (t0) REVERT: G 303 GLU cc_start: 0.7137 (mm-30) cc_final: 0.6839 (mm-30) REVERT: G 308 ASP cc_start: 0.6882 (p0) cc_final: 0.5874 (p0) REVERT: G 311 CYS cc_start: 0.8364 (m) cc_final: 0.8098 (m) REVERT: G 320 GLU cc_start: 0.6984 (mt-10) cc_final: 0.6584 (mm-30) REVERT: G 326 ILE cc_start: 0.8731 (mt) cc_final: 0.8259 (tt) REVERT: G 332 ASN cc_start: 0.8466 (p0) cc_final: 0.8109 (p0) REVERT: G 366 TYR cc_start: 0.8085 (m-80) cc_final: 0.7693 (m-80) REVERT: G 397 ILE cc_start: 0.8057 (mm) cc_final: 0.7777 (mt) REVERT: G 416 LEU cc_start: 0.8401 (tp) cc_final: 0.8023 (tt) REVERT: G 432 GLU cc_start: 0.7103 (tt0) cc_final: 0.6824 (tt0) REVERT: G 445 LYS cc_start: 0.8512 (mttm) cc_final: 0.8120 (mtpp) REVERT: G 446 ILE cc_start: 0.8405 (mt) cc_final: 0.8125 (tp) REVERT: G 447 LEU cc_start: 0.8218 (mt) cc_final: 0.7884 (mp) REVERT: H 19 ILE cc_start: 0.8738 (tt) cc_final: 0.8191 (tp) REVERT: H 37 LEU cc_start: 0.8667 (mt) cc_final: 0.8365 (mt) REVERT: H 38 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7342 (mm-30) REVERT: H 54 ARG cc_start: 0.7784 (ttt90) cc_final: 0.7308 (mtp180) REVERT: H 111 LEU cc_start: 0.8511 (mp) cc_final: 0.8203 (mp) REVERT: H 115 LYS cc_start: 0.7841 (mtmm) cc_final: 0.7535 (mtmm) REVERT: H 117 GLU cc_start: 0.7567 (tp30) cc_final: 0.7085 (tp30) REVERT: H 121 GLN cc_start: 0.7983 (mt0) cc_final: 0.7707 (mt0) REVERT: H 132 LYS cc_start: 0.8456 (ttmm) cc_final: 0.8212 (ttmm) REVERT: H 136 GLU cc_start: 0.7394 (tp30) cc_final: 0.6790 (mm-30) REVERT: H 139 GLU cc_start: 0.7020 (tt0) cc_final: 0.6819 (tt0) REVERT: H 161 LEU cc_start: 0.8581 (tp) cc_final: 0.8380 (tp) REVERT: H 162 THR cc_start: 0.8627 (m) cc_final: 0.8124 (p) REVERT: H 163 LEU cc_start: 0.8210 (mt) cc_final: 0.7810 (mm) REVERT: H 167 GLU cc_start: 0.7595 (mt-10) cc_final: 0.7261 (mt-10) REVERT: H 168 MET cc_start: 0.7059 (ttm) cc_final: 0.6522 (ttm) REVERT: H 184 LYS cc_start: 0.8348 (ttpt) cc_final: 0.8012 (ttpt) REVERT: H 191 ASP cc_start: 0.7421 (m-30) cc_final: 0.7144 (m-30) REVERT: H 192 VAL cc_start: 0.8125 (t) cc_final: 0.7749 (m) REVERT: H 197 LYS cc_start: 0.7844 (mtpt) cc_final: 0.7565 (mtpt) REVERT: H 204 LYS cc_start: 0.8374 (mtpt) cc_final: 0.8017 (mtpt) REVERT: H 211 ARG cc_start: 0.7077 (OUTLIER) cc_final: 0.6592 (ttp-170) REVERT: H 255 GLN cc_start: 0.8144 (mm110) cc_final: 0.7660 (mt0) REVERT: H 282 GLU cc_start: 0.7342 (tt0) cc_final: 0.7041 (tt0) REVERT: H 290 GLU cc_start: 0.6909 (tt0) cc_final: 0.6520 (tt0) REVERT: H 300 GLU cc_start: 0.7334 (mt-10) cc_final: 0.6934 (mt-10) REVERT: H 303 MET cc_start: 0.7235 (mmp) cc_final: 0.7019 (tpp) REVERT: H 305 ASP cc_start: 0.7244 (m-30) cc_final: 0.6791 (m-30) REVERT: H 307 GLU cc_start: 0.7566 (mm-30) cc_final: 0.7249 (mm-30) REVERT: H 308 SER cc_start: 0.7806 (m) cc_final: 0.7439 (p) REVERT: H 313 ASN cc_start: 0.7282 (m-40) cc_final: 0.6593 (m-40) REVERT: H 349 ASP cc_start: 0.7220 (p0) cc_final: 0.6590 (p0) REVERT: H 351 LEU cc_start: 0.7970 (mt) cc_final: 0.7639 (mt) REVERT: H 358 SER cc_start: 0.8562 (m) cc_final: 0.8349 (t) REVERT: H 360 THR cc_start: 0.8101 (p) cc_final: 0.7890 (p) REVERT: H 368 LYS cc_start: 0.8582 (ttmt) cc_final: 0.8155 (ttpp) REVERT: H 376 GLU cc_start: 0.6961 (tp30) cc_final: 0.6657 (tp30) REVERT: H 387 TYR cc_start: 0.8446 (m-80) cc_final: 0.8128 (m-80) REVERT: H 388 THR cc_start: 0.8313 (p) cc_final: 0.8042 (t) REVERT: H 393 ILE cc_start: 0.8175 (mt) cc_final: 0.7897 (mm) REVERT: H 427 LYS cc_start: 0.8089 (mmtp) cc_final: 0.7729 (mmtp) REVERT: H 444 LYS cc_start: 0.8191 (mttp) cc_final: 0.7844 (tttp) REVERT: I 21 VAL cc_start: 0.7941 (t) cc_final: 0.7590 (p) REVERT: I 22 LYS cc_start: 0.8524 (mmtt) cc_final: 0.8111 (mmmm) REVERT: I 52 ILE cc_start: 0.8236 (mm) cc_final: 0.8023 (mt) REVERT: I 60 LYS cc_start: 0.8392 (ptpt) cc_final: 0.7888 (ptpt) REVERT: I 83 ILE cc_start: 0.8144 (mt) cc_final: 0.7861 (mm) REVERT: I 85 GLN cc_start: 0.8465 (mm-40) cc_final: 0.8173 (mm-40) REVERT: I 113 MET cc_start: 0.6883 (mmm) cc_final: 0.6631 (mmm) REVERT: I 125 LYS cc_start: 0.8074 (ttpp) cc_final: 0.7781 (ttpp) REVERT: I 128 LYS cc_start: 0.8209 (mmmt) cc_final: 0.7881 (mmmm) REVERT: I 129 GLU cc_start: 0.7023 (mt-10) cc_final: 0.6664 (mt-10) REVERT: I 137 GLU cc_start: 0.7049 (OUTLIER) cc_final: 0.6691 (tm-30) REVERT: I 142 GLU cc_start: 0.6428 (tm-30) cc_final: 0.6081 (tm-30) REVERT: I 158 ILE cc_start: 0.8519 (mm) cc_final: 0.7618 (mt) REVERT: I 170 LEU cc_start: 0.8463 (mt) cc_final: 0.8252 (mt) REVERT: I 175 SER cc_start: 0.8344 (m) cc_final: 0.7917 (p) REVERT: I 177 PHE cc_start: 0.7838 (t80) cc_final: 0.7040 (t80) REVERT: I 178 GLU cc_start: 0.7300 (tp30) cc_final: 0.6959 (tp30) REVERT: I 181 GLN cc_start: 0.7677 (mt0) cc_final: 0.7286 (mt0) REVERT: I 184 ARG cc_start: 0.7553 (mtt180) cc_final: 0.7271 (mtt180) REVERT: I 186 GLU cc_start: 0.6903 (mm-30) cc_final: 0.6604 (mm-30) REVERT: I 189 ASP cc_start: 0.7311 (m-30) cc_final: 0.6951 (m-30) REVERT: I 216 GLU cc_start: 0.6962 (tp30) cc_final: 0.6653 (tp30) REVERT: I 218 GLU cc_start: 0.6763 (tm-30) cc_final: 0.6481 (tm-30) REVERT: I 221 VAL cc_start: 0.8454 (t) cc_final: 0.8253 (m) REVERT: I 231 LYS cc_start: 0.8202 (mttt) cc_final: 0.7865 (mttt) REVERT: I 244 ASP cc_start: 0.6902 (m-30) cc_final: 0.6590 (m-30) REVERT: I 247 ASN cc_start: 0.8330 (m-40) cc_final: 0.7829 (m110) REVERT: I 255 ASP cc_start: 0.6909 (p0) cc_final: 0.6420 (p0) REVERT: I 274 LYS cc_start: 0.7732 (tptt) cc_final: 0.7419 (tptm) REVERT: I 279 ILE cc_start: 0.8125 (mt) cc_final: 0.7891 (mt) REVERT: I 284 ASN cc_start: 0.7953 (m-40) cc_final: 0.7528 (m-40) REVERT: I 285 LYS cc_start: 0.8222 (tttp) cc_final: 0.7891 (ttmm) REVERT: I 287 ILE cc_start: 0.7957 (mt) cc_final: 0.7750 (mt) REVERT: I 303 GLU cc_start: 0.7299 (mm-30) cc_final: 0.6925 (mm-30) REVERT: I 313 THR cc_start: 0.7814 (m) cc_final: 0.7200 (p) REVERT: I 320 GLU cc_start: 0.7354 (mt-10) cc_final: 0.7036 (mt-10) REVERT: I 362 ARG cc_start: 0.7143 (ttp80) cc_final: 0.6803 (ttp80) REVERT: I 367 THR cc_start: 0.8153 (p) cc_final: 0.7940 (t) REVERT: I 371 MET cc_start: 0.8029 (mtt) cc_final: 0.7628 (mtm) REVERT: I 376 LYS cc_start: 0.8196 (tptp) cc_final: 0.7877 (tptp) REVERT: I 392 ASN cc_start: 0.7698 (m-40) cc_final: 0.7279 (m-40) REVERT: I 434 SER cc_start: 0.8417 (m) cc_final: 0.8195 (p) REVERT: I 441 LYS cc_start: 0.7920 (mttm) cc_final: 0.7416 (mtpp) REVERT: I 455 MET cc_start: 0.3884 (mmm) cc_final: 0.3674 (mmm) REVERT: J 43 SER cc_start: 0.8501 (t) cc_final: 0.8212 (m) REVERT: J 65 GLU cc_start: 0.6755 (tm-30) cc_final: 0.6225 (tm-30) REVERT: J 112 GLU cc_start: 0.6311 (tp30) cc_final: 0.6082 (tp30) REVERT: J 160 LYS cc_start: 0.7631 (mmtm) cc_final: 0.6732 (mmtm) REVERT: J 168 MET cc_start: 0.7351 (ptp) cc_final: 0.6330 (ptp) REVERT: J 171 ILE cc_start: 0.8343 (tt) cc_final: 0.8053 (tp) REVERT: J 173 ASP cc_start: 0.6487 (t0) cc_final: 0.6200 (t0) REVERT: J 178 MET cc_start: 0.8239 (tpp) cc_final: 0.7556 (tpp) REVERT: J 180 GLU cc_start: 0.7618 (mt-10) cc_final: 0.7325 (tt0) REVERT: J 182 LEU cc_start: 0.8265 (mt) cc_final: 0.7963 (mt) REVERT: J 188 GLN cc_start: 0.7236 (pt0) cc_final: 0.6925 (pt0) REVERT: J 232 LEU cc_start: 0.8519 (tp) cc_final: 0.8025 (tp) REVERT: J 251 ASN cc_start: 0.7675 (m-40) cc_final: 0.7200 (m110) REVERT: J 264 ASP cc_start: 0.6786 (m-30) cc_final: 0.6337 (m-30) REVERT: J 268 ILE cc_start: 0.7970 (mt) cc_final: 0.7728 (mm) REVERT: J 284 ARG cc_start: 0.7639 (ttp80) cc_final: 0.7283 (ttt180) REVERT: J 285 GLU cc_start: 0.7176 (mm-30) cc_final: 0.6695 (mm-30) REVERT: J 286 GLU cc_start: 0.7328 (mt-10) cc_final: 0.7089 (mt-10) REVERT: J 300 GLU cc_start: 0.6962 (mp0) cc_final: 0.6724 (mp0) REVERT: J 303 MET cc_start: 0.7728 (mmp) cc_final: 0.7231 (mmm) REVERT: J 306 ILE cc_start: 0.8070 (tp) cc_final: 0.7825 (tp) REVERT: J 314 ARG cc_start: 0.7414 (mmt180) cc_final: 0.6490 (mmt180) REVERT: J 319 ASP cc_start: 0.7666 (p0) cc_final: 0.7361 (p0) REVERT: J 320 MET cc_start: 0.7378 (mmt) cc_final: 0.7102 (mmm) REVERT: J 348 ILE cc_start: 0.7791 (tp) cc_final: 0.7307 (tp) REVERT: J 352 ASP cc_start: 0.7682 (m-30) cc_final: 0.7143 (m-30) REVERT: J 358 SER cc_start: 0.8839 (m) cc_final: 0.8399 (p) REVERT: J 369 GLN cc_start: 0.7704 (tp-100) cc_final: 0.7205 (tp40) REVERT: J 375 CYS cc_start: 0.8365 (m) cc_final: 0.8052 (m) REVERT: J 384 GLU cc_start: 0.7212 (mm-30) cc_final: 0.6931 (mm-30) REVERT: J 393 ILE cc_start: 0.8689 (mt) cc_final: 0.8263 (mm) REVERT: J 398 SER cc_start: 0.7042 (t) cc_final: 0.6525 (m) REVERT: J 407 THR cc_start: 0.8082 (p) cc_final: 0.7507 (t) REVERT: J 410 SER cc_start: 0.8272 (t) cc_final: 0.7984 (p) REVERT: J 417 LYS cc_start: 0.8326 (mmtm) cc_final: 0.8053 (mmtm) REVERT: Q 85 HIS cc_start: 0.8363 (m170) cc_final: 0.7855 (m90) REVERT: Q 87 GLN cc_start: 0.8175 (tt0) cc_final: 0.7841 (tt0) REVERT: R 62 MET cc_start: 0.7898 (mmm) cc_final: 0.7519 (mmm) REVERT: S 74 LYS cc_start: 0.8746 (mtmt) cc_final: 0.8543 (mtmt) REVERT: S 87 VAL cc_start: 0.8918 (t) cc_final: 0.8631 (p) REVERT: T 57 LYS cc_start: 0.8078 (mmmt) cc_final: 0.7628 (mmmt) REVERT: T 65 PHE cc_start: 0.8362 (t80) cc_final: 0.8149 (t80) REVERT: T 68 ASP cc_start: 0.7485 (t0) cc_final: 0.7225 (t0) REVERT: T 76 GLU cc_start: 0.7196 (tp30) cc_final: 0.6731 (tp30) REVERT: T 78 SER cc_start: 0.8655 (p) cc_final: 0.8389 (p) REVERT: T 80 LEU cc_start: 0.8707 (mt) cc_final: 0.8427 (mt) REVERT: T 84 ASN cc_start: 0.8244 (m110) cc_final: 0.7965 (m110) REVERT: T 108 LYS cc_start: 0.8234 (mtmm) cc_final: 0.7804 (mtmm) REVERT: U 97 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7218 (mt-10) REVERT: U 99 TYR cc_start: 0.8395 (t80) cc_final: 0.7850 (t80) REVERT: U 105 GLU cc_start: 0.7290 (tt0) cc_final: 0.6918 (tt0) REVERT: U 108 ASN cc_start: 0.8230 (t0) cc_final: 0.7851 (t0) REVERT: V 64 ASN cc_start: 0.8555 (m-40) cc_final: 0.8160 (m-40) REVERT: V 67 ARG cc_start: 0.7945 (ttm-80) cc_final: 0.7688 (ttm-80) REVERT: V 68 ASP cc_start: 0.7694 (m-30) cc_final: 0.7346 (m-30) REVERT: V 84 MET cc_start: 0.8014 (tpp) cc_final: 0.7747 (tpp) REVERT: V 91 LYS cc_start: 0.8625 (tttp) cc_final: 0.8383 (tttp) REVERT: W 40 ARG cc_start: 0.8135 (mtp-110) cc_final: 0.7735 (mtp180) REVERT: W 52 ARG cc_start: 0.8178 (mtm-85) cc_final: 0.7921 (mtm-85) REVERT: W 120 MET cc_start: 0.8052 (mtp) cc_final: 0.7717 (mtm) REVERT: W 126 LEU cc_start: 0.8357 (tp) cc_final: 0.8134 (tp) REVERT: X 27 GLN cc_start: 0.8634 (mm110) cc_final: 0.8388 (mm-40) REVERT: X 67 ARG cc_start: 0.8052 (ttp80) cc_final: 0.7597 (ptp-110) REVERT: X 78 ARG cc_start: 0.7899 (ttp-110) cc_final: 0.7618 (ttp-110) REVERT: X 84 MET cc_start: 0.7964 (mmm) cc_final: 0.7671 (mmm) outliers start: 111 outliers final: 68 residues processed: 1674 average time/residue: 0.2922 time to fit residues: 763.3043 Evaluate side-chains 1671 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 1599 time to evaluate : 1.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 800 HIS Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 2041 ASP Chi-restraints excluded: chain A residue 2155 ILE Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 185 LYS Chi-restraints excluded: chain C residue 205 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 253 GLU Chi-restraints excluded: chain C residue 254 GLU Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 331 ASP Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 368 GLU Chi-restraints excluded: chain C residue 392 GLU Chi-restraints excluded: chain D residue 33 GLU Chi-restraints excluded: chain D residue 129 VAL Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 178 GLU Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 287 ILE Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 62 MET Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 437 SER Chi-restraints excluded: chain G residue 57 LYS Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 279 ILE Chi-restraints excluded: chain G residue 294 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 408 GLN Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 182 LEU Chi-restraints excluded: chain H residue 211 ARG Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 124 ILE Chi-restraints excluded: chain I residue 127 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 137 GLU Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 295 VAL Chi-restraints excluded: chain I residue 391 LEU Chi-restraints excluded: chain J residue 67 LYS Chi-restraints excluded: chain J residue 145 ILE Chi-restraints excluded: chain J residue 236 LYS Chi-restraints excluded: chain J residue 335 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 451 LEU Chi-restraints excluded: chain Q residue 36 LEU Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 73 ILE Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain T residue 116 LYS Chi-restraints excluded: chain V residue 47 SER Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain V residue 93 GLN Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain X residue 96 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 305 optimal weight: 1.9990 chunk 424 optimal weight: 0.9990 chunk 371 optimal weight: 3.9990 chunk 96 optimal weight: 3.9990 chunk 155 optimal weight: 4.9990 chunk 423 optimal weight: 0.8980 chunk 95 optimal weight: 0.8980 chunk 87 optimal weight: 7.9990 chunk 334 optimal weight: 1.9990 chunk 124 optimal weight: 0.7980 chunk 387 optimal weight: 4.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 719 HIS A 800 HIS ** A 819 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2149 GLN A2153 HIS A2182 GLN B 202 HIS ** C 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 392 ASN E 408 GLN ** F 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN F 275 GLN G 335 ASN G 373 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 146 GLN I 115 ASN I 335 ASN I 385 ASN J 404 GLN J 441 GLN T 63 ASN W 55 GLN ** X 75 HIS ** 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 = 0.3396 r_free = 0.3396 target = 0.108860 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3122 r_free = 0.3122 target = 0.092373 restraints weight = 76232.709| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3174 r_free = 0.3174 target = 0.095441 restraints weight = 34068.172| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3207 r_free = 0.3207 target = 0.097376 restraints weight = 18770.730| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3227 r_free = 0.3227 target = 0.098615 restraints weight = 12171.883| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.099399 restraints weight = 8958.011| |-----------------------------------------------------------------------------| r_work (final): 0.3243 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7515 moved from start: 0.2526 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 43177 Z= 0.184 Angle : 0.601 9.250 59256 Z= 0.316 Chirality : 0.044 0.297 6751 Planarity : 0.005 0.069 6807 Dihedral : 20.395 176.166 7709 Min Nonbonded Distance : 1.849 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.63 % Favored : 98.37 % Rotamer: Outliers : 3.06 % Allowed : 16.48 % Favored : 80.46 % 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: 1.43 (0.12), residues: 4663 helix: 1.75 (0.11), residues: 2321 sheet: 0.18 (0.19), residues: 685 loop : 0.29 (0.15), residues: 1657 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG U 116 TYR 0.033 0.002 TYR V 88 PHE 0.020 0.001 PHE I 213 TRP 0.025 0.002 TRP A 682 HIS 0.014 0.001 HIS A2153 Details of bonding type rmsd/Z covalent geometry : bond 0.00371 / 0.18 (43169) covalent geometry : angle 0.60036 / 0.32 (59247) hydrogen bonds : bond 0.04272 / 2.88 ( 2065) hydrogen bonds : angle 3.99067 / 2.90 ( 5700) metal coordination : bond 0.01438 / 0.52 ( 8) metal coordination : angle 2.58117 / 1.45 ( 9) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1731 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 1607 time to evaluate : 1.424 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 619 ARG cc_start: 0.7132 (mtt180) cc_final: 0.6367 (mtt90) REVERT: A 622 GLN cc_start: 0.7694 (mt0) cc_final: 0.7402 (mt0) REVERT: A 627 ASP cc_start: 0.7150 (t70) cc_final: 0.6695 (t70) REVERT: A 634 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7335 (mm-30) REVERT: A 635 LYS cc_start: 0.8349 (tppt) cc_final: 0.7620 (tppt) REVERT: A 636 LYS cc_start: 0.8238 (mttt) cc_final: 0.7940 (mttp) REVERT: A 667 TRP cc_start: 0.7031 (m100) cc_final: 0.6785 (m-10) REVERT: A 683 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7234 (tm-30) REVERT: A 694 LYS cc_start: 0.8011 (mttt) cc_final: 0.7653 (mtmm) REVERT: A 703 LYS cc_start: 0.8655 (mtpp) cc_final: 0.8229 (mtpp) REVERT: A 704 GLU cc_start: 0.8276 (mt-10) cc_final: 0.8009 (mp0) REVERT: A 720 VAL cc_start: 0.8663 (t) cc_final: 0.8457 (p) REVERT: A 726 LYS cc_start: 0.8743 (mmmm) cc_final: 0.8425 (tppp) REVERT: A 733 GLN cc_start: 0.8274 (mm-40) cc_final: 0.8065 (mm-40) REVERT: A 738 LYS cc_start: 0.8311 (mtpt) cc_final: 0.7945 (mmmm) REVERT: A 757 GLN cc_start: 0.7837 (tt0) cc_final: 0.7632 (mt0) REVERT: A 781 SER cc_start: 0.8102 (t) cc_final: 0.7644 (p) REVERT: A 819 GLN cc_start: 0.8073 (mt0) cc_final: 0.7717 (mt0) REVERT: A 820 GLU cc_start: 0.7427 (tp30) cc_final: 0.7207 (tp30) REVERT: A 823 GLU cc_start: 0.7015 (tm-30) cc_final: 0.6480 (tm-30) REVERT: A 827 LYS cc_start: 0.8741 (mtpt) cc_final: 0.8299 (mmmt) REVERT: A 832 VAL cc_start: 0.8439 (t) cc_final: 0.8188 (p) REVERT: A 842 LYS cc_start: 0.8304 (mtmm) cc_final: 0.8076 (mtmm) REVERT: A 939 GLN cc_start: 0.7686 (mm-40) cc_final: 0.7423 (mm-40) REVERT: A 947 ASP cc_start: 0.7377 (t0) cc_final: 0.6937 (t0) REVERT: A 964 LEU cc_start: 0.8610 (mt) cc_final: 0.8286 (tp) REVERT: A 972 ARG cc_start: 0.6691 (ttp80) cc_final: 0.6293 (ttp80) REVERT: A 973 VAL cc_start: 0.7917 (t) cc_final: 0.6539 (t) REVERT: A 976 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7182 (mt-10) REVERT: A 992 MET cc_start: 0.2850 (tpp) cc_final: 0.2446 (tpt) REVERT: A 1890 GLU cc_start: 0.7661 (mm-30) cc_final: 0.7235 (tp30) REVERT: A 1892 LYS cc_start: 0.8153 (ttmm) cc_final: 0.7742 (ttmt) REVERT: A 1893 ARG cc_start: 0.7558 (mtt180) cc_final: 0.7085 (ttm-80) REVERT: A 1906 GLN cc_start: 0.8221 (mm110) cc_final: 0.7728 (mm110) REVERT: A 1907 LEU cc_start: 0.7997 (mt) cc_final: 0.7681 (mm) REVERT: A 1949 TRP cc_start: 0.8132 (m100) cc_final: 0.7144 (m100) REVERT: A 1957 ARG cc_start: 0.7784 (mtp180) cc_final: 0.7556 (mtm-85) REVERT: A 1998 TRP cc_start: 0.8263 (p90) cc_final: 0.7597 (p90) REVERT: A 2029 ARG cc_start: 0.7041 (mmm-85) cc_final: 0.6766 (mmm-85) REVERT: A 2041 ASP cc_start: 0.7064 (OUTLIER) cc_final: 0.6516 (t0) REVERT: A 2062 VAL cc_start: 0.8437 (t) cc_final: 0.8122 (p) REVERT: A 2073 ASP cc_start: 0.7614 (m-30) cc_final: 0.7269 (m-30) REVERT: A 2076 GLU cc_start: 0.6969 (mt-10) cc_final: 0.6176 (tt0) REVERT: A 2080 THR cc_start: 0.8787 (m) cc_final: 0.8523 (p) REVERT: A 2086 TYR cc_start: 0.7661 (p90) cc_final: 0.7258 (p90) REVERT: A 2103 GLU cc_start: 0.7595 (pp20) cc_final: 0.7278 (pp20) REVERT: A 2109 LYS cc_start: 0.8218 (mmtp) cc_final: 0.7766 (mmmt) REVERT: A 2131 ASP cc_start: 0.7504 (p0) cc_final: 0.7281 (p0) REVERT: A 2143 THR cc_start: 0.8653 (m) cc_final: 0.8341 (p) REVERT: A 2144 MET cc_start: 0.7606 (mmt) cc_final: 0.7306 (mmm) REVERT: A 2150 ASP cc_start: 0.7113 (m-30) cc_final: 0.6619 (m-30) REVERT: A 2174 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7383 (mm-30) REVERT: A 2184 ARG cc_start: 0.7459 (mtp85) cc_final: 0.7146 (mtp85) REVERT: A 2188 ASP cc_start: 0.6736 (m-30) cc_final: 0.6499 (m-30) REVERT: B 185 ARG cc_start: 0.7921 (mmt-90) cc_final: 0.7630 (mmt-90) REVERT: B 192 ARG cc_start: 0.7922 (mtp180) cc_final: 0.7599 (ttp80) REVERT: B 275 GLU cc_start: 0.7609 (tp30) cc_final: 0.7225 (tp30) REVERT: C 7 ASP cc_start: 0.5934 (t0) cc_final: 0.5496 (t0) REVERT: C 23 SER cc_start: 0.7528 (m) cc_final: 0.7161 (p) REVERT: C 38 LYS cc_start: 0.8059 (tttt) cc_final: 0.7542 (tttt) REVERT: C 40 PHE cc_start: 0.7939 (m-80) cc_final: 0.7731 (m-10) REVERT: C 44 GLN cc_start: 0.7529 (mt0) cc_final: 0.7309 (mt0) REVERT: C 72 ARG cc_start: 0.7643 (tpp80) cc_final: 0.6901 (mmm-85) REVERT: C 76 ASP cc_start: 0.7723 (m-30) cc_final: 0.7307 (m-30) REVERT: C 81 LYS cc_start: 0.7974 (tppp) cc_final: 0.7219 (tppp) REVERT: C 82 GLU cc_start: 0.7515 (tp30) cc_final: 0.7188 (tp30) REVERT: C 84 TYR cc_start: 0.7366 (m-80) cc_final: 0.7139 (m-10) REVERT: C 106 GLN cc_start: 0.8265 (mt0) cc_final: 0.8019 (mt0) REVERT: C 110 ASN cc_start: 0.7550 (m-40) cc_final: 0.7296 (m-40) REVERT: C 166 LYS cc_start: 0.5832 (mmtt) cc_final: 0.5487 (mptt) REVERT: C 168 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7272 (mm-30) REVERT: C 185 LYS cc_start: 0.8076 (mtmm) cc_final: 0.7699 (mtmm) REVERT: C 217 TYR cc_start: 0.7639 (m-80) cc_final: 0.7060 (m-80) REVERT: C 218 ARG cc_start: 0.6416 (ttp80) cc_final: 0.5843 (ttp80) REVERT: C 221 ASP cc_start: 0.7682 (m-30) cc_final: 0.7388 (m-30) REVERT: C 230 ASN cc_start: 0.8198 (t0) cc_final: 0.7927 (t0) REVERT: C 246 LYS cc_start: 0.8044 (mmmt) cc_final: 0.7348 (mmmt) REVERT: C 248 PHE cc_start: 0.8661 (p90) cc_final: 0.8001 (p90) REVERT: C 255 MET cc_start: 0.6598 (ttm) cc_final: 0.6381 (mmm) REVERT: C 279 GLU cc_start: 0.7446 (tp30) cc_final: 0.7158 (tp30) REVERT: C 280 ILE cc_start: 0.7878 (mt) cc_final: 0.7562 (mm) REVERT: C 341 THR cc_start: 0.8490 (m) cc_final: 0.7997 (p) REVERT: C 378 THR cc_start: 0.7193 (p) cc_final: 0.6939 (t) REVERT: C 380 GLU cc_start: 0.7896 (mp0) cc_final: 0.7071 (mp0) REVERT: C 393 LYS cc_start: 0.8165 (mttt) cc_final: 0.7846 (mtpp) REVERT: D 30 ARG cc_start: 0.7345 (ttm170) cc_final: 0.7108 (ttm170) REVERT: E 21 VAL cc_start: 0.8290 (t) cc_final: 0.7989 (p) REVERT: E 59 LYS cc_start: 0.7723 (mtmt) cc_final: 0.7486 (mtmm) REVERT: E 76 LYS cc_start: 0.7619 (mttp) cc_final: 0.7306 (mttp) REVERT: E 81 LEU cc_start: 0.8269 (mt) cc_final: 0.8001 (mm) REVERT: E 85 GLN cc_start: 0.8316 (mm-40) cc_final: 0.8052 (mm-40) REVERT: E 100 GLU cc_start: 0.7244 (mt-10) cc_final: 0.6956 (mt-10) REVERT: E 105 GLU cc_start: 0.7392 (mt-10) cc_final: 0.6994 (mt-10) REVERT: E 110 GLU cc_start: 0.7249 (tp30) cc_final: 0.6859 (tp30) REVERT: E 118 ARG cc_start: 0.6906 (mtp85) cc_final: 0.6608 (mtp85) REVERT: E 127 THR cc_start: 0.8425 (m) cc_final: 0.8046 (p) REVERT: E 134 GLU cc_start: 0.7237 (tt0) cc_final: 0.6597 (tt0) REVERT: E 162 LYS cc_start: 0.8382 (ptmt) cc_final: 0.8023 (ptmt) REVERT: E 168 LYS cc_start: 0.8164 (ttmt) cc_final: 0.7783 (ttmm) REVERT: E 182 LYS cc_start: 0.8129 (mtmt) cc_final: 0.7678 (mtmt) REVERT: E 189 ASP cc_start: 0.7542 (m-30) cc_final: 0.7152 (m-30) REVERT: E 190 VAL cc_start: 0.7938 (t) cc_final: 0.7424 (m) REVERT: E 206 CYS cc_start: 0.8283 (t) cc_final: 0.7743 (t) REVERT: E 225 LYS cc_start: 0.8267 (mmtt) cc_final: 0.7975 (mmtt) REVERT: E 267 LYS cc_start: 0.7562 (mttp) cc_final: 0.7257 (mttp) REVERT: E 268 LYS cc_start: 0.7836 (mttt) cc_final: 0.7425 (mtmt) REVERT: E 320 GLU cc_start: 0.7477 (mt-10) cc_final: 0.7166 (mt-10) REVERT: E 327 VAL cc_start: 0.8352 (t) cc_final: 0.7951 (p) REVERT: E 333 ARG cc_start: 0.7846 (mmt-90) cc_final: 0.7481 (mpt180) REVERT: E 346 SER cc_start: 0.8468 (m) cc_final: 0.7904 (t) REVERT: E 372 LYS cc_start: 0.8331 (mtpt) cc_final: 0.8121 (ttpp) REVERT: E 389 GLU cc_start: 0.7492 (tt0) cc_final: 0.7256 (tt0) REVERT: E 403 LEU cc_start: 0.7833 (tt) cc_final: 0.7501 (tp) REVERT: E 426 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6513 (mm-30) REVERT: E 431 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7105 (mt-10) REVERT: E 442 SER cc_start: 0.7812 (m) cc_final: 0.7461 (p) REVERT: E 445 LYS cc_start: 0.8132 (mmtp) cc_final: 0.7776 (mmtp) REVERT: E 446 ILE cc_start: 0.8291 (mt) cc_final: 0.7858 (tp) REVERT: F 29 ARG cc_start: 0.7530 (mpt-90) cc_final: 0.7264 (mpt-90) REVERT: F 38 GLU cc_start: 0.7619 (mm-30) cc_final: 0.7351 (mm-30) REVERT: F 98 THR cc_start: 0.7724 (m) cc_final: 0.7504 (p) REVERT: F 139 GLU cc_start: 0.6832 (tt0) cc_final: 0.6485 (tt0) REVERT: F 147 ILE cc_start: 0.7931 (mt) cc_final: 0.7596 (tt) REVERT: F 162 THR cc_start: 0.8494 (m) cc_final: 0.7989 (p) REVERT: F 168 MET cc_start: 0.7485 (mtp) cc_final: 0.7173 (mtp) REVERT: F 184 LYS cc_start: 0.8036 (mmtm) cc_final: 0.7642 (mmtm) REVERT: F 188 GLN cc_start: 0.7981 (mt0) cc_final: 0.7628 (mp10) REVERT: F 192 VAL cc_start: 0.8502 (t) cc_final: 0.8192 (p) REVERT: F 197 LYS cc_start: 0.8164 (mtpt) cc_final: 0.7924 (mtpp) REVERT: F 209 PHE cc_start: 0.7398 (p90) cc_final: 0.6975 (p90) REVERT: F 218 MET cc_start: 0.6864 (tpp) cc_final: 0.6373 (ttt) REVERT: F 234 LYS cc_start: 0.7792 (mttt) cc_final: 0.7442 (mttt) REVERT: F 247 ILE cc_start: 0.7839 (mt) cc_final: 0.7625 (mm) REVERT: F 264 ASP cc_start: 0.6388 (t0) cc_final: 0.6179 (t0) REVERT: F 269 LYS cc_start: 0.8206 (mmtp) cc_final: 0.7623 (mmtp) REVERT: F 279 LYS cc_start: 0.8197 (tppp) cc_final: 0.7876 (tptm) REVERT: F 300 GLU cc_start: 0.7271 (mm-30) cc_final: 0.6377 (mm-30) REVERT: F 306 ILE cc_start: 0.8250 (tp) cc_final: 0.7907 (tt) REVERT: F 362 TYR cc_start: 0.7523 (m-80) cc_final: 0.7187 (m-80) REVERT: F 411 LEU cc_start: 0.8196 (mt) cc_final: 0.7813 (mm) REVERT: F 416 ARG cc_start: 0.8185 (ptt90) cc_final: 0.7572 (ptt-90) REVERT: F 417 LYS cc_start: 0.8413 (mttm) cc_final: 0.8174 (mttm) REVERT: F 427 LYS cc_start: 0.8195 (mmtt) cc_final: 0.7975 (mmtt) REVERT: F 445 GLU cc_start: 0.7270 (mm-30) cc_final: 0.6718 (mm-30) REVERT: F 452 PHE cc_start: 0.7456 (m-80) cc_final: 0.7215 (m-10) REVERT: G 27 ASP cc_start: 0.7344 (t70) cc_final: 0.7128 (t0) REVERT: G 46 ARG cc_start: 0.7929 (ttp-110) cc_final: 0.7395 (mtp85) REVERT: G 54 GLU cc_start: 0.7361 (mm-30) cc_final: 0.6850 (mm-30) REVERT: G 61 MET cc_start: 0.7935 (mmm) cc_final: 0.7636 (mmm) REVERT: G 105 GLU cc_start: 0.7448 (mt-10) cc_final: 0.6584 (tt0) REVERT: G 113 MET cc_start: 0.7699 (tpt) cc_final: 0.7125 (tpt) REVERT: G 116 PHE cc_start: 0.8104 (m-80) cc_final: 0.7730 (m-80) REVERT: G 118 ARG cc_start: 0.7109 (mtt90) cc_final: 0.6596 (mtt90) REVERT: G 125 LYS cc_start: 0.8222 (mtmt) cc_final: 0.7851 (mmmt) REVERT: G 128 LYS cc_start: 0.8462 (tttt) cc_final: 0.7462 (tptm) REVERT: G 134 GLU cc_start: 0.7815 (tt0) cc_final: 0.7231 (tm-30) REVERT: G 152 LYS cc_start: 0.6710 (mttm) cc_final: 0.6448 (mttp) REVERT: G 158 ILE cc_start: 0.8488 (mt) cc_final: 0.8225 (mp) REVERT: G 161 LEU cc_start: 0.8359 (mt) cc_final: 0.8077 (mt) REVERT: G 165 LYS cc_start: 0.7929 (pttp) cc_final: 0.7407 (ptmm) REVERT: G 168 LYS cc_start: 0.7218 (tttm) cc_final: 0.6616 (ttmm) REVERT: G 186 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7350 (mt-10) REVERT: G 193 ILE cc_start: 0.8009 (mt) cc_final: 0.7441 (tt) REVERT: G 215 LEU cc_start: 0.8000 (tp) cc_final: 0.7752 (tp) REVERT: G 235 ILE cc_start: 0.8598 (mp) cc_final: 0.8171 (pt) REVERT: G 259 MET cc_start: 0.7518 (mmt) cc_final: 0.7188 (mmm) REVERT: G 268 LYS cc_start: 0.7559 (mttt) cc_final: 0.7029 (mtmt) REVERT: G 281 LYS cc_start: 0.8015 (mtpp) cc_final: 0.7502 (mtpp) REVERT: G 302 ASP cc_start: 0.7205 (t0) cc_final: 0.6850 (t0) REVERT: G 303 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6720 (mm-30) REVERT: G 308 ASP cc_start: 0.6945 (p0) cc_final: 0.5695 (p0) REVERT: G 311 CYS cc_start: 0.8388 (m) cc_final: 0.8002 (m) REVERT: G 320 GLU cc_start: 0.7030 (mt-10) cc_final: 0.6385 (mp0) REVERT: G 332 ASN cc_start: 0.8434 (p0) cc_final: 0.8173 (p0) REVERT: G 366 TYR cc_start: 0.8085 (m-80) cc_final: 0.7709 (m-80) REVERT: G 396 GLU cc_start: 0.7007 (tp30) cc_final: 0.6785 (tp30) REVERT: G 416 LEU cc_start: 0.8391 (tp) cc_final: 0.8025 (tt) REVERT: G 432 GLU cc_start: 0.7141 (tt0) cc_final: 0.6886 (tt0) REVERT: G 445 LYS cc_start: 0.8513 (mttm) cc_final: 0.8125 (mtpp) REVERT: G 446 ILE cc_start: 0.8413 (mt) cc_final: 0.8139 (tp) REVERT: G 447 LEU cc_start: 0.8235 (mt) cc_final: 0.8027 (mp) REVERT: H 19 ILE cc_start: 0.8766 (tt) cc_final: 0.8249 (tp) REVERT: H 37 LEU cc_start: 0.8621 (mt) cc_final: 0.8312 (mt) REVERT: H 38 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7375 (mm-30) REVERT: H 54 ARG cc_start: 0.7805 (ttt90) cc_final: 0.7310 (mtp180) REVERT: H 111 LEU cc_start: 0.8434 (mp) cc_final: 0.8201 (mp) REVERT: H 115 LYS cc_start: 0.7895 (mtmm) cc_final: 0.7576 (mtmm) REVERT: H 117 GLU cc_start: 0.7535 (tp30) cc_final: 0.7099 (tp30) REVERT: H 121 GLN cc_start: 0.7948 (mt0) cc_final: 0.7674 (mt0) REVERT: H 132 LYS cc_start: 0.8450 (ttmm) cc_final: 0.8226 (ttmm) REVERT: H 136 GLU cc_start: 0.7433 (tp30) cc_final: 0.6539 (tp30) REVERT: H 160 LYS cc_start: 0.8309 (mttt) cc_final: 0.7955 (mmtt) REVERT: H 162 THR cc_start: 0.8616 (m) cc_final: 0.8184 (p) REVERT: H 167 GLU cc_start: 0.7620 (mt-10) cc_final: 0.7250 (mt-10) REVERT: H 168 MET cc_start: 0.6978 (ttm) cc_final: 0.6559 (ttm) REVERT: H 171 ILE cc_start: 0.8417 (OUTLIER) cc_final: 0.8141 (mt) REVERT: H 184 LYS cc_start: 0.8368 (ttpt) cc_final: 0.7939 (ttpt) REVERT: H 191 ASP cc_start: 0.7339 (m-30) cc_final: 0.7079 (m-30) REVERT: H 192 VAL cc_start: 0.8131 (t) cc_final: 0.7787 (m) REVERT: H 197 LYS cc_start: 0.7841 (mtpt) cc_final: 0.7519 (mtpt) REVERT: H 204 LYS cc_start: 0.8380 (mtpt) cc_final: 0.8055 (mtpt) REVERT: H 255 GLN cc_start: 0.8075 (mm110) cc_final: 0.7812 (mt0) REVERT: H 282 GLU cc_start: 0.7287 (tt0) cc_final: 0.7006 (tt0) REVERT: H 290 GLU cc_start: 0.6882 (tt0) cc_final: 0.6364 (tt0) REVERT: H 300 GLU cc_start: 0.7346 (mt-10) cc_final: 0.7067 (mt-10) REVERT: H 303 MET cc_start: 0.7061 (mmp) cc_final: 0.6834 (mmt) REVERT: H 305 ASP cc_start: 0.7227 (m-30) cc_final: 0.6839 (m-30) REVERT: H 307 GLU cc_start: 0.7551 (mm-30) cc_final: 0.7315 (mm-30) REVERT: H 308 SER cc_start: 0.7797 (m) cc_final: 0.7373 (p) REVERT: H 313 ASN cc_start: 0.7253 (m-40) cc_final: 0.6599 (m-40) REVERT: H 324 LEU cc_start: 0.8312 (tp) cc_final: 0.8023 (tt) REVERT: H 349 ASP cc_start: 0.7061 (p0) cc_final: 0.6504 (p0) REVERT: H 351 LEU cc_start: 0.7992 (mt) cc_final: 0.7736 (mt) REVERT: H 358 SER cc_start: 0.8571 (m) cc_final: 0.8361 (t) REVERT: H 360 THR cc_start: 0.8119 (p) cc_final: 0.7904 (p) REVERT: H 368 LYS cc_start: 0.8570 (ttmt) cc_final: 0.8147 (ttpp) REVERT: H 376 GLU cc_start: 0.6986 (tp30) cc_final: 0.6708 (tp30) REVERT: H 387 TYR cc_start: 0.8358 (m-80) cc_final: 0.8086 (m-80) REVERT: H 388 THR cc_start: 0.8270 (p) cc_final: 0.8008 (t) REVERT: H 393 ILE cc_start: 0.8222 (mt) cc_final: 0.7897 (mm) REVERT: H 427 LYS cc_start: 0.8098 (mmtp) cc_final: 0.7745 (mmtp) REVERT: H 444 LYS cc_start: 0.8181 (mttp) cc_final: 0.7832 (tttp) REVERT: I 21 VAL cc_start: 0.7930 (t) cc_final: 0.7549 (p) REVERT: I 22 LYS cc_start: 0.8514 (mmtt) cc_final: 0.8091 (mmmm) REVERT: I 52 ILE cc_start: 0.8251 (mm) cc_final: 0.8045 (mt) REVERT: I 60 LYS cc_start: 0.8425 (ptpt) cc_final: 0.7965 (ptpt) REVERT: I 83 ILE cc_start: 0.8134 (mt) cc_final: 0.7857 (mm) REVERT: I 85 GLN cc_start: 0.8418 (mm-40) cc_final: 0.8102 (mm-40) REVERT: I 113 MET cc_start: 0.6921 (mmm) cc_final: 0.6669 (mmm) REVERT: I 115 ASN cc_start: 0.7313 (m110) cc_final: 0.7113 (m-40) REVERT: I 123 ARG cc_start: 0.8175 (ttm-80) cc_final: 0.7778 (ttm-80) REVERT: I 125 LYS cc_start: 0.8065 (ttpp) cc_final: 0.7780 (ttpp) REVERT: I 129 GLU cc_start: 0.7039 (mt-10) cc_final: 0.6536 (mt-10) REVERT: I 137 GLU cc_start: 0.6923 (OUTLIER) cc_final: 0.6591 (tm-30) REVERT: I 142 GLU cc_start: 0.6473 (tm-30) cc_final: 0.6012 (tm-30) REVERT: I 158 ILE cc_start: 0.8454 (mm) cc_final: 0.7654 (mt) REVERT: I 170 LEU cc_start: 0.8467 (mt) cc_final: 0.8247 (mt) REVERT: I 175 SER cc_start: 0.8341 (m) cc_final: 0.7994 (p) REVERT: I 177 PHE cc_start: 0.7815 (t80) cc_final: 0.7049 (t80) REVERT: I 178 GLU cc_start: 0.7225 (tp30) cc_final: 0.6849 (tp30) REVERT: I 181 GLN cc_start: 0.7703 (mt0) cc_final: 0.7323 (mt0) REVERT: I 184 ARG cc_start: 0.7546 (mtt180) cc_final: 0.7200 (mtt180) REVERT: I 186 GLU cc_start: 0.6999 (mm-30) cc_final: 0.6639 (mm-30) REVERT: I 189 ASP cc_start: 0.7268 (m-30) cc_final: 0.6956 (m-30) REVERT: I 201 LYS cc_start: 0.7215 (ttmt) cc_final: 0.6779 (tttt) REVERT: I 218 GLU cc_start: 0.6838 (tm-30) cc_final: 0.6582 (tm-30) REVERT: I 221 VAL cc_start: 0.8483 (t) cc_final: 0.8199 (m) REVERT: I 244 ASP cc_start: 0.6865 (m-30) cc_final: 0.6556 (m-30) REVERT: I 247 ASN cc_start: 0.8242 (m-40) cc_final: 0.7944 (m-40) REVERT: I 274 LYS cc_start: 0.7764 (tptt) cc_final: 0.7461 (tptm) REVERT: I 280 ASN cc_start: 0.8081 (m-40) cc_final: 0.7874 (m-40) REVERT: I 285 LYS cc_start: 0.8200 (tttp) cc_final: 0.7866 (ttmm) REVERT: I 287 ILE cc_start: 0.7932 (mt) cc_final: 0.7726 (mt) REVERT: I 303 GLU cc_start: 0.7272 (mm-30) cc_final: 0.6887 (mm-30) REVERT: I 313 THR cc_start: 0.7801 (m) cc_final: 0.7238 (p) REVERT: I 320 GLU cc_start: 0.7339 (mt-10) cc_final: 0.7073 (mt-10) REVERT: I 362 ARG cc_start: 0.7103 (ttp80) cc_final: 0.6780 (ttp80) REVERT: I 371 MET cc_start: 0.7969 (mtt) cc_final: 0.7588 (mtm) REVERT: I 376 LYS cc_start: 0.8251 (tptp) cc_final: 0.7950 (tptp) REVERT: I 388 GLU cc_start: 0.7746 (tp30) cc_final: 0.7525 (tp30) REVERT: I 392 ASN cc_start: 0.7791 (m-40) cc_final: 0.7053 (m-40) REVERT: I 396 GLU cc_start: 0.7531 (mt-10) cc_final: 0.7031 (mp0) REVERT: I 434 SER cc_start: 0.8434 (m) cc_final: 0.8210 (p) REVERT: I 441 LYS cc_start: 0.7951 (mttm) cc_final: 0.7401 (mtpp) REVERT: J 40 ARG cc_start: 0.7605 (mtt90) cc_final: 0.7380 (mtt180) REVERT: J 43 SER cc_start: 0.8497 (t) cc_final: 0.8139 (m) REVERT: J 65 GLU cc_start: 0.6702 (tm-30) cc_final: 0.6162 (tm-30) REVERT: J 112 GLU cc_start: 0.6296 (tp30) cc_final: 0.6010 (tp30) REVERT: J 160 LYS cc_start: 0.7635 (mmtm) cc_final: 0.6732 (mmtm) REVERT: J 168 MET cc_start: 0.7278 (ptp) cc_final: 0.6798 (ptt) REVERT: J 171 ILE cc_start: 0.8315 (tt) cc_final: 0.8066 (tp) REVERT: J 178 MET cc_start: 0.8241 (tpp) cc_final: 0.7543 (tpp) REVERT: J 180 GLU cc_start: 0.7580 (mt-10) cc_final: 0.7366 (tt0) REVERT: J 182 LEU cc_start: 0.8303 (mt) cc_final: 0.8054 (mt) REVERT: J 231 GLU cc_start: 0.7108 (mm-30) cc_final: 0.6664 (mm-30) REVERT: J 237 GLU cc_start: 0.7011 (tm-30) cc_final: 0.6299 (tm-30) REVERT: J 251 ASN cc_start: 0.7652 (m-40) cc_final: 0.7197 (m110) REVERT: J 264 ASP cc_start: 0.6783 (m-30) cc_final: 0.6251 (m-30) REVERT: J 268 ILE cc_start: 0.7916 (mt) cc_final: 0.7701 (mm) REVERT: J 284 ARG cc_start: 0.7622 (ttp80) cc_final: 0.7309 (ttt180) REVERT: J 285 GLU cc_start: 0.7172 (mm-30) cc_final: 0.6687 (mm-30) REVERT: J 303 MET cc_start: 0.7692 (mmp) cc_final: 0.7261 (mmm) REVERT: J 306 ILE cc_start: 0.8076 (tp) cc_final: 0.7833 (tp) REVERT: J 314 ARG cc_start: 0.7412 (mmt180) cc_final: 0.6531 (mmt180) REVERT: J 319 ASP cc_start: 0.7645 (p0) cc_final: 0.7351 (p0) REVERT: J 348 ILE cc_start: 0.7771 (tp) cc_final: 0.7312 (tp) REVERT: J 352 ASP cc_start: 0.7666 (m-30) cc_final: 0.7101 (m-30) REVERT: J 358 SER cc_start: 0.8800 (m) cc_final: 0.8233 (p) REVERT: J 369 GLN cc_start: 0.7688 (tp-100) cc_final: 0.7193 (tp-100) REVERT: J 375 CYS cc_start: 0.8342 (m) cc_final: 0.8088 (m) REVERT: J 384 GLU cc_start: 0.7188 (mm-30) cc_final: 0.6953 (mm-30) REVERT: J 393 ILE cc_start: 0.8684 (mt) cc_final: 0.8276 (mm) REVERT: J 398 SER cc_start: 0.6973 (t) cc_final: 0.6384 (m) REVERT: J 407 THR cc_start: 0.7958 (p) cc_final: 0.7555 (t) REVERT: J 410 SER cc_start: 0.8203 (t) cc_final: 0.7962 (m) REVERT: J 417 LYS cc_start: 0.8277 (mmtm) cc_final: 0.8053 (mmtm) REVERT: J 441 GLN cc_start: 0.8234 (mm-40) cc_final: 0.7900 (mp10) REVERT: Q 58 LEU cc_start: 0.8112 (mt) cc_final: 0.7889 (mt) REVERT: Q 85 HIS cc_start: 0.8322 (m170) cc_final: 0.7826 (m90) REVERT: Q 87 GLN cc_start: 0.8197 (tt0) cc_final: 0.7876 (tt0) REVERT: S 74 LYS cc_start: 0.8743 (mtmt) cc_final: 0.8543 (mtmt) REVERT: S 87 VAL cc_start: 0.8916 (t) cc_final: 0.8646 (p) REVERT: T 57 LYS cc_start: 0.8060 (mmmt) cc_final: 0.7637 (mmmt) REVERT: T 65 PHE cc_start: 0.8306 (t80) cc_final: 0.8051 (t80) REVERT: T 68 ASP cc_start: 0.7458 (t0) cc_final: 0.7211 (t0) REVERT: T 76 GLU cc_start: 0.7157 (tp30) cc_final: 0.6789 (tp30) REVERT: T 78 SER cc_start: 0.8632 (p) cc_final: 0.8383 (p) REVERT: T 108 LYS cc_start: 0.8257 (mtmm) cc_final: 0.7819 (mtmm) REVERT: U 97 GLU cc_start: 0.7530 (mt-10) cc_final: 0.7204 (mt-10) REVERT: U 99 TYR cc_start: 0.8391 (t80) cc_final: 0.7867 (t80) REVERT: U 105 GLU cc_start: 0.7285 (tt0) cc_final: 0.6908 (tt0) REVERT: U 108 ASN cc_start: 0.8189 (t0) cc_final: 0.7800 (t0) REVERT: V 64 ASN cc_start: 0.8565 (m-40) cc_final: 0.8159 (m-40) REVERT: V 67 ARG cc_start: 0.7950 (ttm-80) cc_final: 0.7716 (ttm-80) REVERT: V 68 ASP cc_start: 0.7684 (m-30) cc_final: 0.7147 (m-30) REVERT: V 71 THR cc_start: 0.8761 (m) cc_final: 0.8451 (p) REVERT: V 82 THR cc_start: 0.8796 (t) cc_final: 0.8544 (p) REVERT: V 84 MET cc_start: 0.7869 (tpp) cc_final: 0.7631 (tpt) REVERT: W 40 ARG cc_start: 0.8164 (mtp-110) cc_final: 0.7762 (mtp85) REVERT: W 52 ARG cc_start: 0.8213 (mtm-85) cc_final: 0.7941 (mtm-85) REVERT: W 69 ARG cc_start: 0.8634 (mtm-85) cc_final: 0.7880 (mtm-85) REVERT: W 73 GLU cc_start: 0.7315 (tm-30) cc_final: 0.7093 (tt0) REVERT: W 90 MET cc_start: 0.7481 (mmm) cc_final: 0.7278 (mmm) REVERT: W 99 TYR cc_start: 0.8008 (t80) cc_final: 0.7514 (t80) REVERT: W 126 LEU cc_start: 0.8366 (tp) cc_final: 0.8146 (tp) REVERT: X 27 GLN cc_start: 0.8627 (mm110) cc_final: 0.8355 (mm-40) REVERT: X 67 ARG cc_start: 0.8040 (ttp80) cc_final: 0.7567 (ptp-110) REVERT: X 73 THR cc_start: 0.8110 (OUTLIER) cc_final: 0.7818 (p) REVERT: X 78 ARG cc_start: 0.7906 (ttp-110) cc_final: 0.7693 (ttp-110) REVERT: X 84 MET cc_start: 0.7930 (mmm) cc_final: 0.7680 (mmm) outliers start: 124 outliers final: 86 residues processed: 1648 average time/residue: 0.2838 time to fit residues: 729.8904 Evaluate side-chains 1679 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 1588 time to evaluate : 1.346 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 683 GLU Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 800 HIS Chi-restraints excluded: chain A residue 818 SER Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 959 GLU Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 2041 ASP Chi-restraints excluded: chain A residue 2115 ILE Chi-restraints excluded: chain A residue 2155 ILE Chi-restraints excluded: chain C residue 62 LYS Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 167 LYS Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 253 GLU Chi-restraints excluded: chain C residue 254 GLU Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain C residue 391 GLU Chi-restraints excluded: chain C residue 392 GLU Chi-restraints excluded: chain D residue 33 GLU Chi-restraints excluded: chain E residue 142 GLU Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 178 GLU Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 364 MET Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain F residue 62 MET Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 238 VAL Chi-restraints excluded: chain F residue 246 GLU Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 437 SER Chi-restraints excluded: chain F residue 453 ASN Chi-restraints excluded: chain G residue 57 LYS Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 279 ILE Chi-restraints excluded: chain G residue 294 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 182 LEU Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 205 LEU Chi-restraints excluded: chain H residue 211 ARG Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 124 ILE Chi-restraints excluded: chain I residue 127 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 137 GLU Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 295 VAL Chi-restraints excluded: chain I residue 391 LEU Chi-restraints excluded: chain J residue 67 LYS Chi-restraints excluded: chain J residue 134 GLU Chi-restraints excluded: chain J residue 144 GLU Chi-restraints excluded: chain J residue 164 LYS Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 335 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain J residue 451 LEU Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 80 LEU Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain S residue 54 VAL Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 93 GLN Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain X residue 25 ASN Chi-restraints excluded: chain X residue 73 THR Chi-restraints excluded: chain X residue 96 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 46 optimal weight: 2.9990 chunk 326 optimal weight: 4.9990 chunk 337 optimal weight: 1.9990 chunk 394 optimal weight: 6.9990 chunk 15 optimal weight: 0.9980 chunk 446 optimal weight: 2.9990 chunk 140 optimal weight: 2.9990 chunk 168 optimal weight: 3.9990 chunk 174 optimal weight: 0.6980 chunk 210 optimal weight: 3.9990 chunk 327 optimal weight: 0.9980 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 800 HIS A 819 GLN A2153 HIS A2182 GLN ** C 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 91 GLN ** E 420 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 78 GLN F 226 GLN ** F 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 335 ASN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 385 ASN J 404 GLN ** X 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.108654 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3128 r_free = 0.3128 target = 0.092500 restraints weight = 75694.225| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3179 r_free = 0.3179 target = 0.095518 restraints weight = 33853.025| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3211 r_free = 0.3211 target = 0.097432 restraints weight = 18657.426| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 51)----------------| | r_work = 0.3231 r_free = 0.3231 target = 0.098663 restraints weight = 12029.921| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3244 r_free = 0.3244 target = 0.099416 restraints weight = 8826.002| |-----------------------------------------------------------------------------| r_work (final): 0.3232 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7528 moved from start: 0.2800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 43177 Z= 0.232 Angle : 0.627 9.055 59256 Z= 0.331 Chirality : 0.045 0.297 6751 Planarity : 0.005 0.066 6807 Dihedral : 20.431 177.336 7709 Min Nonbonded Distance : 1.808 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 3.26 % Allowed : 18.01 % Favored : 78.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.27 (0.12), residues: 4663 helix: 1.66 (0.11), residues: 2319 sheet: -0.01 (0.19), residues: 685 loop : 0.19 (0.15), residues: 1659 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG A2094 TYR 0.036 0.002 TYR V 88 PHE 0.022 0.002 PHE R 65 TRP 0.017 0.002 TRP F 283 HIS 0.008 0.001 HIS C 312 Details of bonding type rmsd/Z covalent geometry : bond 0.00467 / 0.23 (43169) covalent geometry : angle 0.62601 / 0.33 (59247) hydrogen bonds : bond 0.04498 / 3.04 ( 2065) hydrogen bonds : angle 4.05678 / 2.94 ( 5700) metal coordination : bond 0.01967 / 0.74 ( 8) metal coordination : angle 3.01549 / 1.71 ( 9) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1749 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 132 poor density : 1617 time to evaluate : 1.509 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 619 ARG cc_start: 0.7037 (mtt180) cc_final: 0.6699 (mtt90) REVERT: A 634 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7361 (mm-30) REVERT: A 635 LYS cc_start: 0.8338 (tppt) cc_final: 0.7602 (tppt) REVERT: A 636 LYS cc_start: 0.8237 (mttt) cc_final: 0.7929 (mttp) REVERT: A 682 TRP cc_start: 0.8737 (t-100) cc_final: 0.8428 (t-100) REVERT: A 683 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7322 (tm-30) REVERT: A 694 LYS cc_start: 0.8024 (mttt) cc_final: 0.7676 (mtmm) REVERT: A 703 LYS cc_start: 0.8640 (mtpp) cc_final: 0.8284 (mtpp) REVERT: A 726 LYS cc_start: 0.8745 (mmmm) cc_final: 0.8439 (tppp) REVERT: A 738 LYS cc_start: 0.8305 (mtpt) cc_final: 0.7946 (mmmm) REVERT: A 741 ARG cc_start: 0.6930 (mtp85) cc_final: 0.6630 (mtp85) REVERT: A 781 SER cc_start: 0.8122 (t) cc_final: 0.7679 (p) REVERT: A 823 GLU cc_start: 0.6987 (tm-30) cc_final: 0.6049 (tm-30) REVERT: A 827 LYS cc_start: 0.8757 (mtpt) cc_final: 0.7892 (mtpt) REVERT: A 842 LYS cc_start: 0.8389 (mtmm) cc_final: 0.8076 (mtmm) REVERT: A 939 GLN cc_start: 0.7644 (mm-40) cc_final: 0.7443 (mm-40) REVERT: A 947 ASP cc_start: 0.7401 (t0) cc_final: 0.6949 (t0) REVERT: A 958 TYR cc_start: 0.7635 (t80) cc_final: 0.6395 (t80) REVERT: A 964 LEU cc_start: 0.8622 (mt) cc_final: 0.8284 (tp) REVERT: A 972 ARG cc_start: 0.6704 (ttp80) cc_final: 0.6330 (ttp80) REVERT: A 973 VAL cc_start: 0.7942 (t) cc_final: 0.6506 (t) REVERT: A 976 GLU cc_start: 0.7542 (mt-10) cc_final: 0.7193 (mt-10) REVERT: A 992 MET cc_start: 0.2878 (tpp) cc_final: 0.2357 (tpt) REVERT: A 1886 LEU cc_start: 0.8102 (OUTLIER) cc_final: 0.7865 (mm) REVERT: A 1890 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7204 (tp30) REVERT: A 1891 GLU cc_start: 0.7363 (tm-30) cc_final: 0.7011 (tm-30) REVERT: A 1893 ARG cc_start: 0.7513 (mtt180) cc_final: 0.7143 (ttm-80) REVERT: A 1906 GLN cc_start: 0.8209 (mm110) cc_final: 0.7745 (mm110) REVERT: A 1907 LEU cc_start: 0.7936 (mt) cc_final: 0.7576 (mm) REVERT: A 1949 TRP cc_start: 0.8096 (m100) cc_final: 0.6993 (m100) REVERT: A 1998 TRP cc_start: 0.8299 (p90) cc_final: 0.7452 (p90) REVERT: A 2023 ARG cc_start: 0.7518 (mmm160) cc_final: 0.6801 (mmm160) REVERT: A 2029 ARG cc_start: 0.7090 (mmm-85) cc_final: 0.6858 (mmm-85) REVERT: A 2041 ASP cc_start: 0.6974 (OUTLIER) cc_final: 0.6426 (t0) REVERT: A 2062 VAL cc_start: 0.8400 (t) cc_final: 0.8115 (p) REVERT: A 2073 ASP cc_start: 0.7676 (m-30) cc_final: 0.7351 (m-30) REVERT: A 2076 GLU cc_start: 0.7098 (mt-10) cc_final: 0.6129 (tt0) REVERT: A 2086 TYR cc_start: 0.7722 (p90) cc_final: 0.7301 (p90) REVERT: A 2094 ARG cc_start: 0.7150 (mtp180) cc_final: 0.6692 (mtp85) REVERT: A 2109 LYS cc_start: 0.8230 (mmtp) cc_final: 0.7804 (mmmt) REVERT: A 2131 ASP cc_start: 0.7541 (p0) cc_final: 0.7274 (p0) REVERT: A 2143 THR cc_start: 0.8607 (m) cc_final: 0.8328 (p) REVERT: A 2144 MET cc_start: 0.7614 (mmt) cc_final: 0.7338 (mmm) REVERT: A 2150 ASP cc_start: 0.7035 (m-30) cc_final: 0.6600 (m-30) REVERT: A 2155 ILE cc_start: 0.8874 (OUTLIER) cc_final: 0.8636 (mm) REVERT: A 2168 SER cc_start: 0.8655 (m) cc_final: 0.7858 (m) REVERT: A 2174 GLU cc_start: 0.7684 (mt-10) cc_final: 0.7370 (mm-30) REVERT: A 2184 ARG cc_start: 0.7447 (mtp85) cc_final: 0.6832 (mtp85) REVERT: A 2188 ASP cc_start: 0.6834 (m-30) cc_final: 0.6484 (m-30) REVERT: B 172 LEU cc_start: 0.8281 (mm) cc_final: 0.7801 (mm) REVERT: B 185 ARG cc_start: 0.7852 (mmt-90) cc_final: 0.7564 (mmt-90) REVERT: B 275 GLU cc_start: 0.7621 (tp30) cc_final: 0.7272 (tp30) REVERT: C 7 ASP cc_start: 0.5869 (t0) cc_final: 0.5468 (t0) REVERT: C 23 SER cc_start: 0.7587 (m) cc_final: 0.7183 (p) REVERT: C 38 LYS cc_start: 0.8050 (tttt) cc_final: 0.7545 (tttt) REVERT: C 40 PHE cc_start: 0.7975 (m-80) cc_final: 0.7732 (m-10) REVERT: C 44 GLN cc_start: 0.7516 (mt0) cc_final: 0.7274 (mt0) REVERT: C 72 ARG cc_start: 0.7586 (tpp80) cc_final: 0.6534 (mtp-110) REVERT: C 76 ASP cc_start: 0.7757 (m-30) cc_final: 0.7409 (m-30) REVERT: C 81 LYS cc_start: 0.8027 (tppp) cc_final: 0.7204 (tppp) REVERT: C 82 GLU cc_start: 0.7524 (tp30) cc_final: 0.7220 (tp30) REVERT: C 84 TYR cc_start: 0.7410 (m-80) cc_final: 0.7195 (m-10) REVERT: C 106 GLN cc_start: 0.8318 (mt0) cc_final: 0.8019 (mt0) REVERT: C 110 ASN cc_start: 0.7487 (m-40) cc_final: 0.7148 (m-40) REVERT: C 166 LYS cc_start: 0.5916 (mmtt) cc_final: 0.5597 (mmtt) REVERT: C 168 GLU cc_start: 0.7558 (mm-30) cc_final: 0.7322 (mm-30) REVERT: C 178 LYS cc_start: 0.7972 (ttmt) cc_final: 0.7598 (ttmm) REVERT: C 185 LYS cc_start: 0.8132 (OUTLIER) cc_final: 0.7761 (mtmm) REVERT: C 215 ASP cc_start: 0.6351 (t0) cc_final: 0.5743 (t70) REVERT: C 217 TYR cc_start: 0.7708 (m-80) cc_final: 0.7360 (m-80) REVERT: C 218 ARG cc_start: 0.6371 (ttp80) cc_final: 0.6135 (ttp80) REVERT: C 221 ASP cc_start: 0.7698 (m-30) cc_final: 0.7411 (m-30) REVERT: C 226 LYS cc_start: 0.7735 (mptt) cc_final: 0.7379 (mptt) REVERT: C 246 LYS cc_start: 0.8041 (mmmt) cc_final: 0.7349 (mmmt) REVERT: C 248 PHE cc_start: 0.8655 (p90) cc_final: 0.8065 (p90) REVERT: C 279 GLU cc_start: 0.7445 (tp30) cc_final: 0.7138 (tp30) REVERT: C 280 ILE cc_start: 0.7881 (mt) cc_final: 0.7577 (mm) REVERT: C 372 PHE cc_start: 0.8078 (t80) cc_final: 0.7797 (t80) REVERT: C 378 THR cc_start: 0.7279 (OUTLIER) cc_final: 0.7072 (t) REVERT: C 380 GLU cc_start: 0.7888 (mp0) cc_final: 0.7040 (mp0) REVERT: C 393 LYS cc_start: 0.8153 (mttt) cc_final: 0.7855 (mtpp) REVERT: D 30 ARG cc_start: 0.7323 (ttm170) cc_final: 0.7093 (ttm170) REVERT: E 21 VAL cc_start: 0.8295 (t) cc_final: 0.8010 (p) REVERT: E 59 LYS cc_start: 0.7697 (mtmt) cc_final: 0.7487 (mtmm) REVERT: E 76 LYS cc_start: 0.7581 (mttp) cc_final: 0.7211 (mttp) REVERT: E 81 LEU cc_start: 0.8262 (mt) cc_final: 0.8010 (mm) REVERT: E 85 GLN cc_start: 0.8287 (mm-40) cc_final: 0.7865 (mm-40) REVERT: E 100 GLU cc_start: 0.7248 (mt-10) cc_final: 0.7009 (mt-10) REVERT: E 105 GLU cc_start: 0.7448 (mt-10) cc_final: 0.6985 (mt-10) REVERT: E 110 GLU cc_start: 0.7237 (tp30) cc_final: 0.6813 (tp30) REVERT: E 118 ARG cc_start: 0.6899 (mtp85) cc_final: 0.6633 (mtp85) REVERT: E 127 THR cc_start: 0.8417 (m) cc_final: 0.7994 (p) REVERT: E 134 GLU cc_start: 0.7212 (tt0) cc_final: 0.6563 (tt0) REVERT: E 162 LYS cc_start: 0.8389 (ptmt) cc_final: 0.8046 (ptmt) REVERT: E 168 LYS cc_start: 0.8171 (ttmt) cc_final: 0.7814 (ttmm) REVERT: E 181 GLN cc_start: 0.7511 (mt0) cc_final: 0.7165 (mp10) REVERT: E 182 LYS cc_start: 0.8115 (mtmt) cc_final: 0.7681 (mtmt) REVERT: E 206 CYS cc_start: 0.8305 (t) cc_final: 0.7797 (t) REVERT: E 227 ASP cc_start: 0.6854 (t0) cc_final: 0.6635 (t0) REVERT: E 260 MET cc_start: 0.7792 (mmm) cc_final: 0.7525 (mmp) REVERT: E 267 LYS cc_start: 0.7551 (mttp) cc_final: 0.7310 (mttp) REVERT: E 268 LYS cc_start: 0.7851 (mttt) cc_final: 0.7574 (mtmt) REVERT: E 302 ASP cc_start: 0.6815 (t0) cc_final: 0.6468 (t0) REVERT: E 320 GLU cc_start: 0.7539 (mt-10) cc_final: 0.7148 (mt-10) REVERT: E 327 VAL cc_start: 0.8356 (t) cc_final: 0.7925 (p) REVERT: E 346 SER cc_start: 0.8442 (m) cc_final: 0.7876 (t) REVERT: E 372 LYS cc_start: 0.8368 (mtpt) cc_final: 0.8109 (ttpp) REVERT: E 389 GLU cc_start: 0.7495 (tt0) cc_final: 0.7254 (tt0) REVERT: E 403 LEU cc_start: 0.7760 (tt) cc_final: 0.7529 (tp) REVERT: E 426 GLU cc_start: 0.7153 (mm-30) cc_final: 0.6516 (mt-10) REVERT: E 431 GLU cc_start: 0.7473 (mt-10) cc_final: 0.7086 (mt-10) REVERT: E 442 SER cc_start: 0.7803 (m) cc_final: 0.7502 (p) REVERT: E 445 LYS cc_start: 0.8120 (mmtp) cc_final: 0.7796 (mmtp) REVERT: E 446 ILE cc_start: 0.8305 (mt) cc_final: 0.7885 (tp) REVERT: F 29 ARG cc_start: 0.7531 (mpt-90) cc_final: 0.7225 (mpt-90) REVERT: F 38 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7349 (mm-30) REVERT: F 59 VAL cc_start: 0.7633 (m) cc_final: 0.7305 (p) REVERT: F 90 MET cc_start: 0.7873 (mtp) cc_final: 0.7599 (mtp) REVERT: F 123 PHE cc_start: 0.7876 (m-10) cc_final: 0.7529 (m-80) REVERT: F 139 GLU cc_start: 0.6781 (tt0) cc_final: 0.6427 (tt0) REVERT: F 144 GLU cc_start: 0.7085 (tt0) cc_final: 0.6884 (tp30) REVERT: F 147 ILE cc_start: 0.7951 (mt) cc_final: 0.7605 (tt) REVERT: F 162 THR cc_start: 0.8530 (m) cc_final: 0.8056 (p) REVERT: F 168 MET cc_start: 0.7500 (mtp) cc_final: 0.7202 (mtp) REVERT: F 184 LYS cc_start: 0.8075 (mmtm) cc_final: 0.7651 (mmtm) REVERT: F 192 VAL cc_start: 0.8524 (t) cc_final: 0.8186 (p) REVERT: F 197 LYS cc_start: 0.8192 (mtpt) cc_final: 0.7783 (mtpp) REVERT: F 209 PHE cc_start: 0.7545 (p90) cc_final: 0.7198 (p90) REVERT: F 233 GLN cc_start: 0.8022 (tt0) cc_final: 0.7810 (tt0) REVERT: F 234 LYS cc_start: 0.7708 (mttt) cc_final: 0.7497 (mttt) REVERT: F 264 ASP cc_start: 0.6427 (t0) cc_final: 0.6202 (t0) REVERT: F 279 LYS cc_start: 0.8158 (tppp) cc_final: 0.7903 (tptm) REVERT: F 300 GLU cc_start: 0.7179 (mm-30) cc_final: 0.6390 (mm-30) REVERT: F 306 ILE cc_start: 0.8206 (tp) cc_final: 0.7854 (tt) REVERT: F 362 TYR cc_start: 0.7585 (m-80) cc_final: 0.7163 (m-80) REVERT: F 392 ARG cc_start: 0.7055 (ttp80) cc_final: 0.6752 (ttp80) REVERT: F 396 GLU cc_start: 0.6977 (mt-10) cc_final: 0.6776 (mt-10) REVERT: F 411 LEU cc_start: 0.8158 (mt) cc_final: 0.7797 (mm) REVERT: F 416 ARG cc_start: 0.8181 (ptt90) cc_final: 0.7636 (ptt-90) REVERT: F 417 LYS cc_start: 0.8399 (mttm) cc_final: 0.8171 (mttm) REVERT: F 426 ILE cc_start: 0.8350 (mt) cc_final: 0.8124 (mm) REVERT: F 427 LYS cc_start: 0.8207 (mmtt) cc_final: 0.7969 (mmtt) REVERT: F 444 LYS cc_start: 0.8457 (mmtp) cc_final: 0.8077 (mmtp) REVERT: F 445 GLU cc_start: 0.7275 (mm-30) cc_final: 0.6719 (mm-30) REVERT: F 452 PHE cc_start: 0.7432 (m-80) cc_final: 0.7157 (m-10) REVERT: G 46 ARG cc_start: 0.7917 (ttp-110) cc_final: 0.7395 (mtp85) REVERT: G 54 GLU cc_start: 0.7327 (mm-30) cc_final: 0.6946 (mm-30) REVERT: G 61 MET cc_start: 0.7877 (mmm) cc_final: 0.7628 (mmm) REVERT: G 105 GLU cc_start: 0.7470 (mt-10) cc_final: 0.7173 (mt-10) REVERT: G 113 MET cc_start: 0.7745 (tpt) cc_final: 0.7180 (tpt) REVERT: G 114 GLU cc_start: 0.7562 (OUTLIER) cc_final: 0.7351 (tt0) REVERT: G 116 PHE cc_start: 0.8139 (m-80) cc_final: 0.7758 (m-80) REVERT: G 118 ARG cc_start: 0.7024 (mtt90) cc_final: 0.6502 (mtt90) REVERT: G 125 LYS cc_start: 0.8230 (mtmt) cc_final: 0.7829 (mmmt) REVERT: G 128 LYS cc_start: 0.8429 (tttt) cc_final: 0.7552 (tppt) REVERT: G 134 GLU cc_start: 0.7816 (tt0) cc_final: 0.7214 (tm-30) REVERT: G 152 LYS cc_start: 0.6794 (mttm) cc_final: 0.6346 (mttm) REVERT: G 158 ILE cc_start: 0.8479 (mt) cc_final: 0.8196 (mp) REVERT: G 161 LEU cc_start: 0.8392 (mt) cc_final: 0.8086 (mt) REVERT: G 165 LYS cc_start: 0.7989 (pttp) cc_final: 0.7479 (ptmm) REVERT: G 168 LYS cc_start: 0.7282 (tttm) cc_final: 0.6693 (ttmm) REVERT: G 186 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7336 (mt-10) REVERT: G 193 ILE cc_start: 0.8022 (mt) cc_final: 0.7482 (tt) REVERT: G 194 GLU cc_start: 0.7065 (tp30) cc_final: 0.6810 (tm-30) REVERT: G 241 HIS cc_start: 0.7932 (t70) cc_final: 0.7538 (t70) REVERT: G 258 SER cc_start: 0.8464 (m) cc_final: 0.7592 (p) REVERT: G 259 MET cc_start: 0.7521 (mmt) cc_final: 0.7083 (mmm) REVERT: G 281 LYS cc_start: 0.8023 (mtpp) cc_final: 0.7551 (mtpp) REVERT: G 302 ASP cc_start: 0.7301 (t0) cc_final: 0.6923 (t0) REVERT: G 303 GLU cc_start: 0.7097 (mm-30) cc_final: 0.6832 (mm-30) REVERT: G 311 CYS cc_start: 0.8370 (m) cc_final: 0.7966 (m) REVERT: G 320 GLU cc_start: 0.7104 (mt-10) cc_final: 0.6399 (mp0) REVERT: G 332 ASN cc_start: 0.8416 (p0) cc_final: 0.8162 (p0) REVERT: G 366 TYR cc_start: 0.8132 (m-80) cc_final: 0.7738 (m-80) REVERT: G 396 GLU cc_start: 0.7019 (tp30) cc_final: 0.6684 (tp30) REVERT: G 416 LEU cc_start: 0.8418 (tp) cc_final: 0.8089 (tt) REVERT: G 445 LYS cc_start: 0.8514 (mttm) cc_final: 0.8076 (mtpp) REVERT: G 446 ILE cc_start: 0.8414 (mt) cc_final: 0.8175 (tp) REVERT: G 447 LEU cc_start: 0.8245 (mt) cc_final: 0.7933 (mp) REVERT: H 19 ILE cc_start: 0.8793 (tt) cc_final: 0.8316 (tp) REVERT: H 37 LEU cc_start: 0.8663 (mt) cc_final: 0.8344 (mt) REVERT: H 38 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7389 (mm-30) REVERT: H 41 GLN cc_start: 0.7951 (tp40) cc_final: 0.7526 (tm-30) REVERT: H 54 ARG cc_start: 0.7847 (ttt90) cc_final: 0.7263 (mtp180) REVERT: H 65 GLU cc_start: 0.6955 (mm-30) cc_final: 0.6539 (mm-30) REVERT: H 73 VAL cc_start: 0.8070 (t) cc_final: 0.7824 (p) REVERT: H 111 LEU cc_start: 0.8462 (mp) cc_final: 0.8221 (mp) REVERT: H 115 LYS cc_start: 0.7871 (mtmm) cc_final: 0.7585 (mtmm) REVERT: H 117 GLU cc_start: 0.7558 (tp30) cc_final: 0.7069 (tp30) REVERT: H 121 GLN cc_start: 0.7942 (mt0) cc_final: 0.7630 (mt0) REVERT: H 132 LYS cc_start: 0.8466 (ttmm) cc_final: 0.8012 (ttmm) REVERT: H 133 GLU cc_start: 0.7424 (tt0) cc_final: 0.7170 (tp30) REVERT: H 134 GLU cc_start: 0.7264 (mp0) cc_final: 0.6940 (mp0) REVERT: H 162 THR cc_start: 0.8662 (m) cc_final: 0.8292 (p) REVERT: H 167 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7288 (mt-10) REVERT: H 168 MET cc_start: 0.7044 (ttm) cc_final: 0.6648 (ttm) REVERT: H 184 LYS cc_start: 0.8278 (ttpt) cc_final: 0.7862 (ttpt) REVERT: H 191 ASP cc_start: 0.7390 (m-30) cc_final: 0.6643 (m-30) REVERT: H 192 VAL cc_start: 0.8063 (t) cc_final: 0.7762 (m) REVERT: H 197 LYS cc_start: 0.7862 (mtpt) cc_final: 0.7509 (mtpt) REVERT: H 204 LYS cc_start: 0.8419 (mtpt) cc_final: 0.8131 (mtpt) REVERT: H 271 GLU cc_start: 0.7600 (mp0) cc_final: 0.7159 (mm-30) REVERT: H 282 GLU cc_start: 0.7318 (tt0) cc_final: 0.6975 (tt0) REVERT: H 285 GLU cc_start: 0.7539 (mt-10) cc_final: 0.7190 (mm-30) REVERT: H 290 GLU cc_start: 0.6858 (tt0) cc_final: 0.6362 (tt0) REVERT: H 300 GLU cc_start: 0.7329 (mt-10) cc_final: 0.6909 (mt-10) REVERT: H 303 MET cc_start: 0.6884 (mmp) cc_final: 0.6644 (mmt) REVERT: H 307 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7185 (mm-30) REVERT: H 313 ASN cc_start: 0.7240 (m-40) cc_final: 0.6752 (m-40) REVERT: H 314 ARG cc_start: 0.6746 (mmt180) cc_final: 0.6015 (mmt180) REVERT: H 349 ASP cc_start: 0.7032 (p0) cc_final: 0.6625 (p0) REVERT: H 351 LEU cc_start: 0.8026 (mt) cc_final: 0.7802 (mt) REVERT: H 360 THR cc_start: 0.8146 (p) cc_final: 0.7929 (p) REVERT: H 368 LYS cc_start: 0.8580 (ttmt) cc_final: 0.8148 (ttpp) REVERT: H 376 GLU cc_start: 0.6955 (tp30) cc_final: 0.6641 (tp30) REVERT: H 388 THR cc_start: 0.8266 (p) cc_final: 0.8012 (t) REVERT: H 393 ILE cc_start: 0.8230 (mt) cc_final: 0.7924 (mm) REVERT: H 404 GLN cc_start: 0.7012 (mm-40) cc_final: 0.6672 (mm-40) REVERT: H 427 LYS cc_start: 0.8155 (mmtp) cc_final: 0.7779 (mmtp) REVERT: H 444 LYS cc_start: 0.8176 (mttp) cc_final: 0.7848 (tttp) REVERT: H 447 GLN cc_start: 0.7580 (tp40) cc_final: 0.7141 (tp-100) REVERT: I 21 VAL cc_start: 0.7946 (t) cc_final: 0.7589 (p) REVERT: I 22 LYS cc_start: 0.8549 (mmtt) cc_final: 0.8126 (mmmm) REVERT: I 52 ILE cc_start: 0.8277 (mm) cc_final: 0.8039 (mt) REVERT: I 60 LYS cc_start: 0.8363 (ptpt) cc_final: 0.7975 (ptpt) REVERT: I 83 ILE cc_start: 0.8115 (mt) cc_final: 0.7830 (mm) REVERT: I 85 GLN cc_start: 0.8447 (mm-40) cc_final: 0.8138 (mm-40) REVERT: I 105 GLU cc_start: 0.6455 (mt-10) cc_final: 0.6218 (mt-10) REVERT: I 113 MET cc_start: 0.6937 (mmm) cc_final: 0.6709 (mmm) REVERT: I 125 LYS cc_start: 0.8107 (ttpp) cc_final: 0.7829 (ttpp) REVERT: I 129 GLU cc_start: 0.7058 (mt-10) cc_final: 0.6473 (mt-10) REVERT: I 137 GLU cc_start: 0.6890 (tp30) cc_final: 0.6620 (tm-30) REVERT: I 142 GLU cc_start: 0.6527 (tm-30) cc_final: 0.6130 (tm-30) REVERT: I 158 ILE cc_start: 0.8479 (mm) cc_final: 0.7576 (mt) REVERT: I 170 LEU cc_start: 0.8492 (mt) cc_final: 0.8239 (mt) REVERT: I 175 SER cc_start: 0.8333 (m) cc_final: 0.7960 (p) REVERT: I 177 PHE cc_start: 0.7848 (t80) cc_final: 0.7137 (t80) REVERT: I 178 GLU cc_start: 0.7224 (tp30) cc_final: 0.6848 (tp30) REVERT: I 181 GLN cc_start: 0.7697 (mt0) cc_final: 0.7366 (mt0) REVERT: I 186 GLU cc_start: 0.6868 (mm-30) cc_final: 0.6316 (mm-30) REVERT: I 189 ASP cc_start: 0.7253 (m-30) cc_final: 0.7007 (m-30) REVERT: I 201 LYS cc_start: 0.7266 (ttmt) cc_final: 0.6630 (tttt) REVERT: I 247 ASN cc_start: 0.8183 (m-40) cc_final: 0.7907 (m-40) REVERT: I 274 LYS cc_start: 0.7782 (tptt) cc_final: 0.7500 (tptm) REVERT: I 279 ILE cc_start: 0.8104 (mt) cc_final: 0.7888 (mp) REVERT: I 280 ASN cc_start: 0.8083 (m-40) cc_final: 0.7794 (m-40) REVERT: I 285 LYS cc_start: 0.8213 (tttp) cc_final: 0.7908 (ttmm) REVERT: I 287 ILE cc_start: 0.7929 (mt) cc_final: 0.7698 (mt) REVERT: I 303 GLU cc_start: 0.7258 (mm-30) cc_final: 0.6937 (mm-30) REVERT: I 313 THR cc_start: 0.7850 (m) cc_final: 0.7266 (p) REVERT: I 320 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6930 (mt-10) REVERT: I 362 ARG cc_start: 0.7092 (ttp80) cc_final: 0.6791 (ttp80) REVERT: I 371 MET cc_start: 0.7992 (mtt) cc_final: 0.7643 (mtm) REVERT: I 376 LYS cc_start: 0.8176 (tptp) cc_final: 0.7890 (tptp) REVERT: I 388 GLU cc_start: 0.7745 (tp30) cc_final: 0.7517 (tp30) REVERT: I 392 ASN cc_start: 0.7760 (m-40) cc_final: 0.7444 (m-40) REVERT: I 434 SER cc_start: 0.8444 (m) cc_final: 0.8210 (p) REVERT: I 441 LYS cc_start: 0.7970 (mttm) cc_final: 0.7412 (mtpp) REVERT: I 443 SER cc_start: 0.8208 (t) cc_final: 0.7962 (m) REVERT: J 43 SER cc_start: 0.8514 (t) cc_final: 0.8069 (m) REVERT: J 65 GLU cc_start: 0.6843 (tm-30) cc_final: 0.6286 (tm-30) REVERT: J 112 GLU cc_start: 0.6280 (tp30) cc_final: 0.5971 (tp30) REVERT: J 146 GLN cc_start: 0.6599 (OUTLIER) cc_final: 0.6204 (mm-40) REVERT: J 147 ILE cc_start: 0.8123 (mt) cc_final: 0.7859 (mm) REVERT: J 160 LYS cc_start: 0.7568 (mmtm) cc_final: 0.7066 (mmtm) REVERT: J 162 THR cc_start: 0.8765 (m) cc_final: 0.8301 (p) REVERT: J 168 MET cc_start: 0.7334 (ptp) cc_final: 0.6992 (ptp) REVERT: J 171 ILE cc_start: 0.8357 (tt) cc_final: 0.8095 (tp) REVERT: J 178 MET cc_start: 0.8184 (tpp) cc_final: 0.7501 (tpp) REVERT: J 180 GLU cc_start: 0.7582 (mt-10) cc_final: 0.7308 (tt0) REVERT: J 182 LEU cc_start: 0.8320 (mt) cc_final: 0.8035 (mt) REVERT: J 231 GLU cc_start: 0.7125 (mm-30) cc_final: 0.6809 (mm-30) REVERT: J 237 GLU cc_start: 0.7069 (tm-30) cc_final: 0.6319 (tm-30) REVERT: J 251 ASN cc_start: 0.7672 (m-40) cc_final: 0.7207 (m110) REVERT: J 264 ASP cc_start: 0.6764 (m-30) cc_final: 0.6267 (m-30) REVERT: J 268 ILE cc_start: 0.7925 (mt) cc_final: 0.7700 (mm) REVERT: J 284 ARG cc_start: 0.7620 (ttp80) cc_final: 0.7317 (ttt180) REVERT: J 285 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6750 (mm-30) REVERT: J 303 MET cc_start: 0.7748 (mmp) cc_final: 0.7360 (mmm) REVERT: J 306 ILE cc_start: 0.8098 (tp) cc_final: 0.7840 (tp) REVERT: J 314 ARG cc_start: 0.7494 (mmt180) cc_final: 0.6708 (mmt180) REVERT: J 319 ASP cc_start: 0.7639 (p0) cc_final: 0.7346 (p0) REVERT: J 348 ILE cc_start: 0.7796 (tp) cc_final: 0.7342 (tp) REVERT: J 352 ASP cc_start: 0.7656 (m-30) cc_final: 0.7110 (m-30) REVERT: J 358 SER cc_start: 0.8791 (m) cc_final: 0.8210 (p) REVERT: J 369 GLN cc_start: 0.7681 (tp-100) cc_final: 0.7296 (tp-100) REVERT: J 375 CYS cc_start: 0.8339 (m) cc_final: 0.7773 (m) REVERT: J 384 GLU cc_start: 0.7222 (mm-30) cc_final: 0.6984 (mm-30) REVERT: J 393 ILE cc_start: 0.8699 (mt) cc_final: 0.8306 (mm) REVERT: J 407 THR cc_start: 0.7967 (p) cc_final: 0.7546 (t) REVERT: J 410 SER cc_start: 0.8218 (t) cc_final: 0.7987 (m) REVERT: J 417 LYS cc_start: 0.8294 (mmtm) cc_final: 0.8064 (mmtm) REVERT: J 441 GLN cc_start: 0.8267 (mm-40) cc_final: 0.7859 (mp10) REVERT: Q 85 HIS cc_start: 0.8281 (m170) cc_final: 0.7786 (m90) REVERT: Q 87 GLN cc_start: 0.8204 (tt0) cc_final: 0.7859 (tt0) REVERT: S 36 LYS cc_start: 0.8195 (mmtm) cc_final: 0.7688 (mmtm) REVERT: S 74 LYS cc_start: 0.8748 (mtmt) cc_final: 0.8535 (mtmt) REVERT: S 87 VAL cc_start: 0.8926 (t) cc_final: 0.8672 (p) REVERT: T 57 LYS cc_start: 0.8073 (mmmt) cc_final: 0.7676 (mmmt) REVERT: T 65 PHE cc_start: 0.8351 (t80) cc_final: 0.8135 (t80) REVERT: T 68 ASP cc_start: 0.7431 (t0) cc_final: 0.7185 (t0) REVERT: T 76 GLU cc_start: 0.7177 (tp30) cc_final: 0.6962 (tp30) REVERT: T 78 SER cc_start: 0.8603 (p) cc_final: 0.8333 (p) REVERT: T 79 ARG cc_start: 0.7342 (mtm110) cc_final: 0.6895 (mtt90) REVERT: T 108 LYS cc_start: 0.8229 (mtmm) cc_final: 0.7803 (mtmm) REVERT: U 94 GLU cc_start: 0.7740 (mm-30) cc_final: 0.7252 (mm-30) REVERT: U 97 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7197 (mt-10) REVERT: U 99 TYR cc_start: 0.8463 (t80) cc_final: 0.8005 (t80) REVERT: U 105 GLU cc_start: 0.7359 (tt0) cc_final: 0.7010 (tt0) REVERT: U 108 ASN cc_start: 0.8236 (t0) cc_final: 0.7912 (t0) REVERT: U 129 ARG cc_start: 0.7710 (tpt90) cc_final: 0.7146 (tpt90) REVERT: V 64 ASN cc_start: 0.8585 (m-40) cc_final: 0.8198 (m-40) REVERT: V 67 ARG cc_start: 0.7950 (ttm-80) cc_final: 0.7716 (ttm-80) REVERT: V 68 ASP cc_start: 0.7679 (m-30) cc_final: 0.7123 (m-30) REVERT: V 71 THR cc_start: 0.8759 (m) cc_final: 0.8443 (p) REVERT: V 91 LYS cc_start: 0.8618 (tttp) cc_final: 0.8361 (tptp) REVERT: W 52 ARG cc_start: 0.8207 (mtm-85) cc_final: 0.7954 (mtm-85) REVERT: W 69 ARG cc_start: 0.8619 (mtm-85) cc_final: 0.7842 (mtm-85) REVERT: W 73 GLU cc_start: 0.7372 (tm-30) cc_final: 0.7102 (tt0) REVERT: W 126 LEU cc_start: 0.8390 (tp) cc_final: 0.8179 (tp) REVERT: X 27 GLN cc_start: 0.8697 (mm110) cc_final: 0.8385 (mm-40) REVERT: X 67 ARG cc_start: 0.8033 (ttp80) cc_final: 0.7587 (ptp-110) REVERT: X 73 THR cc_start: 0.8133 (OUTLIER) cc_final: 0.7857 (p) REVERT: X 78 ARG cc_start: 0.8004 (ttp-110) cc_final: 0.7799 (ttp-110) outliers start: 132 outliers final: 94 residues processed: 1659 average time/residue: 0.3012 time to fit residues: 778.4221 Evaluate side-chains 1692 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1589 time to evaluate : 1.520 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 683 GLU Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 800 HIS Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 959 GLU Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 1886 LEU Chi-restraints excluded: chain A residue 1974 GLU Chi-restraints excluded: chain A residue 2014 LEU Chi-restraints excluded: chain A residue 2041 ASP Chi-restraints excluded: chain A residue 2115 ILE Chi-restraints excluded: chain A residue 2155 ILE Chi-restraints excluded: chain B residue 215 HIS Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 185 LYS Chi-restraints excluded: chain C residue 233 MET Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 331 ASP Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain C residue 378 THR Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain C residue 392 GLU Chi-restraints excluded: chain D residue 33 GLU Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 142 GLU Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 178 GLU Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 301 VAL Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 364 MET Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 62 MET Chi-restraints excluded: chain F residue 78 GLN Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 226 GLN Chi-restraints excluded: chain F residue 238 VAL Chi-restraints excluded: chain F residue 246 GLU Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 437 SER Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 114 GLU Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 279 ILE Chi-restraints excluded: chain G residue 294 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 408 GLN Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 211 ARG Chi-restraints excluded: chain H residue 236 LYS Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 414 ARG Chi-restraints excluded: chain H residue 436 GLU Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 124 ILE Chi-restraints excluded: chain I residue 127 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 182 LYS Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 295 VAL Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 391 LEU Chi-restraints excluded: chain J residue 37 LEU Chi-restraints excluded: chain J residue 67 LYS Chi-restraints excluded: chain J residue 134 GLU Chi-restraints excluded: chain J residue 144 GLU Chi-restraints excluded: chain J residue 145 ILE Chi-restraints excluded: chain J residue 146 GLN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 335 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 413 CYS Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain J residue 451 LEU Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 66 VAL Chi-restraints excluded: chain R residue 73 ILE Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain S residue 92 GLU Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain X residue 25 ASN Chi-restraints excluded: chain X residue 73 THR Chi-restraints excluded: chain X residue 96 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 176 optimal weight: 3.9990 chunk 161 optimal weight: 2.9990 chunk 343 optimal weight: 0.8980 chunk 345 optimal weight: 1.9990 chunk 262 optimal weight: 0.9990 chunk 325 optimal weight: 1.9990 chunk 247 optimal weight: 1.9990 chunk 414 optimal weight: 3.9990 chunk 315 optimal weight: 0.9980 chunk 230 optimal weight: 0.9980 chunk 403 optimal weight: 1.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A2182 GLN C 120 GLN ** D 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 91 GLN ** E 420 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 275 GLN ** F 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 169 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 115 ASN I 385 ASN ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 453 ASN ** X 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.108726 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3125 r_free = 0.3125 target = 0.092417 restraints weight = 76382.522| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3176 r_free = 0.3176 target = 0.095439 restraints weight = 34129.580| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 57)----------------| | r_work = 0.3208 r_free = 0.3208 target = 0.097369 restraints weight = 18892.690| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 52)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.098618 restraints weight = 12247.102| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 53)----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.099423 restraints weight = 9011.487| |-----------------------------------------------------------------------------| r_work (final): 0.3229 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7522 moved from start: 0.2964 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 43177 Z= 0.191 Angle : 0.612 10.595 59256 Z= 0.322 Chirality : 0.045 0.295 6751 Planarity : 0.005 0.063 6807 Dihedral : 20.416 177.088 7709 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 8.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.87 % Favored : 98.13 % Rotamer: Outliers : 3.26 % Allowed : 19.36 % Favored : 77.38 % 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: 1.22 (0.12), residues: 4663 helix: 1.64 (0.11), residues: 2322 sheet: -0.12 (0.19), residues: 693 loop : 0.18 (0.15), residues: 1648 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG U 116 TYR 0.038 0.002 TYR V 88 PHE 0.023 0.001 PHE W 104 TRP 0.025 0.002 TRP A 667 HIS 0.037 0.001 HIS C 312 Details of bonding type rmsd/Z covalent geometry : bond 0.00388 / 0.19 (43169) covalent geometry : angle 0.61149 / 0.32 (59247) hydrogen bonds : bond 0.04253 / 2.87 ( 2065) hydrogen bonds : angle 4.02086 / 2.91 ( 5700) metal coordination : bond 0.01580 / 0.58 ( 8) metal coordination : angle 2.85282 / 1.60 ( 9) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1722 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 132 poor density : 1590 time to evaluate : 1.486 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: A 619 ARG cc_start: 0.7053 (mtt180) cc_final: 0.6668 (mtt90) REVERT: A 634 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7469 (mm-30) REVERT: A 635 LYS cc_start: 0.8336 (tppt) cc_final: 0.7625 (tppt) REVERT: A 636 LYS cc_start: 0.8238 (mttt) cc_final: 0.7932 (mttp) REVERT: A 683 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7343 (tm-30) REVERT: A 694 LYS cc_start: 0.8004 (mttt) cc_final: 0.7595 (mtmm) REVERT: A 703 LYS cc_start: 0.8661 (mtpp) cc_final: 0.8286 (mtpp) REVERT: A 710 GLN cc_start: 0.7248 (pp30) cc_final: 0.7038 (pp30) REVERT: A 726 LYS cc_start: 0.8762 (mmmm) cc_final: 0.8411 (tppp) REVERT: A 738 LYS cc_start: 0.8297 (mtpt) cc_final: 0.7929 (mmmm) REVERT: A 781 SER cc_start: 0.8140 (t) cc_final: 0.7727 (p) REVERT: A 823 GLU cc_start: 0.7006 (tm-30) cc_final: 0.5999 (tm-30) REVERT: A 827 LYS cc_start: 0.8748 (mtpt) cc_final: 0.7847 (mtpt) REVERT: A 842 LYS cc_start: 0.8307 (mtmm) cc_final: 0.8018 (mtmm) REVERT: A 849 MET cc_start: 0.7458 (tpp) cc_final: 0.7113 (tpp) REVERT: A 939 GLN cc_start: 0.7653 (mm-40) cc_final: 0.7403 (mm-40) REVERT: A 947 ASP cc_start: 0.7385 (t0) cc_final: 0.6979 (t0) REVERT: A 958 TYR cc_start: 0.7612 (t80) cc_final: 0.6372 (t80) REVERT: A 964 LEU cc_start: 0.8606 (mt) cc_final: 0.8275 (tp) REVERT: A 972 ARG cc_start: 0.6721 (ttp80) cc_final: 0.6327 (ttp80) REVERT: A 973 VAL cc_start: 0.7874 (t) cc_final: 0.6648 (t) REVERT: A 976 GLU cc_start: 0.7532 (mt-10) cc_final: 0.7203 (mt-10) REVERT: A 992 MET cc_start: 0.2867 (tpp) cc_final: 0.2458 (tpp) REVERT: A 1890 GLU cc_start: 0.7554 (mm-30) cc_final: 0.7117 (tp30) REVERT: A 1893 ARG cc_start: 0.7479 (mtt180) cc_final: 0.7238 (tpp80) REVERT: A 1897 ARG cc_start: 0.7321 (ttt-90) cc_final: 0.7098 (ttt-90) REVERT: A 1906 GLN cc_start: 0.8218 (mm110) cc_final: 0.7772 (mm110) REVERT: A 1907 LEU cc_start: 0.7970 (mt) cc_final: 0.7608 (mm) REVERT: A 1998 TRP cc_start: 0.8310 (p90) cc_final: 0.7415 (p90) REVERT: A 2023 ARG cc_start: 0.7496 (mmm160) cc_final: 0.6783 (mmm160) REVERT: A 2029 ARG cc_start: 0.7061 (mmm-85) cc_final: 0.6833 (mmm-85) REVERT: A 2041 ASP cc_start: 0.6967 (OUTLIER) cc_final: 0.6423 (t0) REVERT: A 2062 VAL cc_start: 0.8389 (t) cc_final: 0.8066 (p) REVERT: A 2073 ASP cc_start: 0.7646 (m-30) cc_final: 0.7363 (m-30) REVERT: A 2076 GLU cc_start: 0.7069 (mt-10) cc_final: 0.6059 (mt-10) REVERT: A 2086 TYR cc_start: 0.7603 (p90) cc_final: 0.7312 (p90) REVERT: A 2094 ARG cc_start: 0.7150 (mtp180) cc_final: 0.6809 (mtp85) REVERT: A 2103 GLU cc_start: 0.7629 (pp20) cc_final: 0.7254 (pp20) REVERT: A 2109 LYS cc_start: 0.8302 (mmtp) cc_final: 0.8054 (mmpt) REVERT: A 2143 THR cc_start: 0.8592 (m) cc_final: 0.8283 (p) REVERT: A 2144 MET cc_start: 0.7602 (mmt) cc_final: 0.7316 (mmm) REVERT: A 2150 ASP cc_start: 0.6994 (m-30) cc_final: 0.6600 (m-30) REVERT: A 2168 SER cc_start: 0.8641 (m) cc_final: 0.7266 (p) REVERT: A 2174 GLU cc_start: 0.7702 (mt-10) cc_final: 0.7351 (mm-30) REVERT: A 2184 ARG cc_start: 0.7392 (mtp85) cc_final: 0.7082 (mtp85) REVERT: A 2188 ASP cc_start: 0.6860 (m-30) cc_final: 0.6530 (m-30) REVERT: B 185 ARG cc_start: 0.7889 (mmt-90) cc_final: 0.7677 (mmt-90) REVERT: B 192 ARG cc_start: 0.7865 (mtp180) cc_final: 0.7624 (ttp80) REVERT: B 275 GLU cc_start: 0.7641 (tp30) cc_final: 0.7272 (tp30) REVERT: C 7 ASP cc_start: 0.5837 (t0) cc_final: 0.5422 (t0) REVERT: C 23 SER cc_start: 0.7591 (m) cc_final: 0.7206 (p) REVERT: C 38 LYS cc_start: 0.8044 (tttt) cc_final: 0.7522 (tttt) REVERT: C 40 PHE cc_start: 0.7931 (m-80) cc_final: 0.7687 (m-10) REVERT: C 76 ASP cc_start: 0.7758 (m-30) cc_final: 0.7448 (m-30) REVERT: C 81 LYS cc_start: 0.8012 (tppp) cc_final: 0.7218 (tppp) REVERT: C 82 GLU cc_start: 0.7476 (tp30) cc_final: 0.7169 (tp30) REVERT: C 84 TYR cc_start: 0.7398 (m-80) cc_final: 0.7153 (m-10) REVERT: C 106 GLN cc_start: 0.8379 (mt0) cc_final: 0.8040 (mt0) REVERT: C 166 LYS cc_start: 0.5914 (mmtt) cc_final: 0.5602 (mptt) REVERT: C 168 GLU cc_start: 0.7553 (mm-30) cc_final: 0.7316 (mm-30) REVERT: C 172 ARG cc_start: 0.8061 (ttp-110) cc_final: 0.7612 (ttp-170) REVERT: C 178 LYS cc_start: 0.7938 (ttmt) cc_final: 0.7536 (ttmm) REVERT: C 185 LYS cc_start: 0.8080 (mtmm) cc_final: 0.7672 (mtmm) REVERT: C 186 GLU cc_start: 0.7341 (OUTLIER) cc_final: 0.7089 (mt-10) REVERT: C 204 GLN cc_start: 0.7959 (tp40) cc_final: 0.7652 (tp40) REVERT: C 215 ASP cc_start: 0.6462 (t0) cc_final: 0.5641 (t70) REVERT: C 217 TYR cc_start: 0.7751 (m-80) cc_final: 0.7349 (m-80) REVERT: C 218 ARG cc_start: 0.6425 (ttp80) cc_final: 0.6056 (ttp80) REVERT: C 221 ASP cc_start: 0.7744 (m-30) cc_final: 0.7425 (m-30) REVERT: C 226 LYS cc_start: 0.7796 (mptt) cc_final: 0.7414 (mptt) REVERT: C 230 ASN cc_start: 0.8030 (t0) cc_final: 0.7645 (t0) REVERT: C 246 LYS cc_start: 0.8037 (mmmt) cc_final: 0.7343 (mmmt) REVERT: C 248 PHE cc_start: 0.8639 (p90) cc_final: 0.8048 (p90) REVERT: C 255 MET cc_start: 0.6614 (mmm) cc_final: 0.6359 (mmm) REVERT: C 279 GLU cc_start: 0.7435 (tp30) cc_final: 0.7113 (tp30) REVERT: C 280 ILE cc_start: 0.7869 (mt) cc_final: 0.7556 (mm) REVERT: C 372 PHE cc_start: 0.8043 (t80) cc_final: 0.7720 (t80) REVERT: C 380 GLU cc_start: 0.7846 (mp0) cc_final: 0.7080 (mp0) REVERT: C 393 LYS cc_start: 0.8150 (mttt) cc_final: 0.7830 (mtpp) REVERT: D 30 ARG cc_start: 0.7307 (ttm170) cc_final: 0.7057 (ttm170) REVERT: E 21 VAL cc_start: 0.8296 (t) cc_final: 0.8011 (p) REVERT: E 59 LYS cc_start: 0.7709 (mtmt) cc_final: 0.7482 (mtmm) REVERT: E 76 LYS cc_start: 0.7539 (mttp) cc_final: 0.7218 (mttp) REVERT: E 81 LEU cc_start: 0.8264 (mt) cc_final: 0.8000 (mm) REVERT: E 85 GLN cc_start: 0.8291 (mm-40) cc_final: 0.7877 (mm-40) REVERT: E 100 GLU cc_start: 0.7262 (mt-10) cc_final: 0.7043 (mt-10) REVERT: E 105 GLU cc_start: 0.7456 (mt-10) cc_final: 0.6997 (mt-10) REVERT: E 107 LYS cc_start: 0.7588 (ptpt) cc_final: 0.7194 (pttt) REVERT: E 110 GLU cc_start: 0.7232 (tp30) cc_final: 0.6795 (tp30) REVERT: E 118 ARG cc_start: 0.6911 (mtp85) cc_final: 0.6654 (mtp85) REVERT: E 127 THR cc_start: 0.8342 (m) cc_final: 0.7901 (p) REVERT: E 134 GLU cc_start: 0.7225 (tt0) cc_final: 0.6968 (tm-30) REVERT: E 162 LYS cc_start: 0.8403 (ptmt) cc_final: 0.8051 (ptmt) REVERT: E 168 LYS cc_start: 0.8166 (ttmt) cc_final: 0.7760 (ttmm) REVERT: E 181 GLN cc_start: 0.7348 (mt0) cc_final: 0.7033 (mp10) REVERT: E 182 LYS cc_start: 0.8147 (mtmt) cc_final: 0.7744 (mtmt) REVERT: E 227 ASP cc_start: 0.6873 (t0) cc_final: 0.6641 (t0) REVERT: E 260 MET cc_start: 0.7824 (mmm) cc_final: 0.7561 (mmp) REVERT: E 267 LYS cc_start: 0.7544 (mttp) cc_final: 0.7288 (mttp) REVERT: E 268 LYS cc_start: 0.7857 (mttt) cc_final: 0.7565 (mtmt) REVERT: E 302 ASP cc_start: 0.6827 (t0) cc_final: 0.6474 (t0) REVERT: E 320 GLU cc_start: 0.7531 (mt-10) cc_final: 0.7146 (mt-10) REVERT: E 327 VAL cc_start: 0.8356 (t) cc_final: 0.7948 (p) REVERT: E 346 SER cc_start: 0.8407 (m) cc_final: 0.7896 (t) REVERT: E 372 LYS cc_start: 0.8393 (mtpt) cc_final: 0.8124 (ttpp) REVERT: E 389 GLU cc_start: 0.7485 (tt0) cc_final: 0.7242 (tt0) REVERT: E 403 LEU cc_start: 0.7724 (tt) cc_final: 0.7514 (tp) REVERT: E 442 SER cc_start: 0.7762 (m) cc_final: 0.7464 (p) REVERT: E 445 LYS cc_start: 0.8122 (mmtp) cc_final: 0.7792 (mmtp) REVERT: E 446 ILE cc_start: 0.8287 (mt) cc_final: 0.7874 (tp) REVERT: F 29 ARG cc_start: 0.7538 (mpt-90) cc_final: 0.7314 (mpt-90) REVERT: F 38 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7355 (mm-30) REVERT: F 59 VAL cc_start: 0.7624 (m) cc_final: 0.7333 (p) REVERT: F 81 THR cc_start: 0.7642 (p) cc_final: 0.7029 (m) REVERT: F 123 PHE cc_start: 0.7893 (m-10) cc_final: 0.7573 (m-80) REVERT: F 139 GLU cc_start: 0.6787 (tt0) cc_final: 0.6410 (tt0) REVERT: F 144 GLU cc_start: 0.7135 (tt0) cc_final: 0.6887 (tp30) REVERT: F 147 ILE cc_start: 0.7937 (mt) cc_final: 0.7582 (tt) REVERT: F 162 THR cc_start: 0.8531 (m) cc_final: 0.8059 (p) REVERT: F 184 LYS cc_start: 0.8098 (mmtm) cc_final: 0.7710 (mmtm) REVERT: F 192 VAL cc_start: 0.8497 (t) cc_final: 0.8146 (p) REVERT: F 197 LYS cc_start: 0.8207 (mtpt) cc_final: 0.7738 (mtpp) REVERT: F 209 PHE cc_start: 0.7552 (p90) cc_final: 0.7225 (p90) REVERT: F 226 GLN cc_start: 0.7535 (OUTLIER) cc_final: 0.7300 (pp30) REVERT: F 234 LYS cc_start: 0.7819 (mttt) cc_final: 0.7482 (mttt) REVERT: F 264 ASP cc_start: 0.6446 (t0) cc_final: 0.6216 (t0) REVERT: F 279 LYS cc_start: 0.8153 (tppp) cc_final: 0.7913 (tptm) REVERT: F 284 ARG cc_start: 0.7111 (OUTLIER) cc_final: 0.6632 (ttm-80) REVERT: F 288 LYS cc_start: 0.8168 (tttt) cc_final: 0.7847 (tttp) REVERT: F 300 GLU cc_start: 0.7251 (mm-30) cc_final: 0.6552 (mm-30) REVERT: F 306 ILE cc_start: 0.8211 (tp) cc_final: 0.7870 (tt) REVERT: F 341 GLN cc_start: 0.7926 (mm-40) cc_final: 0.7254 (mm-40) REVERT: F 362 TYR cc_start: 0.7588 (m-80) cc_final: 0.7220 (m-80) REVERT: F 377 GLU cc_start: 0.6776 (tp30) cc_final: 0.6500 (tt0) REVERT: F 392 ARG cc_start: 0.7088 (ttp80) cc_final: 0.6741 (ttp80) REVERT: F 396 GLU cc_start: 0.7021 (mt-10) cc_final: 0.6755 (mt-10) REVERT: F 411 LEU cc_start: 0.8118 (mt) cc_final: 0.7788 (mm) REVERT: F 417 LYS cc_start: 0.8411 (mttm) cc_final: 0.8186 (mttm) REVERT: F 426 ILE cc_start: 0.8352 (mt) cc_final: 0.8131 (mm) REVERT: F 427 LYS cc_start: 0.8211 (mmtt) cc_final: 0.7981 (mmtt) REVERT: F 444 LYS cc_start: 0.8464 (mmtp) cc_final: 0.8073 (mmtp) REVERT: F 445 GLU cc_start: 0.7282 (mm-30) cc_final: 0.6703 (mm-30) REVERT: F 452 PHE cc_start: 0.7413 (m-80) cc_final: 0.7148 (m-10) REVERT: G 46 ARG cc_start: 0.7904 (ttp-110) cc_final: 0.7386 (mtp85) REVERT: G 54 GLU cc_start: 0.7311 (mm-30) cc_final: 0.6971 (mm-30) REVERT: G 61 MET cc_start: 0.7816 (mmm) cc_final: 0.7588 (mmm) REVERT: G 105 GLU cc_start: 0.7253 (mt-10) cc_final: 0.6842 (mt-10) REVERT: G 113 MET cc_start: 0.7737 (tpt) cc_final: 0.7148 (tpt) REVERT: G 116 PHE cc_start: 0.8144 (m-80) cc_final: 0.7754 (m-80) REVERT: G 118 ARG cc_start: 0.6975 (mtt90) cc_final: 0.6560 (mtt90) REVERT: G 123 ARG cc_start: 0.7136 (ttm170) cc_final: 0.6895 (ttm170) REVERT: G 125 LYS cc_start: 0.8221 (mtmt) cc_final: 0.7822 (mmmt) REVERT: G 134 GLU cc_start: 0.7794 (tt0) cc_final: 0.7218 (tm-30) REVERT: G 152 LYS cc_start: 0.6865 (mttm) cc_final: 0.6444 (mttm) REVERT: G 158 ILE cc_start: 0.8471 (mt) cc_final: 0.8189 (mp) REVERT: G 165 LYS cc_start: 0.7834 (pttp) cc_final: 0.7352 (ptmm) REVERT: G 168 LYS cc_start: 0.7308 (tttm) cc_final: 0.6712 (ttmm) REVERT: G 186 GLU cc_start: 0.7637 (mt-10) cc_final: 0.7353 (mt-10) REVERT: G 193 ILE cc_start: 0.8040 (mt) cc_final: 0.7410 (tt) REVERT: G 205 ARG cc_start: 0.7371 (tpp80) cc_final: 0.6836 (ttm-80) REVERT: G 259 MET cc_start: 0.7471 (mmt) cc_final: 0.7184 (mmm) REVERT: G 268 LYS cc_start: 0.7611 (mttt) cc_final: 0.7095 (mtmt) REVERT: G 273 ASP cc_start: 0.7060 (m-30) cc_final: 0.6723 (m-30) REVERT: G 281 LYS cc_start: 0.8030 (mtpp) cc_final: 0.7555 (mtpp) REVERT: G 308 ASP cc_start: 0.7052 (p0) cc_final: 0.5893 (p0) REVERT: G 311 CYS cc_start: 0.8377 (m) cc_final: 0.8022 (m) REVERT: G 320 GLU cc_start: 0.7069 (mt-10) cc_final: 0.6397 (mp0) REVERT: G 332 ASN cc_start: 0.8400 (p0) cc_final: 0.8149 (p0) REVERT: G 366 TYR cc_start: 0.8109 (m-80) cc_final: 0.7695 (m-80) REVERT: G 396 GLU cc_start: 0.7026 (tp30) cc_final: 0.6676 (tp30) REVERT: G 416 LEU cc_start: 0.8412 (tp) cc_final: 0.8116 (tt) REVERT: G 432 GLU cc_start: 0.7161 (tt0) cc_final: 0.6879 (tt0) REVERT: G 445 LYS cc_start: 0.8524 (mttm) cc_final: 0.8060 (mtpp) REVERT: G 446 ILE cc_start: 0.8416 (mt) cc_final: 0.8191 (tp) REVERT: H 19 ILE cc_start: 0.8751 (tt) cc_final: 0.8311 (tp) REVERT: H 37 LEU cc_start: 0.8681 (mt) cc_final: 0.8286 (mt) REVERT: H 38 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7344 (mm-30) REVERT: H 41 GLN cc_start: 0.8015 (tp40) cc_final: 0.7540 (tm-30) REVERT: H 54 ARG cc_start: 0.7922 (ttt90) cc_final: 0.7064 (mtp180) REVERT: H 73 VAL cc_start: 0.8015 (t) cc_final: 0.7758 (p) REVERT: H 111 LEU cc_start: 0.8451 (mp) cc_final: 0.8214 (mp) REVERT: H 115 LYS cc_start: 0.7905 (mtmm) cc_final: 0.7614 (mtmm) REVERT: H 117 GLU cc_start: 0.7598 (tp30) cc_final: 0.7130 (tp30) REVERT: H 121 GLN cc_start: 0.7947 (mt0) cc_final: 0.7573 (mt0) REVERT: H 132 LYS cc_start: 0.8414 (ttmm) cc_final: 0.8150 (ttmm) REVERT: H 162 THR cc_start: 0.8649 (m) cc_final: 0.8265 (p) REVERT: H 167 GLU cc_start: 0.7640 (mt-10) cc_final: 0.7290 (mt-10) REVERT: H 168 MET cc_start: 0.6930 (ttm) cc_final: 0.5359 (ttm) REVERT: H 184 LYS cc_start: 0.8262 (ttpt) cc_final: 0.7858 (ttpt) REVERT: H 192 VAL cc_start: 0.8156 (t) cc_final: 0.7830 (m) REVERT: H 197 LYS cc_start: 0.7811 (mtpt) cc_final: 0.7437 (mtpt) REVERT: H 204 LYS cc_start: 0.8450 (mtpt) cc_final: 0.8134 (mtpt) REVERT: H 231 GLU cc_start: 0.7263 (tt0) cc_final: 0.6552 (tp30) REVERT: H 282 GLU cc_start: 0.7326 (tt0) cc_final: 0.7088 (tt0) REVERT: H 285 GLU cc_start: 0.7462 (mt-10) cc_final: 0.7235 (mm-30) REVERT: H 290 GLU cc_start: 0.6851 (tt0) cc_final: 0.6376 (tt0) REVERT: H 300 GLU cc_start: 0.7332 (mt-10) cc_final: 0.6920 (mt-10) REVERT: H 303 MET cc_start: 0.6786 (mmp) cc_final: 0.6496 (mmt) REVERT: H 307 GLU cc_start: 0.7582 (mm-30) cc_final: 0.7186 (mm-30) REVERT: H 313 ASN cc_start: 0.7227 (m-40) cc_final: 0.6663 (m-40) REVERT: H 314 ARG cc_start: 0.6807 (mmt180) cc_final: 0.6150 (mmt180) REVERT: H 349 ASP cc_start: 0.6961 (p0) cc_final: 0.6604 (p0) REVERT: H 368 LYS cc_start: 0.8597 (ttmt) cc_final: 0.8117 (ttpp) REVERT: H 376 GLU cc_start: 0.7040 (tp30) cc_final: 0.6673 (tp30) REVERT: H 388 THR cc_start: 0.8248 (p) cc_final: 0.7997 (t) REVERT: H 393 ILE cc_start: 0.8234 (mt) cc_final: 0.7915 (mm) REVERT: H 404 GLN cc_start: 0.7036 (mm-40) cc_final: 0.6585 (mm-40) REVERT: H 427 LYS cc_start: 0.8151 (mmtp) cc_final: 0.7763 (mmtp) REVERT: H 444 LYS cc_start: 0.8178 (mttp) cc_final: 0.7872 (tttp) REVERT: H 447 GLN cc_start: 0.7617 (tp40) cc_final: 0.7148 (tp-100) REVERT: I 21 VAL cc_start: 0.7933 (t) cc_final: 0.7562 (p) REVERT: I 22 LYS cc_start: 0.8558 (mmtt) cc_final: 0.8119 (mmmm) REVERT: I 28 GLU cc_start: 0.7348 (mp0) cc_final: 0.7067 (mp0) REVERT: I 52 ILE cc_start: 0.8244 (mm) cc_final: 0.8013 (mt) REVERT: I 60 LYS cc_start: 0.8324 (ptpt) cc_final: 0.7943 (ptpt) REVERT: I 83 ILE cc_start: 0.8104 (mt) cc_final: 0.7830 (mm) REVERT: I 85 GLN cc_start: 0.8439 (mm-40) cc_final: 0.8116 (mm-40) REVERT: I 105 GLU cc_start: 0.6490 (mt-10) cc_final: 0.6226 (mt-10) REVERT: I 113 MET cc_start: 0.6966 (mmm) cc_final: 0.6703 (mmm) REVERT: I 125 LYS cc_start: 0.8089 (ttpp) cc_final: 0.7792 (ttpp) REVERT: I 129 GLU cc_start: 0.7082 (mt-10) cc_final: 0.6592 (mt-10) REVERT: I 137 GLU cc_start: 0.6893 (tp30) cc_final: 0.6584 (tm-30) REVERT: I 142 GLU cc_start: 0.6535 (tm-30) cc_final: 0.6164 (tm-30) REVERT: I 158 ILE cc_start: 0.8479 (mm) cc_final: 0.7545 (mt) REVERT: I 170 LEU cc_start: 0.8473 (mt) cc_final: 0.8242 (mt) REVERT: I 175 SER cc_start: 0.8301 (m) cc_final: 0.7958 (p) REVERT: I 177 PHE cc_start: 0.7845 (t80) cc_final: 0.7161 (t80) REVERT: I 178 GLU cc_start: 0.7208 (tp30) cc_final: 0.6812 (tp30) REVERT: I 181 GLN cc_start: 0.7709 (mt0) cc_final: 0.7502 (mt0) REVERT: I 185 VAL cc_start: 0.8666 (t) cc_final: 0.8262 (p) REVERT: I 186 GLU cc_start: 0.6884 (mm-30) cc_final: 0.6380 (mm-30) REVERT: I 189 ASP cc_start: 0.7260 (m-30) cc_final: 0.7044 (m-30) REVERT: I 201 LYS cc_start: 0.7224 (ttmt) cc_final: 0.6566 (tttt) REVERT: I 218 GLU cc_start: 0.6926 (tm-30) cc_final: 0.6595 (tm-30) REVERT: I 247 ASN cc_start: 0.8256 (m-40) cc_final: 0.7963 (m-40) REVERT: I 274 LYS cc_start: 0.7698 (tptt) cc_final: 0.7408 (tptm) REVERT: I 280 ASN cc_start: 0.8086 (m-40) cc_final: 0.7746 (m-40) REVERT: I 285 LYS cc_start: 0.8210 (tttp) cc_final: 0.7929 (ttmm) REVERT: I 303 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6903 (mm-30) REVERT: I 313 THR cc_start: 0.7841 (m) cc_final: 0.7254 (p) REVERT: I 320 GLU cc_start: 0.7305 (mt-10) cc_final: 0.6896 (mt-10) REVERT: I 332 ASN cc_start: 0.7900 (p0) cc_final: 0.7655 (p0) REVERT: I 362 ARG cc_start: 0.7121 (ttp80) cc_final: 0.6848 (ttp80) REVERT: I 371 MET cc_start: 0.7983 (mtt) cc_final: 0.7605 (mtm) REVERT: I 376 LYS cc_start: 0.8189 (tptp) cc_final: 0.7911 (tptp) REVERT: I 388 GLU cc_start: 0.7727 (tp30) cc_final: 0.7495 (tp30) REVERT: I 392 ASN cc_start: 0.7764 (m-40) cc_final: 0.6994 (m-40) REVERT: I 396 GLU cc_start: 0.7513 (mt-10) cc_final: 0.7050 (mp0) REVERT: I 432 GLU cc_start: 0.7340 (tt0) cc_final: 0.7032 (tp30) REVERT: I 441 LYS cc_start: 0.7972 (mttm) cc_final: 0.7396 (mtpp) REVERT: I 443 SER cc_start: 0.8202 (t) cc_final: 0.7931 (m) REVERT: I 455 MET cc_start: 0.3578 (mmm) cc_final: 0.3346 (tmm) REVERT: J 43 SER cc_start: 0.8454 (t) cc_final: 0.8114 (m) REVERT: J 65 GLU cc_start: 0.6830 (tm-30) cc_final: 0.6450 (tm-30) REVERT: J 112 GLU cc_start: 0.6258 (tp30) cc_final: 0.6035 (tp30) REVERT: J 144 GLU cc_start: 0.6924 (tt0) cc_final: 0.6712 (tt0) REVERT: J 147 ILE cc_start: 0.8030 (mt) cc_final: 0.7778 (mm) REVERT: J 160 LYS cc_start: 0.7572 (mmtm) cc_final: 0.7050 (mmtm) REVERT: J 162 THR cc_start: 0.8797 (m) cc_final: 0.8251 (p) REVERT: J 171 ILE cc_start: 0.8373 (tt) cc_final: 0.8093 (tp) REVERT: J 178 MET cc_start: 0.8171 (tpp) cc_final: 0.7596 (tpp) REVERT: J 180 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7333 (tt0) REVERT: J 182 LEU cc_start: 0.8313 (mt) cc_final: 0.8066 (mt) REVERT: J 185 ASP cc_start: 0.7030 (t0) cc_final: 0.6811 (t0) REVERT: J 231 GLU cc_start: 0.7045 (mm-30) cc_final: 0.6795 (mm-30) REVERT: J 237 GLU cc_start: 0.7001 (tm-30) cc_final: 0.6202 (tm-30) REVERT: J 243 SER cc_start: 0.8010 (p) cc_final: 0.7304 (t) REVERT: J 248 ASP cc_start: 0.6683 (m-30) cc_final: 0.6294 (m-30) REVERT: J 251 ASN cc_start: 0.7711 (m-40) cc_final: 0.7211 (m110) REVERT: J 264 ASP cc_start: 0.6763 (m-30) cc_final: 0.6254 (m-30) REVERT: J 284 ARG cc_start: 0.7627 (ttp80) cc_final: 0.7325 (ttt180) REVERT: J 285 GLU cc_start: 0.7195 (mm-30) cc_final: 0.6732 (mm-30) REVERT: J 303 MET cc_start: 0.7719 (mmp) cc_final: 0.7324 (mmm) REVERT: J 306 ILE cc_start: 0.8095 (tp) cc_final: 0.7853 (tp) REVERT: J 314 ARG cc_start: 0.7425 (mmt180) cc_final: 0.6527 (mmt180) REVERT: J 348 ILE cc_start: 0.7794 (tp) cc_final: 0.7330 (tp) REVERT: J 352 ASP cc_start: 0.7650 (m-30) cc_final: 0.7103 (m-30) REVERT: J 358 SER cc_start: 0.8755 (m) cc_final: 0.8173 (p) REVERT: J 369 GLN cc_start: 0.7656 (tp-100) cc_final: 0.7284 (tp-100) REVERT: J 384 GLU cc_start: 0.7233 (mm-30) cc_final: 0.6997 (mm-30) REVERT: J 393 ILE cc_start: 0.8697 (mt) cc_final: 0.8305 (mm) REVERT: J 407 THR cc_start: 0.7955 (p) cc_final: 0.7605 (t) REVERT: J 417 LYS cc_start: 0.8281 (mmtm) cc_final: 0.8037 (mmtm) REVERT: J 441 GLN cc_start: 0.8285 (mm-40) cc_final: 0.7851 (mp10) REVERT: Q 59 GLU cc_start: 0.7797 (tt0) cc_final: 0.7435 (tt0) REVERT: Q 85 HIS cc_start: 0.8245 (m170) cc_final: 0.7750 (m90) REVERT: S 36 LYS cc_start: 0.8212 (mmtm) cc_final: 0.7687 (mmtm) REVERT: S 74 LYS cc_start: 0.8755 (mtmt) cc_final: 0.8545 (mtmt) REVERT: S 87 VAL cc_start: 0.8900 (t) cc_final: 0.8650 (p) REVERT: T 57 LYS cc_start: 0.8079 (mmmt) cc_final: 0.7680 (mmmt) REVERT: T 68 ASP cc_start: 0.7479 (t0) cc_final: 0.7190 (t0) REVERT: T 76 GLU cc_start: 0.7177 (tp30) cc_final: 0.6781 (tp30) REVERT: T 78 SER cc_start: 0.8588 (p) cc_final: 0.8327 (p) REVERT: T 108 LYS cc_start: 0.8227 (mtmm) cc_final: 0.7802 (mtmm) REVERT: U 97 GLU cc_start: 0.7537 (mt-10) cc_final: 0.7185 (mt-10) REVERT: U 99 TYR cc_start: 0.8472 (t80) cc_final: 0.8064 (t80) REVERT: U 105 GLU cc_start: 0.7439 (tt0) cc_final: 0.7077 (tt0) REVERT: U 108 ASN cc_start: 0.8265 (t0) cc_final: 0.7964 (t0) REVERT: V 64 ASN cc_start: 0.8596 (m-40) cc_final: 0.8185 (m-40) REVERT: V 67 ARG cc_start: 0.7961 (ttm-80) cc_final: 0.7711 (ttm-80) REVERT: V 68 ASP cc_start: 0.7672 (m-30) cc_final: 0.7114 (m-30) REVERT: V 71 THR cc_start: 0.8801 (m) cc_final: 0.8558 (p) REVERT: V 84 MET cc_start: 0.8101 (tpt) cc_final: 0.7812 (tpp) REVERT: W 52 ARG cc_start: 0.8209 (mtm-85) cc_final: 0.7958 (mtm-85) REVERT: W 69 ARG cc_start: 0.8599 (mtm-85) cc_final: 0.7872 (mtm-85) REVERT: W 73 GLU cc_start: 0.7352 (tm-30) cc_final: 0.7099 (tt0) REVERT: W 99 TYR cc_start: 0.7982 (t80) cc_final: 0.7618 (t80) REVERT: W 126 LEU cc_start: 0.8380 (tp) cc_final: 0.8173 (tp) REVERT: X 27 GLN cc_start: 0.8695 (mm110) cc_final: 0.8354 (mm-40) REVERT: X 39 ARG cc_start: 0.8322 (mmt-90) cc_final: 0.7979 (mmt90) REVERT: X 67 ARG cc_start: 0.8029 (ttp80) cc_final: 0.7567 (ptp-110) REVERT: X 73 THR cc_start: 0.8111 (OUTLIER) cc_final: 0.7904 (p) REVERT: X 78 ARG cc_start: 0.8056 (ttp-110) cc_final: 0.7805 (ttp-110) outliers start: 132 outliers final: 100 residues processed: 1636 average time/residue: 0.3091 time to fit residues: 784.5566 Evaluate side-chains 1694 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 1588 time to evaluate : 1.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 683 GLU Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 722 ILE Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 800 HIS Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 959 GLU Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 1914 LEU Chi-restraints excluded: chain A residue 2014 LEU Chi-restraints excluded: chain A residue 2041 ASP Chi-restraints excluded: chain A residue 2115 ILE Chi-restraints excluded: chain A residue 2155 ILE Chi-restraints excluded: chain A residue 2169 GLU Chi-restraints excluded: chain B residue 215 HIS Chi-restraints excluded: chain C residue 62 LYS Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 186 GLU Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 331 ASP Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain C residue 392 GLU Chi-restraints excluded: chain D residue 33 GLU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 178 GLU Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 259 MET Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 301 VAL Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 364 MET Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 20 GLU Chi-restraints excluded: chain F residue 62 MET Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 226 GLN Chi-restraints excluded: chain F residue 238 VAL Chi-restraints excluded: chain F residue 246 GLU Chi-restraints excluded: chain F residue 284 ARG Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 437 SER Chi-restraints excluded: chain F residue 453 ASN Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 106 ILE Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 200 VAL Chi-restraints excluded: chain G residue 279 ILE Chi-restraints excluded: chain G residue 294 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 408 GLN Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 205 LEU Chi-restraints excluded: chain H residue 236 LYS Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 395 LEU Chi-restraints excluded: chain H residue 436 GLU Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain I residue 124 ILE Chi-restraints excluded: chain I residue 127 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 232 LYS Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 295 VAL Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 391 LEU Chi-restraints excluded: chain J residue 37 LEU Chi-restraints excluded: chain J residue 67 LYS Chi-restraints excluded: chain J residue 134 GLU Chi-restraints excluded: chain J residue 145 ILE Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 335 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain J residue 451 LEU Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 73 ILE Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain T residue 84 ASN Chi-restraints excluded: chain V residue 82 THR Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain X residue 25 ASN Chi-restraints excluded: chain X residue 73 THR Chi-restraints excluded: chain X residue 96 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 359 optimal weight: 2.9990 chunk 411 optimal weight: 1.9990 chunk 12 optimal weight: 3.9990 chunk 189 optimal weight: 3.9990 chunk 392 optimal weight: 1.9990 chunk 51 optimal weight: 2.9990 chunk 138 optimal weight: 3.9990 chunk 237 optimal weight: 9.9990 chunk 420 optimal weight: 0.9990 chunk 371 optimal weight: 4.9990 chunk 141 optimal weight: 0.8980 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 800 HIS A1896 GLN A2182 GLN C 110 ASN D 91 GLN E 408 GLN ** F 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 78 GLN F 146 GLN F 226 GLN F 233 GLN F 275 GLN ** F 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 241 HIS ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 385 ASN ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 404 GLN ** X 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3385 r_free = 0.3385 target = 0.107960 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3118 r_free = 0.3118 target = 0.091930 restraints weight = 75718.956| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.094922 restraints weight = 33810.267| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.096849 restraints weight = 18617.934| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3222 r_free = 0.3222 target = 0.098083 restraints weight = 11914.117| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 53)----------------| | r_work = 0.3235 r_free = 0.3235 target = 0.098856 restraints weight = 8755.295| |-----------------------------------------------------------------------------| r_work (final): 0.3218 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7537 moved from start: 0.3151 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 43177 Z= 0.260 Angle : 0.650 9.520 59256 Z= 0.342 Chirality : 0.046 0.296 6751 Planarity : 0.005 0.078 6807 Dihedral : 20.488 177.807 7709 Min Nonbonded Distance : 1.788 Molprobity Statistics. All-atom Clashscore : 9.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer: Outliers : 3.23 % Allowed : 20.55 % Favored : 76.22 % 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: 1.03 (0.12), residues: 4663 helix: 1.50 (0.11), residues: 2327 sheet: -0.27 (0.19), residues: 684 loop : 0.09 (0.15), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG I 118 TYR 0.039 0.002 TYR V 88 PHE 0.027 0.002 PHE C 60 TRP 0.021 0.002 TRP F 283 HIS 0.027 0.001 HIS C 312 Details of bonding type rmsd/Z covalent geometry : bond 0.00527 / 0.26 (43169) covalent geometry : angle 0.64820 / 0.34 (59247) hydrogen bonds : bond 0.04595 / 3.10 ( 2065) hydrogen bonds : angle 4.17005 / 3.02 ( 5700) metal coordination : bond 0.02069 / 0.80 ( 8) metal coordination : angle 3.50072 / 1.98 ( 9) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1724 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 131 poor density : 1593 time to evaluate : 1.654 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: A 619 ARG cc_start: 0.7023 (mtt180) cc_final: 0.6656 (mtt180) REVERT: A 634 GLU cc_start: 0.7744 (mt-10) cc_final: 0.7500 (mm-30) REVERT: A 635 LYS cc_start: 0.8347 (tppt) cc_final: 0.7670 (tppt) REVERT: A 636 LYS cc_start: 0.8274 (mttt) cc_final: 0.8026 (mttp) REVERT: A 683 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7338 (tm-30) REVERT: A 694 LYS cc_start: 0.8041 (mttt) cc_final: 0.6459 (mtmm) REVERT: A 703 LYS cc_start: 0.8681 (mtpp) cc_final: 0.8209 (mtpp) REVERT: A 704 GLU cc_start: 0.8252 (mt-10) cc_final: 0.7860 (mp0) REVERT: A 719 HIS cc_start: 0.7053 (m90) cc_final: 0.6365 (m-70) REVERT: A 726 LYS cc_start: 0.8766 (mmmm) cc_final: 0.8394 (tppp) REVERT: A 738 LYS cc_start: 0.8283 (mtpt) cc_final: 0.7971 (mmmm) REVERT: A 741 ARG cc_start: 0.7193 (mtp85) cc_final: 0.6963 (mtp85) REVERT: A 751 ILE cc_start: 0.8337 (tt) cc_final: 0.8125 (tt) REVERT: A 781 SER cc_start: 0.8191 (t) cc_final: 0.7778 (p) REVERT: A 823 GLU cc_start: 0.7011 (tm-30) cc_final: 0.6004 (tm-30) REVERT: A 827 LYS cc_start: 0.8741 (mtpt) cc_final: 0.7892 (mtpt) REVERT: A 842 LYS cc_start: 0.8319 (mtmm) cc_final: 0.8033 (mtmm) REVERT: A 849 MET cc_start: 0.7397 (tpp) cc_final: 0.7099 (tpp) REVERT: A 939 GLN cc_start: 0.7643 (mm-40) cc_final: 0.7439 (mm110) REVERT: A 947 ASP cc_start: 0.7399 (t0) cc_final: 0.6991 (t0) REVERT: A 958 TYR cc_start: 0.7609 (t80) cc_final: 0.6394 (t80) REVERT: A 964 LEU cc_start: 0.8559 (mt) cc_final: 0.8205 (tp) REVERT: A 966 ARG cc_start: 0.6783 (mtp85) cc_final: 0.6557 (mtp85) REVERT: A 972 ARG cc_start: 0.6800 (ttp80) cc_final: 0.6357 (ttp80) REVERT: A 976 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7132 (mt-10) REVERT: A 992 MET cc_start: 0.2914 (tpp) cc_final: 0.2549 (mmm) REVERT: A 1890 GLU cc_start: 0.7543 (mm-30) cc_final: 0.7110 (tp30) REVERT: A 1893 ARG cc_start: 0.7443 (mtt180) cc_final: 0.7191 (tpp80) REVERT: A 1897 ARG cc_start: 0.7346 (ttt-90) cc_final: 0.7089 (ttt-90) REVERT: A 1906 GLN cc_start: 0.8192 (mm110) cc_final: 0.7793 (mm110) REVERT: A 1907 LEU cc_start: 0.7992 (mt) cc_final: 0.7646 (mm) REVERT: A 1949 TRP cc_start: 0.8078 (m100) cc_final: 0.7181 (m100) REVERT: A 1979 VAL cc_start: 0.8625 (t) cc_final: 0.8192 (m) REVERT: A 2023 ARG cc_start: 0.7468 (mmm160) cc_final: 0.6768 (mmm160) REVERT: A 2029 ARG cc_start: 0.7117 (mmm-85) cc_final: 0.6623 (mmm-85) REVERT: A 2041 ASP cc_start: 0.7021 (OUTLIER) cc_final: 0.6481 (t0) REVERT: A 2045 LEU cc_start: 0.8940 (mm) cc_final: 0.8491 (mm) REVERT: A 2062 VAL cc_start: 0.8405 (t) cc_final: 0.8086 (p) REVERT: A 2073 ASP cc_start: 0.7700 (m-30) cc_final: 0.7495 (m-30) REVERT: A 2076 GLU cc_start: 0.7030 (mt-10) cc_final: 0.5952 (mt-10) REVERT: A 2086 TYR cc_start: 0.7508 (p90) cc_final: 0.7053 (p90) REVERT: A 2109 LYS cc_start: 0.8279 (mmtp) cc_final: 0.8075 (mmpt) REVERT: A 2131 ASP cc_start: 0.7499 (p0) cc_final: 0.7255 (p0) REVERT: A 2144 MET cc_start: 0.7601 (mmt) cc_final: 0.7381 (mmm) REVERT: A 2150 ASP cc_start: 0.7068 (m-30) cc_final: 0.6649 (m-30) REVERT: A 2168 SER cc_start: 0.8629 (m) cc_final: 0.7408 (p) REVERT: A 2174 GLU cc_start: 0.7705 (mt-10) cc_final: 0.7375 (mm-30) REVERT: A 2184 ARG cc_start: 0.7412 (mtp85) cc_final: 0.7115 (mtp85) REVERT: A 2188 ASP cc_start: 0.6826 (m-30) cc_final: 0.6529 (m-30) REVERT: B 192 ARG cc_start: 0.7832 (mtp180) cc_final: 0.7602 (ttp-110) REVERT: B 275 GLU cc_start: 0.7629 (tp30) cc_final: 0.7298 (tp30) REVERT: C 7 ASP cc_start: 0.5907 (t0) cc_final: 0.5486 (t0) REVERT: C 23 SER cc_start: 0.7616 (m) cc_final: 0.7198 (p) REVERT: C 38 LYS cc_start: 0.8022 (tttt) cc_final: 0.7542 (tttt) REVERT: C 72 ARG cc_start: 0.7574 (tpp80) cc_final: 0.6839 (mtt-85) REVERT: C 76 ASP cc_start: 0.7797 (m-30) cc_final: 0.7469 (m-30) REVERT: C 81 LYS cc_start: 0.8080 (tppp) cc_final: 0.7306 (tppp) REVERT: C 82 GLU cc_start: 0.7533 (tp30) cc_final: 0.7203 (tp30) REVERT: C 84 TYR cc_start: 0.7438 (m-80) cc_final: 0.7198 (m-10) REVERT: C 112 ILE cc_start: 0.8176 (tp) cc_final: 0.7909 (tp) REVERT: C 166 LYS cc_start: 0.5919 (mmtt) cc_final: 0.5569 (mptt) REVERT: C 168 GLU cc_start: 0.7564 (mm-30) cc_final: 0.7319 (mm-30) REVERT: C 172 ARG cc_start: 0.8123 (ttp-110) cc_final: 0.7728 (ttp80) REVERT: C 178 LYS cc_start: 0.7950 (ttmt) cc_final: 0.7567 (ttmm) REVERT: C 185 LYS cc_start: 0.8129 (OUTLIER) cc_final: 0.7748 (mtmm) REVERT: C 186 GLU cc_start: 0.7374 (mt-10) cc_final: 0.7117 (mt-10) REVERT: C 204 GLN cc_start: 0.7981 (tp40) cc_final: 0.7636 (tp40) REVERT: C 215 ASP cc_start: 0.6470 (t0) cc_final: 0.5496 (t0) REVERT: C 217 TYR cc_start: 0.7810 (m-80) cc_final: 0.7068 (m-10) REVERT: C 218 ARG cc_start: 0.6521 (ttp80) cc_final: 0.6046 (ttp80) REVERT: C 221 ASP cc_start: 0.7735 (m-30) cc_final: 0.7421 (m-30) REVERT: C 226 LYS cc_start: 0.7799 (mptt) cc_final: 0.7442 (mptt) REVERT: C 230 ASN cc_start: 0.8082 (t0) cc_final: 0.7727 (t0) REVERT: C 246 LYS cc_start: 0.8044 (mmmt) cc_final: 0.7358 (mmmt) REVERT: C 248 PHE cc_start: 0.8633 (p90) cc_final: 0.8085 (p90) REVERT: C 255 MET cc_start: 0.6669 (mmm) cc_final: 0.6462 (mmm) REVERT: C 279 GLU cc_start: 0.7422 (tp30) cc_final: 0.7155 (tp30) REVERT: C 325 LEU cc_start: 0.8721 (tt) cc_final: 0.8492 (tp) REVERT: C 338 ARG cc_start: 0.8051 (tpm170) cc_final: 0.7608 (tpm170) REVERT: C 341 THR cc_start: 0.8410 (m) cc_final: 0.7827 (p) REVERT: C 370 ASP cc_start: 0.7837 (t0) cc_final: 0.7611 (t0) REVERT: C 372 PHE cc_start: 0.8089 (t80) cc_final: 0.7766 (t80) REVERT: C 380 GLU cc_start: 0.7779 (mp0) cc_final: 0.7117 (mp0) REVERT: C 393 LYS cc_start: 0.8141 (mttt) cc_final: 0.7836 (mtpp) REVERT: D 30 ARG cc_start: 0.7328 (ttm170) cc_final: 0.7088 (ttm170) REVERT: D 91 GLN cc_start: 0.8624 (OUTLIER) cc_final: 0.8410 (mm-40) REVERT: E 21 VAL cc_start: 0.8308 (t) cc_final: 0.8039 (p) REVERT: E 43 GLU cc_start: 0.7078 (mp0) cc_final: 0.6759 (mp0) REVERT: E 76 LYS cc_start: 0.7499 (mttp) cc_final: 0.7209 (mttp) REVERT: E 81 LEU cc_start: 0.8282 (mt) cc_final: 0.8013 (mm) REVERT: E 85 GLN cc_start: 0.8307 (mm-40) cc_final: 0.8041 (mm-40) REVERT: E 86 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7480 (mm-30) REVERT: E 100 GLU cc_start: 0.7344 (mt-10) cc_final: 0.7087 (mt-10) REVERT: E 105 GLU cc_start: 0.7524 (mt-10) cc_final: 0.7079 (mt-10) REVERT: E 110 GLU cc_start: 0.7228 (tp30) cc_final: 0.6793 (tp30) REVERT: E 118 ARG cc_start: 0.6920 (mtp85) cc_final: 0.6691 (mtp85) REVERT: E 127 THR cc_start: 0.8322 (m) cc_final: 0.7853 (p) REVERT: E 134 GLU cc_start: 0.7167 (tt0) cc_final: 0.6726 (tt0) REVERT: E 162 LYS cc_start: 0.8363 (ptmt) cc_final: 0.8029 (ptmt) REVERT: E 168 LYS cc_start: 0.8145 (ttmt) cc_final: 0.7771 (ttmm) REVERT: E 181 GLN cc_start: 0.7335 (mt0) cc_final: 0.6994 (mp10) REVERT: E 182 LYS cc_start: 0.8136 (mtmt) cc_final: 0.7696 (mtmt) REVERT: E 185 VAL cc_start: 0.8178 (t) cc_final: 0.7887 (m) REVERT: E 227 ASP cc_start: 0.6889 (t0) cc_final: 0.6646 (t0) REVERT: E 256 ILE cc_start: 0.8083 (tp) cc_final: 0.7879 (tp) REVERT: E 268 LYS cc_start: 0.7878 (mttt) cc_final: 0.7595 (mtmt) REVERT: E 302 ASP cc_start: 0.6881 (t0) cc_final: 0.6512 (t0) REVERT: E 320 GLU cc_start: 0.7542 (mt-10) cc_final: 0.7148 (mt-10) REVERT: E 327 VAL cc_start: 0.8352 (t) cc_final: 0.7934 (p) REVERT: E 346 SER cc_start: 0.8406 (m) cc_final: 0.7894 (t) REVERT: E 372 LYS cc_start: 0.8403 (mtpt) cc_final: 0.8140 (ttpp) REVERT: E 389 GLU cc_start: 0.7490 (tt0) cc_final: 0.7221 (tt0) REVERT: E 442 SER cc_start: 0.7785 (m) cc_final: 0.7458 (p) REVERT: E 445 LYS cc_start: 0.8131 (mmtp) cc_final: 0.7795 (mmtp) REVERT: E 446 ILE cc_start: 0.8309 (mt) cc_final: 0.7875 (tp) REVERT: F 29 ARG cc_start: 0.7547 (mpt-90) cc_final: 0.7316 (mpt-90) REVERT: F 38 GLU cc_start: 0.7555 (mm-30) cc_final: 0.7333 (mm-30) REVERT: F 59 VAL cc_start: 0.7660 (m) cc_final: 0.7274 (p) REVERT: F 138 ILE cc_start: 0.8449 (mt) cc_final: 0.8024 (mm) REVERT: F 139 GLU cc_start: 0.6848 (tt0) cc_final: 0.6494 (tt0) REVERT: F 144 GLU cc_start: 0.7187 (tt0) cc_final: 0.6915 (tp30) REVERT: F 147 ILE cc_start: 0.7945 (mt) cc_final: 0.7599 (tt) REVERT: F 162 THR cc_start: 0.8557 (m) cc_final: 0.8059 (p) REVERT: F 168 MET cc_start: 0.7476 (mtp) cc_final: 0.7250 (mtp) REVERT: F 188 GLN cc_start: 0.7908 (OUTLIER) cc_final: 0.7605 (mp10) REVERT: F 192 VAL cc_start: 0.8482 (t) cc_final: 0.8123 (p) REVERT: F 197 LYS cc_start: 0.8124 (mtpt) cc_final: 0.7850 (mtpp) REVERT: F 234 LYS cc_start: 0.7900 (mttt) cc_final: 0.7542 (mttt) REVERT: F 264 ASP cc_start: 0.6496 (t0) cc_final: 0.6274 (t0) REVERT: F 279 LYS cc_start: 0.8139 (tppp) cc_final: 0.7906 (tptm) REVERT: F 300 GLU cc_start: 0.7315 (mm-30) cc_final: 0.6620 (mm-30) REVERT: F 306 ILE cc_start: 0.8219 (tp) cc_final: 0.7872 (tt) REVERT: F 362 TYR cc_start: 0.7593 (m-80) cc_final: 0.7181 (m-80) REVERT: F 377 GLU cc_start: 0.6809 (tp30) cc_final: 0.6527 (tt0) REVERT: F 392 ARG cc_start: 0.7092 (ttp80) cc_final: 0.6770 (ttp80) REVERT: F 396 GLU cc_start: 0.7080 (mt-10) cc_final: 0.6756 (mt-10) REVERT: F 411 LEU cc_start: 0.8201 (mt) cc_final: 0.7903 (mm) REVERT: F 416 ARG cc_start: 0.8162 (ptt90) cc_final: 0.7577 (ptt-90) REVERT: F 417 LYS cc_start: 0.8402 (mttm) cc_final: 0.8165 (mttm) REVERT: F 426 ILE cc_start: 0.8355 (mt) cc_final: 0.8112 (mm) REVERT: F 427 LYS cc_start: 0.8212 (mmtt) cc_final: 0.7989 (mmtt) REVERT: F 444 LYS cc_start: 0.8468 (mmtp) cc_final: 0.8082 (mmtp) REVERT: F 445 GLU cc_start: 0.7300 (mm-30) cc_final: 0.6740 (mm-30) REVERT: F 452 PHE cc_start: 0.7417 (m-80) cc_final: 0.7157 (m-10) REVERT: G 46 ARG cc_start: 0.7903 (ttp-110) cc_final: 0.7393 (mtp85) REVERT: G 61 MET cc_start: 0.7810 (mmm) cc_final: 0.7577 (mmm) REVERT: G 100 GLU cc_start: 0.7321 (mp0) cc_final: 0.6992 (mp0) REVERT: G 105 GLU cc_start: 0.7296 (mt-10) cc_final: 0.6857 (mt-10) REVERT: G 113 MET cc_start: 0.7681 (tpt) cc_final: 0.7367 (tpt) REVERT: G 116 PHE cc_start: 0.8188 (m-80) cc_final: 0.7843 (m-80) REVERT: G 118 ARG cc_start: 0.7012 (mtt90) cc_final: 0.6564 (mtt90) REVERT: G 123 ARG cc_start: 0.7111 (ttm170) cc_final: 0.6830 (ttm170) REVERT: G 125 LYS cc_start: 0.8234 (mtmt) cc_final: 0.7798 (mmmt) REVERT: G 128 LYS cc_start: 0.8359 (tttt) cc_final: 0.7674 (ttmt) REVERT: G 134 GLU cc_start: 0.7802 (tt0) cc_final: 0.7182 (tm-30) REVERT: G 135 VAL cc_start: 0.8744 (t) cc_final: 0.8074 (p) REVERT: G 152 LYS cc_start: 0.6957 (mttm) cc_final: 0.6518 (mttp) REVERT: G 158 ILE cc_start: 0.8473 (mt) cc_final: 0.8196 (mp) REVERT: G 165 LYS cc_start: 0.7887 (pttp) cc_final: 0.7417 (ptmm) REVERT: G 168 LYS cc_start: 0.7352 (tttm) cc_final: 0.6744 (ttmm) REVERT: G 186 GLU cc_start: 0.7600 (mt-10) cc_final: 0.7057 (mt-10) REVERT: G 193 ILE cc_start: 0.8090 (mt) cc_final: 0.7463 (tt) REVERT: G 194 GLU cc_start: 0.7289 (tp30) cc_final: 0.6922 (tm-30) REVERT: G 205 ARG cc_start: 0.7413 (tpp80) cc_final: 0.6928 (ttm-80) REVERT: G 268 LYS cc_start: 0.7636 (mttt) cc_final: 0.7186 (mtmt) REVERT: G 273 ASP cc_start: 0.7107 (m-30) cc_final: 0.6804 (m-30) REVERT: G 281 LYS cc_start: 0.8038 (mtpp) cc_final: 0.7567 (mtpp) REVERT: G 311 CYS cc_start: 0.8358 (m) cc_final: 0.7936 (m) REVERT: G 320 GLU cc_start: 0.7071 (mt-10) cc_final: 0.6416 (mp0) REVERT: G 332 ASN cc_start: 0.8411 (p0) cc_final: 0.8160 (p0) REVERT: G 366 TYR cc_start: 0.8162 (m-80) cc_final: 0.7695 (m-80) REVERT: G 396 GLU cc_start: 0.7044 (tp30) cc_final: 0.6682 (tp30) REVERT: G 416 LEU cc_start: 0.8467 (tp) cc_final: 0.8201 (tt) REVERT: G 432 GLU cc_start: 0.7172 (tt0) cc_final: 0.6877 (tt0) REVERT: G 445 LYS cc_start: 0.8552 (mttm) cc_final: 0.8008 (mtpp) REVERT: H 19 ILE cc_start: 0.8733 (tt) cc_final: 0.8303 (tp) REVERT: H 37 LEU cc_start: 0.8745 (mt) cc_final: 0.8347 (mt) REVERT: H 38 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7230 (mm-30) REVERT: H 41 GLN cc_start: 0.8036 (tp40) cc_final: 0.7504 (tm-30) REVERT: H 54 ARG cc_start: 0.8004 (ttt90) cc_final: 0.7185 (mtp180) REVERT: H 73 VAL cc_start: 0.7960 (t) cc_final: 0.7713 (p) REVERT: H 111 LEU cc_start: 0.8458 (mp) cc_final: 0.8191 (mp) REVERT: H 115 LYS cc_start: 0.7886 (mtmm) cc_final: 0.7584 (mtmm) REVERT: H 117 GLU cc_start: 0.7621 (tp30) cc_final: 0.7135 (tp30) REVERT: H 121 GLN cc_start: 0.7931 (mt0) cc_final: 0.7581 (mt0) REVERT: H 132 LYS cc_start: 0.8419 (ttmm) cc_final: 0.8088 (ttmm) REVERT: H 162 THR cc_start: 0.8668 (m) cc_final: 0.8281 (p) REVERT: H 167 GLU cc_start: 0.7615 (mt-10) cc_final: 0.7262 (mt-10) REVERT: H 168 MET cc_start: 0.6944 (ttm) cc_final: 0.5129 (ttm) REVERT: H 184 LYS cc_start: 0.8251 (ttpt) cc_final: 0.7882 (ttpt) REVERT: H 197 LYS cc_start: 0.7798 (mtpt) cc_final: 0.7457 (mtpt) REVERT: H 204 LYS cc_start: 0.8546 (mtpt) cc_final: 0.8238 (mtpt) REVERT: H 231 GLU cc_start: 0.7238 (tt0) cc_final: 0.6641 (tp30) REVERT: H 233 GLN cc_start: 0.7534 (mt0) cc_final: 0.6898 (mt0) REVERT: H 246 GLU cc_start: 0.7476 (mt-10) cc_final: 0.7179 (mt-10) REVERT: H 262 SER cc_start: 0.8785 (p) cc_final: 0.8002 (m) REVERT: H 271 GLU cc_start: 0.7611 (mp0) cc_final: 0.7167 (mm-30) REVERT: H 290 GLU cc_start: 0.6881 (tt0) cc_final: 0.6580 (tt0) REVERT: H 300 GLU cc_start: 0.7336 (mt-10) cc_final: 0.6932 (mt-10) REVERT: H 303 MET cc_start: 0.6770 (mmp) cc_final: 0.6527 (mmt) REVERT: H 307 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7201 (mm-30) REVERT: H 313 ASN cc_start: 0.7312 (m-40) cc_final: 0.6675 (m-40) REVERT: H 349 ASP cc_start: 0.6973 (OUTLIER) cc_final: 0.6583 (p0) REVERT: H 368 LYS cc_start: 0.8583 (ttmt) cc_final: 0.8112 (ttpp) REVERT: H 376 GLU cc_start: 0.6985 (tp30) cc_final: 0.6627 (tp30) REVERT: H 388 THR cc_start: 0.8261 (p) cc_final: 0.8035 (t) REVERT: H 393 ILE cc_start: 0.8300 (mt) cc_final: 0.7943 (mm) REVERT: H 404 GLN cc_start: 0.7032 (mm-40) cc_final: 0.6609 (mm110) REVERT: H 427 LYS cc_start: 0.8153 (mmtp) cc_final: 0.7794 (mmtp) REVERT: H 444 LYS cc_start: 0.8189 (mttp) cc_final: 0.7895 (tttp) REVERT: H 447 GLN cc_start: 0.7683 (tp40) cc_final: 0.7225 (tp-100) REVERT: I 21 VAL cc_start: 0.7975 (t) cc_final: 0.7609 (p) REVERT: I 22 LYS cc_start: 0.8603 (mmtt) cc_final: 0.8121 (mmmm) REVERT: I 28 GLU cc_start: 0.7431 (mp0) cc_final: 0.7155 (mp0) REVERT: I 52 ILE cc_start: 0.8253 (mm) cc_final: 0.8030 (mt) REVERT: I 60 LYS cc_start: 0.8333 (ptpt) cc_final: 0.8001 (ptpt) REVERT: I 83 ILE cc_start: 0.8164 (mt) cc_final: 0.7887 (mm) REVERT: I 105 GLU cc_start: 0.6528 (mt-10) cc_final: 0.6251 (mt-10) REVERT: I 113 MET cc_start: 0.6941 (mmm) cc_final: 0.6698 (mmm) REVERT: I 125 LYS cc_start: 0.8111 (ttpp) cc_final: 0.7830 (ttpp) REVERT: I 129 GLU cc_start: 0.7109 (mt-10) cc_final: 0.6490 (mt-10) REVERT: I 137 GLU cc_start: 0.6893 (tp30) cc_final: 0.6638 (tm-30) REVERT: I 158 ILE cc_start: 0.8492 (mm) cc_final: 0.7567 (mt) REVERT: I 170 LEU cc_start: 0.8497 (mt) cc_final: 0.8240 (mt) REVERT: I 177 PHE cc_start: 0.7856 (t80) cc_final: 0.7126 (t80) REVERT: I 178 GLU cc_start: 0.7180 (tp30) cc_final: 0.6787 (tp30) REVERT: I 181 GLN cc_start: 0.7699 (mt0) cc_final: 0.7472 (mt0) REVERT: I 185 VAL cc_start: 0.8664 (t) cc_final: 0.8227 (p) REVERT: I 186 GLU cc_start: 0.6916 (mm-30) cc_final: 0.6414 (mm-30) REVERT: I 189 ASP cc_start: 0.7273 (m-30) cc_final: 0.6985 (m-30) REVERT: I 201 LYS cc_start: 0.7256 (ttmt) cc_final: 0.6622 (ttmt) REVERT: I 218 GLU cc_start: 0.6734 (tm-30) cc_final: 0.6179 (tm-30) REVERT: I 274 LYS cc_start: 0.7775 (tptt) cc_final: 0.7467 (tptm) REVERT: I 280 ASN cc_start: 0.8110 (m-40) cc_final: 0.7745 (m-40) REVERT: I 285 LYS cc_start: 0.8213 (tttp) cc_final: 0.7935 (ttmm) REVERT: I 303 GLU cc_start: 0.7256 (mm-30) cc_final: 0.6875 (mm-30) REVERT: I 313 THR cc_start: 0.7880 (m) cc_final: 0.7302 (p) REVERT: I 332 ASN cc_start: 0.7911 (p0) cc_final: 0.7683 (p0) REVERT: I 362 ARG cc_start: 0.7083 (ttp80) cc_final: 0.6834 (ttp80) REVERT: I 371 MET cc_start: 0.7986 (mtt) cc_final: 0.7655 (mtm) REVERT: I 376 LYS cc_start: 0.8193 (tptp) cc_final: 0.7988 (tptp) REVERT: I 388 GLU cc_start: 0.7734 (tp30) cc_final: 0.7332 (tp30) REVERT: I 392 ASN cc_start: 0.7788 (m-40) cc_final: 0.7301 (m-40) REVERT: I 432 GLU cc_start: 0.7325 (tt0) cc_final: 0.7065 (tp30) REVERT: I 441 LYS cc_start: 0.7998 (mttm) cc_final: 0.7415 (mtpp) REVERT: I 443 SER cc_start: 0.8214 (t) cc_final: 0.7923 (m) REVERT: I 455 MET cc_start: 0.3592 (mmm) cc_final: 0.3366 (tmm) REVERT: J 43 SER cc_start: 0.8474 (t) cc_final: 0.8140 (m) REVERT: J 65 GLU cc_start: 0.6816 (tm-30) cc_final: 0.6494 (tm-30) REVERT: J 112 GLU cc_start: 0.6297 (tp30) cc_final: 0.6019 (tp30) REVERT: J 144 GLU cc_start: 0.7069 (tt0) cc_final: 0.6805 (tt0) REVERT: J 147 ILE cc_start: 0.7926 (mt) cc_final: 0.7580 (mm) REVERT: J 160 LYS cc_start: 0.7727 (mmtm) cc_final: 0.7091 (mmtm) REVERT: J 162 THR cc_start: 0.8805 (m) cc_final: 0.8284 (p) REVERT: J 168 MET cc_start: 0.7268 (ptp) cc_final: 0.6961 (ptp) REVERT: J 171 ILE cc_start: 0.8351 (tt) cc_final: 0.8115 (tp) REVERT: J 178 MET cc_start: 0.8187 (tpp) cc_final: 0.7641 (tpp) REVERT: J 180 GLU cc_start: 0.7568 (mt-10) cc_final: 0.7307 (tt0) REVERT: J 182 LEU cc_start: 0.8320 (mt) cc_final: 0.8057 (mt) REVERT: J 185 ASP cc_start: 0.7114 (t0) cc_final: 0.6858 (t0) REVERT: J 231 GLU cc_start: 0.6997 (mm-30) cc_final: 0.6661 (mm-30) REVERT: J 237 GLU cc_start: 0.6988 (tm-30) cc_final: 0.6290 (tm-30) REVERT: J 243 SER cc_start: 0.8010 (p) cc_final: 0.7337 (t) REVERT: J 248 ASP cc_start: 0.6687 (m-30) cc_final: 0.6316 (m-30) REVERT: J 251 ASN cc_start: 0.7702 (m-40) cc_final: 0.7222 (m110) REVERT: J 264 ASP cc_start: 0.6752 (m-30) cc_final: 0.6253 (m-30) REVERT: J 284 ARG cc_start: 0.7596 (ttp80) cc_final: 0.7288 (ttt180) REVERT: J 285 GLU cc_start: 0.7196 (mm-30) cc_final: 0.6762 (mm-30) REVERT: J 303 MET cc_start: 0.7736 (mmp) cc_final: 0.7349 (mmm) REVERT: J 306 ILE cc_start: 0.8110 (tp) cc_final: 0.7757 (tp) REVERT: J 314 ARG cc_start: 0.7560 (mmt180) cc_final: 0.6680 (mmt180) REVERT: J 348 ILE cc_start: 0.7826 (tp) cc_final: 0.7350 (tp) REVERT: J 352 ASP cc_start: 0.7634 (m-30) cc_final: 0.7092 (m-30) REVERT: J 358 SER cc_start: 0.8752 (m) cc_final: 0.8168 (p) REVERT: J 369 GLN cc_start: 0.7666 (tp-100) cc_final: 0.7421 (tp-100) REVERT: J 375 CYS cc_start: 0.8306 (m) cc_final: 0.7896 (m) REVERT: J 384 GLU cc_start: 0.7233 (mm-30) cc_final: 0.6999 (mm-30) REVERT: J 393 ILE cc_start: 0.8699 (mt) cc_final: 0.8298 (mm) REVERT: J 407 THR cc_start: 0.7941 (p) cc_final: 0.7627 (t) REVERT: J 417 LYS cc_start: 0.8274 (mmtm) cc_final: 0.8073 (mmtm) REVERT: J 441 GLN cc_start: 0.8283 (mm-40) cc_final: 0.7839 (mp10) REVERT: J 444 LYS cc_start: 0.8179 (ttmm) cc_final: 0.7969 (ttmm) REVERT: Q 85 HIS cc_start: 0.8227 (m170) cc_final: 0.7729 (m90) REVERT: R 62 MET cc_start: 0.7825 (mmm) cc_final: 0.7443 (mmm) REVERT: S 36 LYS cc_start: 0.8220 (mmtm) cc_final: 0.7705 (mmtm) REVERT: S 74 LYS cc_start: 0.8760 (mtmt) cc_final: 0.8539 (mtmt) REVERT: S 87 VAL cc_start: 0.8895 (t) cc_final: 0.8674 (p) REVERT: T 57 LYS cc_start: 0.8112 (mmmt) cc_final: 0.7708 (mmmt) REVERT: T 68 ASP cc_start: 0.7403 (t0) cc_final: 0.7165 (t0) REVERT: T 76 GLU cc_start: 0.7157 (tp30) cc_final: 0.6795 (tp30) REVERT: T 78 SER cc_start: 0.8585 (p) cc_final: 0.8326 (p) REVERT: T 108 LYS cc_start: 0.8237 (mtmm) cc_final: 0.7833 (mtmm) REVERT: U 94 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7226 (mm-30) REVERT: U 97 GLU cc_start: 0.7577 (mt-10) cc_final: 0.7208 (mt-10) REVERT: U 99 TYR cc_start: 0.8534 (t80) cc_final: 0.8072 (t80) REVERT: U 105 GLU cc_start: 0.7422 (tt0) cc_final: 0.7078 (tt0) REVERT: U 108 ASN cc_start: 0.8205 (t0) cc_final: 0.7958 (t0) REVERT: U 129 ARG cc_start: 0.7713 (tpt90) cc_final: 0.7136 (tpt90) REVERT: V 64 ASN cc_start: 0.8625 (m-40) cc_final: 0.8227 (m-40) REVERT: V 67 ARG cc_start: 0.7958 (ttm-80) cc_final: 0.7708 (ttm-80) REVERT: V 68 ASP cc_start: 0.7676 (m-30) cc_final: 0.7321 (m-30) REVERT: W 52 ARG cc_start: 0.8214 (mtm-85) cc_final: 0.7959 (mtm-85) REVERT: W 69 ARG cc_start: 0.8613 (mtm-85) cc_final: 0.7961 (mtm-85) REVERT: W 73 GLU cc_start: 0.7419 (tm-30) cc_final: 0.7153 (tt0) REVERT: W 90 MET cc_start: 0.7552 (mmm) cc_final: 0.7342 (mmm) REVERT: W 126 LEU cc_start: 0.8420 (tp) cc_final: 0.8181 (tp) REVERT: X 27 GLN cc_start: 0.8713 (mm110) cc_final: 0.8276 (mm-40) REVERT: X 39 ARG cc_start: 0.8350 (mmt-90) cc_final: 0.7875 (mmt90) REVERT: X 67 ARG cc_start: 0.8049 (ttp80) cc_final: 0.7589 (ptp-110) REVERT: X 73 THR cc_start: 0.8141 (OUTLIER) cc_final: 0.7894 (p) REVERT: X 78 ARG cc_start: 0.8137 (ttp-110) cc_final: 0.7883 (ttp-110) outliers start: 131 outliers final: 101 residues processed: 1640 average time/residue: 0.3101 time to fit residues: 790.6906 Evaluate side-chains 1694 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 1586 time to evaluate : 1.522 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 645 MET Chi-restraints excluded: chain A residue 683 GLU Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 722 ILE Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 800 HIS Chi-restraints excluded: chain A residue 894 LEU Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 959 GLU Chi-restraints excluded: chain A residue 1914 LEU Chi-restraints excluded: chain A residue 2041 ASP Chi-restraints excluded: chain A residue 2115 ILE Chi-restraints excluded: chain A residue 2155 ILE Chi-restraints excluded: chain A residue 2169 GLU Chi-restraints excluded: chain A residue 2183 LYS Chi-restraints excluded: chain B residue 215 HIS Chi-restraints excluded: chain C residue 154 PHE Chi-restraints excluded: chain C residue 185 LYS Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 224 LYS Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 331 ASP Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain C residue 392 GLU Chi-restraints excluded: chain D residue 33 GLU Chi-restraints excluded: chain D residue 91 GLN Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 207 ASP Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 301 VAL Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 356 ASP Chi-restraints excluded: chain E residue 364 MET Chi-restraints excluded: chain E residue 428 GLU Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain F residue 20 GLU Chi-restraints excluded: chain F residue 62 MET Chi-restraints excluded: chain F residue 78 GLN Chi-restraints excluded: chain F residue 188 GLN Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 246 GLU Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 437 SER Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 200 VAL Chi-restraints excluded: chain G residue 279 ILE Chi-restraints excluded: chain G residue 294 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 408 GLN Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain H residue 137 ILE Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 205 LEU Chi-restraints excluded: chain H residue 211 ARG Chi-restraints excluded: chain H residue 236 LYS Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain H residue 349 ASP Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 436 GLU Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain I residue 124 ILE Chi-restraints excluded: chain I residue 127 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 391 LEU Chi-restraints excluded: chain J residue 37 LEU Chi-restraints excluded: chain J residue 67 LYS Chi-restraints excluded: chain J residue 101 THR Chi-restraints excluded: chain J residue 134 GLU Chi-restraints excluded: chain J residue 145 ILE Chi-restraints excluded: chain J residue 164 LYS Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 288 LYS Chi-restraints excluded: chain J residue 335 ILE Chi-restraints excluded: chain J residue 338 THR Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 413 CYS Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain J residue 451 LEU Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 73 ILE Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain T residue 84 ASN Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain X residue 25 ASN Chi-restraints excluded: chain X residue 73 THR Chi-restraints excluded: chain X residue 96 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 191 optimal weight: 4.9990 chunk 44 optimal weight: 0.2980 chunk 338 optimal weight: 0.9990 chunk 263 optimal weight: 0.8980 chunk 78 optimal weight: 1.9990 chunk 325 optimal weight: 0.8980 chunk 274 optimal weight: 0.6980 chunk 334 optimal weight: 0.0980 chunk 64 optimal weight: 0.7980 chunk 422 optimal weight: 2.9990 chunk 398 optimal weight: 1.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 800 HIS A1896 GLN A2182 GLN C 183 HIS ** C 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 91 GLN ** F 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 241 HIS G 373 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 385 ASN ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.109863 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3147 r_free = 0.3147 target = 0.093524 restraints weight = 75384.524| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3198 r_free = 0.3198 target = 0.096576 restraints weight = 33599.617| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.098514 restraints weight = 18615.067| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 49)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.099743 restraints weight = 12062.418| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 49)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.100548 restraints weight = 8891.766| |-----------------------------------------------------------------------------| r_work (final): 0.3248 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7508 moved from start: 0.3214 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 43177 Z= 0.139 Angle : 0.614 10.750 59256 Z= 0.320 Chirality : 0.044 0.293 6751 Planarity : 0.005 0.081 6807 Dihedral : 20.414 176.964 7709 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 2.94 % Allowed : 21.36 % Favored : 75.70 % 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: 1.18 (0.12), residues: 4663 helix: 1.62 (0.11), residues: 2323 sheet: -0.24 (0.19), residues: 686 loop : 0.17 (0.15), residues: 1654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.031 0.001 ARG B 185 TYR 0.037 0.001 TYR V 88 PHE 0.022 0.001 PHE R 65 TRP 0.024 0.002 TRP A 667 HIS 0.005 0.001 HIS A2022 Details of bonding type rmsd/Z covalent geometry : bond 0.00291 / 0.14 (43169) covalent geometry : angle 0.61303 / 0.32 (59247) hydrogen bonds : bond 0.04015 / 2.69 ( 2065) hydrogen bonds : angle 4.01741 / 2.91 ( 5700) metal coordination : bond 0.01130 / 0.39 ( 8) metal coordination : angle 2.66374 / 1.48 ( 9) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1710 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 1591 time to evaluate : 1.589 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 619 ARG cc_start: 0.7059 (mtt180) cc_final: 0.6654 (mtt180) REVERT: A 634 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7410 (mm-30) REVERT: A 649 LYS cc_start: 0.7873 (mtmm) cc_final: 0.7514 (mtmm) REVERT: A 657 LEU cc_start: 0.8565 (mt) cc_final: 0.8356 (mt) REVERT: A 683 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7386 (tm-30) REVERT: A 694 LYS cc_start: 0.8039 (mttt) cc_final: 0.6505 (mtmm) REVERT: A 703 LYS cc_start: 0.8661 (mtpp) cc_final: 0.8188 (mtpp) REVERT: A 704 GLU cc_start: 0.8226 (mt-10) cc_final: 0.7832 (mp0) REVERT: A 719 HIS cc_start: 0.6900 (m90) cc_final: 0.6244 (m-70) REVERT: A 726 LYS cc_start: 0.8737 (mmmm) cc_final: 0.8362 (tppp) REVERT: A 738 LYS cc_start: 0.8257 (mtpt) cc_final: 0.7942 (mmpt) REVERT: A 751 ILE cc_start: 0.8312 (tt) cc_final: 0.8097 (tt) REVERT: A 781 SER cc_start: 0.8225 (t) cc_final: 0.7829 (p) REVERT: A 814 MET cc_start: 0.6437 (mmm) cc_final: 0.6012 (mmm) REVERT: A 823 GLU cc_start: 0.6991 (tm-30) cc_final: 0.5950 (tm-30) REVERT: A 827 LYS cc_start: 0.8668 (mtpt) cc_final: 0.7723 (mtpt) REVERT: A 842 LYS cc_start: 0.8341 (mtmm) cc_final: 0.8045 (mtmm) REVERT: A 846 GLU cc_start: 0.7347 (mm-30) cc_final: 0.6984 (tp30) REVERT: A 849 MET cc_start: 0.7420 (tpp) cc_final: 0.7091 (tpp) REVERT: A 939 GLN cc_start: 0.7633 (mm-40) cc_final: 0.7353 (mm-40) REVERT: A 947 ASP cc_start: 0.7318 (t0) cc_final: 0.6983 (t0) REVERT: A 958 TYR cc_start: 0.7578 (t80) cc_final: 0.6347 (t80) REVERT: A 964 LEU cc_start: 0.8559 (mt) cc_final: 0.8206 (tp) REVERT: A 972 ARG cc_start: 0.6729 (ttp80) cc_final: 0.6287 (ttp80) REVERT: A 976 GLU cc_start: 0.7496 (mt-10) cc_final: 0.7111 (mt-10) REVERT: A 992 MET cc_start: 0.2856 (tpp) cc_final: 0.2497 (mmm) REVERT: A 1893 ARG cc_start: 0.7429 (mtt180) cc_final: 0.7179 (tpp80) REVERT: A 1897 ARG cc_start: 0.7345 (ttt-90) cc_final: 0.7059 (ttt-90) REVERT: A 1906 GLN cc_start: 0.8186 (mm110) cc_final: 0.7771 (mm110) REVERT: A 1907 LEU cc_start: 0.7988 (mt) cc_final: 0.7639 (mm) REVERT: A 1961 PHE cc_start: 0.7805 (m-80) cc_final: 0.7576 (m-80) REVERT: A 1979 VAL cc_start: 0.8592 (t) cc_final: 0.8141 (m) REVERT: A 2023 ARG cc_start: 0.7364 (mmm160) cc_final: 0.6641 (mmm160) REVERT: A 2029 ARG cc_start: 0.7033 (mmm-85) cc_final: 0.6532 (ttm170) REVERT: A 2045 LEU cc_start: 0.8933 (mm) cc_final: 0.8458 (mm) REVERT: A 2062 VAL cc_start: 0.8377 (t) cc_final: 0.8063 (p) REVERT: A 2073 ASP cc_start: 0.7712 (m-30) cc_final: 0.7428 (m-30) REVERT: A 2076 GLU cc_start: 0.6973 (mt-10) cc_final: 0.5772 (mt-10) REVERT: A 2086 TYR cc_start: 0.7298 (p90) cc_final: 0.6820 (p90) REVERT: A 2103 GLU cc_start: 0.7619 (pp20) cc_final: 0.7211 (pp20) REVERT: A 2109 LYS cc_start: 0.8256 (mmtp) cc_final: 0.7987 (mmtp) REVERT: A 2144 MET cc_start: 0.7718 (mmt) cc_final: 0.7335 (mmm) REVERT: A 2150 ASP cc_start: 0.7010 (m-30) cc_final: 0.6568 (m-30) REVERT: A 2168 SER cc_start: 0.8638 (m) cc_final: 0.7460 (p) REVERT: A 2174 GLU cc_start: 0.7700 (mt-10) cc_final: 0.7308 (mm-30) REVERT: B 192 ARG cc_start: 0.7908 (mtp180) cc_final: 0.7572 (ttp80) REVERT: B 265 PHE cc_start: 0.7943 (m-10) cc_final: 0.7645 (m-80) REVERT: B 275 GLU cc_start: 0.7597 (tp30) cc_final: 0.7243 (tp30) REVERT: C 7 ASP cc_start: 0.5884 (t0) cc_final: 0.5541 (t0) REVERT: C 23 SER cc_start: 0.7591 (m) cc_final: 0.7213 (p) REVERT: C 76 ASP cc_start: 0.7728 (m-30) cc_final: 0.7410 (m-30) REVERT: C 81 LYS cc_start: 0.7988 (tppp) cc_final: 0.7207 (tppp) REVERT: C 82 GLU cc_start: 0.7444 (tp30) cc_final: 0.7114 (tp30) REVERT: C 84 TYR cc_start: 0.7381 (m-80) cc_final: 0.7093 (m-10) REVERT: C 106 GLN cc_start: 0.8456 (mt0) cc_final: 0.8163 (mt0) REVERT: C 168 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7324 (mm-30) REVERT: C 172 ARG cc_start: 0.8063 (ttp-110) cc_final: 0.7657 (ttp-170) REVERT: C 185 LYS cc_start: 0.8035 (OUTLIER) cc_final: 0.7648 (mtmm) REVERT: C 186 GLU cc_start: 0.7302 (mt-10) cc_final: 0.7036 (mt-10) REVERT: C 204 GLN cc_start: 0.7896 (tp40) cc_final: 0.7596 (tp40) REVERT: C 215 ASP cc_start: 0.6460 (t0) cc_final: 0.5407 (t0) REVERT: C 217 TYR cc_start: 0.7805 (m-80) cc_final: 0.7181 (m-80) REVERT: C 218 ARG cc_start: 0.6546 (ttp80) cc_final: 0.6022 (ttp80) REVERT: C 221 ASP cc_start: 0.7761 (m-30) cc_final: 0.7416 (m-30) REVERT: C 226 LYS cc_start: 0.7749 (mptt) cc_final: 0.7415 (mptt) REVERT: C 230 ASN cc_start: 0.8057 (t0) cc_final: 0.7722 (t0) REVERT: C 246 LYS cc_start: 0.8039 (mmmt) cc_final: 0.7313 (mmmt) REVERT: C 248 PHE cc_start: 0.8578 (p90) cc_final: 0.8028 (p90) REVERT: C 255 MET cc_start: 0.6525 (mmm) cc_final: 0.6324 (mmm) REVERT: C 279 GLU cc_start: 0.7252 (tp30) cc_final: 0.6962 (tp30) REVERT: C 280 ILE cc_start: 0.7812 (mt) cc_final: 0.7509 (mm) REVERT: C 338 ARG cc_start: 0.8074 (tpm170) cc_final: 0.7601 (tpm170) REVERT: C 341 THR cc_start: 0.8369 (m) cc_final: 0.7733 (p) REVERT: C 364 LYS cc_start: 0.8637 (ptmm) cc_final: 0.8426 (ptmt) REVERT: C 370 ASP cc_start: 0.7843 (t0) cc_final: 0.7619 (t0) REVERT: C 372 PHE cc_start: 0.8048 (t80) cc_final: 0.7730 (t80) REVERT: C 380 GLU cc_start: 0.7892 (mp0) cc_final: 0.7228 (mp0) REVERT: C 393 LYS cc_start: 0.8134 (mttt) cc_final: 0.7822 (mtpp) REVERT: D 30 ARG cc_start: 0.7342 (ttm170) cc_final: 0.7083 (ttm170) REVERT: E 21 VAL cc_start: 0.8285 (t) cc_final: 0.8004 (p) REVERT: E 43 GLU cc_start: 0.7074 (mp0) cc_final: 0.6821 (mp0) REVERT: E 81 LEU cc_start: 0.8263 (mt) cc_final: 0.7994 (mm) REVERT: E 85 GLN cc_start: 0.8297 (mm-40) cc_final: 0.8033 (mm-40) REVERT: E 86 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7474 (mm-30) REVERT: E 100 GLU cc_start: 0.7212 (mt-10) cc_final: 0.6972 (mt-10) REVERT: E 105 GLU cc_start: 0.7441 (mt-10) cc_final: 0.7035 (mt-10) REVERT: E 110 GLU cc_start: 0.7204 (tp30) cc_final: 0.6805 (tp30) REVERT: E 118 ARG cc_start: 0.6895 (mtp85) cc_final: 0.6643 (mtp85) REVERT: E 127 THR cc_start: 0.8275 (m) cc_final: 0.7808 (p) REVERT: E 134 GLU cc_start: 0.7195 (tt0) cc_final: 0.6696 (tt0) REVERT: E 162 LYS cc_start: 0.8365 (ptmt) cc_final: 0.8001 (ptmt) REVERT: E 168 LYS cc_start: 0.8125 (ttmt) cc_final: 0.7742 (ttmm) REVERT: E 175 SER cc_start: 0.8590 (m) cc_final: 0.8359 (p) REVERT: E 181 GLN cc_start: 0.7377 (mt0) cc_final: 0.7014 (mp10) REVERT: E 182 LYS cc_start: 0.8063 (mtmt) cc_final: 0.7716 (mtmt) REVERT: E 185 VAL cc_start: 0.8155 (t) cc_final: 0.7865 (m) REVERT: E 227 ASP cc_start: 0.6905 (t0) cc_final: 0.6646 (t0) REVERT: E 267 LYS cc_start: 0.7562 (mttp) cc_final: 0.7272 (mttp) REVERT: E 268 LYS cc_start: 0.7887 (mttt) cc_final: 0.7594 (mtmt) REVERT: E 285 LYS cc_start: 0.8045 (ttmm) cc_final: 0.7792 (ttmm) REVERT: E 302 ASP cc_start: 0.6671 (t0) cc_final: 0.6338 (t0) REVERT: E 320 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7031 (mt-10) REVERT: E 327 VAL cc_start: 0.8331 (t) cc_final: 0.7917 (p) REVERT: E 339 ARG cc_start: 0.8155 (mmm160) cc_final: 0.7691 (mtp85) REVERT: E 346 SER cc_start: 0.8367 (m) cc_final: 0.7867 (t) REVERT: E 372 LYS cc_start: 0.8420 (mtpt) cc_final: 0.8157 (ttpp) REVERT: E 389 GLU cc_start: 0.7491 (tt0) cc_final: 0.7217 (tt0) REVERT: E 442 SER cc_start: 0.7755 (m) cc_final: 0.7454 (p) REVERT: E 445 LYS cc_start: 0.8135 (mmtp) cc_final: 0.7777 (mmtp) REVERT: E 446 ILE cc_start: 0.8273 (mt) cc_final: 0.7874 (tp) REVERT: F 29 ARG cc_start: 0.7523 (mpt-90) cc_final: 0.7285 (mpt-90) REVERT: F 38 GLU cc_start: 0.7580 (mm-30) cc_final: 0.7346 (mm-30) REVERT: F 59 VAL cc_start: 0.7671 (m) cc_final: 0.7320 (p) REVERT: F 123 PHE cc_start: 0.7884 (m-10) cc_final: 0.7594 (m-80) REVERT: F 139 GLU cc_start: 0.6847 (tt0) cc_final: 0.6470 (tt0) REVERT: F 144 GLU cc_start: 0.7100 (tt0) cc_final: 0.6844 (tp30) REVERT: F 147 ILE cc_start: 0.7934 (mt) cc_final: 0.7583 (tt) REVERT: F 162 THR cc_start: 0.8548 (m) cc_final: 0.8045 (p) REVERT: F 168 MET cc_start: 0.7454 (mtp) cc_final: 0.7207 (mtp) REVERT: F 192 VAL cc_start: 0.8490 (t) cc_final: 0.8132 (p) REVERT: F 197 LYS cc_start: 0.8186 (mtpt) cc_final: 0.7860 (mtpp) REVERT: F 209 PHE cc_start: 0.7662 (p90) cc_final: 0.7427 (p90) REVERT: F 234 LYS cc_start: 0.7924 (mttt) cc_final: 0.7521 (mttt) REVERT: F 264 ASP cc_start: 0.6464 (t0) cc_final: 0.6251 (t0) REVERT: F 279 LYS cc_start: 0.8148 (tppp) cc_final: 0.7899 (tptm) REVERT: F 288 LYS cc_start: 0.8129 (tttt) cc_final: 0.7811 (tttp) REVERT: F 300 GLU cc_start: 0.7298 (mm-30) cc_final: 0.6565 (mm-30) REVERT: F 306 ILE cc_start: 0.8181 (tp) cc_final: 0.7869 (tt) REVERT: F 326 MET cc_start: 0.7751 (mtm) cc_final: 0.7351 (mtp) REVERT: F 341 GLN cc_start: 0.7923 (mm-40) cc_final: 0.7247 (mm-40) REVERT: F 362 TYR cc_start: 0.7565 (m-80) cc_final: 0.7218 (m-80) REVERT: F 377 GLU cc_start: 0.6731 (tp30) cc_final: 0.6436 (tt0) REVERT: F 392 ARG cc_start: 0.7064 (ttp80) cc_final: 0.6747 (ttp80) REVERT: F 396 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6714 (mt-10) REVERT: F 411 LEU cc_start: 0.8120 (mt) cc_final: 0.7887 (mm) REVERT: F 417 LYS cc_start: 0.8407 (mttm) cc_final: 0.8176 (mttm) REVERT: F 426 ILE cc_start: 0.8337 (mt) cc_final: 0.8119 (mm) REVERT: F 444 LYS cc_start: 0.8466 (mmtp) cc_final: 0.8064 (mmtp) REVERT: F 445 GLU cc_start: 0.7247 (mm-30) cc_final: 0.6680 (mm-30) REVERT: F 452 PHE cc_start: 0.7405 (m-80) cc_final: 0.7145 (m-10) REVERT: G 46 ARG cc_start: 0.7899 (ttp-110) cc_final: 0.7398 (mtp85) REVERT: G 61 MET cc_start: 0.7766 (mmm) cc_final: 0.7532 (mmm) REVERT: G 100 GLU cc_start: 0.7221 (mp0) cc_final: 0.6848 (mp0) REVERT: G 105 GLU cc_start: 0.7279 (mt-10) cc_final: 0.6889 (mt-10) REVERT: G 113 MET cc_start: 0.7646 (tpt) cc_final: 0.7279 (tpp) REVERT: G 116 PHE cc_start: 0.8186 (m-80) cc_final: 0.7811 (m-80) REVERT: G 123 ARG cc_start: 0.7175 (ttm170) cc_final: 0.6935 (ttm170) REVERT: G 125 LYS cc_start: 0.8223 (mtmt) cc_final: 0.7841 (mmmt) REVERT: G 128 LYS cc_start: 0.8405 (tttt) cc_final: 0.7886 (tppt) REVERT: G 134 GLU cc_start: 0.7740 (tt0) cc_final: 0.7154 (tm-30) REVERT: G 152 LYS cc_start: 0.6944 (mttm) cc_final: 0.6548 (mttm) REVERT: G 158 ILE cc_start: 0.8489 (mt) cc_final: 0.8199 (mp) REVERT: G 165 LYS cc_start: 0.7782 (pttp) cc_final: 0.7335 (ptmm) REVERT: G 168 LYS cc_start: 0.7335 (tttm) cc_final: 0.6730 (ttmm) REVERT: G 186 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7334 (mt-10) REVERT: G 193 ILE cc_start: 0.8069 (mt) cc_final: 0.7856 (mt) REVERT: G 194 GLU cc_start: 0.7353 (tp30) cc_final: 0.7015 (tm-30) REVERT: G 205 ARG cc_start: 0.7291 (tpp80) cc_final: 0.6859 (ttm-80) REVERT: G 268 LYS cc_start: 0.7582 (mttt) cc_final: 0.7101 (mtmt) REVERT: G 273 ASP cc_start: 0.7047 (m-30) cc_final: 0.6760 (m-30) REVERT: G 281 LYS cc_start: 0.8038 (mtpp) cc_final: 0.7543 (mtpp) REVERT: G 308 ASP cc_start: 0.7072 (p0) cc_final: 0.5974 (p0) REVERT: G 311 CYS cc_start: 0.8370 (m) cc_final: 0.8026 (m) REVERT: G 320 GLU cc_start: 0.7005 (mt-10) cc_final: 0.6363 (mp0) REVERT: G 326 ILE cc_start: 0.8657 (mt) cc_final: 0.8339 (tt) REVERT: G 366 TYR cc_start: 0.8089 (m-80) cc_final: 0.7663 (m-80) REVERT: G 396 GLU cc_start: 0.7021 (tp30) cc_final: 0.6671 (tp30) REVERT: G 416 LEU cc_start: 0.8405 (tp) cc_final: 0.8148 (tt) REVERT: G 432 GLU cc_start: 0.7144 (tt0) cc_final: 0.6872 (tt0) REVERT: G 445 LYS cc_start: 0.8518 (mttm) cc_final: 0.8046 (mtpp) REVERT: H 19 ILE cc_start: 0.8710 (tt) cc_final: 0.8278 (tp) REVERT: H 37 LEU cc_start: 0.8680 (mt) cc_final: 0.8293 (mt) REVERT: H 38 GLU cc_start: 0.7715 (mm-30) cc_final: 0.7254 (mm-30) REVERT: H 41 GLN cc_start: 0.8009 (tp40) cc_final: 0.7450 (tm-30) REVERT: H 54 ARG cc_start: 0.7947 (ttt90) cc_final: 0.7172 (mtp180) REVERT: H 73 VAL cc_start: 0.7957 (t) cc_final: 0.7706 (p) REVERT: H 111 LEU cc_start: 0.8424 (mp) cc_final: 0.8187 (mp) REVERT: H 115 LYS cc_start: 0.7912 (mtmm) cc_final: 0.7610 (mtmm) REVERT: H 117 GLU cc_start: 0.7594 (tp30) cc_final: 0.7125 (tp30) REVERT: H 121 GLN cc_start: 0.7919 (mt0) cc_final: 0.7553 (mt0) REVERT: H 132 LYS cc_start: 0.8389 (ttmm) cc_final: 0.8069 (ttmm) REVERT: H 162 THR cc_start: 0.8655 (m) cc_final: 0.8240 (p) REVERT: H 167 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7284 (mt-10) REVERT: H 168 MET cc_start: 0.6846 (ttm) cc_final: 0.5119 (ttm) REVERT: H 184 LYS cc_start: 0.8215 (ttpt) cc_final: 0.7845 (ttpt) REVERT: H 192 VAL cc_start: 0.8123 (t) cc_final: 0.7854 (m) REVERT: H 197 LYS cc_start: 0.7792 (mtpt) cc_final: 0.7439 (mtpt) REVERT: H 204 LYS cc_start: 0.8483 (mtpt) cc_final: 0.8172 (mtpt) REVERT: H 231 GLU cc_start: 0.7242 (tt0) cc_final: 0.6577 (tp30) REVERT: H 233 GLN cc_start: 0.7531 (mt0) cc_final: 0.6780 (mt0) REVERT: H 246 GLU cc_start: 0.7327 (mt-10) cc_final: 0.7059 (mt-10) REVERT: H 271 GLU cc_start: 0.7626 (mp0) cc_final: 0.7197 (mm-30) REVERT: H 290 GLU cc_start: 0.6839 (tt0) cc_final: 0.6365 (tt0) REVERT: H 300 GLU cc_start: 0.7281 (mt-10) cc_final: 0.6905 (mt-10) REVERT: H 303 MET cc_start: 0.6804 (mmp) cc_final: 0.6477 (mmt) REVERT: H 307 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7175 (mm-30) REVERT: H 313 ASN cc_start: 0.7224 (m-40) cc_final: 0.6651 (m-40) REVERT: H 314 ARG cc_start: 0.6728 (mmt180) cc_final: 0.6124 (mmt180) REVERT: H 349 ASP cc_start: 0.6958 (p0) cc_final: 0.6566 (p0) REVERT: H 368 LYS cc_start: 0.8554 (ttmt) cc_final: 0.8096 (ttpp) REVERT: H 376 GLU cc_start: 0.7056 (tp30) cc_final: 0.6662 (tp30) REVERT: H 387 TYR cc_start: 0.8318 (m-80) cc_final: 0.8033 (m-80) REVERT: H 388 THR cc_start: 0.8236 (p) cc_final: 0.7973 (t) REVERT: H 393 ILE cc_start: 0.8279 (mt) cc_final: 0.7916 (mm) REVERT: H 404 GLN cc_start: 0.7014 (mm-40) cc_final: 0.6587 (mm110) REVERT: H 427 LYS cc_start: 0.8118 (mmtp) cc_final: 0.7756 (mmtp) REVERT: H 444 LYS cc_start: 0.8153 (mttp) cc_final: 0.7826 (tttp) REVERT: H 447 GLN cc_start: 0.7564 (tp40) cc_final: 0.7110 (tp-100) REVERT: I 21 VAL cc_start: 0.7954 (t) cc_final: 0.7586 (p) REVERT: I 22 LYS cc_start: 0.8589 (mmtt) cc_final: 0.8096 (mmmm) REVERT: I 28 GLU cc_start: 0.7343 (mp0) cc_final: 0.7047 (mp0) REVERT: I 52 ILE cc_start: 0.8226 (mm) cc_final: 0.7988 (mt) REVERT: I 60 LYS cc_start: 0.8242 (ptpt) cc_final: 0.7914 (ptpt) REVERT: I 83 ILE cc_start: 0.8160 (mt) cc_final: 0.7870 (mm) REVERT: I 113 MET cc_start: 0.6932 (mmm) cc_final: 0.6678 (mmm) REVERT: I 125 LYS cc_start: 0.8044 (ttpp) cc_final: 0.7764 (ttpp) REVERT: I 129 GLU cc_start: 0.7102 (mt-10) cc_final: 0.6358 (mt-10) REVERT: I 137 GLU cc_start: 0.6971 (tp30) cc_final: 0.6647 (tm-30) REVERT: I 158 ILE cc_start: 0.8461 (mm) cc_final: 0.7511 (mt) REVERT: I 170 LEU cc_start: 0.8469 (mt) cc_final: 0.8253 (mt) REVERT: I 177 PHE cc_start: 0.7846 (t80) cc_final: 0.7187 (t80) REVERT: I 178 GLU cc_start: 0.7130 (tp30) cc_final: 0.6709 (tp30) REVERT: I 181 GLN cc_start: 0.7705 (mt0) cc_final: 0.7478 (mt0) REVERT: I 185 VAL cc_start: 0.8660 (t) cc_final: 0.7771 (p) REVERT: I 186 GLU cc_start: 0.6913 (mm-30) cc_final: 0.6556 (mm-30) REVERT: I 189 ASP cc_start: 0.7218 (m-30) cc_final: 0.6976 (m-30) REVERT: I 201 LYS cc_start: 0.7176 (ttmt) cc_final: 0.6939 (tttt) REVERT: I 215 LEU cc_start: 0.8572 (tp) cc_final: 0.8350 (tp) REVERT: I 218 GLU cc_start: 0.6735 (tm-30) cc_final: 0.6126 (tm-30) REVERT: I 274 LYS cc_start: 0.7702 (tptt) cc_final: 0.7451 (tptm) REVERT: I 280 ASN cc_start: 0.8061 (m-40) cc_final: 0.7686 (m-40) REVERT: I 285 LYS cc_start: 0.8193 (tttp) cc_final: 0.7793 (ttmt) REVERT: I 313 THR cc_start: 0.7833 (m) cc_final: 0.7224 (p) REVERT: I 332 ASN cc_start: 0.7870 (p0) cc_final: 0.7642 (p0) REVERT: I 362 ARG cc_start: 0.7105 (ttp80) cc_final: 0.6891 (ttp80) REVERT: I 371 MET cc_start: 0.7944 (mtt) cc_final: 0.7618 (mtm) REVERT: I 376 LYS cc_start: 0.8209 (tptp) cc_final: 0.7917 (tptp) REVERT: I 388 GLU cc_start: 0.7719 (tp30) cc_final: 0.7484 (tp30) REVERT: I 392 ASN cc_start: 0.7804 (m-40) cc_final: 0.7485 (m-40) REVERT: I 432 GLU cc_start: 0.7337 (tt0) cc_final: 0.7051 (tp30) REVERT: I 441 LYS cc_start: 0.7968 (mttm) cc_final: 0.7389 (mtpp) REVERT: I 443 SER cc_start: 0.8194 (t) cc_final: 0.7923 (m) REVERT: J 43 SER cc_start: 0.8454 (t) cc_final: 0.8120 (m) REVERT: J 65 GLU cc_start: 0.6790 (tm-30) cc_final: 0.6426 (tm-30) REVERT: J 112 GLU cc_start: 0.6236 (tp30) cc_final: 0.5946 (tp30) REVERT: J 115 LYS cc_start: 0.7553 (mtmm) cc_final: 0.7226 (mtmt) REVERT: J 144 GLU cc_start: 0.7021 (tt0) cc_final: 0.6770 (tt0) REVERT: J 147 ILE cc_start: 0.7875 (mt) cc_final: 0.7519 (mm) REVERT: J 160 LYS cc_start: 0.7698 (mmtm) cc_final: 0.7092 (mmtm) REVERT: J 162 THR cc_start: 0.8767 (m) cc_final: 0.8206 (p) REVERT: J 171 ILE cc_start: 0.8352 (tt) cc_final: 0.8088 (tp) REVERT: J 178 MET cc_start: 0.8192 (tpp) cc_final: 0.7587 (tpp) REVERT: J 180 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7299 (tt0) REVERT: J 182 LEU cc_start: 0.8319 (mt) cc_final: 0.8070 (mt) REVERT: J 185 ASP cc_start: 0.7093 (t0) cc_final: 0.6802 (t0) REVERT: J 231 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6733 (mm-30) REVERT: J 237 GLU cc_start: 0.6947 (tm-30) cc_final: 0.6089 (tm-30) REVERT: J 248 ASP cc_start: 0.6662 (m-30) cc_final: 0.6295 (m-30) REVERT: J 251 ASN cc_start: 0.7725 (m-40) cc_final: 0.7208 (m110) REVERT: J 264 ASP cc_start: 0.6721 (m-30) cc_final: 0.6212 (m-30) REVERT: J 284 ARG cc_start: 0.7603 (ttp80) cc_final: 0.7376 (ttt180) REVERT: J 285 GLU cc_start: 0.7154 (mm-30) cc_final: 0.6914 (mm-30) REVERT: J 303 MET cc_start: 0.7703 (mmp) cc_final: 0.7333 (mmm) REVERT: J 306 ILE cc_start: 0.8062 (tp) cc_final: 0.7838 (tp) REVERT: J 348 ILE cc_start: 0.7792 (tp) cc_final: 0.7285 (tp) REVERT: J 352 ASP cc_start: 0.7599 (m-30) cc_final: 0.7044 (m-30) REVERT: J 358 SER cc_start: 0.8731 (m) cc_final: 0.8155 (p) REVERT: J 369 GLN cc_start: 0.7693 (tp-100) cc_final: 0.7172 (tp-100) REVERT: J 375 CYS cc_start: 0.8304 (m) cc_final: 0.7717 (m) REVERT: J 384 GLU cc_start: 0.7233 (mm-30) cc_final: 0.6959 (mm-30) REVERT: J 393 ILE cc_start: 0.8702 (mt) cc_final: 0.8341 (mm) REVERT: J 407 THR cc_start: 0.7921 (p) cc_final: 0.7618 (t) REVERT: J 438 ARG cc_start: 0.7909 (mtm180) cc_final: 0.7590 (mtp180) REVERT: J 441 GLN cc_start: 0.8259 (mm-40) cc_final: 0.7798 (mp10) REVERT: Q 34 ARG cc_start: 0.7894 (ptp90) cc_final: 0.7689 (ptp90) REVERT: Q 59 GLU cc_start: 0.7836 (tt0) cc_final: 0.7431 (tt0) REVERT: Q 85 HIS cc_start: 0.8216 (m170) cc_final: 0.7703 (m90) REVERT: S 32 ARG cc_start: 0.7815 (tmm-80) cc_final: 0.7565 (tmm-80) REVERT: S 36 LYS cc_start: 0.8192 (mmtm) cc_final: 0.7675 (mmtm) REVERT: S 74 LYS cc_start: 0.8744 (mtmt) cc_final: 0.8533 (mtmt) REVERT: S 87 VAL cc_start: 0.8865 (t) cc_final: 0.8636 (p) REVERT: T 57 LYS cc_start: 0.8069 (mmmt) cc_final: 0.7669 (mmmt) REVERT: T 68 ASP cc_start: 0.7321 (t0) cc_final: 0.7116 (t0) REVERT: T 76 GLU cc_start: 0.7171 (tp30) cc_final: 0.6807 (tp30) REVERT: T 78 SER cc_start: 0.8587 (p) cc_final: 0.8348 (p) REVERT: T 95 GLN cc_start: 0.8804 (tt0) cc_final: 0.8571 (tt0) REVERT: T 108 LYS cc_start: 0.8230 (mtmm) cc_final: 0.7810 (mtmm) REVERT: U 97 GLU cc_start: 0.7552 (mt-10) cc_final: 0.7147 (mt-10) REVERT: U 99 TYR cc_start: 0.8471 (t80) cc_final: 0.8098 (t80) REVERT: U 105 GLU cc_start: 0.7412 (tt0) cc_final: 0.7056 (tt0) REVERT: U 108 ASN cc_start: 0.8174 (t0) cc_final: 0.7937 (t0) REVERT: V 67 ARG cc_start: 0.7911 (ttm-80) cc_final: 0.7704 (ttm-80) REVERT: V 71 THR cc_start: 0.8783 (m) cc_final: 0.8554 (p) REVERT: W 52 ARG cc_start: 0.8208 (mtm-85) cc_final: 0.7923 (mtm-85) REVERT: W 69 ARG cc_start: 0.8607 (mtm-85) cc_final: 0.7929 (mtm-85) REVERT: W 73 GLU cc_start: 0.7374 (tm-30) cc_final: 0.7116 (tt0) REVERT: W 90 MET cc_start: 0.7526 (mmm) cc_final: 0.7273 (mmm) REVERT: W 126 LEU cc_start: 0.8353 (tp) cc_final: 0.8116 (tp) REVERT: X 27 GLN cc_start: 0.8654 (mm110) cc_final: 0.8256 (mm-40) REVERT: X 67 ARG cc_start: 0.8014 (ttp80) cc_final: 0.7551 (ptp-110) REVERT: X 78 ARG cc_start: 0.8045 (ttp-110) cc_final: 0.7434 (ttp80) outliers start: 119 outliers final: 87 residues processed: 1628 average time/residue: 0.3104 time to fit residues: 783.7547 Evaluate side-chains 1663 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 1574 time to evaluate : 1.519 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 683 GLU Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 722 ILE Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 959 GLU Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 1914 LEU Chi-restraints excluded: chain A residue 1967 ASP Chi-restraints excluded: chain A residue 2115 ILE Chi-restraints excluded: chain A residue 2155 ILE Chi-restraints excluded: chain A residue 2169 GLU Chi-restraints excluded: chain A residue 2183 LYS Chi-restraints excluded: chain C residue 185 LYS Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 308 GLU Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 368 GLU Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain C residue 387 HIS Chi-restraints excluded: chain C residue 391 GLU Chi-restraints excluded: chain C residue 392 GLU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain E residue 54 GLU Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 301 VAL Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 364 MET Chi-restraints excluded: chain F residue 20 GLU Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 246 GLU Chi-restraints excluded: chain F residue 258 LEU Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 437 SER Chi-restraints excluded: chain G residue 57 LYS Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 200 VAL Chi-restraints excluded: chain G residue 245 VAL Chi-restraints excluded: chain G residue 279 ILE Chi-restraints excluded: chain G residue 294 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 408 GLN Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 205 LEU Chi-restraints excluded: chain H residue 211 ARG Chi-restraints excluded: chain H residue 236 LYS Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 395 LEU Chi-restraints excluded: chain H residue 411 LEU Chi-restraints excluded: chain H residue 436 GLU Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain I residue 124 ILE Chi-restraints excluded: chain I residue 127 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 259 MET Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 391 LEU Chi-restraints excluded: chain J residue 37 LEU Chi-restraints excluded: chain J residue 46 MET Chi-restraints excluded: chain J residue 67 LYS Chi-restraints excluded: chain J residue 134 GLU Chi-restraints excluded: chain J residue 145 ILE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 335 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 413 CYS Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain T residue 84 ASN Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain X residue 25 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 381 optimal weight: 0.7980 chunk 149 optimal weight: 5.9990 chunk 475 optimal weight: 5.9990 chunk 20 optimal weight: 0.9990 chunk 394 optimal weight: 0.3980 chunk 349 optimal weight: 1.9990 chunk 3 optimal weight: 0.9980 chunk 140 optimal weight: 1.9990 chunk 343 optimal weight: 0.9990 chunk 374 optimal weight: 0.9990 chunk 187 optimal weight: 0.9990 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A1896 GLN A2007 GLN A2182 GLN ** C 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 91 GLN F 49 GLN ** F 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN F 275 GLN ** F 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 146 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.109467 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3139 r_free = 0.3139 target = 0.093092 restraints weight = 75710.124| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 51)----------------| | r_work = 0.3190 r_free = 0.3190 target = 0.096163 restraints weight = 33873.393| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3222 r_free = 0.3222 target = 0.098105 restraints weight = 18731.975| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 58)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.099346 restraints weight = 12103.317| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 49)----------------| | r_work = 0.3256 r_free = 0.3256 target = 0.100141 restraints weight = 8897.979| |-----------------------------------------------------------------------------| r_work (final): 0.3244 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7512 moved from start: 0.3302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 43177 Z= 0.160 Angle : 0.623 11.327 59256 Z= 0.324 Chirality : 0.044 0.292 6751 Planarity : 0.005 0.072 6807 Dihedral : 20.400 177.854 7709 Min Nonbonded Distance : 1.906 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.10 % Favored : 97.90 % Rotamer: Outliers : 2.52 % Allowed : 22.22 % Favored : 75.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.18 (0.12), residues: 4663 helix: 1.61 (0.11), residues: 2323 sheet: -0.26 (0.19), residues: 688 loop : 0.20 (0.15), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG A 828 TYR 0.039 0.002 TYR V 88 PHE 0.023 0.001 PHE R 65 TRP 0.040 0.002 TRP A 667 HIS 0.006 0.001 HIS I 316 Details of bonding type rmsd/Z covalent geometry : bond 0.00333 / 0.16 (43169) covalent geometry : angle 0.62199 / 0.32 (59247) hydrogen bonds : bond 0.04048 / 2.71 ( 2065) hydrogen bonds : angle 4.03044 / 2.92 ( 5700) metal coordination : bond 0.01236 / 0.44 ( 8) metal coordination : angle 2.65139 / 1.48 ( 9) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1693 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 1591 time to evaluate : 1.581 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 619 ARG cc_start: 0.7069 (mtt180) cc_final: 0.6725 (mtt180) REVERT: A 634 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7487 (mm-30) REVERT: A 649 LYS cc_start: 0.7928 (mtmm) cc_final: 0.7581 (mtmm) REVERT: A 683 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7431 (tm-30) REVERT: A 694 LYS cc_start: 0.8040 (mttt) cc_final: 0.6493 (mtmm) REVERT: A 703 LYS cc_start: 0.8643 (mtpp) cc_final: 0.8256 (mtpp) REVERT: A 719 HIS cc_start: 0.6839 (m90) cc_final: 0.6209 (m-70) REVERT: A 726 LYS cc_start: 0.8742 (mmmm) cc_final: 0.8354 (tppp) REVERT: A 738 LYS cc_start: 0.8257 (mtpt) cc_final: 0.7945 (mmpt) REVERT: A 741 ARG cc_start: 0.7179 (mtp85) cc_final: 0.6881 (mtp85) REVERT: A 751 ILE cc_start: 0.8332 (tt) cc_final: 0.8110 (tt) REVERT: A 781 SER cc_start: 0.8233 (t) cc_final: 0.7824 (p) REVERT: A 805 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7617 (mm-30) REVERT: A 823 GLU cc_start: 0.6973 (tm-30) cc_final: 0.6404 (tp30) REVERT: A 827 LYS cc_start: 0.8678 (mtpt) cc_final: 0.7944 (mtpt) REVERT: A 842 LYS cc_start: 0.8366 (mtmm) cc_final: 0.8059 (mtmm) REVERT: A 846 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7057 (tp30) REVERT: A 849 MET cc_start: 0.7439 (tpp) cc_final: 0.7115 (tpp) REVERT: A 939 GLN cc_start: 0.7648 (mm-40) cc_final: 0.7417 (mm110) REVERT: A 947 ASP cc_start: 0.7330 (t0) cc_final: 0.7036 (t0) REVERT: A 958 TYR cc_start: 0.7571 (t80) cc_final: 0.6339 (t80) REVERT: A 964 LEU cc_start: 0.8519 (mt) cc_final: 0.8147 (tp) REVERT: A 966 ARG cc_start: 0.6750 (mtp85) cc_final: 0.6538 (mtp85) REVERT: A 972 ARG cc_start: 0.6759 (ttp80) cc_final: 0.6288 (ttp80) REVERT: A 976 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7088 (mt-10) REVERT: A 992 MET cc_start: 0.2854 (tpp) cc_final: 0.2478 (mmm) REVERT: A 1893 ARG cc_start: 0.7396 (mtt180) cc_final: 0.7151 (tpp80) REVERT: A 1897 ARG cc_start: 0.7364 (ttt-90) cc_final: 0.7052 (ttt-90) REVERT: A 1906 GLN cc_start: 0.8187 (mm110) cc_final: 0.7779 (mm110) REVERT: A 1907 LEU cc_start: 0.8017 (mt) cc_final: 0.7667 (mm) REVERT: A 1949 TRP cc_start: 0.8172 (m100) cc_final: 0.7087 (m100) REVERT: A 1961 PHE cc_start: 0.7801 (m-80) cc_final: 0.7555 (m-80) REVERT: A 1979 VAL cc_start: 0.8597 (t) cc_final: 0.8158 (m) REVERT: A 2023 ARG cc_start: 0.7365 (mmm160) cc_final: 0.6806 (mmm160) REVERT: A 2062 VAL cc_start: 0.8386 (t) cc_final: 0.8055 (p) REVERT: A 2073 ASP cc_start: 0.7715 (m-30) cc_final: 0.7414 (m-30) REVERT: A 2076 GLU cc_start: 0.6970 (mt-10) cc_final: 0.5765 (mt-10) REVERT: A 2086 TYR cc_start: 0.7258 (p90) cc_final: 0.6741 (p90) REVERT: A 2103 GLU cc_start: 0.7641 (pp20) cc_final: 0.7272 (pp20) REVERT: A 2109 LYS cc_start: 0.8235 (mmtp) cc_final: 0.8001 (mmtp) REVERT: A 2144 MET cc_start: 0.7724 (mmt) cc_final: 0.7324 (mmm) REVERT: A 2150 ASP cc_start: 0.7018 (m-30) cc_final: 0.6577 (m-30) REVERT: A 2168 SER cc_start: 0.8654 (m) cc_final: 0.7493 (p) REVERT: A 2174 GLU cc_start: 0.7738 (mt-10) cc_final: 0.7306 (mm-30) REVERT: A 2182 GLN cc_start: 0.7781 (mt0) cc_final: 0.7335 (mt0) REVERT: B 185 ARG cc_start: 0.7846 (mmt-90) cc_final: 0.7612 (mmt-90) REVERT: B 192 ARG cc_start: 0.7925 (mtp180) cc_final: 0.7588 (ttp80) REVERT: B 265 PHE cc_start: 0.7958 (m-10) cc_final: 0.7646 (m-80) REVERT: B 275 GLU cc_start: 0.7631 (tp30) cc_final: 0.7263 (tp30) REVERT: C 7 ASP cc_start: 0.6099 (t0) cc_final: 0.5751 (t0) REVERT: C 23 SER cc_start: 0.7605 (m) cc_final: 0.7232 (p) REVERT: C 38 LYS cc_start: 0.7948 (tttt) cc_final: 0.7622 (tttt) REVERT: C 76 ASP cc_start: 0.7716 (m-30) cc_final: 0.7417 (m-30) REVERT: C 81 LYS cc_start: 0.7993 (tppp) cc_final: 0.7207 (tppp) REVERT: C 82 GLU cc_start: 0.7430 (tp30) cc_final: 0.7118 (tp30) REVERT: C 84 TYR cc_start: 0.7407 (m-80) cc_final: 0.7122 (m-10) REVERT: C 106 GLN cc_start: 0.8626 (mt0) cc_final: 0.8001 (mt0) REVERT: C 166 LYS cc_start: 0.5866 (mmtt) cc_final: 0.5540 (mptt) REVERT: C 168 GLU cc_start: 0.7549 (mm-30) cc_final: 0.7297 (mm-30) REVERT: C 172 ARG cc_start: 0.8054 (ttp-110) cc_final: 0.7637 (ttp-170) REVERT: C 185 LYS cc_start: 0.8045 (OUTLIER) cc_final: 0.7672 (mtmm) REVERT: C 186 GLU cc_start: 0.7284 (mt-10) cc_final: 0.7063 (mt-10) REVERT: C 204 GLN cc_start: 0.7919 (tp40) cc_final: 0.7611 (tp40) REVERT: C 215 ASP cc_start: 0.6464 (t0) cc_final: 0.5430 (t0) REVERT: C 217 TYR cc_start: 0.7819 (m-80) cc_final: 0.7059 (m-10) REVERT: C 218 ARG cc_start: 0.6551 (ttp80) cc_final: 0.6038 (ttp80) REVERT: C 221 ASP cc_start: 0.7759 (m-30) cc_final: 0.7417 (m-30) REVERT: C 226 LYS cc_start: 0.7777 (mptt) cc_final: 0.7405 (mptt) REVERT: C 230 ASN cc_start: 0.8039 (t0) cc_final: 0.7770 (t0) REVERT: C 246 LYS cc_start: 0.8055 (mmmt) cc_final: 0.7315 (mmmt) REVERT: C 248 PHE cc_start: 0.8575 (p90) cc_final: 0.8045 (p90) REVERT: C 279 GLU cc_start: 0.7255 (tp30) cc_final: 0.7005 (tp30) REVERT: C 370 ASP cc_start: 0.7836 (t0) cc_final: 0.7619 (t0) REVERT: C 372 PHE cc_start: 0.8064 (t80) cc_final: 0.7715 (t80) REVERT: C 393 LYS cc_start: 0.8136 (mttt) cc_final: 0.7822 (mtpp) REVERT: D 30 ARG cc_start: 0.7340 (ttm170) cc_final: 0.7087 (ttm170) REVERT: E 21 VAL cc_start: 0.8295 (t) cc_final: 0.8025 (p) REVERT: E 43 GLU cc_start: 0.7090 (mp0) cc_final: 0.6835 (mp0) REVERT: E 81 LEU cc_start: 0.8273 (mt) cc_final: 0.8003 (mm) REVERT: E 85 GLN cc_start: 0.8285 (mm-40) cc_final: 0.7866 (mm-40) REVERT: E 86 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7458 (mm-30) REVERT: E 100 GLU cc_start: 0.7205 (mt-10) cc_final: 0.6964 (mt-10) REVERT: E 105 GLU cc_start: 0.7436 (mt-10) cc_final: 0.7053 (mt-10) REVERT: E 107 LYS cc_start: 0.7546 (ptpt) cc_final: 0.7181 (pttt) REVERT: E 110 GLU cc_start: 0.7233 (tp30) cc_final: 0.6817 (tp30) REVERT: E 118 ARG cc_start: 0.6899 (mtp85) cc_final: 0.6668 (mtp85) REVERT: E 127 THR cc_start: 0.8281 (m) cc_final: 0.7817 (p) REVERT: E 134 GLU cc_start: 0.7168 (tt0) cc_final: 0.6668 (tt0) REVERT: E 162 LYS cc_start: 0.8362 (ptmt) cc_final: 0.8011 (ptmt) REVERT: E 168 LYS cc_start: 0.8139 (ttmt) cc_final: 0.7752 (ttmm) REVERT: E 175 SER cc_start: 0.8589 (m) cc_final: 0.8370 (p) REVERT: E 181 GLN cc_start: 0.7366 (mt0) cc_final: 0.6985 (mp10) REVERT: E 182 LYS cc_start: 0.8069 (mtmt) cc_final: 0.7726 (mtmt) REVERT: E 185 VAL cc_start: 0.8165 (t) cc_final: 0.7884 (m) REVERT: E 227 ASP cc_start: 0.6907 (t0) cc_final: 0.6698 (t0) REVERT: E 260 MET cc_start: 0.7785 (mmp) cc_final: 0.7556 (mmp) REVERT: E 267 LYS cc_start: 0.7581 (mttp) cc_final: 0.7335 (mttp) REVERT: E 268 LYS cc_start: 0.7892 (mttt) cc_final: 0.7607 (mtmt) REVERT: E 302 ASP cc_start: 0.6692 (t0) cc_final: 0.6374 (t0) REVERT: E 320 GLU cc_start: 0.7448 (mt-10) cc_final: 0.7027 (mt-10) REVERT: E 327 VAL cc_start: 0.8321 (t) cc_final: 0.7919 (p) REVERT: E 339 ARG cc_start: 0.8148 (mmm160) cc_final: 0.7696 (mtp85) REVERT: E 372 LYS cc_start: 0.8420 (mtpt) cc_final: 0.8156 (ttpp) REVERT: E 442 SER cc_start: 0.7747 (m) cc_final: 0.7468 (p) REVERT: E 445 LYS cc_start: 0.8131 (mmtp) cc_final: 0.7795 (mmtp) REVERT: E 446 ILE cc_start: 0.8245 (mt) cc_final: 0.7864 (tp) REVERT: F 29 ARG cc_start: 0.7533 (mpt-90) cc_final: 0.7290 (mpt-90) REVERT: F 38 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7343 (mm-30) REVERT: F 59 VAL cc_start: 0.7661 (m) cc_final: 0.7306 (p) REVERT: F 123 PHE cc_start: 0.7902 (m-10) cc_final: 0.7609 (m-80) REVERT: F 139 GLU cc_start: 0.6875 (tt0) cc_final: 0.6480 (tt0) REVERT: F 144 GLU cc_start: 0.7122 (tt0) cc_final: 0.6889 (tp30) REVERT: F 147 ILE cc_start: 0.7950 (mt) cc_final: 0.7585 (tt) REVERT: F 162 THR cc_start: 0.8545 (m) cc_final: 0.8051 (p) REVERT: F 192 VAL cc_start: 0.8484 (t) cc_final: 0.8123 (p) REVERT: F 196 ASP cc_start: 0.7116 (t0) cc_final: 0.6702 (p0) REVERT: F 197 LYS cc_start: 0.8061 (mtpt) cc_final: 0.7610 (mmtp) REVERT: F 234 LYS cc_start: 0.7947 (mttt) cc_final: 0.7540 (mttt) REVERT: F 279 LYS cc_start: 0.8147 (tppp) cc_final: 0.7904 (tptm) REVERT: F 288 LYS cc_start: 0.8072 (tttt) cc_final: 0.7790 (tttp) REVERT: F 300 GLU cc_start: 0.7292 (mm-30) cc_final: 0.6572 (mm-30) REVERT: F 306 ILE cc_start: 0.8179 (tp) cc_final: 0.7884 (tt) REVERT: F 326 MET cc_start: 0.7780 (mtm) cc_final: 0.7391 (mtp) REVERT: F 341 GLN cc_start: 0.7929 (mm-40) cc_final: 0.7235 (mm-40) REVERT: F 377 GLU cc_start: 0.6800 (tp30) cc_final: 0.6497 (tt0) REVERT: F 392 ARG cc_start: 0.7045 (ttp80) cc_final: 0.6659 (ttp80) REVERT: F 396 GLU cc_start: 0.7077 (mt-10) cc_final: 0.6699 (mt-10) REVERT: F 411 LEU cc_start: 0.8109 (mt) cc_final: 0.7877 (mm) REVERT: F 416 ARG cc_start: 0.8140 (ptt90) cc_final: 0.7492 (ptt-90) REVERT: F 417 LYS cc_start: 0.8417 (mttm) cc_final: 0.8213 (mttm) REVERT: F 426 ILE cc_start: 0.8336 (mt) cc_final: 0.8117 (mm) REVERT: F 444 LYS cc_start: 0.8468 (mmtp) cc_final: 0.8071 (mmtp) REVERT: F 445 GLU cc_start: 0.7251 (mm-30) cc_final: 0.6684 (mm-30) REVERT: F 452 PHE cc_start: 0.7311 (m-80) cc_final: 0.7111 (m-10) REVERT: G 46 ARG cc_start: 0.7885 (ttp-110) cc_final: 0.7322 (mtp85) REVERT: G 61 MET cc_start: 0.7793 (mmm) cc_final: 0.7542 (mmm) REVERT: G 100 GLU cc_start: 0.7267 (mp0) cc_final: 0.6885 (mp0) REVERT: G 105 GLU cc_start: 0.7327 (mt-10) cc_final: 0.6894 (mt-10) REVERT: G 113 MET cc_start: 0.7636 (tpt) cc_final: 0.7211 (tpp) REVERT: G 116 PHE cc_start: 0.8172 (m-80) cc_final: 0.7789 (m-80) REVERT: G 123 ARG cc_start: 0.7172 (ttm170) cc_final: 0.6946 (ttm170) REVERT: G 125 LYS cc_start: 0.8218 (mtmt) cc_final: 0.7543 (mmmm) REVERT: G 128 LYS cc_start: 0.8425 (tttt) cc_final: 0.7466 (tppt) REVERT: G 134 GLU cc_start: 0.7772 (tt0) cc_final: 0.7180 (tm-30) REVERT: G 137 GLU cc_start: 0.7225 (tt0) cc_final: 0.6438 (tm-30) REVERT: G 152 LYS cc_start: 0.7002 (mttm) cc_final: 0.6597 (mttm) REVERT: G 157 VAL cc_start: 0.7736 (t) cc_final: 0.7451 (p) REVERT: G 158 ILE cc_start: 0.8486 (mt) cc_final: 0.7653 (mp) REVERT: G 165 LYS cc_start: 0.7792 (pttp) cc_final: 0.7344 (ptmm) REVERT: G 168 LYS cc_start: 0.7337 (tttm) cc_final: 0.6736 (ttmm) REVERT: G 186 GLU cc_start: 0.7596 (mt-10) cc_final: 0.7192 (mt-10) REVERT: G 193 ILE cc_start: 0.8070 (mt) cc_final: 0.7832 (mt) REVERT: G 194 GLU cc_start: 0.7412 (tp30) cc_final: 0.7161 (tp30) REVERT: G 205 ARG cc_start: 0.7234 (tpp80) cc_final: 0.6437 (ttm-80) REVERT: G 221 VAL cc_start: 0.8579 (m) cc_final: 0.8177 (p) REVERT: G 268 LYS cc_start: 0.7591 (mttt) cc_final: 0.7104 (mtmt) REVERT: G 273 ASP cc_start: 0.7082 (m-30) cc_final: 0.6774 (m-30) REVERT: G 281 LYS cc_start: 0.8029 (mtpp) cc_final: 0.7710 (mtpp) REVERT: G 308 ASP cc_start: 0.7072 (p0) cc_final: 0.5896 (p0) REVERT: G 311 CYS cc_start: 0.8370 (m) cc_final: 0.8031 (m) REVERT: G 320 GLU cc_start: 0.7007 (mt-10) cc_final: 0.6377 (mp0) REVERT: G 326 ILE cc_start: 0.8732 (mt) cc_final: 0.8357 (tt) REVERT: G 366 TYR cc_start: 0.8098 (m-80) cc_final: 0.7677 (m-80) REVERT: G 396 GLU cc_start: 0.7048 (tp30) cc_final: 0.6686 (tp30) REVERT: G 416 LEU cc_start: 0.8412 (tp) cc_final: 0.8158 (tt) REVERT: G 432 GLU cc_start: 0.7151 (tt0) cc_final: 0.6882 (tt0) REVERT: G 445 LYS cc_start: 0.8525 (mttm) cc_final: 0.8055 (mtpp) REVERT: H 19 ILE cc_start: 0.8715 (tt) cc_final: 0.8248 (tp) REVERT: H 37 LEU cc_start: 0.8725 (mt) cc_final: 0.8336 (mt) REVERT: H 38 GLU cc_start: 0.7724 (mm-30) cc_final: 0.7256 (mm-30) REVERT: H 41 GLN cc_start: 0.8076 (tp40) cc_final: 0.7514 (tm-30) REVERT: H 54 ARG cc_start: 0.7947 (ttt90) cc_final: 0.7122 (mtp180) REVERT: H 111 LEU cc_start: 0.8419 (mp) cc_final: 0.8182 (mp) REVERT: H 115 LYS cc_start: 0.7917 (mtmm) cc_final: 0.7622 (mtmm) REVERT: H 117 GLU cc_start: 0.7600 (tp30) cc_final: 0.7133 (tp30) REVERT: H 121 GLN cc_start: 0.7879 (mt0) cc_final: 0.7499 (mt0) REVERT: H 132 LYS cc_start: 0.8389 (ttmm) cc_final: 0.8058 (ttmm) REVERT: H 133 GLU cc_start: 0.6975 (tp30) cc_final: 0.6768 (tp30) REVERT: H 162 THR cc_start: 0.8658 (m) cc_final: 0.8245 (p) REVERT: H 167 GLU cc_start: 0.7593 (mt-10) cc_final: 0.7263 (mt-10) REVERT: H 168 MET cc_start: 0.6795 (ttm) cc_final: 0.5045 (ttm) REVERT: H 184 LYS cc_start: 0.8220 (ttpt) cc_final: 0.7842 (ttpt) REVERT: H 192 VAL cc_start: 0.8133 (t) cc_final: 0.7862 (m) REVERT: H 197 LYS cc_start: 0.7776 (mtpt) cc_final: 0.7442 (mtpt) REVERT: H 204 LYS cc_start: 0.8516 (mtpt) cc_final: 0.8214 (mtpt) REVERT: H 231 GLU cc_start: 0.7249 (tt0) cc_final: 0.6614 (tp30) REVERT: H 233 GLN cc_start: 0.7544 (mt0) cc_final: 0.6798 (mt0) REVERT: H 246 GLU cc_start: 0.7342 (mt-10) cc_final: 0.7076 (mt-10) REVERT: H 271 GLU cc_start: 0.7647 (mp0) cc_final: 0.7214 (mm-30) REVERT: H 290 GLU cc_start: 0.6855 (tt0) cc_final: 0.6378 (tt0) REVERT: H 300 GLU cc_start: 0.7252 (mt-10) cc_final: 0.6885 (mt-10) REVERT: H 303 MET cc_start: 0.6815 (mmp) cc_final: 0.6496 (mmt) REVERT: H 307 GLU cc_start: 0.7679 (mm-30) cc_final: 0.7197 (mm-30) REVERT: H 313 ASN cc_start: 0.7240 (m-40) cc_final: 0.6627 (m-40) REVERT: H 314 ARG cc_start: 0.6828 (mmt180) cc_final: 0.6202 (mmt180) REVERT: H 329 ASN cc_start: 0.6954 (p0) cc_final: 0.6431 (p0) REVERT: H 349 ASP cc_start: 0.6933 (p0) cc_final: 0.6553 (p0) REVERT: H 368 LYS cc_start: 0.8554 (ttmt) cc_final: 0.8076 (ttpp) REVERT: H 376 GLU cc_start: 0.7081 (tp30) cc_final: 0.6712 (tp30) REVERT: H 388 THR cc_start: 0.8235 (p) cc_final: 0.7973 (t) REVERT: H 393 ILE cc_start: 0.8288 (mt) cc_final: 0.7932 (mm) REVERT: H 404 GLN cc_start: 0.7001 (mm-40) cc_final: 0.6596 (mm110) REVERT: H 427 LYS cc_start: 0.8111 (mmtp) cc_final: 0.7755 (mmtp) REVERT: H 444 LYS cc_start: 0.8138 (mttp) cc_final: 0.7803 (tttp) REVERT: H 447 GLN cc_start: 0.7619 (tp40) cc_final: 0.7161 (tp-100) REVERT: I 21 VAL cc_start: 0.8006 (t) cc_final: 0.7616 (p) REVERT: I 22 LYS cc_start: 0.8591 (mmtt) cc_final: 0.8097 (mmmm) REVERT: I 28 GLU cc_start: 0.7357 (mp0) cc_final: 0.7075 (mp0) REVERT: I 52 ILE cc_start: 0.8218 (mm) cc_final: 0.7984 (mt) REVERT: I 60 LYS cc_start: 0.8183 (ptpt) cc_final: 0.7870 (ptpt) REVERT: I 83 ILE cc_start: 0.8076 (mt) cc_final: 0.7794 (mm) REVERT: I 113 MET cc_start: 0.6956 (mmm) cc_final: 0.6687 (mmm) REVERT: I 125 LYS cc_start: 0.8044 (ttpp) cc_final: 0.7750 (ttpp) REVERT: I 129 GLU cc_start: 0.6934 (mt-10) cc_final: 0.6281 (mt-10) REVERT: I 137 GLU cc_start: 0.6933 (tp30) cc_final: 0.6680 (tm-30) REVERT: I 158 ILE cc_start: 0.8464 (mm) cc_final: 0.7517 (mt) REVERT: I 170 LEU cc_start: 0.8472 (mt) cc_final: 0.8268 (mt) REVERT: I 177 PHE cc_start: 0.7878 (t80) cc_final: 0.7142 (t80) REVERT: I 178 GLU cc_start: 0.7160 (tp30) cc_final: 0.6718 (tp30) REVERT: I 181 GLN cc_start: 0.7698 (mt0) cc_final: 0.7474 (mt0) REVERT: I 185 VAL cc_start: 0.8673 (t) cc_final: 0.7760 (p) REVERT: I 186 GLU cc_start: 0.6924 (mm-30) cc_final: 0.6505 (mm-30) REVERT: I 189 ASP cc_start: 0.7224 (m-30) cc_final: 0.6955 (m-30) REVERT: I 201 LYS cc_start: 0.7194 (ttmt) cc_final: 0.6804 (tttt) REVERT: I 215 LEU cc_start: 0.8574 (tp) cc_final: 0.8320 (tp) REVERT: I 218 GLU cc_start: 0.6725 (tm-30) cc_final: 0.6102 (tm-30) REVERT: I 274 LYS cc_start: 0.7663 (tptt) cc_final: 0.7397 (tptm) REVERT: I 280 ASN cc_start: 0.8042 (m-40) cc_final: 0.7504 (m-40) REVERT: I 285 LYS cc_start: 0.8205 (tttp) cc_final: 0.7901 (ttmm) REVERT: I 303 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6997 (mm-30) REVERT: I 313 THR cc_start: 0.7831 (m) cc_final: 0.7253 (p) REVERT: I 332 ASN cc_start: 0.7929 (p0) cc_final: 0.7642 (p0) REVERT: I 362 ARG cc_start: 0.7064 (ttp80) cc_final: 0.6814 (ttp80) REVERT: I 371 MET cc_start: 0.7933 (mtt) cc_final: 0.7585 (mtm) REVERT: I 376 LYS cc_start: 0.8220 (tptp) cc_final: 0.7921 (tptp) REVERT: I 388 GLU cc_start: 0.7704 (tp30) cc_final: 0.7299 (tp30) REVERT: I 392 ASN cc_start: 0.7808 (m-40) cc_final: 0.7306 (m-40) REVERT: I 432 GLU cc_start: 0.7315 (tt0) cc_final: 0.7045 (tp30) REVERT: I 441 LYS cc_start: 0.7985 (mttm) cc_final: 0.7378 (mtpp) REVERT: I 443 SER cc_start: 0.8197 (t) cc_final: 0.7925 (m) REVERT: J 43 SER cc_start: 0.8452 (t) cc_final: 0.8106 (m) REVERT: J 65 GLU cc_start: 0.6794 (tm-30) cc_final: 0.6461 (tm-30) REVERT: J 112 GLU cc_start: 0.6234 (tp30) cc_final: 0.6028 (tp30) REVERT: J 115 LYS cc_start: 0.7564 (mtmm) cc_final: 0.7191 (mtmt) REVERT: J 147 ILE cc_start: 0.7854 (mt) cc_final: 0.7617 (mm) REVERT: J 160 LYS cc_start: 0.7720 (mmtm) cc_final: 0.7071 (mmtm) REVERT: J 162 THR cc_start: 0.8753 (m) cc_final: 0.8222 (p) REVERT: J 171 ILE cc_start: 0.8358 (tt) cc_final: 0.8103 (tp) REVERT: J 178 MET cc_start: 0.8205 (tpp) cc_final: 0.7582 (tpp) REVERT: J 180 GLU cc_start: 0.7524 (mt-10) cc_final: 0.7302 (tt0) REVERT: J 182 LEU cc_start: 0.8318 (mt) cc_final: 0.8057 (mt) REVERT: J 185 ASP cc_start: 0.7077 (t0) cc_final: 0.6787 (t0) REVERT: J 231 GLU cc_start: 0.7077 (mm-30) cc_final: 0.6776 (mm-30) REVERT: J 237 GLU cc_start: 0.6944 (tm-30) cc_final: 0.6140 (tm-30) REVERT: J 248 ASP cc_start: 0.6687 (m-30) cc_final: 0.6384 (m-30) REVERT: J 251 ASN cc_start: 0.7729 (m-40) cc_final: 0.7199 (m110) REVERT: J 264 ASP cc_start: 0.6724 (m-30) cc_final: 0.6234 (m-30) REVERT: J 284 ARG cc_start: 0.7579 (ttp80) cc_final: 0.7284 (ttt180) REVERT: J 285 GLU cc_start: 0.7153 (mm-30) cc_final: 0.6695 (mm-30) REVERT: J 303 MET cc_start: 0.7723 (mmp) cc_final: 0.7487 (mmm) REVERT: J 306 ILE cc_start: 0.8077 (tp) cc_final: 0.7858 (tp) REVERT: J 348 ILE cc_start: 0.7800 (tp) cc_final: 0.7306 (tp) REVERT: J 352 ASP cc_start: 0.7610 (m-30) cc_final: 0.7065 (m-30) REVERT: J 358 SER cc_start: 0.8713 (m) cc_final: 0.8135 (p) REVERT: J 369 GLN cc_start: 0.7696 (tp-100) cc_final: 0.7408 (tp-100) REVERT: J 375 CYS cc_start: 0.8296 (m) cc_final: 0.7819 (m) REVERT: J 384 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6989 (mm-30) REVERT: J 393 ILE cc_start: 0.8686 (mt) cc_final: 0.8313 (mm) REVERT: J 407 THR cc_start: 0.7915 (p) cc_final: 0.7642 (t) REVERT: J 438 ARG cc_start: 0.7916 (mtm180) cc_final: 0.7600 (mtp180) REVERT: J 441 GLN cc_start: 0.8262 (mm-40) cc_final: 0.7778 (mp10) REVERT: Q 59 GLU cc_start: 0.7797 (tt0) cc_final: 0.7350 (tt0) REVERT: Q 85 HIS cc_start: 0.8211 (m170) cc_final: 0.7692 (m90) REVERT: R 62 MET cc_start: 0.7709 (mmm) cc_final: 0.7283 (mmm) REVERT: S 32 ARG cc_start: 0.7807 (tmm-80) cc_final: 0.7540 (tmm-80) REVERT: S 36 LYS cc_start: 0.8203 (mmtm) cc_final: 0.7748 (mmtm) REVERT: S 74 LYS cc_start: 0.8749 (mtmt) cc_final: 0.8511 (mtmt) REVERT: S 87 VAL cc_start: 0.8865 (t) cc_final: 0.8635 (p) REVERT: T 57 LYS cc_start: 0.8074 (mmmt) cc_final: 0.7684 (mmmt) REVERT: T 68 ASP cc_start: 0.7408 (t0) cc_final: 0.7181 (t0) REVERT: T 76 GLU cc_start: 0.7164 (tp30) cc_final: 0.6816 (tp30) REVERT: T 78 SER cc_start: 0.8621 (p) cc_final: 0.8341 (p) REVERT: T 108 LYS cc_start: 0.8223 (mtmm) cc_final: 0.7803 (mtmm) REVERT: U 97 GLU cc_start: 0.7588 (mt-10) cc_final: 0.7186 (mt-10) REVERT: U 99 TYR cc_start: 0.8503 (t80) cc_final: 0.8143 (t80) REVERT: U 105 GLU cc_start: 0.7416 (tt0) cc_final: 0.7065 (tt0) REVERT: V 67 ARG cc_start: 0.7896 (ttm-80) cc_final: 0.7671 (ttm-80) REVERT: V 68 ASP cc_start: 0.7651 (m-30) cc_final: 0.7149 (m-30) REVERT: V 71 THR cc_start: 0.8762 (m) cc_final: 0.8527 (p) REVERT: W 52 ARG cc_start: 0.8196 (mtm-85) cc_final: 0.7931 (mtm-85) REVERT: W 69 ARG cc_start: 0.8586 (mtm-85) cc_final: 0.7988 (mtm-85) REVERT: W 90 MET cc_start: 0.7559 (mmm) cc_final: 0.7305 (mmm) REVERT: W 126 LEU cc_start: 0.8361 (tp) cc_final: 0.8123 (tp) REVERT: X 27 GLN cc_start: 0.8679 (mm110) cc_final: 0.8236 (mm-40) REVERT: X 67 ARG cc_start: 0.8025 (ttp80) cc_final: 0.7537 (ptp-110) REVERT: X 78 ARG cc_start: 0.8060 (ttp-110) cc_final: 0.7507 (ttp80) REVERT: X 84 MET cc_start: 0.8078 (mmm) cc_final: 0.7816 (mmm) REVERT: X 96 THR cc_start: 0.8881 (OUTLIER) cc_final: 0.8562 (t) outliers start: 102 outliers final: 83 residues processed: 1624 average time/residue: 0.3044 time to fit residues: 768.1643 Evaluate side-chains 1654 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 1568 time to evaluate : 1.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 683 GLU Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 722 ILE Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 818 SER Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 959 GLU Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 1914 LEU Chi-restraints excluded: chain A residue 2014 LEU Chi-restraints excluded: chain A residue 2115 ILE Chi-restraints excluded: chain A residue 2155 ILE Chi-restraints excluded: chain A residue 2169 GLU Chi-restraints excluded: chain C residue 185 LYS Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain C residue 392 GLU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 263 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 301 VAL Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 356 ASP Chi-restraints excluded: chain E residue 364 MET Chi-restraints excluded: chain F residue 20 GLU Chi-restraints excluded: chain F residue 49 GLN Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 246 GLU Chi-restraints excluded: chain F residue 258 LEU Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 437 SER Chi-restraints excluded: chain G residue 114 GLU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 200 VAL Chi-restraints excluded: chain G residue 279 ILE Chi-restraints excluded: chain G residue 294 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 408 GLN Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 205 LEU Chi-restraints excluded: chain H residue 211 ARG Chi-restraints excluded: chain H residue 236 LYS Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 395 LEU Chi-restraints excluded: chain H residue 411 LEU Chi-restraints excluded: chain H residue 436 GLU Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain I residue 124 ILE Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 259 MET Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 391 LEU Chi-restraints excluded: chain J residue 37 LEU Chi-restraints excluded: chain J residue 46 MET Chi-restraints excluded: chain J residue 67 LYS Chi-restraints excluded: chain J residue 134 GLU Chi-restraints excluded: chain J residue 145 ILE Chi-restraints excluded: chain J residue 195 ILE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 335 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain S residue 54 VAL Chi-restraints excluded: chain T residue 84 ASN Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain X residue 96 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 9 optimal weight: 0.5980 chunk 247 optimal weight: 3.9990 chunk 225 optimal weight: 3.9990 chunk 440 optimal weight: 0.0030 chunk 422 optimal weight: 3.9990 chunk 283 optimal weight: 2.9990 chunk 320 optimal weight: 0.9990 chunk 162 optimal weight: 0.9980 chunk 461 optimal weight: 0.9980 chunk 139 optimal weight: 2.9990 chunk 93 skipped: trial refinement blew up (Bond distance > max_reasonable_bond_distance: 53.4772 > 50:) overall best weight: 0.7192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A1896 GLN ** C 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN F 275 GLN ** F 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 373 GLN ** I 429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 146 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3415 r_free = 0.3415 target = 0.109873 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3146 r_free = 0.3146 target = 0.093566 restraints weight = 75511.636| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3198 r_free = 0.3198 target = 0.096619 restraints weight = 33761.429| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.098587 restraints weight = 18727.765| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.099822 restraints weight = 12052.572| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 54)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.100607 restraints weight = 8878.419| |-----------------------------------------------------------------------------| r_work (final): 0.3243 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7510 moved from start: 0.3333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.149 43177 Z= 0.175 Angle : 0.707 59.199 59256 Z= 0.380 Chirality : 0.045 0.292 6751 Planarity : 0.005 0.071 6807 Dihedral : 20.401 177.850 7709 Min Nonbonded Distance : 1.906 Molprobity Statistics. All-atom Clashscore : 10.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 2.44 % Allowed : 22.52 % Favored : 75.04 % Cbeta Deviations : 0.02 % 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: 1.18 (0.12), residues: 4663 helix: 1.62 (0.11), residues: 2323 sheet: -0.25 (0.19), residues: 684 loop : 0.20 (0.15), residues: 1656 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.041 0.001 ARG J 330 TYR 0.036 0.002 TYR V 88 PHE 0.042 0.001 PHE H 297 TRP 0.032 0.002 TRP A 682 HIS 0.012 0.001 HIS G 241 Details of bonding type rmsd/Z covalent geometry : bond 0.00383 / 0.18 (43169) covalent geometry : angle 0.70632 / 0.38 (59247) hydrogen bonds : bond 0.04044 / 2.71 ( 2065) hydrogen bonds : angle 4.03266 / 2.92 ( 5700) metal coordination : bond 0.01223 / 0.44 ( 8) metal coordination : angle 2.64433 / 1.48 ( 9) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9326 Ramachandran restraints generated. 4663 Oldfield, 0 Emsley, 4663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1658 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 1559 time to evaluate : 1.406 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 619 ARG cc_start: 0.7067 (mtt180) cc_final: 0.6716 (mtt180) REVERT: A 634 GLU cc_start: 0.7799 (mt-10) cc_final: 0.7469 (mm-30) REVERT: A 649 LYS cc_start: 0.7928 (mtmm) cc_final: 0.7238 (mttp) REVERT: A 683 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7431 (tm-30) REVERT: A 694 LYS cc_start: 0.8041 (mttt) cc_final: 0.6496 (mtmm) REVERT: A 703 LYS cc_start: 0.8640 (mtpp) cc_final: 0.8250 (mtpp) REVERT: A 710 GLN cc_start: 0.7693 (pp30) cc_final: 0.7387 (pp30) REVERT: A 719 HIS cc_start: 0.6833 (m90) cc_final: 0.6199 (m-70) REVERT: A 726 LYS cc_start: 0.8744 (mmmm) cc_final: 0.8352 (tppp) REVERT: A 738 LYS cc_start: 0.8247 (mtpt) cc_final: 0.7942 (mmpt) REVERT: A 751 ILE cc_start: 0.8326 (tt) cc_final: 0.8107 (tt) REVERT: A 781 SER cc_start: 0.8220 (t) cc_final: 0.7827 (p) REVERT: A 805 GLU cc_start: 0.7828 (mm-30) cc_final: 0.7613 (mm-30) REVERT: A 823 GLU cc_start: 0.6971 (tm-30) cc_final: 0.6403 (tp30) REVERT: A 827 LYS cc_start: 0.8674 (mtpt) cc_final: 0.7925 (mtpt) REVERT: A 842 LYS cc_start: 0.8359 (mtmm) cc_final: 0.8053 (mtmm) REVERT: A 846 GLU cc_start: 0.7431 (mm-30) cc_final: 0.7051 (tp30) REVERT: A 849 MET cc_start: 0.7418 (tpp) cc_final: 0.7108 (tpp) REVERT: A 939 GLN cc_start: 0.7647 (mm-40) cc_final: 0.7416 (mm110) REVERT: A 947 ASP cc_start: 0.7341 (t0) cc_final: 0.7037 (t0) REVERT: A 958 TYR cc_start: 0.7569 (t80) cc_final: 0.6348 (t80) REVERT: A 964 LEU cc_start: 0.8554 (mt) cc_final: 0.8182 (tp) REVERT: A 966 ARG cc_start: 0.6747 (mtp85) cc_final: 0.6528 (mtp85) REVERT: A 972 ARG cc_start: 0.6751 (ttp80) cc_final: 0.6277 (ttp80) REVERT: A 976 GLU cc_start: 0.7501 (mt-10) cc_final: 0.7093 (mt-10) REVERT: A 992 MET cc_start: 0.2871 (tpp) cc_final: 0.2496 (mmm) REVERT: A 1893 ARG cc_start: 0.7445 (mtt180) cc_final: 0.7138 (tpp80) REVERT: A 1897 ARG cc_start: 0.7358 (ttt-90) cc_final: 0.7052 (ttt-90) REVERT: A 1906 GLN cc_start: 0.8173 (mm110) cc_final: 0.7777 (mm110) REVERT: A 1907 LEU cc_start: 0.8014 (mt) cc_final: 0.7667 (mm) REVERT: A 1949 TRP cc_start: 0.8173 (m100) cc_final: 0.7081 (m100) REVERT: A 1961 PHE cc_start: 0.7788 (m-80) cc_final: 0.7551 (m-80) REVERT: A 1979 VAL cc_start: 0.8605 (t) cc_final: 0.8146 (m) REVERT: A 2023 ARG cc_start: 0.7361 (mmm160) cc_final: 0.6807 (mmm160) REVERT: A 2062 VAL cc_start: 0.8407 (t) cc_final: 0.8055 (p) REVERT: A 2076 GLU cc_start: 0.6888 (mt-10) cc_final: 0.5759 (mt-10) REVERT: A 2086 TYR cc_start: 0.7176 (p90) cc_final: 0.6760 (p90) REVERT: A 2103 GLU cc_start: 0.7633 (pp20) cc_final: 0.7264 (pp20) REVERT: A 2109 LYS cc_start: 0.8245 (mmtp) cc_final: 0.8000 (mmtp) REVERT: A 2144 MET cc_start: 0.7721 (mmt) cc_final: 0.7322 (mmm) REVERT: A 2150 ASP cc_start: 0.7019 (m-30) cc_final: 0.6564 (m-30) REVERT: A 2168 SER cc_start: 0.8650 (m) cc_final: 0.7491 (p) REVERT: A 2174 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7305 (mm-30) REVERT: A 2182 GLN cc_start: 0.7575 (mt0) cc_final: 0.7242 (mt0) REVERT: B 192 ARG cc_start: 0.7910 (mtp180) cc_final: 0.7570 (ttp80) REVERT: B 265 PHE cc_start: 0.7960 (m-10) cc_final: 0.7655 (m-80) REVERT: B 275 GLU cc_start: 0.7616 (tp30) cc_final: 0.7253 (tp30) REVERT: C 7 ASP cc_start: 0.5981 (t0) cc_final: 0.5669 (t0) REVERT: C 23 SER cc_start: 0.7608 (m) cc_final: 0.7204 (p) REVERT: C 38 LYS cc_start: 0.7949 (tttt) cc_final: 0.7625 (tttt) REVERT: C 72 ARG cc_start: 0.7556 (tpp80) cc_final: 0.6769 (mmm-85) REVERT: C 76 ASP cc_start: 0.7722 (m-30) cc_final: 0.7400 (m-30) REVERT: C 81 LYS cc_start: 0.7994 (tppp) cc_final: 0.7207 (tppp) REVERT: C 82 GLU cc_start: 0.7428 (tp30) cc_final: 0.7121 (tp30) REVERT: C 84 TYR cc_start: 0.7438 (m-80) cc_final: 0.7144 (m-10) REVERT: C 106 GLN cc_start: 0.8602 (mt0) cc_final: 0.7995 (mt0) REVERT: C 166 LYS cc_start: 0.5858 (mmtt) cc_final: 0.5562 (mptt) REVERT: C 172 ARG cc_start: 0.8049 (ttp-110) cc_final: 0.7650 (ttp-170) REVERT: C 185 LYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7671 (mtmm) REVERT: C 204 GLN cc_start: 0.7913 (tp40) cc_final: 0.7594 (tp40) REVERT: C 215 ASP cc_start: 0.6476 (t0) cc_final: 0.5456 (t0) REVERT: C 217 TYR cc_start: 0.7828 (m-80) cc_final: 0.7061 (m-10) REVERT: C 218 ARG cc_start: 0.6551 (ttp80) cc_final: 0.6044 (ttp80) REVERT: C 221 ASP cc_start: 0.7754 (m-30) cc_final: 0.7406 (m-30) REVERT: C 226 LYS cc_start: 0.7771 (mptt) cc_final: 0.7400 (mptt) REVERT: C 230 ASN cc_start: 0.8048 (t0) cc_final: 0.7775 (t0) REVERT: C 246 LYS cc_start: 0.8056 (mmmt) cc_final: 0.7307 (mmmt) REVERT: C 248 PHE cc_start: 0.8573 (p90) cc_final: 0.8063 (p90) REVERT: C 254 GLU cc_start: 0.8308 (mp0) cc_final: 0.7871 (pm20) REVERT: C 279 GLU cc_start: 0.7254 (tp30) cc_final: 0.6822 (tp30) REVERT: C 280 ILE cc_start: 0.7817 (mt) cc_final: 0.7508 (mm) REVERT: C 361 GLU cc_start: 0.7454 (mm-30) cc_final: 0.6224 (tp30) REVERT: C 370 ASP cc_start: 0.7836 (t0) cc_final: 0.7625 (t0) REVERT: C 372 PHE cc_start: 0.8057 (t80) cc_final: 0.7697 (t80) REVERT: C 380 GLU cc_start: 0.7881 (mp0) cc_final: 0.7602 (mp0) REVERT: C 393 LYS cc_start: 0.8127 (mttt) cc_final: 0.7803 (mtpp) REVERT: D 30 ARG cc_start: 0.7326 (ttm170) cc_final: 0.7076 (ttm170) REVERT: E 21 VAL cc_start: 0.8301 (t) cc_final: 0.8026 (p) REVERT: E 43 GLU cc_start: 0.7079 (mp0) cc_final: 0.6834 (mp0) REVERT: E 81 LEU cc_start: 0.8269 (mt) cc_final: 0.8000 (mm) REVERT: E 85 GLN cc_start: 0.8291 (mm-40) cc_final: 0.7863 (mm-40) REVERT: E 86 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7443 (mm-30) REVERT: E 100 GLU cc_start: 0.7204 (mt-10) cc_final: 0.6961 (mt-10) REVERT: E 105 GLU cc_start: 0.7437 (mt-10) cc_final: 0.7056 (mt-10) REVERT: E 107 LYS cc_start: 0.7568 (ptpt) cc_final: 0.7182 (pttt) REVERT: E 110 GLU cc_start: 0.7237 (tp30) cc_final: 0.6809 (tp30) REVERT: E 118 ARG cc_start: 0.6900 (mtp85) cc_final: 0.6679 (mtp85) REVERT: E 127 THR cc_start: 0.8279 (m) cc_final: 0.7815 (p) REVERT: E 134 GLU cc_start: 0.7173 (tt0) cc_final: 0.6669 (tt0) REVERT: E 162 LYS cc_start: 0.8376 (ptmt) cc_final: 0.8006 (ptmt) REVERT: E 168 LYS cc_start: 0.8140 (ttmt) cc_final: 0.7750 (ttmm) REVERT: E 175 SER cc_start: 0.8584 (m) cc_final: 0.8368 (p) REVERT: E 181 GLN cc_start: 0.7360 (mt0) cc_final: 0.6986 (mp10) REVERT: E 182 LYS cc_start: 0.8051 (mtmt) cc_final: 0.7721 (mtmt) REVERT: E 185 VAL cc_start: 0.8167 (t) cc_final: 0.7887 (m) REVERT: E 267 LYS cc_start: 0.7585 (mttp) cc_final: 0.7330 (mttp) REVERT: E 268 LYS cc_start: 0.7894 (mttt) cc_final: 0.7616 (mtmt) REVERT: E 302 ASP cc_start: 0.6670 (t0) cc_final: 0.6365 (t0) REVERT: E 320 GLU cc_start: 0.7446 (mt-10) cc_final: 0.7032 (mt-10) REVERT: E 327 VAL cc_start: 0.8325 (t) cc_final: 0.7921 (p) REVERT: E 339 ARG cc_start: 0.8148 (mmm160) cc_final: 0.7694 (mtp85) REVERT: E 372 LYS cc_start: 0.8416 (mtpt) cc_final: 0.8151 (ttpp) REVERT: E 442 SER cc_start: 0.7753 (m) cc_final: 0.7471 (p) REVERT: E 445 LYS cc_start: 0.8132 (mmtp) cc_final: 0.7791 (mmtp) REVERT: E 446 ILE cc_start: 0.8261 (mt) cc_final: 0.7864 (tp) REVERT: F 29 ARG cc_start: 0.7536 (mpt-90) cc_final: 0.7280 (mpt-90) REVERT: F 38 GLU cc_start: 0.7569 (mm-30) cc_final: 0.7346 (mm-30) REVERT: F 59 VAL cc_start: 0.7669 (m) cc_final: 0.7313 (p) REVERT: F 123 PHE cc_start: 0.7899 (m-10) cc_final: 0.7608 (m-80) REVERT: F 139 GLU cc_start: 0.6885 (tt0) cc_final: 0.6491 (tt0) REVERT: F 144 GLU cc_start: 0.7121 (tt0) cc_final: 0.6880 (tp30) REVERT: F 147 ILE cc_start: 0.7949 (mt) cc_final: 0.7582 (tt) REVERT: F 162 THR cc_start: 0.8553 (m) cc_final: 0.8062 (p) REVERT: F 192 VAL cc_start: 0.8483 (t) cc_final: 0.8124 (p) REVERT: F 196 ASP cc_start: 0.7114 (t0) cc_final: 0.6692 (p0) REVERT: F 197 LYS cc_start: 0.8059 (mtpt) cc_final: 0.7605 (mtpp) REVERT: F 234 LYS cc_start: 0.7950 (mttt) cc_final: 0.7534 (mttt) REVERT: F 279 LYS cc_start: 0.8136 (tppp) cc_final: 0.7895 (tptm) REVERT: F 288 LYS cc_start: 0.8064 (tttt) cc_final: 0.7790 (tttp) REVERT: F 300 GLU cc_start: 0.7297 (mm-30) cc_final: 0.6557 (mm-30) REVERT: F 306 ILE cc_start: 0.8182 (tp) cc_final: 0.7884 (tt) REVERT: F 326 MET cc_start: 0.7782 (mtm) cc_final: 0.7386 (mtp) REVERT: F 377 GLU cc_start: 0.6797 (tp30) cc_final: 0.6472 (tt0) REVERT: F 411 LEU cc_start: 0.8102 (mt) cc_final: 0.7875 (mm) REVERT: F 416 ARG cc_start: 0.8138 (ptt90) cc_final: 0.7490 (ptt-90) REVERT: F 417 LYS cc_start: 0.8417 (mttm) cc_final: 0.8209 (mttm) REVERT: F 426 ILE cc_start: 0.8333 (mt) cc_final: 0.8130 (mm) REVERT: F 444 LYS cc_start: 0.8468 (mmtp) cc_final: 0.8069 (mmtp) REVERT: F 445 GLU cc_start: 0.7248 (mm-30) cc_final: 0.6684 (mm-30) REVERT: F 452 PHE cc_start: 0.7314 (m-80) cc_final: 0.7110 (m-10) REVERT: G 46 ARG cc_start: 0.7885 (ttp-110) cc_final: 0.7321 (mtp85) REVERT: G 61 MET cc_start: 0.7799 (mmm) cc_final: 0.7537 (mmm) REVERT: G 100 GLU cc_start: 0.7270 (mp0) cc_final: 0.6882 (mp0) REVERT: G 105 GLU cc_start: 0.7324 (mt-10) cc_final: 0.7099 (mt-10) REVERT: G 113 MET cc_start: 0.7584 (tpt) cc_final: 0.7268 (tpt) REVERT: G 116 PHE cc_start: 0.8168 (m-80) cc_final: 0.7786 (m-80) REVERT: G 123 ARG cc_start: 0.7182 (ttm170) cc_final: 0.6930 (ttm170) REVERT: G 125 LYS cc_start: 0.8218 (mtmt) cc_final: 0.7900 (mmmt) REVERT: G 128 LYS cc_start: 0.8426 (tttt) cc_final: 0.7467 (tppt) REVERT: G 134 GLU cc_start: 0.7767 (tt0) cc_final: 0.7182 (tm-30) REVERT: G 137 GLU cc_start: 0.7229 (tt0) cc_final: 0.6435 (tm-30) REVERT: G 152 LYS cc_start: 0.6996 (mttm) cc_final: 0.6597 (mttm) REVERT: G 157 VAL cc_start: 0.7741 (t) cc_final: 0.7452 (p) REVERT: G 158 ILE cc_start: 0.8491 (mt) cc_final: 0.7655 (mp) REVERT: G 165 LYS cc_start: 0.7789 (pttp) cc_final: 0.7351 (ptmm) REVERT: G 168 LYS cc_start: 0.7337 (tttm) cc_final: 0.6734 (ttmm) REVERT: G 186 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7278 (mt-10) REVERT: G 193 ILE cc_start: 0.8058 (mt) cc_final: 0.7829 (mt) REVERT: G 194 GLU cc_start: 0.7407 (tp30) cc_final: 0.7141 (tp30) REVERT: G 205 ARG cc_start: 0.7230 (tpp80) cc_final: 0.6427 (ttm-80) REVERT: G 221 VAL cc_start: 0.8569 (m) cc_final: 0.8176 (p) REVERT: G 273 ASP cc_start: 0.7078 (m-30) cc_final: 0.6764 (m-30) REVERT: G 281 LYS cc_start: 0.8030 (mtpp) cc_final: 0.7708 (mtpp) REVERT: G 308 ASP cc_start: 0.7058 (p0) cc_final: 0.5894 (p0) REVERT: G 311 CYS cc_start: 0.8375 (m) cc_final: 0.8030 (m) REVERT: G 320 GLU cc_start: 0.7007 (mt-10) cc_final: 0.6382 (mp0) REVERT: G 326 ILE cc_start: 0.8737 (mt) cc_final: 0.8360 (tt) REVERT: G 366 TYR cc_start: 0.8096 (m-80) cc_final: 0.7681 (m-80) REVERT: G 396 GLU cc_start: 0.7045 (tp30) cc_final: 0.6679 (tp30) REVERT: G 416 LEU cc_start: 0.8413 (tp) cc_final: 0.8160 (tt) REVERT: G 432 GLU cc_start: 0.7141 (tt0) cc_final: 0.6883 (tt0) REVERT: G 445 LYS cc_start: 0.8524 (mttm) cc_final: 0.8055 (mtpp) REVERT: H 19 ILE cc_start: 0.8705 (tt) cc_final: 0.8251 (tp) REVERT: H 37 LEU cc_start: 0.8721 (mt) cc_final: 0.8336 (mt) REVERT: H 38 GLU cc_start: 0.7723 (mm-30) cc_final: 0.7255 (mm-30) REVERT: H 41 GLN cc_start: 0.8070 (tp40) cc_final: 0.7501 (tm-30) REVERT: H 54 ARG cc_start: 0.7944 (ttt90) cc_final: 0.7119 (mtp180) REVERT: H 111 LEU cc_start: 0.8409 (mp) cc_final: 0.8185 (mp) REVERT: H 115 LYS cc_start: 0.7923 (mtmm) cc_final: 0.7619 (mtmm) REVERT: H 117 GLU cc_start: 0.7599 (tp30) cc_final: 0.7118 (tp30) REVERT: H 121 GLN cc_start: 0.7874 (mt0) cc_final: 0.7525 (mt0) REVERT: H 132 LYS cc_start: 0.8385 (ttmm) cc_final: 0.8065 (ttmm) REVERT: H 162 THR cc_start: 0.8663 (m) cc_final: 0.8251 (p) REVERT: H 167 GLU cc_start: 0.7577 (mt-10) cc_final: 0.7255 (mt-10) REVERT: H 168 MET cc_start: 0.6790 (ttm) cc_final: 0.5044 (ttm) REVERT: H 184 LYS cc_start: 0.8216 (ttpt) cc_final: 0.7844 (ttpt) REVERT: H 192 VAL cc_start: 0.8134 (t) cc_final: 0.7869 (m) REVERT: H 197 LYS cc_start: 0.7778 (mtpt) cc_final: 0.7428 (mtpt) REVERT: H 204 LYS cc_start: 0.8515 (mtpt) cc_final: 0.8211 (mtpt) REVERT: H 231 GLU cc_start: 0.7241 (tt0) cc_final: 0.6611 (tp30) REVERT: H 233 GLN cc_start: 0.7543 (mt0) cc_final: 0.6796 (mt0) REVERT: H 246 GLU cc_start: 0.7343 (mt-10) cc_final: 0.7049 (mt-10) REVERT: H 271 GLU cc_start: 0.7659 (mp0) cc_final: 0.7221 (mm-30) REVERT: H 290 GLU cc_start: 0.6846 (tt0) cc_final: 0.6380 (tt0) REVERT: H 300 GLU cc_start: 0.7239 (mt-10) cc_final: 0.6886 (mt-10) REVERT: H 303 MET cc_start: 0.6803 (mmp) cc_final: 0.6489 (mmt) REVERT: H 307 GLU cc_start: 0.7699 (mm-30) cc_final: 0.7199 (mm-30) REVERT: H 313 ASN cc_start: 0.7236 (m-40) cc_final: 0.6625 (m-40) REVERT: H 314 ARG cc_start: 0.6832 (mmt180) cc_final: 0.6195 (mmt180) REVERT: H 329 ASN cc_start: 0.6854 (p0) cc_final: 0.6405 (p0) REVERT: H 349 ASP cc_start: 0.6934 (p0) cc_final: 0.6556 (p0) REVERT: H 368 LYS cc_start: 0.8551 (ttmt) cc_final: 0.8074 (ttpp) REVERT: H 376 GLU cc_start: 0.7069 (tp30) cc_final: 0.6713 (tp30) REVERT: H 388 THR cc_start: 0.8232 (p) cc_final: 0.7968 (t) REVERT: H 393 ILE cc_start: 0.8283 (mt) cc_final: 0.7929 (mm) REVERT: H 404 GLN cc_start: 0.7016 (mm-40) cc_final: 0.6593 (mm110) REVERT: H 427 LYS cc_start: 0.8118 (mmtp) cc_final: 0.7758 (mmtp) REVERT: H 444 LYS cc_start: 0.8124 (mttp) cc_final: 0.7800 (tttp) REVERT: H 447 GLN cc_start: 0.7605 (tp40) cc_final: 0.7152 (tp-100) REVERT: I 21 VAL cc_start: 0.8005 (t) cc_final: 0.7618 (p) REVERT: I 22 LYS cc_start: 0.8592 (mmtt) cc_final: 0.8093 (mmmm) REVERT: I 28 GLU cc_start: 0.7353 (mp0) cc_final: 0.7073 (mp0) REVERT: I 52 ILE cc_start: 0.8205 (mm) cc_final: 0.7982 (mt) REVERT: I 60 LYS cc_start: 0.8185 (ptpt) cc_final: 0.7882 (ptpt) REVERT: I 83 ILE cc_start: 0.8078 (mt) cc_final: 0.7795 (mm) REVERT: I 113 MET cc_start: 0.6934 (mmm) cc_final: 0.6680 (mmm) REVERT: I 125 LYS cc_start: 0.8030 (ttpp) cc_final: 0.7737 (ttpp) REVERT: I 129 GLU cc_start: 0.6939 (mt-10) cc_final: 0.6281 (mt-10) REVERT: I 137 GLU cc_start: 0.6922 (tp30) cc_final: 0.6668 (tm-30) REVERT: I 158 ILE cc_start: 0.8463 (mm) cc_final: 0.7511 (mt) REVERT: I 177 PHE cc_start: 0.7878 (t80) cc_final: 0.7145 (t80) REVERT: I 178 GLU cc_start: 0.7149 (tp30) cc_final: 0.6719 (tp30) REVERT: I 181 GLN cc_start: 0.7693 (mt0) cc_final: 0.7472 (mt0) REVERT: I 185 VAL cc_start: 0.8674 (t) cc_final: 0.7763 (p) REVERT: I 186 GLU cc_start: 0.6925 (mm-30) cc_final: 0.6504 (mm-30) REVERT: I 189 ASP cc_start: 0.7216 (m-30) cc_final: 0.6949 (m-30) REVERT: I 201 LYS cc_start: 0.7123 (ttmt) cc_final: 0.6786 (tttt) REVERT: I 215 LEU cc_start: 0.8581 (tp) cc_final: 0.8322 (tp) REVERT: I 218 GLU cc_start: 0.6725 (tm-30) cc_final: 0.6071 (tm-30) REVERT: I 274 LYS cc_start: 0.7643 (tptt) cc_final: 0.7358 (tptm) REVERT: I 280 ASN cc_start: 0.8033 (m-40) cc_final: 0.7506 (m-40) REVERT: I 285 LYS cc_start: 0.8154 (tttp) cc_final: 0.7900 (ttmm) REVERT: I 303 GLU cc_start: 0.7221 (mm-30) cc_final: 0.7000 (mm-30) REVERT: I 313 THR cc_start: 0.7860 (m) cc_final: 0.7249 (p) REVERT: I 332 ASN cc_start: 0.7934 (p0) cc_final: 0.7647 (p0) REVERT: I 362 ARG cc_start: 0.7072 (ttp80) cc_final: 0.6812 (ttp80) REVERT: I 371 MET cc_start: 0.7920 (mtt) cc_final: 0.7606 (mtm) REVERT: I 376 LYS cc_start: 0.8221 (tptp) cc_final: 0.7922 (tptp) REVERT: I 388 GLU cc_start: 0.7701 (tp30) cc_final: 0.7303 (tp30) REVERT: I 392 ASN cc_start: 0.7808 (m-40) cc_final: 0.7305 (m-40) REVERT: I 432 GLU cc_start: 0.7328 (tt0) cc_final: 0.7039 (tp30) REVERT: I 441 LYS cc_start: 0.7983 (mttm) cc_final: 0.7374 (mtpp) REVERT: I 443 SER cc_start: 0.8193 (t) cc_final: 0.7921 (m) REVERT: J 43 SER cc_start: 0.8429 (t) cc_final: 0.8103 (m) REVERT: J 65 GLU cc_start: 0.6797 (tm-30) cc_final: 0.6453 (tm-30) REVERT: J 112 GLU cc_start: 0.6229 (tp30) cc_final: 0.6016 (tp30) REVERT: J 147 ILE cc_start: 0.7844 (mt) cc_final: 0.7620 (mm) REVERT: J 160 LYS cc_start: 0.7728 (mmtm) cc_final: 0.7077 (mmtm) REVERT: J 162 THR cc_start: 0.8759 (m) cc_final: 0.8224 (p) REVERT: J 171 ILE cc_start: 0.8357 (tt) cc_final: 0.8098 (tp) REVERT: J 178 MET cc_start: 0.8196 (tpp) cc_final: 0.7581 (tpp) REVERT: J 180 GLU cc_start: 0.7518 (mt-10) cc_final: 0.7294 (tt0) REVERT: J 182 LEU cc_start: 0.8315 (mt) cc_final: 0.8058 (mt) REVERT: J 185 ASP cc_start: 0.7066 (t0) cc_final: 0.6769 (t0) REVERT: J 231 GLU cc_start: 0.7025 (mm-30) cc_final: 0.6782 (mm-30) REVERT: J 237 GLU cc_start: 0.6943 (tm-30) cc_final: 0.6134 (tm-30) REVERT: J 248 ASP cc_start: 0.6675 (m-30) cc_final: 0.6381 (m-30) REVERT: J 251 ASN cc_start: 0.7713 (m-40) cc_final: 0.7194 (m110) REVERT: J 264 ASP cc_start: 0.6720 (m-30) cc_final: 0.6231 (m-30) REVERT: J 284 ARG cc_start: 0.7578 (ttp80) cc_final: 0.7285 (ttt180) REVERT: J 285 GLU cc_start: 0.7146 (mm-30) cc_final: 0.6693 (mm-30) REVERT: J 303 MET cc_start: 0.7714 (mmp) cc_final: 0.7482 (mmm) REVERT: J 306 ILE cc_start: 0.8071 (tp) cc_final: 0.7825 (tp) REVERT: J 348 ILE cc_start: 0.7808 (tp) cc_final: 0.7302 (tp) REVERT: J 352 ASP cc_start: 0.7620 (m-30) cc_final: 0.7066 (m-30) REVERT: J 358 SER cc_start: 0.8721 (m) cc_final: 0.8131 (p) REVERT: J 369 GLN cc_start: 0.7664 (tp-100) cc_final: 0.7402 (tp-100) REVERT: J 375 CYS cc_start: 0.8247 (m) cc_final: 0.7748 (m) REVERT: J 384 GLU cc_start: 0.7231 (mm-30) cc_final: 0.6979 (mm-30) REVERT: J 393 ILE cc_start: 0.8679 (mt) cc_final: 0.8315 (mm) REVERT: J 407 THR cc_start: 0.7922 (p) cc_final: 0.7642 (t) REVERT: J 438 ARG cc_start: 0.7921 (mtm180) cc_final: 0.7595 (mtp180) REVERT: J 441 GLN cc_start: 0.8268 (mm-40) cc_final: 0.7778 (mp10) REVERT: Q 59 GLU cc_start: 0.7789 (tt0) cc_final: 0.7344 (tt0) REVERT: Q 85 HIS cc_start: 0.8204 (m170) cc_final: 0.7688 (m90) REVERT: R 62 MET cc_start: 0.7698 (mmm) cc_final: 0.7283 (mmm) REVERT: S 32 ARG cc_start: 0.7807 (tmm-80) cc_final: 0.7536 (tmm-80) REVERT: S 36 LYS cc_start: 0.8200 (mmtm) cc_final: 0.7743 (mmtm) REVERT: S 74 LYS cc_start: 0.8748 (mtmt) cc_final: 0.8507 (mtmt) REVERT: S 87 VAL cc_start: 0.8862 (t) cc_final: 0.8635 (p) REVERT: T 57 LYS cc_start: 0.8068 (mmmt) cc_final: 0.7685 (mmmt) REVERT: T 68 ASP cc_start: 0.7404 (t0) cc_final: 0.7175 (t0) REVERT: T 76 GLU cc_start: 0.7145 (tp30) cc_final: 0.6806 (tp30) REVERT: T 78 SER cc_start: 0.8621 (p) cc_final: 0.8342 (p) REVERT: T 108 LYS cc_start: 0.8218 (mtmm) cc_final: 0.7800 (mtmm) REVERT: U 97 GLU cc_start: 0.7594 (mt-10) cc_final: 0.7180 (mt-10) REVERT: U 99 TYR cc_start: 0.8505 (t80) cc_final: 0.8141 (t80) REVERT: U 105 GLU cc_start: 0.7422 (tt0) cc_final: 0.7067 (tt0) REVERT: V 67 ARG cc_start: 0.7893 (ttm-80) cc_final: 0.7672 (ttm-80) REVERT: V 68 ASP cc_start: 0.7657 (m-30) cc_final: 0.7145 (m-30) REVERT: V 71 THR cc_start: 0.8769 (m) cc_final: 0.8531 (p) REVERT: W 40 ARG cc_start: 0.8115 (mtp-110) cc_final: 0.7765 (mtp85) REVERT: W 52 ARG cc_start: 0.8199 (mtm-85) cc_final: 0.7932 (mtm-85) REVERT: W 69 ARG cc_start: 0.8584 (mtm-85) cc_final: 0.7988 (mtm-85) REVERT: W 90 MET cc_start: 0.7548 (mmm) cc_final: 0.7300 (mmm) REVERT: W 126 LEU cc_start: 0.8349 (tp) cc_final: 0.8125 (tp) REVERT: X 27 GLN cc_start: 0.8677 (mm110) cc_final: 0.8241 (mm-40) REVERT: X 67 ARG cc_start: 0.8024 (ttp80) cc_final: 0.7485 (ptp-110) REVERT: X 78 ARG cc_start: 0.8059 (ttp-110) cc_final: 0.7512 (ttp80) REVERT: X 84 MET cc_start: 0.8074 (mmm) cc_final: 0.7810 (mmm) REVERT: X 96 THR cc_start: 0.8882 (OUTLIER) cc_final: 0.8561 (t) outliers start: 99 outliers final: 92 residues processed: 1588 average time/residue: 0.3029 time to fit residues: 746.0778 Evaluate side-chains 1646 residues out of total 4054 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 95 poor density : 1551 time to evaluate : 1.524 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 618 LEU Chi-restraints excluded: chain A residue 683 GLU Chi-restraints excluded: chain A residue 706 LYS Chi-restraints excluded: chain A residue 722 ILE Chi-restraints excluded: chain A residue 742 TYR Chi-restraints excluded: chain A residue 818 SER Chi-restraints excluded: chain A residue 901 CYS Chi-restraints excluded: chain A residue 918 THR Chi-restraints excluded: chain A residue 959 GLU Chi-restraints excluded: chain A residue 974 LEU Chi-restraints excluded: chain A residue 1886 LEU Chi-restraints excluded: chain A residue 1914 LEU Chi-restraints excluded: chain A residue 1967 ASP Chi-restraints excluded: chain A residue 2014 LEU Chi-restraints excluded: chain A residue 2028 MET Chi-restraints excluded: chain A residue 2115 ILE Chi-restraints excluded: chain A residue 2155 ILE Chi-restraints excluded: chain A residue 2169 GLU Chi-restraints excluded: chain A residue 2183 LYS Chi-restraints excluded: chain C residue 185 LYS Chi-restraints excluded: chain C residue 209 VAL Chi-restraints excluded: chain C residue 267 ILE Chi-restraints excluded: chain C residue 308 GLU Chi-restraints excluded: chain C residue 309 MET Chi-restraints excluded: chain C residue 369 ASN Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 202 ARG Chi-restraints excluded: chain E residue 203 GLN Chi-restraints excluded: chain E residue 219 GLU Chi-restraints excluded: chain E residue 263 LEU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 295 VAL Chi-restraints excluded: chain E residue 301 VAL Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 356 ASP Chi-restraints excluded: chain E residue 364 MET Chi-restraints excluded: chain F residue 20 GLU Chi-restraints excluded: chain F residue 201 LYS Chi-restraints excluded: chain F residue 246 GLU Chi-restraints excluded: chain F residue 258 LEU Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 437 SER Chi-restraints excluded: chain G residue 114 GLU Chi-restraints excluded: chain G residue 147 MET Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 200 VAL Chi-restraints excluded: chain G residue 279 ILE Chi-restraints excluded: chain G residue 294 LEU Chi-restraints excluded: chain G residue 400 LYS Chi-restraints excluded: chain G residue 408 GLN Chi-restraints excluded: chain G residue 418 LYS Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 177 LYS Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 205 LEU Chi-restraints excluded: chain H residue 211 ARG Chi-restraints excluded: chain H residue 236 LYS Chi-restraints excluded: chain H residue 301 VAL Chi-restraints excluded: chain H residue 338 THR Chi-restraints excluded: chain H residue 391 THR Chi-restraints excluded: chain H residue 395 LEU Chi-restraints excluded: chain H residue 411 LEU Chi-restraints excluded: chain H residue 436 GLU Chi-restraints excluded: chain I residue 108 LYS Chi-restraints excluded: chain I residue 124 ILE Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 256 ILE Chi-restraints excluded: chain I residue 259 MET Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 391 LEU Chi-restraints excluded: chain J residue 37 LEU Chi-restraints excluded: chain J residue 46 MET Chi-restraints excluded: chain J residue 67 LYS Chi-restraints excluded: chain J residue 134 GLU Chi-restraints excluded: chain J residue 144 GLU Chi-restraints excluded: chain J residue 145 ILE Chi-restraints excluded: chain J residue 195 ILE Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 335 ILE Chi-restraints excluded: chain J residue 354 LEU Chi-restraints excluded: chain J residue 365 LYS Chi-restraints excluded: chain J residue 395 LEU Chi-restraints excluded: chain J residue 445 GLU Chi-restraints excluded: chain Q residue 37 LYS Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain S residue 54 VAL Chi-restraints excluded: chain T residue 84 ASN Chi-restraints excluded: chain U residue 92 LEU Chi-restraints excluded: chain V residue 90 LEU Chi-restraints excluded: chain W residue 57 SER Chi-restraints excluded: chain W residue 109 LEU Chi-restraints excluded: chain X residue 95 ARG Chi-restraints excluded: chain X residue 96 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 485 random chunks: chunk 371 optimal weight: 6.9990 chunk 208 optimal weight: 0.7980 chunk 474 optimal weight: 20.0000 chunk 250 optimal weight: 0.6980 chunk 99 optimal weight: 2.9990 chunk 15 optimal weight: 0.9990 chunk 434 optimal weight: 0.0270 chunk 309 optimal weight: 1.9990 chunk 267 optimal weight: 0.1980 chunk 10 optimal weight: 0.4980 chunk 116 optimal weight: 0.9990 overall best weight: 0.4438 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A1896 GLN ** C 312 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 254 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 373 GLN ** G 414 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 429 HIS W 93 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.109777 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3147 r_free = 0.3147 target = 0.093665 restraints weight = 75395.083| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3198 r_free = 0.3198 target = 0.096669 restraints weight = 33671.941| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.098598 restraints weight = 18529.718| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 44)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.099846 restraints weight = 11944.891| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 67)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.100650 restraints weight = 8744.378| |-----------------------------------------------------------------------------| r_work (final): 0.3240 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7505 moved from start: 0.3355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.149 43177 Z= 0.175 Angle : 0.707 59.199 59256 Z= 0.380 Chirality : 0.045 0.292 6751 Planarity : 0.005 0.071 6807 Dihedral : 20.401 177.850 7709 Min Nonbonded Distance : 1.864 Molprobity Statistics. All-atom Clashscore : 11.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 2.34 % Allowed : 22.64 % Favored : 75.01 % Cbeta Deviations : 0.02 % 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: 1.18 (0.12), residues: 4663 helix: 1.62 (0.11), residues: 2323 sheet: -0.25 (0.19), residues: 684 loop : 0.20 (0.15), residues: 1656 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.041 0.001 ARG J 330 TYR 0.036 0.002 TYR V 88 PHE 0.042 0.001 PHE H 297 TRP 0.032 0.002 TRP A 682 HIS 0.012 0.001 HIS G 241 Details of bonding type rmsd/Z covalent geometry : bond 0.00383 / 0.18 (43169) covalent geometry : angle 0.70632 / 0.38 (59247) hydrogen bonds : bond 0.04044 / 2.71 ( 2065) hydrogen bonds : angle 4.03266 / 2.92 ( 5700) metal coordination : bond 0.01223 / 0.44 ( 8) metal coordination : angle 2.64433 / 1.48 ( 9) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12654.50 seconds wall clock time: 217 minutes 12.72 seconds (13032.72 seconds total)